diff --git a/.doctrees/environment.pickle b/.doctrees/environment.pickle index e44777030..d01b77839 100644 Binary files a/.doctrees/environment.pickle and b/.doctrees/environment.pickle differ diff --git a/.doctrees/nbsphinx/xtp-tutorials/DFTGWBSE_ENERGY.ipynb b/.doctrees/nbsphinx/xtp-tutorials/DFTGWBSE_ENERGY.ipynb index 6d4ae67d5..26745ce38 100644 --- a/.doctrees/nbsphinx/xtp-tutorials/DFTGWBSE_ENERGY.ipynb +++ b/.doctrees/nbsphinx/xtp-tutorials/DFTGWBSE_ENERGY.ipynb @@ -43,10 +43,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:14:51.526878Z", - "iopub.status.busy": "2024-08-16T05:14:51.526688Z", - "iopub.status.idle": "2024-08-16T05:14:51.656764Z", - "shell.execute_reply": "2024-08-16T05:14:51.656178Z" + "iopub.execute_input": "2024-08-23T05:29:48.970962Z", + "iopub.status.busy": "2024-08-23T05:29:48.970777Z", + "iopub.status.idle": "2024-08-23T05:29:49.101089Z", + "shell.execute_reply": "2024-08-23T05:29:49.100419Z" } }, "outputs": [ @@ -61,7 +61,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Runs excitation/charge transport tools\r\n", "\r\n", @@ -111,10 +111,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:14:51.659983Z", - "iopub.status.busy": "2024-08-16T05:14:51.659756Z", - "iopub.status.idle": "2024-08-16T05:14:56.564965Z", - "shell.execute_reply": "2024-08-16T05:14:56.564361Z" + "iopub.execute_input": "2024-08-23T05:29:49.104342Z", + "iopub.status.busy": "2024-08-23T05:29:49.104146Z", + "iopub.status.idle": "2024-08-23T05:29:54.222278Z", + "shell.execute_reply": "2024-08-23T05:29:54.221619Z" } }, "outputs": [], @@ -142,10 +142,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:14:56.568494Z", - "iopub.status.busy": "2024-08-16T05:14:56.568020Z", - "iopub.status.idle": "2024-08-16T05:14:56.802901Z", - "shell.execute_reply": "2024-08-16T05:14:56.802312Z" + "iopub.execute_input": "2024-08-23T05:29:54.225682Z", + "iopub.status.busy": "2024-08-23T05:29:54.225256Z", + "iopub.status.idle": "2024-08-23T05:29:54.459240Z", + "shell.execute_reply": "2024-08-23T05:29:54.458670Z" } }, "outputs": [ @@ -175,10 +175,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:14:56.805889Z", - "iopub.status.busy": "2024-08-16T05:14:56.805678Z", - "iopub.status.idle": "2024-08-16T05:14:56.917815Z", - "shell.execute_reply": "2024-08-16T05:14:56.917112Z" + "iopub.execute_input": "2024-08-23T05:29:54.462121Z", + "iopub.status.busy": "2024-08-23T05:29:54.461908Z", + "iopub.status.idle": "2024-08-23T05:29:54.573366Z", + "shell.execute_reply": "2024-08-23T05:29:54.572762Z" } }, "outputs": [ @@ -222,10 +222,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:14:56.921247Z", - "iopub.status.busy": "2024-08-16T05:14:56.920919Z", - "iopub.status.idle": "2024-08-16T05:14:57.032685Z", - "shell.execute_reply": "2024-08-16T05:14:57.032005Z" + "iopub.execute_input": "2024-08-23T05:29:54.576424Z", + "iopub.status.busy": "2024-08-23T05:29:54.576042Z", + "iopub.status.idle": "2024-08-23T05:29:54.686199Z", + "shell.execute_reply": "2024-08-23T05:29:54.685595Z" } }, "outputs": [ @@ -254,10 +254,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:14:57.035881Z", - "iopub.status.busy": "2024-08-16T05:14:57.035515Z", - "iopub.status.idle": "2024-08-16T05:15:01.456426Z", - "shell.execute_reply": "2024-08-16T05:15:01.455810Z" + "iopub.execute_input": "2024-08-23T05:29:54.688785Z", + "iopub.status.busy": "2024-08-23T05:29:54.688578Z", + "iopub.status.idle": "2024-08-23T05:29:59.064820Z", + "shell.execute_reply": "2024-08-23T05:29:59.064214Z" } }, "outputs": [], @@ -285,10 +285,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:01.460030Z", - "iopub.status.busy": "2024-08-16T05:15:01.459614Z", - "iopub.status.idle": "2024-08-16T05:15:04.138145Z", - "shell.execute_reply": "2024-08-16T05:15:04.137560Z" + "iopub.execute_input": "2024-08-23T05:29:59.068226Z", + "iopub.status.busy": "2024-08-23T05:29:59.067712Z", + "iopub.status.idle": "2024-08-23T05:30:01.745521Z", + "shell.execute_reply": "2024-08-23T05:30:01.744900Z" } }, "outputs": [ @@ -303,7 +303,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing tool\r\n", "... partialcharges Evaluating tool\r\n", @@ -317,8 +317,8 @@ "output_type": "stream", "text": [ "\r\n", - "... ... 2024-8-16 5:15:1 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n", - "... ... 2024-8-16 5:15:1 Calculating ESP at CHELPG grid points" + "... ... 2024-8-23 5:29:59 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n", + "... ... 2024-8-23 5:29:59 Calculating ESP at CHELPG grid points" ] }, { @@ -326,8 +326,8 @@ "output_type": "stream", "text": [ "\r\n", - "... ... 2024-8-16 5:15:4 Netcharge constrained to 0\r\n", - "... ... Sum of fitted charges: 2.42306e-14\r\n", + "... ... 2024-8-23 5:30:1 Netcharge constrained to 0\r\n", + "... ... Sum of fitted charges: 2.42549e-14\r\n", "... ... RMSE of fit: 0.00221585\r\n", "... ... RRMSE of fit: 0.107179\r\n", "... ... El Dipole from fitted charges [e*bohr]:\r\n", @@ -355,10 +355,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:04.141169Z", - "iopub.status.busy": "2024-08-16T05:15:04.140963Z", - "iopub.status.idle": "2024-08-16T05:15:04.276396Z", - "shell.execute_reply": "2024-08-16T05:15:04.275822Z" + "iopub.execute_input": "2024-08-23T05:30:01.748509Z", + "iopub.status.busy": "2024-08-23T05:30:01.748301Z", + "iopub.status.idle": "2024-08-23T05:30:01.884177Z", + "shell.execute_reply": "2024-08-23T05:30:01.883541Z" } }, "outputs": [ @@ -373,7 +373,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing tool\r\n", "... spectrum Evaluating tool\r\n", @@ -415,10 +415,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:04.279668Z", - "iopub.status.busy": "2024-08-16T05:15:04.279442Z", - "iopub.status.idle": "2024-08-16T05:15:06.088900Z", - "shell.execute_reply": "2024-08-16T05:15:06.088324Z" + "iopub.execute_input": "2024-08-23T05:30:01.887595Z", + "iopub.status.busy": "2024-08-23T05:30:01.887187Z", + "iopub.status.idle": "2024-08-23T05:30:03.673055Z", + "shell.execute_reply": "2024-08-23T05:30:03.672357Z" } }, "outputs": [ @@ -470,10 +470,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:06.092274Z", - "iopub.status.busy": "2024-08-16T05:15:06.092050Z", - "iopub.status.idle": "2024-08-16T05:15:07.177975Z", - "shell.execute_reply": "2024-08-16T05:15:07.177360Z" + "iopub.execute_input": "2024-08-23T05:30:03.676030Z", + "iopub.status.busy": "2024-08-23T05:30:03.675825Z", + "iopub.status.idle": "2024-08-23T05:30:04.725632Z", + "shell.execute_reply": "2024-08-23T05:30:04.725068Z" } }, "outputs": [ @@ -483,7 +483,7 @@ "text": [ "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n", "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n", - "/tmp/ipykernel_11645/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n", + "/tmp/ipykernel_13597/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n", " df = pd.read_table(\"methane_spectrum.dat\", comment=\"#\", sep='\\s+',names=columns)\n" ] }, diff --git a/.doctrees/nbsphinx/xtp-tutorials/LAMMPS_KMC.ipynb b/.doctrees/nbsphinx/xtp-tutorials/LAMMPS_KMC.ipynb index 30c4fb978..98249d82b 100644 --- a/.doctrees/nbsphinx/xtp-tutorials/LAMMPS_KMC.ipynb +++ b/.doctrees/nbsphinx/xtp-tutorials/LAMMPS_KMC.ipynb @@ -35,10 +35,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:09.793139Z", - "iopub.status.busy": "2024-08-16T05:15:09.792951Z", - "iopub.status.idle": "2024-08-16T05:15:11.485835Z", - "shell.execute_reply": "2024-08-16T05:15:11.485219Z" + "iopub.execute_input": "2024-08-23T05:30:07.178793Z", + "iopub.status.busy": "2024-08-23T05:30:07.178606Z", + "iopub.status.idle": "2024-08-23T05:30:08.844984Z", + "shell.execute_reply": "2024-08-23T05:30:08.844362Z" } }, "outputs": [ @@ -108,10 +108,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:11.489259Z", - "iopub.status.busy": "2024-08-16T05:15:11.489059Z", - "iopub.status.idle": "2024-08-16T05:15:12.554269Z", - "shell.execute_reply": "2024-08-16T05:15:12.553702Z" + "iopub.execute_input": "2024-08-23T05:30:08.848599Z", + "iopub.status.busy": "2024-08-23T05:30:08.848225Z", + "iopub.status.idle": "2024-08-23T05:30:09.888458Z", + "shell.execute_reply": "2024-08-23T05:30:09.887791Z" } }, "outputs": [ @@ -126,7 +126,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... eanalyze\r\n", @@ -142,7 +142,11 @@ "text": [ ".... \r\n", "... eanalyze\r\n", - " Using 1 threads" + " Using 1 threads\r\n", + "... ... Short-listed 1000 segments (pattern='*')\r\n", + "... ... ... NOTE Statistics of site energies and spatial correlations thereof are based on the short-listed segments only. \r\n", + "... ... ... Statistics of site-energy differences operate on the full list.\r\n", + "... ... excited state e" ] }, { @@ -150,11 +154,8 @@ "output_type": "stream", "text": [ "\r\n", - "... ... Short-listed 1000 segments (pattern='*')\r\n", - "... ... ... NOTE Statistics of site energies and spatial correlations thereof are based on the short-listed segments only. \r\n", - "... ... ... Statistics of site-energy differences operate on the full list.\r\n", - "... ... excited state e\r\n", - "... ... excited state h" + "... ... excited state h\r\n", + "... ... excited state s" ] }, { @@ -162,7 +163,7 @@ "output_type": "stream", "text": [ "\r\n", - "... ... excited state s" + "... ... excited state t" ] }, { @@ -170,7 +171,6 @@ "output_type": "stream", "text": [ "\r\n", - "... ... excited state t\r\n", "Changes have not been written to state file.\r\n" ] } @@ -191,10 +191,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:12.557388Z", - "iopub.status.busy": "2024-08-16T05:15:12.556895Z", - "iopub.status.idle": "2024-08-16T05:15:12.668979Z", - "shell.execute_reply": "2024-08-16T05:15:12.668244Z" + "iopub.execute_input": "2024-08-23T05:30:09.891507Z", + "iopub.status.busy": "2024-08-23T05:30:09.891099Z", + "iopub.status.idle": "2024-08-23T05:30:10.002803Z", + "shell.execute_reply": "2024-08-23T05:30:10.002245Z" } }, "outputs": [ @@ -228,10 +228,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:12.672692Z", - "iopub.status.busy": "2024-08-16T05:15:12.672210Z", - "iopub.status.idle": "2024-08-16T05:15:13.766525Z", - "shell.execute_reply": "2024-08-16T05:15:13.765584Z" + "iopub.execute_input": "2024-08-23T05:30:10.005472Z", + "iopub.status.busy": "2024-08-23T05:30:10.005273Z", + "iopub.status.idle": "2024-08-23T05:30:11.056006Z", + "shell.execute_reply": "2024-08-23T05:30:11.055246Z" } }, "outputs": [ @@ -241,7 +241,7 @@ "text": [ "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n", "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n", - "/tmp/ipykernel_11686/2362228021.py:5: SyntaxWarning: invalid escape sequence '\\s'\n", + "/tmp/ipykernel_13638/2362228021.py:5: SyntaxWarning: invalid escape sequence '\\s'\n", " df = pd.read_table(\"eanalyze.pairhist_e.out\", comment=\"#\", sep='\\s+',names=columns, skiprows=2)\n" ] }, @@ -300,10 +300,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:13.769218Z", - "iopub.status.busy": "2024-08-16T05:15:13.769018Z", - "iopub.status.idle": "2024-08-16T05:15:14.692222Z", - "shell.execute_reply": "2024-08-16T05:15:14.691618Z" + "iopub.execute_input": "2024-08-23T05:30:11.058587Z", + "iopub.status.busy": "2024-08-23T05:30:11.058384Z", + "iopub.status.idle": "2024-08-23T05:30:11.979211Z", + "shell.execute_reply": "2024-08-23T05:30:11.978581Z" } }, "outputs": [ @@ -318,7 +318,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... ianalyze\r\n", @@ -358,10 +358,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:14.695592Z", - "iopub.status.busy": "2024-08-16T05:15:14.695369Z", - "iopub.status.idle": "2024-08-16T05:15:14.872836Z", - "shell.execute_reply": "2024-08-16T05:15:14.871966Z" + "iopub.execute_input": "2024-08-23T05:30:11.982153Z", + "iopub.status.busy": "2024-08-23T05:30:11.981936Z", + "iopub.status.idle": "2024-08-23T05:30:12.156007Z", + "shell.execute_reply": "2024-08-23T05:30:12.155336Z" } }, "outputs": [ @@ -371,7 +371,7 @@ "text": [ "<>:2: SyntaxWarning: invalid escape sequence '\\s'\n", "<>:2: SyntaxWarning: invalid escape sequence '\\s'\n", - "/tmp/ipykernel_11686/886975016.py:2: SyntaxWarning: invalid escape sequence '\\s'\n", + "/tmp/ipykernel_13638/886975016.py:2: SyntaxWarning: invalid escape sequence '\\s'\n", " df = pd.read_table(\"ianalyze.ihist_h.out\", comment=\"#\", sep='\\s+',names=columns, skiprows=2)\n", "/usr/lib/python3.12/site-packages/seaborn/axisgrid.py:854: FutureWarning: \n", "\n", @@ -421,10 +421,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:14.875833Z", - "iopub.status.busy": "2024-08-16T05:15:14.875458Z", - "iopub.status.idle": "2024-08-16T05:15:15.791906Z", - "shell.execute_reply": "2024-08-16T05:15:15.791304Z" + "iopub.execute_input": "2024-08-23T05:30:12.158619Z", + "iopub.status.busy": "2024-08-23T05:30:12.158417Z", + "iopub.status.idle": "2024-08-23T05:30:13.050233Z", + "shell.execute_reply": "2024-08-23T05:30:13.049574Z" } }, "outputs": [ @@ -439,7 +439,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... kmcmultiple\r\n", @@ -453,15 +453,16 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n" + ".... \r\n", + "... kmcmultiple\r\n", + " Using 1 threads" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "... kmcmultiple\r\n", - " Using 1 threads\r\n", + "\r\n", " ... \r\n", "-----------------------------------\r\n", " KMC FOR MULTIPLE CHARGES\r\n", diff --git a/.doctrees/nbsphinx/xtp-tutorials/QMMM_GROMACS.ipynb b/.doctrees/nbsphinx/xtp-tutorials/QMMM_GROMACS.ipynb index cf851b402..19d2db166 100644 --- a/.doctrees/nbsphinx/xtp-tutorials/QMMM_GROMACS.ipynb +++ b/.doctrees/nbsphinx/xtp-tutorials/QMMM_GROMACS.ipynb @@ -43,10 +43,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:18.348414Z", - "iopub.status.busy": "2024-08-16T05:15:18.347974Z", - "iopub.status.idle": "2024-08-16T05:15:18.478493Z", - "shell.execute_reply": "2024-08-16T05:15:18.477924Z" + "iopub.execute_input": "2024-08-23T05:30:15.638141Z", + "iopub.status.busy": "2024-08-23T05:30:15.637707Z", + "iopub.status.idle": "2024-08-23T05:30:15.768267Z", + "shell.execute_reply": "2024-08-23T05:30:15.767631Z" } }, "outputs": [ @@ -61,7 +61,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Runs excitation/charge transport tools\r\n", "\r\n", @@ -117,10 +117,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:18.481721Z", - "iopub.status.busy": "2024-08-16T05:15:18.481485Z", - "iopub.status.idle": "2024-08-16T05:15:18.592520Z", - "shell.execute_reply": "2024-08-16T05:15:18.591916Z" + "iopub.execute_input": "2024-08-23T05:30:15.771287Z", + "iopub.status.busy": "2024-08-23T05:30:15.771086Z", + "iopub.status.idle": "2024-08-23T05:30:15.881947Z", + "shell.execute_reply": "2024-08-23T05:30:15.881271Z" } }, "outputs": [], @@ -147,10 +147,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:18.595659Z", - "iopub.status.busy": "2024-08-16T05:15:18.595443Z", - "iopub.status.idle": "2024-08-16T05:15:19.796060Z", - "shell.execute_reply": "2024-08-16T05:15:19.795382Z" + "iopub.execute_input": "2024-08-23T05:30:15.884988Z", + "iopub.status.busy": "2024-08-23T05:30:15.884599Z", + "iopub.status.idle": "2024-08-23T05:30:17.077384Z", + "shell.execute_reply": "2024-08-23T05:30:17.076820Z" } }, "outputs": [ @@ -165,7 +165,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_map, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_map, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Reading file MD_FILES/topol.tpr, VERSION 5.1.1 (single precision)\r\n", "Note: file tpx version 103, software tpx version 116\r\n" @@ -213,10 +213,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:19.799684Z", - "iopub.status.busy": "2024-08-16T05:15:19.799486Z", - "iopub.status.idle": "2024-08-16T05:15:20.899302Z", - "shell.execute_reply": "2024-08-16T05:15:20.898632Z" + "iopub.execute_input": "2024-08-23T05:30:17.080918Z", + "iopub.status.busy": "2024-08-23T05:30:17.080462Z", + "iopub.status.idle": "2024-08-23T05:30:18.174304Z", + "shell.execute_reply": "2024-08-23T05:30:18.173712Z" } }, "outputs": [ @@ -231,7 +231,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... mapchecker\r\n", @@ -304,10 +304,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:20.902549Z", - "iopub.status.busy": "2024-08-16T05:15:20.902164Z", - "iopub.status.idle": "2024-08-16T05:15:22.413758Z", - "shell.execute_reply": "2024-08-16T05:15:22.413165Z" + "iopub.execute_input": "2024-08-23T05:30:18.177548Z", + "iopub.status.busy": "2024-08-23T05:30:18.177151Z", + "iopub.status.idle": "2024-08-23T05:30:19.786633Z", + "shell.execute_reply": "2024-08-23T05:30:19.786016Z" } }, "outputs": [ @@ -322,7 +322,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... neighborlist\r\n", @@ -344,14 +344,14 @@ " ... ... Evaluating \r\n", "0% 10 20 30 40 50 60 70 80 90 100%\r\n", "|----|----|----|----|----|----|----|----|----|----|\r\n", - "***************************" + "*************************************" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "************************\r\n", + "**************\r\n", "\r\n", " ... ... Created 21093 direct pairs.\r\n", " ... ... Determining classical pairs \r\n", @@ -384,10 +384,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:22.416795Z", - "iopub.status.busy": "2024-08-16T05:15:22.416588Z", - "iopub.status.idle": "2024-08-16T05:15:23.678452Z", - "shell.execute_reply": "2024-08-16T05:15:23.677742Z" + "iopub.execute_input": "2024-08-23T05:30:19.789645Z", + "iopub.status.busy": "2024-08-23T05:30:19.789442Z", + "iopub.status.idle": "2024-08-23T05:30:21.029173Z", + "shell.execute_reply": "2024-08-23T05:30:21.028635Z" } }, "outputs": [ @@ -402,7 +402,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... einternal\r\n", @@ -456,10 +456,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:23.681573Z", - "iopub.status.busy": "2024-08-16T05:15:23.681345Z", - "iopub.status.idle": "2024-08-16T05:15:24.578902Z", - "shell.execute_reply": "2024-08-16T05:15:24.578220Z" + "iopub.execute_input": "2024-08-23T05:30:21.032489Z", + "iopub.status.busy": "2024-08-23T05:30:21.032093Z", + "iopub.status.idle": "2024-08-23T05:30:21.934874Z", + "shell.execute_reply": "2024-08-23T05:30:21.934321Z" } }, "outputs": [ @@ -474,7 +474,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -492,7 +492,13 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n", + ".... \r\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ "... qmmm \r\n", "... ... Writing job file qmmm_mm_jobs.xml" ] @@ -554,10 +560,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:24.582630Z", - "iopub.status.busy": "2024-08-16T05:15:24.582205Z", - "iopub.status.idle": "2024-08-16T05:15:25.154808Z", - "shell.execute_reply": "2024-08-16T05:15:25.154066Z" + "iopub.execute_input": "2024-08-23T05:30:21.937957Z", + "iopub.status.busy": "2024-08-23T05:30:21.937743Z", + "iopub.status.idle": "2024-08-23T05:30:22.508548Z", + "shell.execute_reply": "2024-08-23T05:30:22.507896Z" } }, "outputs": [], @@ -581,10 +587,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:25.158087Z", - "iopub.status.busy": "2024-08-16T05:15:25.157682Z", - "iopub.status.idle": "2024-08-16T05:15:28.789566Z", - "shell.execute_reply": "2024-08-16T05:15:28.788892Z" + "iopub.execute_input": "2024-08-23T05:30:22.511956Z", + "iopub.status.busy": "2024-08-23T05:30:22.511530Z", + "iopub.status.idle": "2024-08-23T05:30:26.075828Z", + "shell.execute_reply": "2024-08-23T05:30:26.075284Z" } }, "outputs": [ @@ -599,7 +605,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -617,14 +623,15 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n" + ".... \r\n", + "... qmmm " ] }, { "name": "stdout", "output_type": "stream", "text": [ - "... qmmm \r\n", + "\r\n", "MST ERR Job file = 'qmmm_mm_jobs.xml', cache size = 8\r\n", "MST ERR Initialize jobs from qmmm_mm_jobs.xml" ] @@ -655,18 +662,18 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -9.29812e-16\r\n", "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.4086e-14\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-16 5:15:26 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:15:26 CG: #iterations: 6, estimated error: 1.68317e-05\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-23 5:30:23 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:30:23 CG: #iterations: 6, estimated error: 1.68317e-05\r\n", "T00 ERR ... Total static energy [hrt]= 8.121948104e-05\r\n", "T00 ERR ... Total polar energy [hrt]= -0.0001235439304\r\n", "T00 ERR ... Total energy [hrt]= -4.232444934e-05\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-23 5:30:23 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -677,22 +684,29 @@ "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", - "T00 ERR ... Next job: ID = 1\r\n", + "T00 ERR ... Next job: ID = 1" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -1\r\n", "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-16 5:15:26 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:15:26 CG: #iterations: 25, estimated error: 3.557931949e-05\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-23 5:30:23 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:30:23 CG: #iterations: 25, estimated error: 3.559677137e-05\r\n", "T00 ERR ... Total static energy [hrt]= -0.0009055590147\r\n", "T00 ERR ... Total polar energy [hrt]= -0.03058901388\r\n", "T00 ERR ... Total energy [hrt]= -0.0314945729\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-23 5:30:23 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -703,29 +717,22 @@ "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", - "T00 ERR ... Next job: ID = 2" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "T00 ERR ... Next job: ID = 2\r\n", "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= 1\r\n", "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-16 5:15:26 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:15:26 CG: #iterations: 6, estimated error: 1.527283514e-05\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-23 5:30:23 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:30:23 CG: #iterations: 6, estimated error: 1.527283514e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.001994038371\r\n", "T00 ERR ... Total polar energy [hrt]= -0.02768723937\r\n", "T00 ERR ... Total energy [hrt]= -0.025693201\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-23 5:30:23 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -740,18 +747,18 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -7.632783294e-16\r\n", "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-16 5:15:26 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:15:26 CG: #iterations: 6, estimated error: 2.170495882e-05\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-23 5:30:23 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:30:23 CG: #iterations: 6, estimated error: 2.170495882e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0002401293715\r\n", "T00 ERR ... Total polar energy [hrt]= -0.0004782854373\r\n", "T00 ERR ... Total energy [hrt]= -0.0002381560658\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-23 5:30:23 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -808,7 +815,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -826,25 +833,20 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n" + ".... \r\n", + "... qmmm " ] }, { "name": "stdout", "output_type": "stream", "text": [ - "... qmmm \r\n", + "\r\n", "Found 1 states of type e\r\n", "Found 1 states of type h\r\n", "Found 1 states of type s\r\n", "Found 1 states of type n\r\n", - "3996 incomplete jobs found.\r\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ + "3996 incomplete jobs found.\r\n", "\r\n" ] }, @@ -875,10 +877,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:28.792603Z", - "iopub.status.busy": "2024-08-16T05:15:28.792394Z", - "iopub.status.idle": "2024-08-16T05:15:29.713089Z", - "shell.execute_reply": "2024-08-16T05:15:29.712495Z" + "iopub.execute_input": "2024-08-23T05:30:26.079060Z", + "iopub.status.busy": "2024-08-23T05:30:26.078663Z", + "iopub.status.idle": "2024-08-23T05:30:26.995633Z", + "shell.execute_reply": "2024-08-23T05:30:26.994968Z" } }, "outputs": [ @@ -893,7 +895,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... eanalyze\r\n", @@ -964,10 +966,10 @@ "execution_count": 11, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:29.715913Z", - "iopub.status.busy": "2024-08-16T05:15:29.715705Z", - "iopub.status.idle": "2024-08-16T05:15:29.827899Z", - "shell.execute_reply": "2024-08-16T05:15:29.827224Z" + "iopub.execute_input": "2024-08-23T05:30:26.998371Z", + "iopub.status.busy": "2024-08-23T05:30:26.998166Z", + "iopub.status.idle": "2024-08-23T05:30:27.109374Z", + "shell.execute_reply": "2024-08-23T05:30:27.108880Z" } }, "outputs": [ @@ -1001,10 +1003,10 @@ "execution_count": 12, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:29.831259Z", - "iopub.status.busy": "2024-08-16T05:15:29.830881Z", - "iopub.status.idle": "2024-08-16T05:15:29.942304Z", - "shell.execute_reply": "2024-08-16T05:15:29.941671Z" + "iopub.execute_input": "2024-08-23T05:30:27.111926Z", + "iopub.status.busy": "2024-08-23T05:30:27.111726Z", + "iopub.status.idle": "2024-08-23T05:30:27.221860Z", + "shell.execute_reply": "2024-08-23T05:30:27.221311Z" } }, "outputs": [ @@ -1057,10 +1059,10 @@ "execution_count": 13, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:29.945831Z", - "iopub.status.busy": "2024-08-16T05:15:29.945594Z", - "iopub.status.idle": "2024-08-16T05:15:31.070637Z", - "shell.execute_reply": "2024-08-16T05:15:31.069926Z" + "iopub.execute_input": "2024-08-23T05:30:27.224515Z", + "iopub.status.busy": "2024-08-23T05:30:27.224329Z", + "iopub.status.idle": "2024-08-23T05:30:28.344946Z", + "shell.execute_reply": "2024-08-23T05:30:28.344310Z" } }, "outputs": [ @@ -1075,7 +1077,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", @@ -1125,10 +1127,10 @@ "execution_count": 14, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:31.073988Z", - "iopub.status.busy": "2024-08-16T05:15:31.073384Z", - "iopub.status.idle": "2024-08-16T05:15:38.379852Z", - "shell.execute_reply": "2024-08-16T05:15:38.379155Z" + "iopub.execute_input": "2024-08-23T05:30:28.347825Z", + "iopub.status.busy": "2024-08-23T05:30:28.347632Z", + "iopub.status.idle": "2024-08-23T05:30:35.618833Z", + "shell.execute_reply": "2024-08-23T05:30:35.618279Z" } }, "outputs": [ @@ -1143,7 +1145,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", @@ -1161,16 +1163,17 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n" + ".... \r\n", + "... eqm \r\n", + "MST ERR Job file = 'eqm.jobs', cache size = 1\r\n", + "MST ERR Initialize jobs from eqm.jobs" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "... eqm \r\n", - "MST ERR Job file = 'eqm.jobs', cache size = 1\r\n", - "MST ERR Initialize jobs from eqm.jobs\r\n", + "\r\n", "MST ERR Registered 1000 jobs.\r\n", "T00 ERR ... Requesting next job" ] @@ -1182,7 +1185,7 @@ "\r\n", "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2024-8-16 5:15:31 Evaluating site 0\r\n", + "T00 ERR ... 2024-8-23 5:30:29 Evaluating site 0\r\n", "T00 ERR ... Running DFT" ] }, @@ -1208,8 +1211,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:33 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08\r\n", - "T00 ERR ... 2024-8-16 5:15:33 Calculating ESP at CHELPG grid points" + "T00 ERR ... 2024-8-23 5:30:31 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08\r\n", + "T00 ERR ... 2024-8-23 5:30:31 Calculating ESP at CHELPG grid points" ] }, { @@ -1217,8 +1220,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:34 Netcharge constrained to -0\r\n", - "T00 ERR ... Sum of fitted charges: -4.16334e-17\r\n", + "T00 ERR ... 2024-8-23 5:30:32 Netcharge constrained to -0\r\n", + "T00 ERR ... Sum of fitted charges: -5.55112e-17\r\n", "T00 ERR ... RMSE of fit: 0.00116442\r\n", "T00 ERR ... RRMSE of fit: 0.0678743\r\n", "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n", @@ -1226,11 +1229,12 @@ "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n", "\t\t dx = -0.5077 dy = +0.5280 dz = -0.4125 |d|^2 = +0.7067\r\n", "T00 ERR ... Written charges to MP_FILES/frame_0/n2s1/Methane_0_n2s1.mps\r\n", - "T00 ERR ... 2024-8-16 5:15:34 Finished evaluating site 0\r\n", + "T00 ERR ... 2024-8-23 5:30:32 Finished evaluating site 0\r\n", "T00 ERR ... Saving data to molecule_0.orb\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", - "T00 ERR ... Requesting next job" + "T00 ERR ... Requesting next job\r\n", + "T00 ERR ... Assign jobs from stack" ] }, { @@ -1238,9 +1242,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 1\r\n", - "T00 ERR ... 2024-8-16 5:15:34 Evaluating site 1\r\n", + "T00 ERR ... 2024-8-23 5:30:32 Evaluating site 1\r\n", "T00 ERR ... Running DFT" ] }, @@ -1266,8 +1269,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:37 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n", - "T00 ERR ... 2024-8-16 5:15:37 Calculating ESP at CHELPG grid points" + "T00 ERR ... 2024-8-23 5:30:34 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n", + "T00 ERR ... 2024-8-23 5:30:34 Calculating ESP at CHELPG grid points" ] }, { @@ -1275,8 +1278,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:38 Netcharge constrained to -0\r\n", - "T00 ERR ... Sum of fitted charges: -1.66533e-16\r\n", + "T00 ERR ... 2024-8-23 5:30:35 Netcharge constrained to -0\r\n", + "T00 ERR ... Sum of fitted charges: -2.77556e-16\r\n", "T00 ERR ... RMSE of fit: 0.00114403\r\n", "T00 ERR ... RRMSE of fit: 0.0642009\r\n", "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n", @@ -1284,22 +1287,14 @@ "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n", "\t\t dx = -0.5741 dy = -0.1919 dz = -0.6258 |d|^2 = +0.7581\r\n", "T00 ERR ... Written charges to MP_FILES/frame_0/n2s1/Methane_1_n2s1.mps\r\n", - "T00 ERR ... 2024-8-16 5:15:38 Finished evaluating site 1\r\n", + "T00 ERR ... 2024-8-23 5:30:35 Finished evaluating site 1\r\n", "T00 ERR ... Saving data to molecule_1.orb\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", - "T00 ERR ... Assign jobs from stack" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Sync did not yield any new jobs.\r\n", - "T00 ERR ... Next job: ID = - (none available)\r\n", - "MST ERR Assign jobs from stack" + "T00 ERR ... Next job: ID = - (none available)" ] }, { @@ -1307,6 +1302,7 @@ "output_type": "stream", "text": [ "\r\n", + "MST ERR Assign jobs from stack\r\n", "Changes have not been written to state file.\r\n" ] } @@ -1342,10 +1338,10 @@ "execution_count": 15, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:38.383163Z", - "iopub.status.busy": "2024-08-16T05:15:38.382951Z", - "iopub.status.idle": "2024-08-16T05:15:38.494244Z", - "shell.execute_reply": "2024-08-16T05:15:38.493683Z" + "iopub.execute_input": "2024-08-23T05:30:35.621986Z", + "iopub.status.busy": "2024-08-23T05:30:35.621781Z", + "iopub.status.idle": "2024-08-23T05:30:35.732626Z", + "shell.execute_reply": "2024-08-23T05:30:35.732138Z" } }, "outputs": [ @@ -1398,10 +1394,10 @@ "execution_count": 16, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:38.497260Z", - "iopub.status.busy": "2024-08-16T05:15:38.497046Z", - "iopub.status.idle": "2024-08-16T05:15:39.458379Z", - "shell.execute_reply": "2024-08-16T05:15:39.457758Z" + "iopub.execute_input": "2024-08-23T05:30:35.735315Z", + "iopub.status.busy": "2024-08-23T05:30:35.735124Z", + "iopub.status.idle": "2024-08-23T05:30:36.725811Z", + "shell.execute_reply": "2024-08-23T05:30:36.725169Z" } }, "outputs": [ @@ -1416,7 +1412,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1434,7 +1430,13 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n", + ".... \r\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ "... iqm \r\n", "... ... Writing job file iqm.jobs" ] @@ -1465,10 +1467,10 @@ "execution_count": 17, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:39.461252Z", - "iopub.status.busy": "2024-08-16T05:15:39.461036Z", - "iopub.status.idle": "2024-08-16T05:15:39.709279Z", - "shell.execute_reply": "2024-08-16T05:15:39.708607Z" + "iopub.execute_input": "2024-08-23T05:30:36.728839Z", + "iopub.status.busy": "2024-08-23T05:30:36.728436Z", + "iopub.status.idle": "2024-08-23T05:30:36.975207Z", + "shell.execute_reply": "2024-08-23T05:30:36.974615Z" } }, "outputs": [], @@ -1489,10 +1491,10 @@ "execution_count": 18, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:39.712403Z", - "iopub.status.busy": "2024-08-16T05:15:39.711949Z", - "iopub.status.idle": "2024-08-16T05:15:45.591029Z", - "shell.execute_reply": "2024-08-16T05:15:45.590467Z" + "iopub.execute_input": "2024-08-23T05:30:36.978023Z", + "iopub.status.busy": "2024-08-23T05:30:36.977826Z", + "iopub.status.idle": "2024-08-23T05:30:42.778813Z", + "shell.execute_reply": "2024-08-23T05:30:42.778219Z" } }, "outputs": [ @@ -1507,7 +1509,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1554,7 +1556,7 @@ "text": [ "\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2024-8-16 5:15:41 Evaluating pair 0 [0:1] out of 21093\r\n", + "T00 ERR ... 2024-8-23 5:30:38 Evaluating pair 0 [0:1] out of 21093\r\n", "T00 ERR ... Running DFT" ] }, @@ -1576,15 +1578,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Running BSECoupling" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:15:44 Finished evaluating pair 0:1\r\n", + "T00 ERR ... Running BSECoupling\r\n", + "T00 ERR ... 2024-8-23 5:30:41 Finished evaluating pair 0:1\r\n", "T00 ERR ... Orb file is not saved according to options \r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -1641,10 +1636,10 @@ "execution_count": 19, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:45.594043Z", - "iopub.status.busy": "2024-08-16T05:15:45.593829Z", - "iopub.status.idle": "2024-08-16T05:15:47.023802Z", - "shell.execute_reply": "2024-08-16T05:15:47.023244Z" + "iopub.execute_input": "2024-08-23T05:30:42.781499Z", + "iopub.status.busy": "2024-08-23T05:30:42.781291Z", + "iopub.status.idle": "2024-08-23T05:30:44.203029Z", + "shell.execute_reply": "2024-08-23T05:30:44.202396Z" } }, "outputs": [ @@ -1659,7 +1654,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1729,10 +1724,10 @@ "execution_count": 20, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:47.027370Z", - "iopub.status.busy": "2024-08-16T05:15:47.026970Z", - "iopub.status.idle": "2024-08-16T05:15:47.981844Z", - "shell.execute_reply": "2024-08-16T05:15:47.981192Z" + "iopub.execute_input": "2024-08-23T05:30:44.205818Z", + "iopub.status.busy": "2024-08-23T05:30:44.205619Z", + "iopub.status.idle": "2024-08-23T05:30:45.159762Z", + "shell.execute_reply": "2024-08-23T05:30:45.159233Z" } }, "outputs": [ @@ -1747,7 +1742,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... iexcitoncl\r\n", @@ -1795,10 +1790,10 @@ "execution_count": 21, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:47.984708Z", - "iopub.status.busy": "2024-08-16T05:15:47.984495Z", - "iopub.status.idle": "2024-08-16T05:15:48.095861Z", - "shell.execute_reply": "2024-08-16T05:15:48.095304Z" + "iopub.execute_input": "2024-08-23T05:30:45.162348Z", + "iopub.status.busy": "2024-08-23T05:30:45.162154Z", + "iopub.status.idle": "2024-08-23T05:30:45.273987Z", + "shell.execute_reply": "2024-08-23T05:30:45.273391Z" } }, "outputs": [ @@ -1840,10 +1835,10 @@ "execution_count": 22, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:48.099133Z", - "iopub.status.busy": "2024-08-16T05:15:48.098723Z", - "iopub.status.idle": "2024-08-16T05:15:50.771705Z", - "shell.execute_reply": "2024-08-16T05:15:50.771155Z" + "iopub.execute_input": "2024-08-23T05:30:45.276926Z", + "iopub.status.busy": "2024-08-23T05:30:45.276552Z", + "iopub.status.idle": "2024-08-23T05:30:47.896403Z", + "shell.execute_reply": "2024-08-23T05:30:47.895860Z" } }, "outputs": [ @@ -1858,7 +1853,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... iexcitoncl\r\n", @@ -1911,7 +1906,7 @@ "text": [ "\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2024-8-16 5:15:49 Evaluating pair 0 [0:2]\r\n", + "T00 ERR ... 2024-8-23 5:30:46 Evaluating pair 0 [0:2]\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job" @@ -1962,10 +1957,10 @@ "execution_count": 23, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:50.774852Z", - "iopub.status.busy": "2024-08-16T05:15:50.774603Z", - "iopub.status.idle": "2024-08-16T05:15:52.267152Z", - "shell.execute_reply": "2024-08-16T05:15:52.266586Z" + "iopub.execute_input": "2024-08-23T05:30:47.899209Z", + "iopub.status.busy": "2024-08-23T05:30:47.898804Z", + "iopub.status.idle": "2024-08-23T05:30:49.371656Z", + "shell.execute_reply": "2024-08-23T05:30:49.371031Z" } }, "outputs": [ @@ -1980,7 +1975,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... iexcitoncl\r\n", @@ -2043,10 +2038,10 @@ "execution_count": 24, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:52.270490Z", - "iopub.status.busy": "2024-08-16T05:15:52.270092Z", - "iopub.status.idle": "2024-08-16T05:15:53.057911Z", - "shell.execute_reply": "2024-08-16T05:15:53.057251Z" + "iopub.execute_input": "2024-08-23T05:30:49.374423Z", + "iopub.status.busy": "2024-08-23T05:30:49.374213Z", + "iopub.status.idle": "2024-08-23T05:30:50.162006Z", + "shell.execute_reply": "2024-08-23T05:30:50.161463Z" } }, "outputs": [ @@ -2061,7 +2056,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... ianalyze\r\n", @@ -2114,10 +2109,10 @@ "execution_count": 25, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:53.061211Z", - "iopub.status.busy": "2024-08-16T05:15:53.060812Z", - "iopub.status.idle": "2024-08-16T05:15:53.172378Z", - "shell.execute_reply": "2024-08-16T05:15:53.171749Z" + "iopub.execute_input": "2024-08-23T05:30:50.165098Z", + "iopub.status.busy": "2024-08-23T05:30:50.164635Z", + "iopub.status.idle": "2024-08-23T05:30:50.275944Z", + "shell.execute_reply": "2024-08-23T05:30:50.275322Z" } }, "outputs": [ @@ -2188,10 +2183,10 @@ "execution_count": 26, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:53.175151Z", - "iopub.status.busy": "2024-08-16T05:15:53.174942Z", - "iopub.status.idle": "2024-08-16T05:15:54.067450Z", - "shell.execute_reply": "2024-08-16T05:15:54.066778Z" + "iopub.execute_input": "2024-08-23T05:30:50.278776Z", + "iopub.status.busy": "2024-08-23T05:30:50.278398Z", + "iopub.status.idle": "2024-08-23T05:30:51.177089Z", + "shell.execute_reply": "2024-08-23T05:30:51.176444Z" } }, "outputs": [ @@ -2206,7 +2201,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -2261,10 +2256,10 @@ "execution_count": 27, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:54.070565Z", - "iopub.status.busy": "2024-08-16T05:15:54.070351Z", - "iopub.status.idle": "2024-08-16T05:16:34.533342Z", - "shell.execute_reply": "2024-08-16T05:16:34.532653Z" + "iopub.execute_input": "2024-08-23T05:30:51.180577Z", + "iopub.status.busy": "2024-08-23T05:30:51.180192Z", + "iopub.status.idle": "2024-08-23T05:31:31.836068Z", + "shell.execute_reply": "2024-08-23T05:31:31.835536Z" } }, "outputs": [ @@ -2279,7 +2274,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -2331,7 +2326,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Next job: ID = 0=> [ 0%] " + "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", + "T00 ERR ... Regions created\r\n", + "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -1.39927e+14\r\n", + "T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.09315e-15\r\n", + "T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.86711e-15\r\n", + "T00 ERR ... 2024-8-23 5:30:52 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb" ] }, { @@ -2339,30 +2339,25 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Regions created\r\n", - "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -1.40672e+14\r\n", - "T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.09315e-15\r\n", - "T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.86711e-15\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n", - "T00 ERR ... 2024-8-16 5:15:55 --Inter Region SCF Iteration 1 of 50\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:30:52 --Inter Region SCF Iteration 1 of 50\r\n", + "T00 ERR ... 2024-8-23 5:30:52 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:30:52 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:30:52 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:30:52 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:30:52 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Smallest value of AOOverlap matrix is 0.0336407\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:30:52 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-23 5:30:52 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-23 5:30:52 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-23 5:30:52 Smallest value of AOOverlap matrix is 0.0336407\r\n", + "T00 ERR ... 2024-8-23 5:30:52 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:30:52 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -2372,10 +2367,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:15:55 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:15:55 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-16 5:15:55 1350 External sites\r\n", + "T00 ERR ... 2024-8-23 5:30:52 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:30:52 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:30:52 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-23 5:30:52 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0000 +0.0000 +0.0000\r\n", @@ -2435,12 +2430,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:30:52 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:30:52 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-23 5:30:52 Using hybrid functional with alpha=0.25" ] }, { @@ -2448,7 +2440,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:56 Calculating atom density for H" + "T00 ERR ... 2024-8-23 5:30:52 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-23 5:30:52 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:30:52 Calculating atom density for C" ] }, { @@ -2456,10 +2450,18 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:56 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:30:53 Calculating atom density for H" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:30:53 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:56 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:30:53 Iteration 1 of 100" ] }, { @@ -2467,11 +2469,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:56 Total Energy -40.1570486273\r\n", - "T00 ERR ... 2024-8-16 5:15:56 DIIs error 0.219689889334\r\n", - "T00 ERR ... 2024-8-16 5:15:56 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:30:53 Total Energy -40.1570486273\r\n", + "T00 ERR ... 2024-8-23 5:30:53 DIIs error 0.219689889334\r\n", + "T00 ERR ... 2024-8-23 5:30:53 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:56 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:30:53 Iteration 2 of 100" ] }, { @@ -2479,11 +2481,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:56 Total Energy -40.1929958671\r\n", - "T00 ERR ... 2024-8-16 5:15:56 DIIs error 0.128777833988\r\n", - "T00 ERR ... 2024-8-16 5:15:56 Delta Etot -0.0359472398464\r\n", + "T00 ERR ... 2024-8-23 5:30:53 Total Energy -40.1929958671\r\n", + "T00 ERR ... 2024-8-23 5:30:53 DIIs error 0.128777833988\r\n", + "T00 ERR ... 2024-8-23 5:30:53 Delta Etot -0.0359472398464\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:56 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:30:53 Iteration 3 of 100" ] }, { @@ -2491,11 +2493,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:56 Total Energy -40.209483865\r\n", - "T00 ERR ... 2024-8-16 5:15:56 DIIs error 0.0793411431108\r\n", - "T00 ERR ... 2024-8-16 5:15:56 Delta Etot -0.016487997892\r\n", + "T00 ERR ... 2024-8-23 5:30:53 Total Energy -40.209483865\r\n", + "T00 ERR ... 2024-8-23 5:30:53 DIIs error 0.0793411431108\r\n", + "T00 ERR ... 2024-8-23 5:30:53 Delta Etot -0.016487997892\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:56 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:30:53 Iteration 4 of 100" ] }, { @@ -2503,11 +2505,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:56 Total Energy -40.2401676261\r\n", - "T00 ERR ... 2024-8-16 5:15:56 DIIs error 0.0296047735871\r\n", - "T00 ERR ... 2024-8-16 5:15:56 Delta Etot -0.03068376106\r\n", + "T00 ERR ... 2024-8-23 5:30:53 Total Energy -40.2401676261\r\n", + "T00 ERR ... 2024-8-23 5:30:53 DIIs error 0.0296047735871\r\n", + "T00 ERR ... 2024-8-23 5:30:53 Delta Etot -0.03068376106\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:56 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:30:53 Iteration 5 of 100" ] }, { @@ -2515,11 +2517,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:56 Total Energy -40.24006075\r\n", - "T00 ERR ... 2024-8-16 5:15:56 DIIs error 0.0311802824608\r\n", - "T00 ERR ... 2024-8-16 5:15:56 Delta Etot 0.000106876037705\r\n", + "T00 ERR ... 2024-8-23 5:30:53 Total Energy -40.24006075\r\n", + "T00 ERR ... 2024-8-23 5:30:53 DIIs error 0.0311802824608\r\n", + "T00 ERR ... 2024-8-23 5:30:53 Delta Etot 0.000106876037677\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:56 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:30:53 Iteration 6 of 100" ] }, { @@ -2527,11 +2529,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:56 Total Energy -40.2424135955\r\n", - "T00 ERR ... 2024-8-16 5:15:56 DIIs error 0.000315586011673\r\n", - "T00 ERR ... 2024-8-16 5:15:56 Delta Etot -0.00235284545873\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Total Energy -40.2424135955\r\n", + "T00 ERR ... 2024-8-23 5:30:54 DIIs error 0.000315586011662\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Delta Etot -0.00235284545869\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:56 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:30:54 Iteration 7 of 100" ] }, { @@ -2539,11 +2541,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Total Energy -40.2424138448\r\n", - "T00 ERR ... 2024-8-16 5:15:57 DIIs error 2.08700287378e-05\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Delta Etot -2.49285413645e-07\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Total Energy -40.2424138448\r\n", + "T00 ERR ... 2024-8-23 5:30:54 DIIs error 2.08700287344e-05\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Delta Etot -2.49285449172e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:57 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:30:54 Iteration 8 of 100" ] }, { @@ -2551,11 +2553,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Total Energy -40.242413845\r\n", - "T00 ERR ... 2024-8-16 5:15:57 DIIs error 1.08550543591e-05\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Delta Etot -2.62254218342e-10\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Total Energy -40.242413845\r\n", + "T00 ERR ... 2024-8-23 5:30:54 DIIs error 1.08550543547e-05\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Delta Etot -2.62247112914e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:57 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:30:54 Iteration 9 of 100" ] }, { @@ -2563,11 +2565,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Total Energy -40.2424138454\r\n", - "T00 ERR ... 2024-8-16 5:15:57 DIIs error 3.00317802523e-06\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Delta Etot -4.09741574003e-10\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Total Energy -40.2424138454\r\n", + "T00 ERR ... 2024-8-23 5:30:54 DIIs error 3.0031780227e-06\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Delta Etot -4.09769995713e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:57 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:30:54 Iteration 10 of 100" ] }, { @@ -2575,11 +2577,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2024-8-16 5:15:57 DIIs error 8.25971397501e-07\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Delta Etot -3.22302184941e-11\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2024-8-23 5:30:54 DIIs error 8.25971417545e-07\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Delta Etot -3.22586402035e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:57 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:30:54 Iteration 11 of 100" ] }, { @@ -2587,13 +2589,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2024-8-16 5:15:57 DIIs error 1.3169203583e-09\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Delta Etot -2.55795384874e-12\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Total Energy has converged to -2.55795385e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692036e-09\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Final Single Point Energy -40.2424138455 Ha\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Final Local Exc contribution -5.18435611699 Ha\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Final Non Local Ex contribution -1.63928269767 Ha\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2024-8-23 5:30:54 DIIs error 1.31693216492e-09\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Delta Etot -2.48689957516e-12\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Total Energy has converged to -2.48689958e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31693216e-09\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Final Single Point Energy -40.2424138455 Ha\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Final Local Exc contribution -5.18435611699 Ha\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Final Non Local Ex contribution -1.63928269767 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1489317519\r\n", @@ -2612,22 +2614,15 @@ "T00 ERR ... 13 0 +1.0860845419\r\n", "T00 ERR ... 14 0 +1.0887857975\r\n", "T00 ERR ... 15 0 +1.0898327458\r\n", - "T00 ERR ... 16 0 +1.7110608067" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Electric Dipole is[e*bohr]:\r\n", - "\t\t dx=0.00699744426793\r\n", + "T00 ERR ... 16 0 +1.7110608067\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Electric Dipole is[e*bohr]:\r\n", + "\t\t dx=0.00699744426794\r\n", "\t\t dy=0.00987002179614\r\n", - "\t\t dz=-0.00920995433495\r\n", + "\t\t dz=-0.00920995433494\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:15:57 DFT calculation took 1.81277318 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Evaluating interaction between polarregion 1 and qmregion 0" + "T00 ERR ... 2024-8-23 5:30:54 DFT calculation took 1.826558467 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Evaluating interaction between polarregion 1 and qmregion 0" ] }, { @@ -2635,8 +2630,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Starting Solving for classical polarization with 1380 degrees of freedom." + "T00 ERR ... 2024-8-23 5:30:54 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Starting Solving for classical polarization with 1380 degrees of freedom." ] }, { @@ -2644,12 +2639,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:57 CG: #iterations: 6, estimated error: 2.00536304568e-05\r\n", + "T00 ERR ... 2024-8-23 5:30:54 CG: #iterations: 6, estimated error: 2.00536304568e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= -0.0006100905345\r\n", "T00 ERR ... Total energy [hrt]= 0.0003001749197\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-23 5:30:54 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -2658,27 +2653,34 @@ "text": [ "\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=-40.24241385 RMS Dmat=0.1635648179 MaxDmat=2.034289803\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n", - "T00 ERR ... 2024-8-16 5:15:57 --Total Energy all regions -40.24211367\r\n", - "T00 ERR ... 2024-8-16 5:15:57 --Inter Region SCF Iteration 2 of 50\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n", + "T00 ERR ... 2024-8-23 5:30:54 --Total Energy all regions -40.24211367\r\n", + "T00 ERR ... 2024-8-23 5:30:54 --Inter Region SCF Iteration 2 of 50\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:30:54 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Loaded DFT Basis Set 3-21G with 17 functions" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -2688,10 +2690,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:15:57 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:15:57 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-16 5:15:57 1350 External sites\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:30:54 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:30:54 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-23 5:30:54 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0023 -0.0026 -0.0071\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0017 -0.0006 -0.0018\r\n", @@ -2751,12 +2753,19 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:30:54 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Using hybrid functional with alpha=0.25" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:30:55 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-23 5:30:55 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:30:55 Calculating atom density for C" ] }, { @@ -2764,7 +2773,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:58 Calculating atom density for H" + "T00 ERR ... 2024-8-23 5:30:55 Calculating atom density for H" ] }, { @@ -2772,10 +2781,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:58 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:30:55 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:58 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:30:55 Iteration 1 of 100" ] }, { @@ -2783,11 +2792,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:58 Total Energy -40.1612611508\r\n", - "T00 ERR ... 2024-8-16 5:15:58 DIIs error 0.219710694807\r\n", - "T00 ERR ... 2024-8-16 5:15:58 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:30:55 Total Energy -40.1612611508\r\n", + "T00 ERR ... 2024-8-23 5:30:55 DIIs error 0.219710694807\r\n", + "T00 ERR ... 2024-8-23 5:30:55 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:58 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:30:55 Iteration 2 of 100" ] }, { @@ -2795,11 +2804,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:58 Total Energy -40.1972265256\r\n", - "T00 ERR ... 2024-8-16 5:15:58 DIIs error 0.128786956338\r\n", - "T00 ERR ... 2024-8-16 5:15:58 Delta Etot -0.0359653748476\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.1972265256\r\n", + "T00 ERR ... 2024-8-23 5:30:56 DIIs error 0.128786956338\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Delta Etot -0.0359653748475\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:58 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:30:56 Iteration 3 of 100" ] }, { @@ -2807,11 +2816,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:58 Total Energy -40.2137233083\r\n", - "T00 ERR ... 2024-8-16 5:15:58 DIIs error 0.0793434828999\r\n", - "T00 ERR ... 2024-8-16 5:15:58 Delta Etot -0.0164967826908\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2137233083\r\n", + "T00 ERR ... 2024-8-23 5:30:56 DIIs error 0.0793434828999\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Delta Etot -0.0164967826907\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:58 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:30:56 Iteration 4 of 100" ] }, { @@ -2819,11 +2828,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Total Energy -40.2444216105\r\n", - "T00 ERR ... 2024-8-16 5:15:59 DIIs error 0.0296179574865\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Delta Etot -0.0306983021701\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2444216105\r\n", + "T00 ERR ... 2024-8-23 5:30:56 DIIs error 0.0296179574865\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Delta Etot -0.0306983021702\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:59 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:30:56 Iteration 5 of 100" ] }, { @@ -2831,11 +2840,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Total Energy -40.2443154623\r\n", - "T00 ERR ... 2024-8-16 5:15:59 DIIs error 0.0311898024755\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Delta Etot 0.000106148163262\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2443154623\r\n", + "T00 ERR ... 2024-8-23 5:30:56 DIIs error 0.0311898024755\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Delta Etot 0.00010614816334\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:59 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:30:56 Iteration 6 of 100" ] }, { @@ -2843,11 +2852,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Total Energy -40.2466692301\r\n", - "T00 ERR ... 2024-8-16 5:15:59 DIIs error 0.000313153880552\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Delta Etot -0.00235376778968\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2466692301\r\n", + "T00 ERR ... 2024-8-23 5:30:56 DIIs error 0.000313153880575\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Delta Etot -0.00235376778969\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:59 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:30:56 Iteration 7 of 100" ] }, { @@ -2855,11 +2864,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Total Energy -40.2466694754\r\n", - "T00 ERR ... 2024-8-16 5:15:59 DIIs error 2.08661333367e-05\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Delta Etot -2.45326233994e-07\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2466694754\r\n", + "T00 ERR ... 2024-8-23 5:30:56 DIIs error 2.08661333247e-05\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Delta Etot -2.45326290838e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:59 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:30:56 Iteration 8 of 100" ] }, { @@ -2867,11 +2876,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Total Energy -40.2466694757\r\n", - "T00 ERR ... 2024-8-16 5:15:59 DIIs error 1.08473658737e-05\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Delta Etot -2.62829757958e-10\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2466694757\r\n", + "T00 ERR ... 2024-8-23 5:30:56 DIIs error 1.08473658479e-05\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Delta Etot -2.62843968812e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:59 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:30:56 Iteration 9 of 100" ] }, { @@ -2879,11 +2888,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Total Energy -40.2466694761\r\n", - "T00 ERR ... 2024-8-16 5:15:59 DIIs error 3.00633341135e-06\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Delta Etot -4.08824973874e-10\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2466694761\r\n", + "T00 ERR ... 2024-8-23 5:30:56 DIIs error 3.00633336758e-06\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Delta Etot -4.08817868447e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:59 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:30:56 Iteration 10 of 100" ] }, { @@ -2891,11 +2900,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Total Energy -40.2466694761\r\n", - "T00 ERR ... 2024-8-16 5:15:59 DIIs error 8.27826944924e-07\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Delta Etot -3.25144355884e-11\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2466694761\r\n", + "T00 ERR ... 2024-8-23 5:30:56 DIIs error 8.27826934432e-07\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Delta Etot -3.2486013879e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:59 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:30:56 Iteration 11 of 100" ] }, { @@ -2903,13 +2912,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Total Energy -40.2466694761\r\n", - "T00 ERR ... 2024-8-16 5:15:59 DIIs error 1.32054244924e-09\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Delta Etot -2.4797941478e-12\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Total Energy has converged to -2.47979415e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32054245e-09\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Final Single Point Energy -40.2466694761 Ha\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Final Local Exc contribution -5.18438664646 Ha\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Final Non Local Ex contribution -1.63929070408 Ha\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2466694761\r\n", + "T00 ERR ... 2024-8-23 5:30:56 DIIs error 1.32054855636e-09\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Delta Etot -2.4797941478e-12\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Total Energy has converged to -2.47979415e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32054856e-09\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Final Single Point Energy -40.2466694761 Ha\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Final Local Exc contribution -5.18438664646 Ha\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Final Non Local Ex contribution -1.63929070408 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1492575683\r\n", @@ -2929,23 +2938,14 @@ "T00 ERR ... 14 0 +1.0885046099\r\n", "T00 ERR ... 15 0 +1.0894811770\r\n", "T00 ERR ... 16 0 +1.7107222299\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Electric Dipole is[e*bohr]:\r\n", - "\t\t dx=0.00685376198586\r\n", - "\t\t dy=0.0092344596333\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Electric Dipole is[e*bohr]:\r\n", + "\t\t dx=0.00685376198585\r\n", + "\t\t dy=0.00923445963331\r\n", "\t\t dz=-0.00815833189802\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:15:59 DFT calculation took 1.812964706 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Evaluating interaction between polarregion 1 and qmregion 0" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Starting Solving for classical polarization with 1380 degrees of freedom." + "T00 ERR ... 2024-8-23 5:30:56 DFT calculation took 1.834041186 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Evaluating interaction between polarregion 1 and qmregion 0" ] }, { @@ -2953,12 +2953,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:59 CG: #iterations: 2, estimated error: 3.22550455152e-05\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:30:57 CG: #iterations: 2, estimated error: 3.22550455177e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= -0.0006099814217\r\n", "T00 ERR ... Total energy [hrt]= 0.0003002840325\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Writing checkpoint to checkpoint_iter_2.hdf5" + "T00 ERR ... 2024-8-23 5:30:57 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Writing checkpoint to checkpoint_iter_2.hdf5" ] }, { @@ -2966,28 +2968,28 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=-0.004255630639 RMS Dmat=9.662261106e-05 MaxDmat=0.0005641721304\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Region:polarregion 1 is converged deltaE=1.091127553e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:0 --Total Energy all regions -40.24636919\r\n", - "T00 ERR ... 2024-8-16 5:16:0 --Inter Region SCF Iteration 3 of 50\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=-0.004255630639 RMS Dmat=9.662261107e-05 MaxDmat=0.0005641721304\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Region:polarregion 1 is converged deltaE=1.091127553e-07\r\n", + "T00 ERR ... 2024-8-23 5:30:57 --Total Energy all regions -40.24636919\r\n", + "T00 ERR ... 2024-8-23 5:30:57 --Inter Region SCF Iteration 3 of 50\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:30:57 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -2996,18 +2998,11 @@ "T00 ERR ... \t\t Deleting oldest element from DIIS hist\r\n", "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", - "T00 ERR ... \t\t Mixing Parameter alpha: 0.7" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:16:0 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:0 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-16 5:16:0 1350 External sites\r\n", + "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:30:57 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:30:57 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-23 5:30:57 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0023 -0.0026 -0.0071\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0017 -0.0006 -0.0018\r\n", @@ -3067,19 +3062,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:30:57 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Calculating atom density for C" ] }, { @@ -3087,7 +3075,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Calculating atom density for H" + "T00 ERR ... 2024-8-23 5:30:57 Calculating atom density for H" ] }, { @@ -3095,10 +3083,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:0 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:30:58 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:0 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:30:58 Iteration 1 of 100" ] }, { @@ -3106,11 +3094,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.1612759261\r\n", - "T00 ERR ... 2024-8-16 5:16:1 DIIs error 0.219710748579\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.1612759261\r\n", + "T00 ERR ... 2024-8-23 5:30:58 DIIs error 0.219710748579\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:1 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:30:58 Iteration 2 of 100" ] }, { @@ -3118,11 +3106,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.197241349\r\n", - "T00 ERR ... 2024-8-16 5:16:1 DIIs error 0.128786978886\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Delta Etot -0.0359654229422\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.197241349\r\n", + "T00 ERR ... 2024-8-23 5:30:58 DIIs error 0.128786978886\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Delta Etot -0.0359654229422\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:1 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:30:58 Iteration 3 of 100" ] }, { @@ -3130,11 +3118,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.2137381549\r\n", - "T00 ERR ... 2024-8-16 5:16:1 DIIs error 0.079343488077\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Delta Etot -0.0164968058628\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.2137381549\r\n", + "T00 ERR ... 2024-8-23 5:30:58 DIIs error 0.079343488077\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Delta Etot -0.0164968058627\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:1 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:30:58 Iteration 4 of 100" ] }, { @@ -3142,11 +3130,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.2444364958\r\n", - "T00 ERR ... 2024-8-16 5:16:1 DIIs error 0.0296179019705\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Delta Etot -0.0306983409319\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.2444364958\r\n", + "T00 ERR ... 2024-8-23 5:30:58 DIIs error 0.0296179019705\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Delta Etot -0.030698340932\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:1 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:30:58 Iteration 5 of 100" ] }, { @@ -3154,11 +3142,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.2443303494\r\n", - "T00 ERR ... 2024-8-16 5:16:1 DIIs error 0.0311897389336\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Delta Etot 0.000106146392682\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.2443303494\r\n", + "T00 ERR ... 2024-8-23 5:30:58 DIIs error 0.0311897389336\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Delta Etot 0.000106146392682\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:1 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:30:58 Iteration 6 of 100" ] }, { @@ -3166,11 +3154,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.2466841197\r\n", - "T00 ERR ... 2024-8-16 5:16:1 DIIs error 0.000313148403363\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Delta Etot -0.00235377025965\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.2466841197\r\n", + "T00 ERR ... 2024-8-23 5:30:58 DIIs error 0.000313148403256\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Delta Etot -0.00235377025965\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:1 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:30:58 Iteration 7 of 100" ] }, { @@ -3178,11 +3166,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.246684365\r\n", - "T00 ERR ... 2024-8-16 5:16:1 DIIs error 2.08661170547e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Delta Etot -2.45316741143e-07\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.246684365\r\n", + "T00 ERR ... 2024-8-23 5:30:58 DIIs error 2.08661170553e-05\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Delta Etot -2.45316712721e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:1 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:30:58 Iteration 8 of 100" ] }, { @@ -3190,11 +3178,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.2466843652\r\n", - "T00 ERR ... 2024-8-16 5:16:1 DIIs error 1.08473724786e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Delta Etot -2.62744492829e-10\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.2466843652\r\n", + "T00 ERR ... 2024-8-23 5:30:58 DIIs error 1.08473725038e-05\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Delta Etot -2.62751598257e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:1 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:30:58 Iteration 9 of 100" ] }, { @@ -3202,11 +3190,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.2466843657\r\n", - "T00 ERR ... 2024-8-16 5:16:1 DIIs error 3.0065768527e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Delta Etot -4.08903133575e-10\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.2466843657\r\n", + "T00 ERR ... 2024-8-23 5:30:58 DIIs error 3.0065769123e-06\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Delta Etot -4.08881817293e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:1 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:30:58 Iteration 10 of 100" ] }, { @@ -3214,11 +3202,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.2466843657\r\n", - "T00 ERR ... 2024-8-16 5:16:1 DIIs error 8.27926684981e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Delta Etot -3.24575921695e-11\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.2466843657\r\n", + "T00 ERR ... 2024-8-23 5:30:58 DIIs error 8.27926691957e-07\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Delta Etot -3.24291704601e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:1 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:30:58 Iteration 11 of 100" ] }, { @@ -3226,13 +3214,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.2466843657\r\n", - "T00 ERR ... 2024-8-16 5:16:1 DIIs error 1.320493286e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Delta Etot -2.50111042988e-12\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Total Energy has converged to -2.50111043e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32049329e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Final Single Point Energy -40.2466843657 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Final Local Exc contribution -5.18438673299 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Final Non Local Ex contribution -1.6392907273 Ha\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.2466843657\r\n", + "T00 ERR ... 2024-8-23 5:30:58 DIIs error 1.32046896182e-09\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Delta Etot -2.55795384874e-12\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Total Energy has converged to -2.55795385e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32046896e-09\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Final Single Point Energy -40.2466843657 Ha\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Final Local Exc contribution -5.18438673299 Ha\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Final Non Local Ex contribution -1.6392907273 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1492587942\r\n", @@ -3252,14 +3240,14 @@ "T00 ERR ... 14 0 +1.0885031086\r\n", "T00 ERR ... 15 0 +1.0894779289\r\n", "T00 ERR ... 16 0 +1.7107209314\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Electric Dipole is[e*bohr]:\r\n", - "\t\t dx=0.00684943426419\r\n", - "\t\t dy=0.00921442548665\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Electric Dipole is[e*bohr]:\r\n", + "\t\t dx=0.0068494342642\r\n", + "\t\t dy=0.00921442548664\r\n", "\t\t dz=-0.00812527464213\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:16:1 DFT calculation took 1.819185092 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Evaluating interaction between polarregion 1 and qmregion 0" + "T00 ERR ... 2024-8-23 5:30:58 DFT calculation took 1.816926246 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Evaluating interaction between polarregion 1 and qmregion 0" ] }, { @@ -3267,7 +3255,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Evaluating interaction between polarregion 1 and staticregion 2" + "T00 ERR ... 2024-8-23 5:30:59 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:30:59 CG: #iterations: 0, estimated error: 1.83589512931e-05" ] }, { @@ -3275,13 +3265,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:16:2 CG: #iterations: 0, estimated error: 1.8358951302e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= -0.0006099814189\r\n", "T00 ERR ... Total energy [hrt]= 0.0003002840353\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Writing checkpoint to checkpoint_iter_3.hdf5" + "T00 ERR ... 2024-8-23 5:30:59 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Writing checkpoint to checkpoint_iter_3.hdf5" ] }, { @@ -3289,47 +3277,47 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is converged deltaE=-1.488956956e-05 RMS Dmat=2.039532386e-06 MaxDmat=1.056655172e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Region:polarregion 1 is converged deltaE=2.832851798e-12\r\n", - "T00 ERR ... 2024-8-16 5:16:2 --Total Energy all regions -40.24638408\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Job converged after 3 iterations.\r\n", + "T00 ERR ... Region:qmregion 0 is converged deltaE=-1.488956959e-05 RMS Dmat=2.039532385e-06 MaxDmat=1.056655169e-05\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Region:polarregion 1 is converged deltaE=2.832835556e-12\r\n", + "T00 ERR ... 2024-8-23 5:30:59 --Total Energy all regions -40.24638408\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Job converged after 3 iterations.\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Next job: ID = 1\r\n", "T00 ERR ... Initial state: s1\r\n", - "T00 ERR ... Using overlap filter with threshold 0.8" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "T00 ERR ... Using overlap filter with threshold 0.8\r\n", "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n", "T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.093148125e-15\r\n", "T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.867107131e-15\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n", - "T00 ERR ... 2024-8-16 5:16:2 --Inter Region SCF Iteration 1 of 50\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n", + "T00 ERR ... 2024-8-23 5:30:59 --Inter Region SCF Iteration 1 of 50\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:30:59 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Loaded DFT Basis Set 3-21G with 17 functions" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -3339,10 +3327,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:16:2 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:2 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-16 5:16:2 1350 External sites\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:30:59 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:30:59 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-23 5:30:59 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0000 +0.0000 +0.0000\r\n", @@ -3402,9 +3390,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-8-23 5:30:59 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -3412,9 +3401,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:30:59 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Calculating atom density for C" ] }, { @@ -3422,7 +3410,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Calculating atom density for H" + "T00 ERR ... 2024-8-23 5:31:0 Calculating atom density for H" ] }, { @@ -3430,10 +3418,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:3 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:31:0 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:3 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:31:0 Iteration 1 of 100" ] }, { @@ -3441,11 +3429,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.1570486273\r\n", - "T00 ERR ... 2024-8-16 5:16:3 DIIs error 0.219689889334\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:31:0 Total Energy -40.1570486273\r\n", + "T00 ERR ... 2024-8-23 5:31:0 DIIs error 0.219689889334\r\n", + "T00 ERR ... 2024-8-23 5:31:0 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:3 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:31:0 Iteration 2 of 100" ] }, { @@ -3453,11 +3441,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.1929958671\r\n", - "T00 ERR ... 2024-8-16 5:16:3 DIIs error 0.128777833988\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Delta Etot -0.0359472398464\r\n", + "T00 ERR ... 2024-8-23 5:31:0 Total Energy -40.1929958671\r\n", + "T00 ERR ... 2024-8-23 5:31:0 DIIs error 0.128777833988\r\n", + "T00 ERR ... 2024-8-23 5:31:0 Delta Etot -0.0359472398464\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:3 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:31:0 Iteration 3 of 100" ] }, { @@ -3465,11 +3453,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.209483865\r\n", - "T00 ERR ... 2024-8-16 5:16:3 DIIs error 0.0793411431108\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Delta Etot -0.0164879978921\r\n", + "T00 ERR ... 2024-8-23 5:31:0 Total Energy -40.209483865\r\n", + "T00 ERR ... 2024-8-23 5:31:0 DIIs error 0.0793411431108\r\n", + "T00 ERR ... 2024-8-23 5:31:0 Delta Etot -0.016487997892\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:3 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:31:0 Iteration 4 of 100" ] }, { @@ -3477,11 +3465,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.2401676261\r\n", - "T00 ERR ... 2024-8-16 5:16:3 DIIs error 0.0296047735871\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Delta Etot -0.03068376106\r\n", + "T00 ERR ... 2024-8-23 5:31:0 Total Energy -40.2401676261\r\n", + "T00 ERR ... 2024-8-23 5:31:0 DIIs error 0.0296047735871\r\n", + "T00 ERR ... 2024-8-23 5:31:0 Delta Etot -0.03068376106\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:3 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:31:0 Iteration 5 of 100" ] }, { @@ -3489,11 +3477,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.24006075\r\n", - "T00 ERR ... 2024-8-16 5:16:3 DIIs error 0.0311802824608\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Delta Etot 0.000106876037655\r\n", + "T00 ERR ... 2024-8-23 5:31:0 Total Energy -40.24006075\r\n", + "T00 ERR ... 2024-8-23 5:31:0 DIIs error 0.0311802824608\r\n", + "T00 ERR ... 2024-8-23 5:31:0 Delta Etot 0.000106876037712\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:3 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:31:0 Iteration 6 of 100" ] }, { @@ -3501,11 +3489,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.2424135955\r\n", - "T00 ERR ... 2024-8-16 5:16:3 DIIs error 0.00031558601164\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Delta Etot -0.00235284545866\r\n", + "T00 ERR ... 2024-8-23 5:31:0 Total Energy -40.2424135955\r\n", + "T00 ERR ... 2024-8-23 5:31:0 DIIs error 0.000315586011653\r\n", + "T00 ERR ... 2024-8-23 5:31:0 Delta Etot -0.00235284545872\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:3 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:31:0 Iteration 7 of 100" ] }, { @@ -3513,11 +3501,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.2424138448\r\n", - "T00 ERR ... 2024-8-16 5:16:3 DIIs error 2.08700287245e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Delta Etot -2.49285406539e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:0 Total Energy -40.2424138448\r\n", + "T00 ERR ... 2024-8-23 5:31:0 DIIs error 2.08700287528e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:0 Delta Etot -2.49285385223e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:3 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:31:0 Iteration 8 of 100" ] }, { @@ -3525,11 +3513,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.242413845\r\n", - "T00 ERR ... 2024-8-16 5:16:3 DIIs error 1.08550543518e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Delta Etot -2.62261323769e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:0 Total Energy -40.242413845\r\n", + "T00 ERR ... 2024-8-23 5:31:0 DIIs error 1.08550543857e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:0 Delta Etot -2.62268429196e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:3 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:31:0 Iteration 9 of 100" ] }, { @@ -3537,11 +3525,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.2424138454\r\n", - "T00 ERR ... 2024-8-16 5:16:3 DIIs error 3.00317799812e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Delta Etot -4.09784206568e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Total Energy -40.2424138454\r\n", + "T00 ERR ... 2024-8-23 5:31:1 DIIs error 3.00317806015e-06\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Delta Etot -4.09769995713e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:3 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:31:1 Iteration 10 of 100" ] }, { @@ -3549,11 +3537,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2024-8-16 5:16:4 DIIs error 8.25971389491e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Delta Etot -3.22444293488e-11\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2024-8-23 5:31:1 DIIs error 8.25971423483e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Delta Etot -3.21733750752e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:4 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:31:1 Iteration 11 of 100" ] }, { @@ -3561,13 +3549,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2024-8-16 5:16:4 DIIs error 1.31693045888e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Delta Etot -2.54374299402e-12\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Total Energy has converged to -2.54374299e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31693046e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Final Single Point Energy -40.2424138455 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Final Local Exc contribution -5.18435611699 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Final Non Local Ex contribution -1.63928269767 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2024-8-23 5:31:1 DIIs error 1.31693138893e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Delta Etot -2.56505927609e-12\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Total Energy has converged to -2.56505928e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31693139e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Final Single Point Energy -40.2424138455 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Final Local Exc contribution -5.18435611699 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Final Non Local Ex contribution -1.63928269767 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1489317519\r\n", @@ -3587,17 +3575,17 @@ "T00 ERR ... 14 0 +1.0887857975\r\n", "T00 ERR ... 15 0 +1.0898327458\r\n", "T00 ERR ... 16 0 +1.7110608067\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.00699744426793\r\n", "\t\t dy=0.00987002179615\r\n", - "\t\t dz=-0.00920995433496\r\n", + "\t\t dz=-0.00920995433495\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:16:4 DFT calculation took 1.816609874 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:4 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:4 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:4 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:1 DFT calculation took 1.813046212 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:1 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:1 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:1 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-16 5:16:4 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:1 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -3612,22 +3600,18 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-16 5:16:4 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-23 5:31:1 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:1 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:4 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:4 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:4 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:31:1 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Loaded Auxbasis Set aux-def2-svp" ] }, { @@ -3635,10 +3619,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-16 5:16:4 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-23 5:31:1 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:1 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:1 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -3646,6 +3630,10 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-23 5:31:1 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215366 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1489 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5516\r\n", @@ -3665,8 +3653,8 @@ "T00 ERR ... Level = 14 DFT = +1.0888 VXC = -0.3952 S-X = -0.1270 S-C = -0.1725 GWA = +1.1844\r\n", "T00 ERR ... Level = 15 DFT = +1.0898 VXC = -0.3955 S-X = -0.1272 S-C = -0.1729 GWA = +1.1853\r\n", "T00 ERR ... Level = 16 DFT = +1.7111 VXC = -0.3559 S-X = -0.1045 S-C = -0.0295 GWA = +1.9329\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-16 5:16:4 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:1 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-23 5:31:1 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.551641 DQP = -10.551825 \r\n", "T00 ERR ... Level = 1 PQP = -0.825202 DQP = -0.825580 \r\n", @@ -3685,23 +3673,30 @@ "T00 ERR ... Level = 14 PQP = +1.184423 DQP = +1.189876 \r\n", "T00 ERR ... Level = 15 PQP = +1.185290 DQP = +1.289399 \r\n", "T00 ERR ... Level = 16 PQP = +1.932946 DQP = +1.946737 \r\n", - "T00 ERR ... 2024-8-16 5:16:4 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:4 GW calculation took 0.134141937 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:4 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:4 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:4 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:4 0 20 \t 1.31e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:4 1 35 \t 1.50e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:4 2 50 \t 8.18e-04 \t 20.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:4 3 61 \t 7.36e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:4-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:4- Davidson ran for 0.007626162secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:4-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-23 5:31:1 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:1 GW calculation took 0.138146343 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:1 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:1 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:1 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:1 0 20 \t 1.31e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:1 1 35 \t 1.50e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:1 2 50 \t 8.18e-04 \t 20.00% converged" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:1 3 61 \t 7.36e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:1-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:1- Davidson ran for 0.008870764secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:1-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.665683099747 eV lamdba = +106.29 nm = +23.0868 = -11.4212\r\n", "T00 ERR ... \r\n", @@ -3720,25 +3715,25 @@ "T00 ERR ... T = 8 Omega = +14.201880421708 eV lamdba = +87.31 nm = +22.8286 = -8.6267\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 53.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 9 Omega = +14.219654864024 eV lamdba = +87.20 nm = +22.8548 = -8.6351\r\n", + "T00 ERR ... T = 9 Omega = +14.219654864025 eV lamdba = +87.20 nm = +22.8548 = -8.6351\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 10 Omega = +14.350510850864 eV lamdba = +86.41 nm = +22.8512 = -8.5007\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:4 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:4 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:4 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:4 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:4 0 20 \t 1.27e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:4 1 35 \t 1.28e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:4 2 50 \t 9.49e-04 \t 50.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:4 3 60 \t 3.43e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:4-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:4- Davidson ran for 0.00782888secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:4-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-23 5:31:1 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:1 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:1 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:1 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:1 0 20 \t 1.27e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:1 1 35 \t 1.28e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:1 2 50 \t 9.49e-04 \t 50.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:1 3 60 \t 3.43e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:1-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:1- Davidson ran for 0.008203251secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:1-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.885549497860 eV lamdba = +89.30 nm = +21.2565 = +1.0501 = -8.4211\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5170 dy = +0.4953 dz = -0.3960 |d|^2 = +0.6694 f = +0.2277\r\n", @@ -3757,15 +3752,15 @@ "T00 ERR ... HOMO-0 -> LUMO+1 : 58.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.611884246654 eV lamdba = +84.86 nm = +22.8232 = +0.2741 = -8.4854\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0014 dy = +0.0784 dz = +0.0871 |d|^2 = +0.0137 f = +0.0049\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0014 dy = -0.0784 dz = -0.0871 |d|^2 = +0.0137 f = +0.0049\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +14.625393269080 eV lamdba = +84.78 nm = +22.8467 = +0.2585 = -8.4797\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0126 dy = +0.0115 dz = +0.0046 |d|^2 = +0.0003 f = +0.0001\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0126 dy = -0.0115 dz = -0.0046 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.968897773932 eV lamdba = +82.84 nm = +22.8328 = +0.7085 = -8.5725\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0255 dy = +0.0025 dz = -0.0434 |d|^2 = +0.0025 f = +0.0009\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 8 Omega = +14.985587006340 eV lamdba = +82.75 nm = +22.8504 = +0.7057 = -8.5705\r\n", + "T00 ERR ... S = 8 Omega = +14.985587006341 eV lamdba = +82.75 nm = +22.8504 = +0.7057 = -8.5705\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0094 dy = +0.0298 dz = +0.0090 |d|^2 = +0.0011 f = +0.0004\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +16.009228355993 eV lamdba = +77.46 nm = +23.1898 = +2.2410 = -9.4215\r\n", @@ -3775,12 +3770,12 @@ "T00 ERR ... S = 10 Omega = +16.024580356910 eV lamdba = +77.38 nm = +23.2167 = +2.3086 = -9.5007\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -1.0479 dy = +0.9550 dz = -0.2603 |d|^2 = +2.0780 f = +0.8158\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:4 BSE calculation took 0.017988253 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:4 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-23 5:31:1 BSE calculation took 0.01969829 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:1 GWBSE calculation finished \r\n", "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n", "T00 ERR ... No State found by tracker using last state: s1\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -3789,9 +3784,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:16:4 CG: #iterations: 6, estimated error: 2.1616342707e-05" + "T00 ERR ... 2024-8-23 5:31:1 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Starting Solving for classical polarization with 1380 degrees of freedom." ] }, { @@ -3799,11 +3793,12 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... 2024-8-23 5:31:1 CG: #iterations: 6, estimated error: 2.1616342707e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0001193903899\r\n", "T00 ERR ... Total energy [hrt]= 0.001029655844\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-23 5:31:1 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -3812,27 +3807,34 @@ "text": [ "\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=-39.73212931 RMS Dmat=0.5787798587 MaxDmat=6.406590116\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n", - "T00 ERR ... 2024-8-16 5:16:4 --Total Energy all regions -39.73109965\r\n", - "T00 ERR ... 2024-8-16 5:16:4 --Inter Region SCF Iteration 2 of 50\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n", + "T00 ERR ... 2024-8-23 5:31:1 --Total Energy all regions -39.73109965\r\n", + "T00 ERR ... 2024-8-23 5:31:1 --Inter Region SCF Iteration 2 of 50\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:1 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Loaded DFT Basis Set 3-21G with 17 functions" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -3842,10 +3844,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:16:4 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:4 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-16 5:16:4 1350 External sites\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:31:1 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:1 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-23 5:31:1 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0058 -0.0022 -0.0061\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0056 -0.0018 +0.0008\r\n", @@ -3905,12 +3907,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:31:1 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Using hybrid functional with alpha=0.25" ] }, { @@ -3918,7 +3917,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:5 Calculating atom density for H" + "T00 ERR ... 2024-8-23 5:31:1 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Calculating atom density for C" ] }, { @@ -3926,10 +3927,18 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:5 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:31:2 Calculating atom density for H" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:2 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:5 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:31:2 Iteration 1 of 100" ] }, { @@ -3937,11 +3946,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:5 Total Energy -40.14677432\r\n", - "T00 ERR ... 2024-8-16 5:16:5 DIIs error 0.219658442692\r\n", - "T00 ERR ... 2024-8-16 5:16:5 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:31:2 Total Energy -40.14677432\r\n", + "T00 ERR ... 2024-8-23 5:31:2 DIIs error 0.219658442692\r\n", + "T00 ERR ... 2024-8-23 5:31:2 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:5 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:31:2 Iteration 2 of 100" ] }, { @@ -3949,11 +3958,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:5 Total Energy -40.1826940559\r\n", - "T00 ERR ... 2024-8-16 5:16:5 DIIs error 0.128764565669\r\n", - "T00 ERR ... 2024-8-16 5:16:5 Delta Etot -0.0359197359127\r\n", + "T00 ERR ... 2024-8-23 5:31:2 Total Energy -40.1826940559\r\n", + "T00 ERR ... 2024-8-23 5:31:2 DIIs error 0.128764565669\r\n", + "T00 ERR ... 2024-8-23 5:31:2 Delta Etot -0.0359197359127\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:5 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:31:2 Iteration 3 of 100" ] }, { @@ -3961,11 +3970,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:5 Total Energy -40.1991688244\r\n", - "T00 ERR ... 2024-8-16 5:16:5 DIIs error 0.079338018363\r\n", - "T00 ERR ... 2024-8-16 5:16:5 Delta Etot -0.0164747684455\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.1991688244\r\n", + "T00 ERR ... 2024-8-23 5:31:3 DIIs error 0.079338018363\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Delta Etot -0.0164747684455\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:5 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:31:3 Iteration 4 of 100" ] }, { @@ -3973,11 +3982,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:5 Total Energy -40.2298305277\r\n", - "T00 ERR ... 2024-8-16 5:16:5 DIIs error 0.0296198858708\r\n", - "T00 ERR ... 2024-8-16 5:16:5 Delta Etot -0.030661703319\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.2298305277\r\n", + "T00 ERR ... 2024-8-23 5:31:3 DIIs error 0.0296198858708\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Delta Etot -0.030661703319\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:5 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:31:3 Iteration 5 of 100" ] }, { @@ -3985,11 +3994,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Total Energy -40.2297226299\r\n", - "T00 ERR ... 2024-8-16 5:16:6 DIIs error 0.0311999755746\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Delta Etot 0.000107897781838\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.2297226299\r\n", + "T00 ERR ... 2024-8-23 5:31:3 DIIs error 0.0311999755746\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Delta Etot 0.000107897781888\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:6 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:31:3 Iteration 6 of 100" ] }, { @@ -3997,11 +4006,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Total Energy -40.232074057\r\n", - "T00 ERR ... 2024-8-16 5:16:6 DIIs error 0.000319005894106\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Delta Etot -0.00235142707851\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.232074057\r\n", + "T00 ERR ... 2024-8-23 5:31:3 DIIs error 0.000319005894107\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Delta Etot -0.00235142707854\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:6 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:31:3 Iteration 7 of 100" ] }, { @@ -4009,11 +4018,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Total Energy -40.2320743119\r\n", - "T00 ERR ... 2024-8-16 5:16:6 DIIs error 2.08042243984e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Delta Etot -2.54917402742e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.2320743119\r\n", + "T00 ERR ... 2024-8-23 5:31:3 DIIs error 2.0804224429e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Delta Etot -2.54917353004e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:6 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:31:3 Iteration 8 of 100" ] }, { @@ -4021,11 +4030,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Total Energy -40.2320743122\r\n", - "T00 ERR ... 2024-8-16 5:16:6 DIIs error 1.08535260544e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Delta Etot -2.55020893292e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.2320743122\r\n", + "T00 ERR ... 2024-8-23 5:31:3 DIIs error 1.08535260932e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Delta Etot -2.55141685557e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:6 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:31:3 Iteration 9 of 100" ] }, { @@ -4033,11 +4042,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Total Energy -40.2320743126\r\n", - "T00 ERR ... 2024-8-16 5:16:6 DIIs error 3.0245566164e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Delta Etot -4.09272615798e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.2320743126\r\n", + "T00 ERR ... 2024-8-23 5:31:3 DIIs error 3.02455669916e-06\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Delta Etot -4.0915892896e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:6 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:31:3 Iteration 10 of 100" ] }, { @@ -4045,11 +4054,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Total Energy -40.2320743126\r\n", - "T00 ERR ... 2024-8-16 5:16:6 DIIs error 8.29597285966e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Delta Etot -3.26565441355e-11\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.2320743126\r\n", + "T00 ERR ... 2024-8-23 5:31:3 DIIs error 8.29597314836e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Delta Etot -3.26281224261e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:6 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:31:3 Iteration 11 of 100" ] }, { @@ -4057,13 +4066,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Total Energy -40.2320743126\r\n", - "T00 ERR ... 2024-8-16 5:16:6 DIIs error 1.3667837764e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Delta Etot -2.65032440439e-12\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Total Energy has converged to -2.6503244e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36678378e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Final Single Point Energy -40.2320743126 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Final Local Exc contribution -5.1843025672 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Final Non Local Ex contribution -1.63926814108 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.2320743126\r\n", + "T00 ERR ... 2024-8-23 5:31:3 DIIs error 1.36677829605e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Delta Etot -2.6645352591e-12\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Total Energy has converged to -2.66453526e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3667783e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Final Single Point Energy -40.2320743126 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Final Local Exc contribution -5.1843025672 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Final Non Local Ex contribution -1.63926814108 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1480530314\r\n", @@ -4083,17 +4092,17 @@ "T00 ERR ... 14 0 +1.0898638092\r\n", "T00 ERR ... 15 0 +1.0916778626\r\n", "T00 ERR ... 16 0 +1.7119905785\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.011273463217\r\n", "\t\t dy=0.0290091967915\r\n", "\t\t dz=-0.0123141534073\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:16:6 DFT calculation took 1.815291477 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:6 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:6 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:6 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:3 DFT calculation took 1.842345559 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:3 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:3 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:3 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-16 5:16:6 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:3 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -4108,22 +4117,29 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-16 5:16:6 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-23 5:31:3 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:3 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:6 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:6 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:6 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:31:3 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:3 Calculated Mmn_beta (3-center-repulsion x orbitals) " + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -4131,10 +4147,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-16 5:16:6 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-23 5:31:3 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-23 5:31:3 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -4161,8 +4177,8 @@ "T00 ERR ... Level = 14 DFT = +1.0899 VXC = -0.3954 S-X = -0.1271 S-C = -0.1729 GWA = +1.1853\r\n", "T00 ERR ... Level = 15 DFT = +1.0917 VXC = -0.3949 S-X = -0.1269 S-C = -0.1729 GWA = +1.1867\r\n", "T00 ERR ... Level = 16 DFT = +1.7120 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9337\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-16 5:16:6 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:3 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-23 5:31:3 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550701 DQP = -10.550886 \r\n", "T00 ERR ... Level = 1 PQP = -0.824221 DQP = -0.824634 \r\n", @@ -4181,23 +4197,23 @@ "T00 ERR ... Level = 14 PQP = +1.185321 DQP = +1.191196 \r\n", "T00 ERR ... Level = 15 PQP = +1.186715 DQP = +1.289759 \r\n", "T00 ERR ... Level = 16 PQP = +1.933716 DQP = +1.947538 \r\n", - "T00 ERR ... 2024-8-16 5:16:6 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:6 GW calculation took 0.132027915 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:6 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:6 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:6 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:6 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:6 1 35 \t 1.45e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:6 2 50 \t 8.75e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:6 3 62 \t 3.03e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:6-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:6- Davidson ran for 0.007574413secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:6-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-23 5:31:3 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:3 GW calculation took 0.137563721 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:3 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:3 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:3 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:3 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:3 1 35 \t 1.45e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:3 2 50 \t 8.75e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:3 3 62 \t 3.03e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:3-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:3- Davidson ran for 0.007611519secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:3-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.619603174146 eV lamdba = +106.72 nm = +22.8814 = -11.2618\r\n", "T00 ERR ... \r\n", @@ -4207,9 +4223,9 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 4 Omega = +11.865605923801 eV lamdba = +104.50 nm = +22.4625 = -10.5969\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 5 Omega = +13.686164683381 eV lamdba = +90.60 nm = +22.2624 = -8.5762\r\n", + "T00 ERR ... T = 5 Omega = +13.686164683382 eV lamdba = +90.60 nm = +22.2624 = -8.5762\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 6 Omega = +13.776237527109 eV lamdba = +90.01 nm = +22.3089 = -8.5327\r\n", + "T00 ERR ... T = 6 Omega = +13.776237527110 eV lamdba = +90.01 nm = +22.3089 = -8.5327\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 7 Omega = +13.920043439218 eV lamdba = +89.08 nm = +22.3804 = -8.4604\r\n", "T00 ERR ... \r\n", @@ -4221,21 +4237,21 @@ "T00 ERR ... T = 10 Omega = +14.358765186901 eV lamdba = +86.36 nm = +22.8525 = -8.4937\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 59.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:6 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:6 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:6 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:6 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:6 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:6 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:6 2 50 \t 9.29e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:6 3 61 \t 3.27e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:6-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:6- Davidson ran for 0.008144468secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:6-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-23 5:31:3 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:3 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:3 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:3 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:3 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:3 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:3 2 50 \t 9.29e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:3 3 61 \t 3.27e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:3-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:3- Davidson ran for 0.008132016secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:3-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.853532391813 eV lamdba = +89.51 nm = +21.2270 = +1.0021 = -8.3756\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5199 dy = +0.4558 dz = -0.3451 |d|^2 = +0.5971 f = +0.2027\r\n", @@ -4245,7 +4261,7 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2448 dy = -0.6230 dz = -0.4810 |d|^2 = +0.6795 f = +0.2316\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 3 Omega = +13.958362243084 eV lamdba = +88.84 nm = +21.3442 = +1.1630 = -8.5489\r\n", + "T00 ERR ... S = 3 Omega = +13.958362243085 eV lamdba = +88.84 nm = +21.3442 = +1.1630 = -8.5489\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6231 dy = +0.2707 dz = -0.6355 |d|^2 = +0.8653 f = +0.2959\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.9%\r\n", "T00 ERR ... \r\n", @@ -4269,17 +4285,24 @@ "T00 ERR ... HOMO-2 -> LUMO+3 : 59.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +16.001178636743 eV lamdba = +77.49 nm = +23.1757 = +2.2106 = -9.3851\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9382 dy = +0.8768 dz = -0.5418 |d|^2 = +1.9427 f = +0.7616\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.9382 dy = -0.8768 dz = +0.5418 |d|^2 = +1.9427 f = +0.7616\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 58.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 10 Omega = +16.029823152366 eV lamdba = +77.36 nm = +23.2244 = +2.2960 = -9.4906\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6285 dy = -1.1253 dz = -0.6377 |d|^2 = +2.0680 f = +0.8121\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:6 BSE calculation took 0.018314359 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:6 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-23 5:31:3 BSE calculation took 0.018371038 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:3 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Evaluating interaction between polarregion 1 and qmregion 0" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -4288,9 +4311,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:16:7 CG: #iterations: 6, estimated error: 2.17453665036e-05" + "T00 ERR ... 2024-8-23 5:31:4 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:31:4 CG: #iterations: 6, estimated error: 2.17453665036e-05" ] }, { @@ -4301,8 +4324,8 @@ "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0005315652092\r\n", "T00 ERR ... Total energy [hrt]= 0.001441830663\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Writing checkpoint to checkpoint_iter_2.hdf5" + "T00 ERR ... 2024-8-23 5:31:4 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Writing checkpoint to checkpoint_iter_2.hdf5" ] }, { @@ -4311,27 +4334,27 @@ "text": [ "\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=0.009162925927 RMS Dmat=0.03746356495 MaxDmat=0.1802321855\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n", - "T00 ERR ... 2024-8-16 5:16:7 --Total Energy all regions -39.72152455\r\n", - "T00 ERR ... 2024-8-16 5:16:7 --Inter Region SCF Iteration 3 of 50\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n", + "T00 ERR ... 2024-8-23 5:31:4 --Total Energy all regions -39.72152455\r\n", + "T00 ERR ... 2024-8-23 5:31:4 --Inter Region SCF Iteration 3 of 50\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:4 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -4341,10 +4364,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:16:7 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:7 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-16 5:16:7 1350 External sites\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:31:4 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:4 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-23 5:31:4 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0076 -0.0006 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0078 +0.0004 +0.0004\r\n", @@ -4404,12 +4427,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:31:4 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -4417,7 +4438,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Calculating atom density for H" + "T00 ERR ... 2024-8-23 5:31:4 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Calculating atom density for C" ] }, { @@ -4425,10 +4447,18 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:8 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Calculating atom density for H" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:5 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:8 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:31:5 Iteration 1 of 100" ] }, { @@ -4436,11 +4466,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.1461104361\r\n", - "T00 ERR ... 2024-8-16 5:16:8 DIIs error 0.219657090107\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.1461104361\r\n", + "T00 ERR ... 2024-8-23 5:31:5 DIIs error 0.219657090107\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:8 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:31:5 Iteration 2 of 100" ] }, { @@ -4448,11 +4478,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.1820291538\r\n", - "T00 ERR ... 2024-8-16 5:16:8 DIIs error 0.128764191557\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Delta Etot -0.0359187177226\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.1820291538\r\n", + "T00 ERR ... 2024-8-23 5:31:5 DIIs error 0.128764191557\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Delta Etot -0.0359187177227\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:8 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:31:5 Iteration 3 of 100" ] }, { @@ -4460,11 +4490,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.1985034856\r\n", - "T00 ERR ... 2024-8-16 5:16:8 DIIs error 0.0793380177009\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Delta Etot -0.016474331752\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.1985034856\r\n", + "T00 ERR ... 2024-8-23 5:31:5 DIIs error 0.0793380177009\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Delta Etot -0.0164743317519\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:8 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:31:5 Iteration 4 of 100" ] }, { @@ -4472,11 +4502,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.2291644176\r\n", - "T00 ERR ... 2024-8-16 5:16:8 DIIs error 0.0296232169398\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Delta Etot -0.0306609320061\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.2291644176\r\n", + "T00 ERR ... 2024-8-23 5:31:5 DIIs error 0.0296232169398\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Delta Etot -0.0306609320061\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:8 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:31:5 Iteration 5 of 100" ] }, { @@ -4484,11 +4514,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.2290565164\r\n", - "T00 ERR ... 2024-8-16 5:16:8 DIIs error 0.0312032228138\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Delta Etot 0.000107901128814\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.2290565164\r\n", + "T00 ERR ... 2024-8-23 5:31:5 DIIs error 0.0312032228138\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Delta Etot 0.000107901128771\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:8 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:31:5 Iteration 6 of 100" ] }, { @@ -4496,11 +4526,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.2314078768\r\n", - "T00 ERR ... 2024-8-16 5:16:8 DIIs error 0.000319032567247\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Delta Etot -0.00235136040776\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.2314078768\r\n", + "T00 ERR ... 2024-8-23 5:31:5 DIIs error 0.00031903256723\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Delta Etot -0.0023513604077\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:8 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:31:5 Iteration 7 of 100" ] }, { @@ -4508,11 +4538,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.2314081318\r\n", - "T00 ERR ... 2024-8-16 5:16:8 DIIs error 2.06134472101e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Delta Etot -2.54969187097e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.2314081318\r\n", + "T00 ERR ... 2024-8-23 5:31:5 DIIs error 2.06134472104e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Delta Etot -2.54969208413e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:8 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:31:5 Iteration 8 of 100" ] }, { @@ -4520,11 +4550,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.2314081321\r\n", - "T00 ERR ... 2024-8-16 5:16:8 DIIs error 1.08375740461e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Delta Etot -2.4862600867e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.2314081321\r\n", + "T00 ERR ... 2024-8-23 5:31:5 DIIs error 1.08375740297e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Delta Etot -2.48576270678e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:8 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:31:5 Iteration 9 of 100" ] }, { @@ -4532,11 +4562,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.2314081325\r\n", - "T00 ERR ... 2024-8-16 5:16:8 DIIs error 3.2596579005e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Delta Etot -3.98742372454e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.2314081325\r\n", + "T00 ERR ... 2024-8-23 5:31:5 DIIs error 3.25965790761e-06\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Delta Etot -3.98813426727e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:8 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:31:5 Iteration 10 of 100" ] }, { @@ -4544,11 +4574,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.2314081325\r\n", - "T00 ERR ... 2024-8-16 5:16:8 DIIs error 8.88688275979e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Delta Etot -3.91153776036e-11\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Total Energy -40.2314081325\r\n", + "T00 ERR ... 2024-8-23 5:31:6 DIIs error 8.8868828003e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Delta Etot -3.90940613215e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:8 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:31:6 Iteration 11 of 100" ] }, { @@ -4556,13 +4586,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.2314081325\r\n", - "T00 ERR ... 2024-8-16 5:16:8 DIIs error 1.37596790278e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Delta Etot -2.87769807983e-12\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Total Energy has converged to -2.87769808e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3759679e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Final Single Point Energy -40.2314081325 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Final Local Exc contribution -5.18429843973 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Final Non Local Ex contribution -1.63926687355 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Total Energy -40.2314081325\r\n", + "T00 ERR ... 2024-8-23 5:31:6 DIIs error 1.37597897774e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Delta Etot -2.84217094304e-12\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Total Energy has converged to -2.84217094e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37597898e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Final Single Point Energy -40.2314081325 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Final Local Exc contribution -5.18429843973 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Final Non Local Ex contribution -1.63926687355 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479923570\r\n", @@ -4582,17 +4612,24 @@ "T00 ERR ... 14 0 +1.0901107966\r\n", "T00 ERR ... 15 0 +1.0920241228\r\n", "T00 ERR ... 16 0 +1.7120593565\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0150025182632\r\n", "\t\t dy=0.0336860379671\r\n", "\t\t dz=-0.0134526153688\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:16:8 DFT calculation took 1.825874262 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:8 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:8 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:8 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:6 DFT calculation took 1.841533631 seconds." + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:6 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:6 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:6 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-16 5:16:8 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:6 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -4607,21 +4644,22 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-16 5:16:8 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-23 5:31:6 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:6 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:8 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:8 Calculated Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-8-23 5:31:6 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:6 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:6 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -4629,18 +4667,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-16 5:16:9 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-23 5:31:6 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-23 5:31:6 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -4667,8 +4697,8 @@ "T00 ERR ... Level = 14 DFT = +1.0901 VXC = -0.3954 S-X = -0.1271 S-C = -0.1730 GWA = +1.1855\r\n", "T00 ERR ... Level = 15 DFT = +1.0920 VXC = -0.3947 S-X = -0.1268 S-C = -0.1728 GWA = +1.1871\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-16 5:16:9 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:6 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-23 5:31:6 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550643 DQP = -10.550828 \r\n", "T00 ERR ... Level = 1 PQP = -0.824156 DQP = -0.824587 \r\n", @@ -4687,23 +4717,23 @@ "T00 ERR ... Level = 14 PQP = +1.185456 DQP = +1.191534 \r\n", "T00 ERR ... Level = 15 PQP = +1.187121 DQP = +1.289775 \r\n", "T00 ERR ... Level = 16 PQP = +1.933756 DQP = +1.947586 \r\n", - "T00 ERR ... 2024-8-16 5:16:9 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:9 GW calculation took 0.137647669 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:9 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:9 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:9 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:9 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:9 1 35 \t 1.43e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:9 2 50 \t 8.71e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:9 3 62 \t 2.86e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:9-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:9- Davidson ran for 0.007330378secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:9-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-23 5:31:6 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:6 GW calculation took 0.139793288 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:6 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:6 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:6 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:6 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:6 1 35 \t 1.43e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:6 2 50 \t 8.71e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:6 3 62 \t 2.86e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:6-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:6- Davidson ran for 0.007311406secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:6-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.603127102382 eV lamdba = +106.87 nm = +22.8275 = -11.2244\r\n", "T00 ERR ... \r\n", @@ -4727,21 +4757,21 @@ "T00 ERR ... T = 10 Omega = +14.366470176068 eV lamdba = +86.31 nm = +22.8589 = -8.4924\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 61.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:9 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:9 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:9 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:9 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:9 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:9 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:9 2 50 \t 9.31e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:9 3 61 \t 3.33e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:9-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:9- Davidson ran for 0.008181688secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:9-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-23 5:31:6 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:6 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:6 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:6 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:6 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:6 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:6 2 50 \t 9.31e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:6 3 61 \t 3.33e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:6-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:6- Davidson ran for 0.008157273secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:6-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.844365793551 eV lamdba = +89.57 nm = +21.2221 = +0.9871 = -8.3648\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5242 dy = +0.4325 dz = -0.3380 |d|^2 = +0.5761 f = +0.1954\r\n", @@ -4759,15 +4789,15 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1630 dy = +0.0599 dz = -0.0313 |d|^2 = +0.0311 f = +0.0111\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 75.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 5 Omega = +14.601670280805 eV lamdba = +84.92 nm = +22.7896 = +0.3120 = -8.5000\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0473 dy = +0.1157 dz = +0.1954 |d|^2 = +0.0538 f = +0.0192\r\n", + "T00 ERR ... S = 5 Omega = +14.601670280806 eV lamdba = +84.92 nm = +22.7896 = +0.3120 = -8.5000\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0473 dy = -0.1157 dz = -0.1954 |d|^2 = +0.0538 f = +0.0192\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 58.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +14.633252657788 eV lamdba = +84.74 nm = +22.8438 = +0.2777 = -8.4882\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1132 dy = -0.0127 dz = +0.0868 |d|^2 = +0.0205 f = +0.0073\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1132 dy = +0.0127 dz = -0.0868 |d|^2 = +0.0205 f = +0.0073\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 56.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 7 Omega = +14.987794406126 eV lamdba = +82.73 nm = +22.8521 = +0.7062 = -8.5705\r\n", + "T00 ERR ... S = 7 Omega = +14.987794406127 eV lamdba = +82.73 nm = +22.8521 = +0.7062 = -8.5705\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0528 dy = -0.0773 dz = -0.0688 |d|^2 = +0.0135 f = +0.0050\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.009516911838 eV lamdba = +82.61 nm = +22.8976 = +0.6730 = -8.5611\r\n", @@ -4778,21 +4808,14 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9151 dy = +0.8760 dz = -0.5650 |d|^2 = +1.9241 f = +0.7542\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 59.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 10 Omega = +16.031040524094 eV lamdba = +77.35 nm = +23.2236 = +2.2792 = -9.4717\r\n", + "T00 ERR ... S = 10 Omega = +16.031040524095 eV lamdba = +77.35 nm = +23.2236 = +2.2792 = -9.4717\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4309 dy = -1.0685 dz = -0.8476 |d|^2 = +2.0457 f = +0.8035\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:9 BSE calculation took 0.018067146 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:9 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-23 5:31:6 BSE calculation took 0.018010351 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:6 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Evaluating interaction between polarregion 1 and qmregion 0" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -4801,21 +4824,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Starting Solving for classical polarization with 1380 degrees of freedom." - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:9 CG: #iterations: 5, estimated error: 3.94306387929e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:31:6 CG: #iterations: 5, estimated error: 3.94306387926e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0006914774473\r\n", "T00 ERR ... Total energy [hrt]= 0.001601742901\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Writing checkpoint to checkpoint_iter_3.hdf5" + "T00 ERR ... 2024-8-23 5:31:6 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Writing checkpoint to checkpoint_iter_3.hdf5" ] }, { @@ -4824,27 +4840,27 @@ "text": [ "\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=0.0003293138318 RMS Dmat=0.01422268073 MaxDmat=0.07846303153\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n", - "T00 ERR ... 2024-8-16 5:16:9 --Total Energy all regions -39.72103533\r\n", - "T00 ERR ... 2024-8-16 5:16:9 --Inter Region SCF Iteration 4 of 50\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n", + "T00 ERR ... 2024-8-23 5:31:6 --Total Energy all regions -39.72103533\r\n", + "T00 ERR ... 2024-8-23 5:31:6 --Inter Region SCF Iteration 4 of 50\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:6 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -4854,17 +4870,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:16:9 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:9 Nuclear Repulsion Energy is 13.4434088" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:9 1350 External sites\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:31:6 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:6 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-23 5:31:6 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0084 +0.0002 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0087 +0.0017 +0.0002\r\n", @@ -4924,10 +4933,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:31:6 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Using hybrid functional with alpha=0.25" ] }, { @@ -4935,8 +4943,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:31:6 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Calculating atom density for C" ] }, { @@ -4944,7 +4953,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:10 Calculating atom density for H" + "T00 ERR ... 2024-8-23 5:31:7 Calculating atom density for H" ] }, { @@ -4952,10 +4961,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:10 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:31:7 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:10 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:31:7 Iteration 1 of 100" ] }, { @@ -4963,11 +4972,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:10 Total Energy -40.1458598207\r\n", - "T00 ERR ... 2024-8-16 5:16:10 DIIs error 0.219656742681\r\n", - "T00 ERR ... 2024-8-16 5:16:10 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:31:7 Total Energy -40.1458598207\r\n", + "T00 ERR ... 2024-8-23 5:31:7 DIIs error 0.219656742681\r\n", + "T00 ERR ... 2024-8-23 5:31:7 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:10 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:31:7 Iteration 2 of 100" ] }, { @@ -4975,11 +4984,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:10 Total Energy -40.18177831\r\n", - "T00 ERR ... 2024-8-16 5:16:10 DIIs error 0.128764129509\r\n", - "T00 ERR ... 2024-8-16 5:16:10 Delta Etot -0.0359184893321\r\n", + "T00 ERR ... 2024-8-23 5:31:7 Total Energy -40.18177831\r\n", + "T00 ERR ... 2024-8-23 5:31:7 DIIs error 0.128764129509\r\n", + "T00 ERR ... 2024-8-23 5:31:7 Delta Etot -0.0359184893321\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:10 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:31:7 Iteration 3 of 100" ] }, { @@ -4987,11 +4996,19 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:10 Total Energy -40.1982525566\r\n", - "T00 ERR ... 2024-8-16 5:16:10 DIIs error 0.0793380371981\r\n", - "T00 ERR ... 2024-8-16 5:16:10 Delta Etot -0.0164742465678\r\n", + "T00 ERR ... 2024-8-23 5:31:7 Total Energy -40.1982525566\r\n", + "T00 ERR ... 2024-8-23 5:31:7 DIIs error 0.0793380371981\r\n", + "T00 ERR ... 2024-8-23 5:31:7 Delta Etot -0.0164742465678\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:10 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:31:7 Iteration 4 of 100" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Total Energy -40.2289133259" ] }, { @@ -4999,11 +5016,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:10 Total Energy -40.2289133259\r\n", - "T00 ERR ... 2024-8-16 5:16:10 DIIs error 0.0296216588801\r\n", - "T00 ERR ... 2024-8-16 5:16:10 Delta Etot -0.0306607692472\r\n", + "T00 ERR ... 2024-8-23 5:31:8 DIIs error 0.0296216588801\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Delta Etot -0.0306607692472\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:10 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:31:8 Iteration 5 of 100" ] }, { @@ -5011,11 +5027,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:10 Total Energy -40.2288054327\r\n", - "T00 ERR ... 2024-8-16 5:16:10 DIIs error 0.0312016728405\r\n", - "T00 ERR ... 2024-8-16 5:16:10 Delta Etot 0.000107893193849\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Total Energy -40.2288054327\r\n", + "T00 ERR ... 2024-8-23 5:31:8 DIIs error 0.0312016728405\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Delta Etot 0.000107893193871\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:10 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:31:8 Iteration 6 of 100" ] }, { @@ -5023,11 +5039,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:10 Total Energy -40.2311567742\r\n", - "T00 ERR ... 2024-8-16 5:16:10 DIIs error 0.000318998771112\r\n", - "T00 ERR ... 2024-8-16 5:16:10 Delta Etot -0.00235134156113\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Total Energy -40.2311567742\r\n", + "T00 ERR ... 2024-8-23 5:31:8 DIIs error 0.000318998771122\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Delta Etot -0.00235134156115\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:10 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:31:8 Iteration 7 of 100" ] }, { @@ -5035,11 +5051,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Total Energy -40.2311570292\r\n", - "T00 ERR ... 2024-8-16 5:16:11 DIIs error 2.05176369769e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Delta Etot -2.54942079891e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Total Energy -40.2311570292\r\n", + "T00 ERR ... 2024-8-23 5:31:8 DIIs error 2.05176369633e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Delta Etot -2.54942122524e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:11 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:31:8 Iteration 8 of 100" ] }, { @@ -5047,11 +5063,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Total Energy -40.2311570294\r\n", - "T00 ERR ... 2024-8-16 5:16:11 DIIs error 1.08288602486e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Delta Etot -2.45762521445e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Total Energy -40.2311570294\r\n", + "T00 ERR ... 2024-8-23 5:31:8 DIIs error 1.08288602195e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Delta Etot -2.45691467171e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:11 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:31:8 Iteration 9 of 100" ] }, { @@ -5059,11 +5075,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Total Energy -40.2311570298\r\n", - "T00 ERR ... 2024-8-16 5:16:11 DIIs error 3.38123573825e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Delta Etot -3.93633570184e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Total Energy -40.2311570298\r\n", + "T00 ERR ... 2024-8-23 5:31:8 DIIs error 3.38123568672e-06\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Delta Etot -3.93626464756e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:11 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:31:8 Iteration 10 of 100" ] }, { @@ -5071,11 +5087,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Total Energy -40.2311570298\r\n", - "T00 ERR ... 2024-8-16 5:16:11 DIIs error 9.01558793696e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Delta Etot -4.22843982051e-11\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Total Energy -40.2311570298\r\n", + "T00 ERR ... 2024-8-23 5:31:8 DIIs error 9.01558783725e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Delta Etot -4.22772927777e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:11 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:31:8 Iteration 11 of 100" ] }, { @@ -5083,13 +5099,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Total Energy -40.2311570298\r\n", - "T00 ERR ... 2024-8-16 5:16:11 DIIs error 1.37151753191e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Delta Etot -2.87059265247e-12\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Total Energy has converged to -2.87059265e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37151753e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Final Single Point Energy -40.2311570298 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Final Local Exc contribution -5.1842972773 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Final Non Local Ex contribution -1.63926650414 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Total Energy -40.2311570298\r\n", + "T00 ERR ... 2024-8-23 5:31:8 DIIs error 1.37149169928e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Delta Etot -2.92743607133e-12\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Total Energy has converged to -2.92743607e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3714917e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Final Single Point Energy -40.2311570298 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Final Local Exc contribution -5.1842972773 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Final Non Local Ex contribution -1.63926650414 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479683078\r\n", @@ -5109,17 +5125,17 @@ "T00 ERR ... 14 0 +1.0902661920\r\n", "T00 ERR ... 15 0 +1.0920981492\r\n", "T00 ERR ... 16 0 +1.7120862101\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0171961071928\r\n", "\t\t dy=0.0348517866199\r\n", "\t\t dz=-0.0139232613618\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:16:11 DFT calculation took 1.818843833 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:11 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:11 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:11 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:8 DFT calculation took 1.881789382 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:8 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:8 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:8 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-16 5:16:11 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:8 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -5134,20 +5150,21 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-16 5:16:11 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-23 5:31:8 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:8 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:11 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Calculating Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-8-23 5:31:8 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:8 Calculated Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -5155,8 +5172,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:11 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:31:8 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -5164,10 +5180,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-16 5:16:11 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-23 5:31:8 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-23 5:31:8 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -5194,8 +5210,8 @@ "T00 ERR ... Level = 14 DFT = +1.0903 VXC = -0.3954 S-X = -0.1271 S-C = -0.1730 GWA = +1.1856\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3947 S-X = -0.1268 S-C = -0.1727 GWA = +1.1872\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-16 5:16:11 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:8 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-23 5:31:8 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550618 DQP = -10.550803 \r\n", "T00 ERR ... Level = 1 PQP = -0.824131 DQP = -0.824570 \r\n", @@ -5214,25 +5230,25 @@ "T00 ERR ... Level = 14 PQP = +1.185570 DQP = +1.191547 \r\n", "T00 ERR ... Level = 15 PQP = +1.187236 DQP = +1.289789 \r\n", "T00 ERR ... Level = 16 PQP = +1.933779 DQP = +1.947610 \r\n", - "T00 ERR ... 2024-8-16 5:16:11 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:11 GW calculation took 0.133267559 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:11 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:11 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:11 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:11 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:11 1 35 \t 1.42e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:11 2 50 \t 8.66e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:11 3 62 \t 2.83e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:11-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:11- Davidson ran for 0.007445653secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:11-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-23 5:31:8 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:8 GW calculation took 0.139280286 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:8 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:8 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:8 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:8 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:8 1 35 \t 1.42e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:8 2 50 \t 8.66e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:8 3 62 \t 2.83e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:8-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:8- Davidson ran for 0.007399301secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:8-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", - "T00 ERR ... T = 1 Omega = +11.596180714270 eV lamdba = +106.93 nm = +22.8066 = -11.2105\r\n", + "T00 ERR ... T = 1 Omega = +11.596180714271 eV lamdba = +106.93 nm = +22.8066 = -11.2105\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 2 Omega = +11.766968309094 eV lamdba = +105.38 nm = +22.9498 = -11.1829\r\n", "T00 ERR ... \r\n", @@ -5246,73 +5262,73 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 7 Omega = +13.938198533378 eV lamdba = +88.96 nm = +22.3920 = -8.4538\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +14.131910036862 eV lamdba = +87.74 nm = +22.7348 = -8.6029\r\n", + "T00 ERR ... T = 8 Omega = +14.131910036863 eV lamdba = +87.74 nm = +22.7348 = -8.6029\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 72.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 9 Omega = +14.224640554344 eV lamdba = +87.17 nm = +22.8414 = -8.6168\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 10 Omega = +14.370760772511 eV lamdba = +86.29 nm = +22.8625 = -8.4918\r\n", + "T00 ERR ... T = 10 Omega = +14.370760772512 eV lamdba = +86.29 nm = +22.8625 = -8.4918\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 59.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:11 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:11 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:11 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:11 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:11 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:11 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:11 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:11 3 61 \t 3.36e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:11-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:11- Davidson ran for 0.008053628secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:11-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-23 5:31:8 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:8 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:8 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:8 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:8 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:8 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:8 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:8 3 61 \t 3.36e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:8-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:8- Davidson ran for 0.008132588secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:8-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.841018751955 eV lamdba = +89.59 nm = +21.2211 = +0.9816 = -8.3617\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5271 dy = +0.4204 dz = -0.3380 |d|^2 = +0.5689 f = +0.1929\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.902573923801 eV lamdba = +89.19 nm = +21.2948 = +1.0336 = -8.4258\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2054 dy = -0.6244 dz = -0.4756 |d|^2 = +0.6583 f = +0.2242\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.2054 dy = +0.6244 dz = +0.4756 |d|^2 = +0.6583 f = +0.2242\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +13.964478239546 eV lamdba = +88.80 nm = +21.3551 = +1.1809 = -8.5715\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6221 dy = -0.3073 dz = +0.6422 |d|^2 = +0.8938 f = +0.3058\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6221 dy = +0.3073 dz = -0.6422 |d|^2 = +0.8938 f = +0.3058\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 4 Omega = +14.553151723760 eV lamdba = +85.20 nm = +22.7212 = +0.3347 = -8.5027\r\n", + "T00 ERR ... S = 4 Omega = +14.553151723761 eV lamdba = +85.20 nm = +22.7212 = +0.3347 = -8.5027\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1671 dy = -0.0651 dz = +0.0373 |d|^2 = +0.0336 f = +0.0120\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 76.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601354343641 eV lamdba = +84.92 nm = +22.7856 = +0.3181 = -8.5023\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0476 dy = -0.1230 dz = -0.2068 |d|^2 = +0.0602 f = +0.0215\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0476 dy = +0.1230 dz = +0.2068 |d|^2 = +0.0602 f = +0.0215\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 59.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +14.635546274387 eV lamdba = +84.73 nm = +22.8459 = +0.2781 = -8.4884\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1179 dy = +0.0200 dz = -0.0860 |d|^2 = +0.0217 f = +0.0078\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1179 dy = -0.0200 dz = +0.0860 |d|^2 = +0.0217 f = +0.0078\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 56.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.989501459370 eV lamdba = +82.72 nm = +22.8533 = +0.7066 = -8.5704\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0544 dy = -0.0836 dz = -0.0645 |d|^2 = +0.0141 f = +0.0052\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0544 dy = +0.0836 dz = +0.0645 |d|^2 = +0.0141 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.012626209267 eV lamdba = +82.60 nm = +22.9031 = +0.6695 = -8.5599\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0235 dy = -0.0453 dz = +0.0331 |d|^2 = +0.0037 f = +0.0014\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0235 dy = +0.0453 dz = -0.0331 |d|^2 = +0.0037 f = +0.0014\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 69.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.999483394098 eV lamdba = +77.50 nm = +23.1699 = +2.1930 = -9.3634\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9040 dy = +0.8756 dz = -0.5764 |d|^2 = +1.9162 f = +0.7511\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.9040 dy = -0.8756 dz = +0.5764 |d|^2 = +1.9162 f = +0.7511\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 59.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 10 Omega = +16.031470675674 eV lamdba = +77.35 nm = +23.2242 = +2.2784 = -9.4711\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4228 dy = -1.0702 dz = -0.8490 |d|^2 = +2.0448 f = +0.8031\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:11 BSE calculation took 0.017997556 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:11 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-23 5:31:8 BSE calculation took 0.01811569 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:8 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Evaluating interaction between polarregion 1 and qmregion 0" + "T00 ERR ... 2024-8-23 5:31:8 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Evaluating interaction between polarregion 1 and qmregion 0" ] }, { @@ -5328,8 +5344,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Starting Solving for classical polarization with 1380 degrees of freedom." + "T00 ERR ... 2024-8-23 5:31:9 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:31:9 CG: #iterations: 5, estimated error: 1.8232098115e-05" ] }, { @@ -5337,12 +5354,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:11 CG: #iterations: 5, estimated error: 1.82320981152e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0007586913405\r\n", "T00 ERR ... Total energy [hrt]= 0.001668956795\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Writing checkpoint to checkpoint_iter_4.hdf5" + "T00 ERR ... 2024-8-23 5:31:9 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Writing checkpoint to checkpoint_iter_4.hdf5" ] }, { @@ -5350,28 +5366,28 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=0.0001281011348 RMS Dmat=0.006202998419 MaxDmat=0.03552164256\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Region:polarregion 1 is not converged deltaE=6.721389319e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:12 --Total Energy all regions -39.72084001\r\n", - "T00 ERR ... 2024-8-16 5:16:12 --Inter Region SCF Iteration 5 of 50\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=0.0001281011347 RMS Dmat=0.006202998419 MaxDmat=0.03552164256\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Region:polarregion 1 is not converged deltaE=6.721389319e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:9 --Total Energy all regions -39.72084001\r\n", + "T00 ERR ... 2024-8-23 5:31:9 --Inter Region SCF Iteration 5 of 50\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:9 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -5381,10 +5397,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:16:12 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:12 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-16 5:16:12 1350 External sites\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:31:9 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:9 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-23 5:31:9 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0087 +0.0007 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0091 +0.0023 +0.0000\r\n", @@ -5444,19 +5460,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:31:9 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Calculating atom density for C" ] }, { @@ -5464,7 +5473,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Calculating atom density for H" + "T00 ERR ... 2024-8-23 5:31:10 Calculating atom density for H" ] }, { @@ -5472,10 +5481,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:12 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:31:10 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:12 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:31:10 Iteration 1 of 100" ] }, { @@ -5483,11 +5492,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.1457508062\r\n", - "T00 ERR ... 2024-8-16 5:16:13 DIIs error 0.219656634866\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.1457508062\r\n", + "T00 ERR ... 2024-8-23 5:31:10 DIIs error 0.219656634866\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:31:10 Iteration 2 of 100" ] }, { @@ -5495,11 +5504,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.1816692356\r\n", - "T00 ERR ... 2024-8-16 5:16:13 DIIs error 0.128764122054\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Delta Etot -0.0359184293979\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.1816692356\r\n", + "T00 ERR ... 2024-8-23 5:31:10 DIIs error 0.128764122054\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Delta Etot -0.0359184293979\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:31:10 Iteration 3 of 100" ] }, { @@ -5507,11 +5516,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.1981434648\r\n", - "T00 ERR ... 2024-8-16 5:16:13 DIIs error 0.0793380500478\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Delta Etot -0.016474229221\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.1981434648\r\n", + "T00 ERR ... 2024-8-23 5:31:10 DIIs error 0.0793380500478\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Delta Etot -0.016474229221\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:31:10 Iteration 4 of 100" ] }, { @@ -5519,11 +5528,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.2288041953\r\n", - "T00 ERR ... 2024-8-16 5:16:13 DIIs error 0.0296202360613\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Delta Etot -0.0306607304651\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.2288041953\r\n", + "T00 ERR ... 2024-8-23 5:31:10 DIIs error 0.0296202360613\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Delta Etot -0.0306607304651\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:31:10 Iteration 5 of 100" ] }, { @@ -5531,11 +5540,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.2286963076\r\n", - "T00 ERR ... 2024-8-16 5:16:13 DIIs error 0.0312002643586\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Delta Etot 0.000107887676023\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.2286963076\r\n", + "T00 ERR ... 2024-8-23 5:31:10 DIIs error 0.0312002643586\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Delta Etot 0.000107887676045\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:31:10 Iteration 6 of 100" ] }, { @@ -5543,11 +5552,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.2310476427\r\n", - "T00 ERR ... 2024-8-16 5:16:13 DIIs error 0.000318973655877\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Delta Etot -0.00235133507852\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.2310476427\r\n", + "T00 ERR ... 2024-8-23 5:31:10 DIIs error 0.000318973655893\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Delta Etot -0.00235133507852\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:31:10 Iteration 7 of 100" ] }, { @@ -5555,11 +5564,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.2310478976\r\n", - "T00 ERR ... 2024-8-16 5:16:13 DIIs error 2.04716167271e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Delta Etot -2.54919726217e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.2310478976\r\n", + "T00 ERR ... 2024-8-23 5:31:10 DIIs error 2.04716167448e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Delta Etot -2.54919825693e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:31:10 Iteration 8 of 100" ] }, { @@ -5567,11 +5576,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.2310478978\r\n", - "T00 ERR ... 2024-8-16 5:16:13 DIIs error 1.08244856125e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Delta Etot -2.44334330546e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.2310478978\r\n", + "T00 ERR ... 2024-8-23 5:31:10 DIIs error 1.08244856055e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Delta Etot -2.44284592554e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:31:10 Iteration 9 of 100" ] }, { @@ -5579,11 +5588,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.2310478982\r\n", - "T00 ERR ... 2024-8-16 5:16:13 DIIs error 3.44413809709e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Delta Etot -3.91004562061e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.2310478982\r\n", + "T00 ERR ... 2024-8-23 5:31:10 DIIs error 3.44413809633e-06\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Delta Etot -3.91011667489e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:31:10 Iteration 10 of 100" ] }, { @@ -5591,11 +5600,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.2310478983\r\n", - "T00 ERR ... 2024-8-16 5:16:13 DIIs error 9.06044460001e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Delta Etot -4.3932857352e-11\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.2310478983\r\n", + "T00 ERR ... 2024-8-23 5:31:10 DIIs error 9.06044456583e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Delta Etot -4.38831193605e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:31:10 Iteration 11 of 100" ] }, { @@ -5603,13 +5612,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.2310478983\r\n", - "T00 ERR ... 2024-8-16 5:16:13 DIIs error 1.36760936923e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Delta Etot -2.97717406283e-12\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Total Energy has converged to -2.97717406e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36760937e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Final Single Point Energy -40.2310478983 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Final Local Exc contribution -5.18429688777 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Final Non Local Ex contribution -1.6392663765 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Total Energy -40.2310478983\r\n", + "T00 ERR ... 2024-8-23 5:31:11 DIIs error 1.36763285491e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Delta Etot -2.99849034491e-12\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Total Energy has converged to -2.99849034e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36763285e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Final Single Point Energy -40.2310478983 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Final Local Exc contribution -5.18429688777 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Final Non Local Ex contribution -1.6392663765 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479575567\r\n", @@ -5629,17 +5638,17 @@ "T00 ERR ... 14 0 +1.0903483338\r\n", "T00 ERR ... 15 0 +1.0921146081\r\n", "T00 ERR ... 16 0 +1.7120980743\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0183319173687\r\n", "\t\t dy=0.0351817247363\r\n", "\t\t dz=-0.014130630526\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:16:13 DFT calculation took 1.816178898 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:13 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:13 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:13 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:11 DFT calculation took 1.816270536 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:11 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:11 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:11 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-16 5:16:13 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:11 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -5654,21 +5663,21 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-23 5:31:11 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:11 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:13 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Calculated Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-8-23 5:31:11 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:11 Calculated Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -5676,7 +5685,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:31:11 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -5684,10 +5693,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-23 5:31:11 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-23 5:31:11 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -5714,8 +5723,8 @@ "T00 ERR ... Level = 14 DFT = +1.0903 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3947 S-X = -0.1268 S-C = -0.1727 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:11 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-23 5:31:11 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550607 DQP = -10.550793 \r\n", "T00 ERR ... Level = 1 PQP = -0.824121 DQP = -0.824562 \r\n", @@ -5734,23 +5743,23 @@ "T00 ERR ... Level = 14 PQP = +1.185652 DQP = +1.191529 \r\n", "T00 ERR ... Level = 15 PQP = +1.187269 DQP = +1.289803 \r\n", "T00 ERR ... Level = 16 PQP = +1.933784 DQP = +1.947615 \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:13 GW calculation took 0.133160961 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:13 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:13 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:13 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:13 1 35 \t 1.42e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:13 2 50 \t 8.62e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:13 3 62 \t 2.82e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:13-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:13- Davidson ran for 0.008044776secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:13-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-23 5:31:11 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:11 GW calculation took 0.139457207 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:11 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:11 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:11 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:11 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:11 1 35 \t 1.42e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:11 2 50 \t 8.62e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:11 3 62 \t 2.82e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:11-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:11- Davidson ran for 0.007287771secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:11-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.593064717768 eV lamdba = +106.96 nm = +22.7976 = -11.2046\r\n", "T00 ERR ... \r\n", @@ -5760,7 +5769,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 4 Omega = +11.875650160853 eV lamdba = +104.42 nm = +22.4582 = -10.5826\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 5 Omega = +13.658721174985 eV lamdba = +90.78 nm = +22.2481 = -8.5894\r\n", + "T00 ERR ... T = 5 Omega = +13.658721174986 eV lamdba = +90.78 nm = +22.2481 = -8.5894\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 6 Omega = +13.753158477043 eV lamdba = +90.16 nm = +22.2968 = -8.5437\r\n", "T00 ERR ... \r\n", @@ -5774,27 +5783,27 @@ "T00 ERR ... T = 10 Omega = +14.372864641927 eV lamdba = +86.27 nm = +22.8643 = -8.4915\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 58.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:13 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:13 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:13 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:13 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:13 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:14 3 61 \t 3.37e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:14-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:14- Davidson ran for 0.008014851secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:14-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-23 5:31:11 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:11 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:11 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:11 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:11 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:11 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:11 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:11 3 61 \t 3.37e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:11-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:11- Davidson ran for 0.008015767secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:11-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.839645778677 eV lamdba = +89.60 nm = +21.2209 = +0.9794 = -8.3606\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5288 dy = +0.4144 dz = -0.3387 |d|^2 = +0.5660 f = +0.1919\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5288 dy = -0.4144 dz = +0.3387 |d|^2 = +0.5660 f = +0.1919\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 2 Omega = +13.901164503550 eV lamdba = +89.20 nm = +21.2944 = +1.0310 = -8.4241\r\n", + "T00 ERR ... S = 2 Omega = +13.901164503551 eV lamdba = +89.20 nm = +21.2944 = +1.0310 = -8.4241\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1972 dy = +0.6250 dz = +0.4744 |d|^2 = +0.6546 f = +0.2229\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", @@ -5802,37 +5811,37 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6223 dy = +0.3136 dz = -0.6422 |d|^2 = +0.8979 f = +0.3072\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 4 Omega = +14.551993469602 eV lamdba = +85.21 nm = +22.7184 = +0.3369 = -8.5033\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1689 dy = -0.0678 dz = +0.0409 |d|^2 = +0.0348 f = +0.0124\r\n", + "T00 ERR ... S = 4 Omega = +14.551993469603 eV lamdba = +85.21 nm = +22.7184 = +0.3369 = -8.5033\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1689 dy = +0.0678 dz = -0.0409 |d|^2 = +0.0348 f = +0.0124\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 76.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601240001630 eV lamdba = +84.92 nm = +22.7837 = +0.3209 = -8.5034\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0470 dy = +0.1265 dz = +0.2119 |d|^2 = +0.0631 f = +0.0226\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 60.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 6 Omega = +14.636602211575 eV lamdba = +84.72 nm = +22.8470 = +0.2780 = -8.4884\r\n", + "T00 ERR ... S = 6 Omega = +14.636602211576 eV lamdba = +84.72 nm = +22.8470 = +0.2780 = -8.4884\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1196 dy = -0.0241 dz = +0.0843 |d|^2 = +0.0220 f = +0.0079\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 55.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.990202851424 eV lamdba = +82.72 nm = +22.8539 = +0.7066 = -8.5703\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0544 dy = +0.0860 dz = +0.0619 |d|^2 = +0.0142 f = +0.0052\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0544 dy = -0.0860 dz = -0.0619 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 8 Omega = +15.013857674056 eV lamdba = +82.59 nm = +22.9052 = +0.6681 = -8.5594\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0207 dy = +0.0445 dz = -0.0319 |d|^2 = +0.0034 f = +0.0013\r\n", + "T00 ERR ... S = 8 Omega = +15.013857674057 eV lamdba = +82.59 nm = +22.9052 = +0.6681 = -8.5594\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0207 dy = -0.0445 dz = +0.0319 |d|^2 = +0.0034 f = +0.0013\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 69.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.999217943456 eV lamdba = +77.50 nm = +23.1691 = +2.1906 = -9.3604\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8987 dy = +0.8751 dz = -0.5822 |d|^2 = +1.9125 f = +0.7497\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8987 dy = -0.8751 dz = +0.5822 |d|^2 = +1.9125 f = +0.7497\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 60.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 10 Omega = +16.031660197432 eV lamdba = +77.35 nm = +23.2247 = +2.2789 = -9.4719\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4300 dy = -1.0756 dz = -0.8389 |d|^2 = +2.0455 f = +0.8034\r\n", + "T00 ERR ... S = 10 Omega = +16.031660197433 eV lamdba = +77.35 nm = +23.2247 = +2.2789 = -9.4719\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4300 dy = +1.0756 dz = +0.8389 |d|^2 = +2.0455 f = +0.8034\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:14 BSE calculation took 0.018538494 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:14 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-23 5:31:11 BSE calculation took 0.017885926 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:11 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Evaluating interaction between polarregion 1 and qmregion 0" + "T00 ERR ... 2024-8-23 5:31:11 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Evaluating interaction between polarregion 1 and qmregion 0" ] }, { @@ -5848,9 +5857,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:16:14 CG: #iterations: 4, estimated error: 2.79197056174e-05" + "T00 ERR ... 2024-8-23 5:31:11 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:31:11 CG: #iterations: 4, estimated error: 2.79197056184e-05" ] }, { @@ -5861,8 +5870,8 @@ "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0007888332959\r\n", "T00 ERR ... Total energy [hrt]= 0.00169909875\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Writing checkpoint to checkpoint_iter_5.hdf5" + "T00 ERR ... 2024-8-23 5:31:11 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Writing checkpoint to checkpoint_iter_5.hdf5" ] }, { @@ -5870,28 +5879,28 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.867575388e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:14 --Total Energy all regions -39.72075119\r\n", - "T00 ERR ... 2024-8-16 5:16:14 --Inter Region SCF Iteration 6 of 50\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.867575393e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:11 --Total Energy all regions -39.72075119\r\n", + "T00 ERR ... 2024-8-23 5:31:11 --Inter Region SCF Iteration 6 of 50\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:11 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -5901,10 +5910,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:16:14 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:14 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-16 5:16:14 1350 External sites\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:31:11 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:11 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-23 5:31:11 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0088 +0.0009 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0093 +0.0026 -0.0000\r\n", @@ -5964,12 +5973,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:31:11 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Calculating atom density for C" ] }, { @@ -5977,7 +5986,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:15 Calculating atom density for H" + "T00 ERR ... 2024-8-23 5:31:12 Calculating atom density for H" ] }, { @@ -5985,10 +5994,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:15 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:31:12 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:15 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:31:12 Iteration 1 of 100" ] }, { @@ -5996,11 +6005,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:15 Total Energy -40.1456999885\r\n", - "T00 ERR ... 2024-8-16 5:16:15 DIIs error 0.219656595376\r\n", - "T00 ERR ... 2024-8-16 5:16:15 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:31:12 Total Energy -40.1456999885\r\n", + "T00 ERR ... 2024-8-23 5:31:12 DIIs error 0.219656595376\r\n", + "T00 ERR ... 2024-8-23 5:31:12 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:15 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:31:12 Iteration 2 of 100" ] }, { @@ -6008,11 +6017,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:15 Total Energy -40.1816183995\r\n", - "T00 ERR ... 2024-8-16 5:16:15 DIIs error 0.128764123013\r\n", - "T00 ERR ... 2024-8-16 5:16:15 Delta Etot -0.0359184109961\r\n", + "T00 ERR ... 2024-8-23 5:31:12 Total Energy -40.1816183995\r\n", + "T00 ERR ... 2024-8-23 5:31:12 DIIs error 0.128764123013\r\n", + "T00 ERR ... 2024-8-23 5:31:12 Delta Etot -0.0359184109961\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:15 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:31:12 Iteration 3 of 100" ] }, { @@ -6020,11 +6029,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:15 Total Energy -40.1980926253\r\n", - "T00 ERR ... 2024-8-16 5:16:15 DIIs error 0.0793380568513\r\n", - "T00 ERR ... 2024-8-16 5:16:15 Delta Etot -0.0164742257879\r\n", + "T00 ERR ... 2024-8-23 5:31:12 Total Energy -40.1980926253\r\n", + "T00 ERR ... 2024-8-23 5:31:12 DIIs error 0.0793380568513\r\n", + "T00 ERR ... 2024-8-23 5:31:12 Delta Etot -0.0164742257879\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:15 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:31:12 Iteration 4 of 100" ] }, { @@ -6032,11 +6041,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:15 Total Energy -40.2287533453\r\n", - "T00 ERR ... 2024-8-16 5:16:15 DIIs error 0.0296194045295\r\n", - "T00 ERR ... 2024-8-16 5:16:15 Delta Etot -0.0306607200513\r\n", + "T00 ERR ... 2024-8-23 5:31:12 Total Energy -40.2287533453\r\n", + "T00 ERR ... 2024-8-23 5:31:12 DIIs error 0.0296194045295\r\n", + "T00 ERR ... 2024-8-23 5:31:12 Delta Etot -0.0306607200513\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:15 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:31:12 Iteration 5 of 100" ] }, { @@ -6044,11 +6053,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:15 Total Energy -40.2286454607\r\n", - "T00 ERR ... 2024-8-16 5:16:15 DIIs error 0.031199442009\r\n", - "T00 ERR ... 2024-8-16 5:16:15 Delta Etot 0.000107884684681\r\n", + "T00 ERR ... 2024-8-23 5:31:12 Total Energy -40.2286454607\r\n", + "T00 ERR ... 2024-8-23 5:31:12 DIIs error 0.031199442009\r\n", + "T00 ERR ... 2024-8-23 5:31:12 Delta Etot 0.000107884684702\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:15 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:31:12 Iteration 6 of 100" ] }, { @@ -6056,11 +6065,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:15 Total Energy -40.2309967932\r\n", - "T00 ERR ... 2024-8-16 5:16:15 DIIs error 0.000318959743566\r\n", - "T00 ERR ... 2024-8-16 5:16:15 Delta Etot -0.00235133250542\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Total Energy -40.2309967932\r\n", + "T00 ERR ... 2024-8-23 5:31:13 DIIs error 0.000318959743614\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Delta Etot -0.00235133250542\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:15 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:31:13 Iteration 7 of 100" ] }, { @@ -6068,11 +6077,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:15 Total Energy -40.2309970481\r\n", - "T00 ERR ... 2024-8-16 5:16:15 DIIs error 2.0449563285e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:15 Delta Etot -2.54907206454e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Total Energy -40.2309970481\r\n", + "T00 ERR ... 2024-8-23 5:31:13 DIIs error 2.04495632606e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Delta Etot -2.54907234876e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:15 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:31:13 Iteration 8 of 100" ] }, { @@ -6080,11 +6089,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Total Energy -40.2309970483\r\n", - "T00 ERR ... 2024-8-16 5:16:16 DIIs error 1.08223442312e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Delta Etot -2.43453257553e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Total Energy -40.2309970483\r\n", + "T00 ERR ... 2024-8-23 5:31:13 DIIs error 1.08223441937e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Delta Etot -2.43502995545e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:16 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:31:13 Iteration 9 of 100" ] }, { @@ -6092,11 +6101,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Total Energy -40.2309970487\r\n", - "T00 ERR ... 2024-8-16 5:16:16 DIIs error 3.47373808631e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Delta Etot -3.90031118513e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Total Energy -40.2309970487\r\n", + "T00 ERR ... 2024-8-23 5:31:13 DIIs error 3.47373799328e-06\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Delta Etot -3.90031118513e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:16 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:31:13 Iteration 10 of 100" ] }, { @@ -6104,11 +6113,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Total Energy -40.2309970487\r\n", - "T00 ERR ... 2024-8-16 5:16:16 DIIs error 9.07910970537e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Delta Etot -4.46789272246e-11\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Total Energy -40.2309970487\r\n", + "T00 ERR ... 2024-8-23 5:31:13 DIIs error 9.07910925678e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Delta Etot -4.46789272246e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:16 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:31:13 Iteration 11 of 100" ] }, { @@ -6116,13 +6125,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Total Energy -40.2309970488\r\n", - "T00 ERR ... 2024-8-16 5:16:16 DIIs error 1.36526664868e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Delta Etot -2.95585778076e-12\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36526665e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Final Single Point Energy -40.2309970488 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Final Local Exc contribution -5.18429673679 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Final Non Local Ex contribution -1.63926632589 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Total Energy -40.2309970488\r\n", + "T00 ERR ... 2024-8-23 5:31:13 DIIs error 1.36526921239e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Delta Etot -2.8990143619e-12\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Total Energy has converged to -2.89901436e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36526921e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Final Single Point Energy -40.2309970488 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Final Local Exc contribution -5.18429673679 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Final Non Local Ex contribution -1.63926632589 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479524769\r\n", @@ -6142,17 +6151,17 @@ "T00 ERR ... 14 0 +1.0903893072\r\n", "T00 ERR ... 15 0 +1.0921185208\r\n", "T00 ERR ... 16 0 +1.7121036372\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0188937217358\r\n", "\t\t dy=0.035289848783\r\n", "\t\t dz=-0.0142242586416\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:16:16 DFT calculation took 1.809902743 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:16 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:16 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:16 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:13 DFT calculation took 1.817378832 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:13 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:13 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:13 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-16 5:16:16 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:13 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -6167,21 +6176,21 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-16 5:16:16 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-23 5:31:13 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:13 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:16 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:16 Calculated Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-8-23 5:31:13 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:13 Calculated Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -6189,7 +6198,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:31:13 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -6197,10 +6206,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-16 5:16:16 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-23 5:31:13 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-23 5:31:13 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -6227,8 +6236,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-16 5:16:16 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:13 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-23 5:31:13 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550602 DQP = -10.550788 \r\n", "T00 ERR ... Level = 1 PQP = -0.824116 DQP = -0.824559 \r\n", @@ -6247,23 +6256,23 @@ "T00 ERR ... Level = 14 PQP = +1.185687 DQP = +1.191528 \r\n", "T00 ERR ... Level = 15 PQP = +1.187296 DQP = +1.289803 \r\n", "T00 ERR ... Level = 16 PQP = +1.933786 DQP = +1.947617 \r\n", - "T00 ERR ... 2024-8-16 5:16:16 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:16 GW calculation took 0.145819257 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:16 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:16 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:16 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:16 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:16 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:16 2 50 \t 8.61e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:16 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:16-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:16- Davidson ran for 0.00737441secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:16-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-23 5:31:13 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:13 GW calculation took 0.138517052 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:13 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:13 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:13 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:13 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:13 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:13 2 50 \t 8.61e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:13 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:13-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:13- Davidson ran for 0.007251051secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:13-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.591622701922 eV lamdba = +106.97 nm = +22.7934 = -11.2018\r\n", "T00 ERR ... \r\n", @@ -6287,21 +6296,21 @@ "T00 ERR ... T = 10 Omega = +14.373871220743 eV lamdba = +86.27 nm = +22.8652 = -8.4914\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 57.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:16 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:16 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:16 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:16 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:16 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:16 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:16 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:16 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:16-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:16- Davidson ran for 0.008138286secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:16-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-23 5:31:13 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:13 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:13 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:13 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:13 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:13 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:13 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:13 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:13-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:13- Davidson ran for 0.008173533secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:13-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.839021873090 eV lamdba = +89.60 nm = +21.2209 = +0.9784 = -8.3602\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5296 dy = -0.4114 dz = +0.3392 |d|^2 = +0.5647 f = +0.1915\r\n", @@ -6320,18 +6329,18 @@ "T00 ERR ... HOMO-0 -> LUMO+1 : 76.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601199370556 eV lamdba = +84.92 nm = +22.7829 = +0.3222 = -8.5039\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0465 dy = -0.1282 dz = -0.2142 |d|^2 = +0.0645 f = +0.0231\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0465 dy = +0.1282 dz = +0.2142 |d|^2 = +0.0645 f = +0.0231\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 60.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 6 Omega = +14.637094842539 eV lamdba = +84.72 nm = +22.8476 = +0.2779 = -8.4884\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1202 dy = +0.0262 dz = -0.0832 |d|^2 = +0.0221 f = +0.0079\r\n", + "T00 ERR ... S = 6 Omega = +14.637094842540 eV lamdba = +84.72 nm = +22.8476 = +0.2779 = -8.4884\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1202 dy = -0.0262 dz = +0.0832 |d|^2 = +0.0221 f = +0.0079\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 55.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.990522848015 eV lamdba = +82.72 nm = +22.8541 = +0.7066 = -8.5702\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0542 dy = -0.0870 dz = -0.0606 |d|^2 = +0.0142 f = +0.0052\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0542 dy = +0.0870 dz = +0.0606 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.014389990471 eV lamdba = +82.59 nm = +22.9061 = +0.6675 = -8.5592\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0192 dy = -0.0442 dz = +0.0312 |d|^2 = +0.0033 f = +0.0012\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0192 dy = +0.0442 dz = -0.0312 |d|^2 = +0.0033 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.999102976036 eV lamdba = +77.50 nm = +23.1687 = +2.1895 = -9.3590\r\n", @@ -6341,11 +6350,11 @@ "T00 ERR ... S = 10 Omega = +16.031749344903 eV lamdba = +77.35 nm = +23.2249 = +2.2793 = -9.4725\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4357 dy = +1.0789 dz = +0.8320 |d|^2 = +2.0461 f = +0.8037\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:16 BSE calculation took 0.018119694 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:16 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-23 5:31:13 BSE calculation took 0.017944245 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:13 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Evaluating interaction between polarregion 1 and qmregion 0" + "T00 ERR ... 2024-8-23 5:31:13 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Evaluating interaction between polarregion 1 and qmregion 0" ] }, { @@ -6361,9 +6370,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:16:16 CG: #iterations: 3, estimated error: 4.09466171207e-05" + "T00 ERR ... 2024-8-23 5:31:13 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:31:13 CG: #iterations: 3, estimated error: 4.09466171213e-05" ] }, { @@ -6374,8 +6383,8 @@ "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008027741751\r\n", "T00 ERR ... Total energy [hrt]= 0.001713039629\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Writing checkpoint to checkpoint_iter_6.hdf5" + "T00 ERR ... 2024-8-23 5:31:14 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Writing checkpoint to checkpoint_iter_6.hdf5" ] }, { @@ -6384,27 +6393,27 @@ "text": [ "\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=2.792139747e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807227\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Region:polarregion 1 is converged deltaE=1.394087916e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:16 --Total Energy all regions -39.72070933\r\n", - "T00 ERR ... 2024-8-16 5:16:16 --Inter Region SCF Iteration 7 of 50\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Region:polarregion 1 is converged deltaE=1.394087917e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:14 --Total Energy all regions -39.72070933\r\n", + "T00 ERR ... 2024-8-23 5:31:14 --Inter Region SCF Iteration 7 of 50\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:14 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -6414,10 +6423,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:16:16 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:16 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-16 5:16:16 1350 External sites\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:31:14 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:14 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-23 5:31:14 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0089 +0.0010 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0028 -0.0001\r\n", @@ -6477,12 +6486,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:31:14 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Calculating atom density for C" ] }, { @@ -6490,7 +6499,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:17 Calculating atom density for H" + "T00 ERR ... 2024-8-23 5:31:14 Calculating atom density for H" ] }, { @@ -6498,10 +6507,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:17 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:31:15 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:17 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:31:15 Iteration 1 of 100" ] }, { @@ -6509,11 +6518,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:17 Total Energy -40.1456786595\r\n", - "T00 ERR ... 2024-8-16 5:16:17 DIIs error 0.219656579317\r\n", - "T00 ERR ... 2024-8-16 5:16:17 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.1456786595\r\n", + "T00 ERR ... 2024-8-23 5:31:15 DIIs error 0.219656579317\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:17 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:31:15 Iteration 2 of 100" ] }, { @@ -6521,11 +6530,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:17 Total Energy -40.1815970641\r\n", - "T00 ERR ... 2024-8-16 5:16:17 DIIs error 0.128764124506\r\n", - "T00 ERR ... 2024-8-16 5:16:17 Delta Etot -0.0359184046258\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.1815970641\r\n", + "T00 ERR ... 2024-8-23 5:31:15 DIIs error 0.128764124506\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Delta Etot -0.0359184046258\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:17 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:31:15 Iteration 3 of 100" ] }, { @@ -6533,11 +6542,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.1980712894\r\n", - "T00 ERR ... 2024-8-16 5:16:18 DIIs error 0.079338060238\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Delta Etot -0.0164742252933\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.1980712894\r\n", + "T00 ERR ... 2024-8-23 5:31:15 DIIs error 0.079338060238\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Delta Etot -0.0164742252934\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:18 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:31:15 Iteration 4 of 100" ] }, { @@ -6545,11 +6554,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.2287320064\r\n", - "T00 ERR ... 2024-8-16 5:16:18 DIIs error 0.0296189713791\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Delta Etot -0.0306607169967\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.2287320064\r\n", + "T00 ERR ... 2024-8-23 5:31:15 DIIs error 0.0296189713791\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Delta Etot -0.0306607169966\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:18 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:31:15 Iteration 5 of 100" ] }, { @@ -6557,11 +6566,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.2286241232\r\n", - "T00 ERR ... 2024-8-16 5:16:18 DIIs error 0.0311990138352\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Delta Etot 0.00010788317428\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.2286241232\r\n", + "T00 ERR ... 2024-8-23 5:31:15 DIIs error 0.0311990138352\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Delta Etot 0.000107883174316\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:18 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:31:15 Iteration 6 of 100" ] }, { @@ -6569,11 +6578,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.2309754546\r\n", - "T00 ERR ... 2024-8-16 5:16:18 DIIs error 0.000318952654883\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Delta Etot -0.00235133140111\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.2309754546\r\n", + "T00 ERR ... 2024-8-23 5:31:15 DIIs error 0.000318952654921\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Delta Etot -0.00235133140119\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:18 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:31:15 Iteration 7 of 100" ] }, { @@ -6581,11 +6590,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.2309757095\r\n", - "T00 ERR ... 2024-8-16 5:16:18 DIIs error 2.04390221132e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Delta Etot -2.54900712093e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.2309757095\r\n", + "T00 ERR ... 2024-8-23 5:31:15 DIIs error 2.0439022118e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Delta Etot -2.54900683672e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:18 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:31:15 Iteration 8 of 100" ] }, { @@ -6593,11 +6602,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.2309757098\r\n", - "T00 ERR ... 2024-8-16 5:16:18 DIIs error 1.08213101551e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Delta Etot -2.43289832724e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.2309757098\r\n", + "T00 ERR ... 2024-8-23 5:31:15 DIIs error 1.08213101662e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Delta Etot -2.43304043579e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:18 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:31:15 Iteration 9 of 100" ] }, { @@ -6605,11 +6614,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.2309757102\r\n", - "T00 ERR ... 2024-8-16 5:16:18 DIIs error 3.48776075377e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Delta Etot -3.89427157188e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.2309757102\r\n", + "T00 ERR ... 2024-8-23 5:31:15 DIIs error 3.48776077932e-06\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Delta Etot -3.89377419197e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:18 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:31:15 Iteration 10 of 100" ] }, { @@ -6617,11 +6626,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.2309757102\r\n", - "T00 ERR ... 2024-8-16 5:16:18 DIIs error 9.0874671769e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Delta Etot -4.49347226095e-11\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.2309757102\r\n", + "T00 ERR ... 2024-8-23 5:31:15 DIIs error 9.08746726624e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Delta Etot -4.49702497463e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:18 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:31:15 Iteration 11 of 100" ] }, { @@ -6629,13 +6638,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.2309757102\r\n", - "T00 ERR ... 2024-8-16 5:16:18 DIIs error 1.36400366569e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Delta Etot -3.01270119962e-12\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Total Energy has converged to -3.0127012e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36400367e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Final Single Point Energy -40.2309757102 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Final Local Exc contribution -5.18429667271 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Final Non Local Ex contribution -1.63926630408 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.2309757102\r\n", + "T00 ERR ... 2024-8-23 5:31:15 DIIs error 1.36399356739e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Delta Etot -2.98427949019e-12\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Total Energy has converged to -2.98427949e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36399357e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Final Single Point Energy -40.2309757102 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Final Local Exc contribution -5.18429667271 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Final Non Local Ex contribution -1.63926630408 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479503288\r\n", @@ -6655,17 +6664,17 @@ "T00 ERR ... 14 0 +1.0904089753\r\n", "T00 ERR ... 15 0 +1.0921192259\r\n", "T00 ERR ... 16 0 +1.7121060048\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.019166430632\r\n", "\t\t dy=0.0353304094202\r\n", "\t\t dz=-0.014266790291\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:16:18 DFT calculation took 1.814091305 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:18 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:18 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:18 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:15 DFT calculation took 1.833081168 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:15 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:15 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:15 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-16 5:16:18 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:15 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -6680,21 +6689,18 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-16 5:16:18 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-23 5:31:15 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:15 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:18 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:18 Calculated Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-8-23 5:31:15 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Loaded Auxbasis Set aux-def2-svp" ] }, { @@ -6702,18 +6708,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-16 5:16:18 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-23 5:31:15 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:15 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:15 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -6721,6 +6719,10 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-23 5:31:16 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215513 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -6740,8 +6742,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-16 5:16:18 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:16 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-23 5:31:16 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550600 DQP = -10.550785 \r\n", "T00 ERR ... Level = 1 PQP = -0.824114 DQP = -0.824558 \r\n", @@ -6760,25 +6762,32 @@ "T00 ERR ... Level = 14 PQP = +1.185697 DQP = +1.191519 \r\n", "T00 ERR ... Level = 15 PQP = +1.187298 DQP = +1.289809 \r\n", "T00 ERR ... Level = 16 PQP = +1.933787 DQP = +1.947618 \r\n", - "T00 ERR ... 2024-8-16 5:16:18 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:18 GW calculation took 0.133649061 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:18 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:18 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:18 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:18 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:18 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:18 2 50 \t 8.60e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:18 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:18-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:18- Davidson ran for 0.00753531secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:18-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-23 5:31:16 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:16 GW calculation took 0.14046617 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:16 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:16 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:16 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:16 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:16 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:16 2 50 \t 8.60e-04 \t 10.00% converged" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:16 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:16-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:16- Davidson ran for 0.009871661secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:16-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", - "T00 ERR ... T = 1 Omega = +11.590948138085 eV lamdba = +106.98 nm = +22.7914 = -11.2005\r\n", + "T00 ERR ... T = 1 Omega = +11.590948138084 eV lamdba = +106.98 nm = +22.7914 = -11.2005\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 2 Omega = +11.768297558566 eV lamdba = +105.37 nm = +22.9504 = -11.1822\r\n", "T00 ERR ... \r\n", @@ -6800,72 +6809,65 @@ "T00 ERR ... T = 10 Omega = +14.374359431945 eV lamdba = +86.26 nm = +22.8657 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:18 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:18 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:18 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:18 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:18 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:18 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:18 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:18 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:18-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:18- Davidson ran for 0.009527732secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:18-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-23 5:31:16 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:16 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:16 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:16 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:16 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:16 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:16 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:16 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:16-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:16- Davidson ran for 0.008441877secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:16-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838742603869 eV lamdba = +89.60 nm = +21.2209 = +0.9779 = -8.3600\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5300 dy = +0.4100 dz = -0.3395 |d|^2 = +0.5642 f = +0.1913\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.900151419310 eV lamdba = +89.21 nm = +21.2940 = +1.0291 = -8.4230\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1910 dy = +0.6256 dz = +0.4733 |d|^2 = +0.6519 f = +0.2220\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1910 dy = -0.6256 dz = -0.4733 |d|^2 = +0.6519 f = +0.2220\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +13.966090966324 eV lamdba = +88.79 nm = +21.3572 = +1.1855 = -8.5766\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3180 dz = -0.6421 |d|^2 = +0.9008 f = +0.3082\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3180 dz = +0.6421 |d|^2 = +0.9008 f = +0.3082\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551305432774 eV lamdba = +85.22 nm = +22.7166 = +0.3384 = -8.5037\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1701 dy = -0.0698 dz = +0.0436 |d|^2 = +0.0357 f = +0.0127\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 76.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 5 Omega = +14.601181237015 eV lamdba = +84.92 nm = +22.7825 = +0.3228 = -8.5041\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0462 dy = +0.1289 dz = +0.2153 |d|^2 = +0.0651 f = +0.0233\r\n", + "T00 ERR ... S = 5 Omega = +14.601181237014 eV lamdba = +84.92 nm = +22.7825 = +0.3228 = -8.5041\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0462 dy = -0.1289 dz = -0.2153 |d|^2 = +0.0651 f = +0.0233\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 60.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 6 Omega = +14.637336086247 eV lamdba = +84.71 nm = +22.8479 = +0.2778 = -8.4884\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1204 dy = -0.0272 dz = +0.0826 |d|^2 = +0.0221 f = +0.0079\r\n", + "T00 ERR ... S = 6 Omega = +14.637336086246 eV lamdba = +84.71 nm = +22.8479 = +0.2778 = -8.4884\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1204 dy = +0.0272 dz = -0.0826 |d|^2 = +0.0221 f = +0.0079\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 55.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.990679940380 eV lamdba = +82.72 nm = +22.8543 = +0.7066 = -8.5702\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0541 dy = -0.0875 dz = -0.0599 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.014630558861 eV lamdba = +82.59 nm = +22.9065 = +0.6672 = -8.5591\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0184 dy = +0.0440 dz = -0.0307 |d|^2 = +0.0032 f = +0.0012\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0184 dy = -0.0440 dz = +0.0307 |d|^2 = +0.0032 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.999045045050 eV lamdba = +77.50 nm = +23.1685 = +2.1889 = -9.3583\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8950 dy = -0.8747 dz = +0.5864 |d|^2 = +1.9100 f = +0.7487\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8950 dy = +0.8747 dz = -0.5864 |d|^2 = +1.9100 f = +0.7487\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 60.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 10 Omega = +16.031795871956 eV lamdba = +77.35 nm = +23.2251 = +2.2796 = -9.4728\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4390 dy = -1.0806 dz = -0.8282 |d|^2 = +2.0464 f = +0.8038\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:18 BSE calculation took 0.019720013 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:18 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-23 5:31:16 BSE calculation took 0.020997376 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:16 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Evaluating interaction between polarregion 1 and qmregion 0" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -6874,9 +6876,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:16:19 CG: #iterations: 3, estimated error: 2.04896588898e-05" + "T00 ERR ... 2024-8-23 5:31:16 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Starting Solving for classical polarization with 1380 degrees of freedom." ] }, { @@ -6884,11 +6885,12 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... 2024-8-23 5:31:16 CG: #iterations: 3, estimated error: 2.04896588895e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008093249469\r\n", "T00 ERR ... Total energy [hrt]= 0.001719590401\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Writing checkpoint to checkpoint_iter_7.hdf5" + "T00 ERR ... 2024-8-23 5:31:16 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Writing checkpoint to checkpoint_iter_7.hdf5" ] }, { @@ -6896,28 +6898,35 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.107559464e-05 RMS Dmat=0.0006341409491 MaxDmat=0.003653548681\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Region:polarregion 1 is converged deltaE=6.550771842e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:19 --Total Energy all regions -39.72069171\r\n", - "T00 ERR ... 2024-8-16 5:16:19 --Inter Region SCF Iteration 8 of 50\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.107559463e-05 RMS Dmat=0.000634140949 MaxDmat=0.003653548681\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Region:polarregion 1 is converged deltaE=6.550771842e-06\r\n", + "T00 ERR ... 2024-8-23 5:31:16 --Total Energy all regions -39.72069171\r\n", + "T00 ERR ... 2024-8-23 5:31:16 --Inter Region SCF Iteration 8 of 50\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:16 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Loaded DFT Basis Set 3-21G with 17 functions" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -6927,10 +6936,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:16:19 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:19 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-16 5:16:19 1350 External sites\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:31:16 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:16 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-23 5:31:16 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0089 +0.0011 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0028 -0.0001\r\n", @@ -6990,12 +6999,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:31:16 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -7003,7 +7010,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Calculating atom density for H" + "T00 ERR ... 2024-8-23 5:31:16 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Calculating atom density for C" ] }, { @@ -7011,10 +7019,18 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:20 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:31:17 Calculating atom density for H" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:17 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:20 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:31:17 Iteration 1 of 100" ] }, { @@ -7022,11 +7038,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.1456674358\r\n", - "T00 ERR ... 2024-8-16 5:16:20 DIIs error 0.219656572574\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:31:17 Total Energy -40.1456674358\r\n", + "T00 ERR ... 2024-8-23 5:31:17 DIIs error 0.219656572574\r\n", + "T00 ERR ... 2024-8-23 5:31:17 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:20 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:31:17 Iteration 2 of 100" ] }, { @@ -7034,11 +7050,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.1815858382\r\n", - "T00 ERR ... 2024-8-16 5:16:20 DIIs error 0.128764125572\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Delta Etot -0.0359184023832\r\n", + "T00 ERR ... 2024-8-23 5:31:17 Total Energy -40.1815858382\r\n", + "T00 ERR ... 2024-8-23 5:31:17 DIIs error 0.128764125572\r\n", + "T00 ERR ... 2024-8-23 5:31:17 Delta Etot -0.0359184023833\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:20 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:31:17 Iteration 3 of 100" ] }, { @@ -7046,11 +7062,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.1980600637\r\n", - "T00 ERR ... 2024-8-16 5:16:20 DIIs error 0.0793380619141\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Delta Etot -0.0164742254361\r\n", + "T00 ERR ... 2024-8-23 5:31:17 Total Energy -40.1980600637\r\n", + "T00 ERR ... 2024-8-23 5:31:17 DIIs error 0.0793380619141\r\n", + "T00 ERR ... 2024-8-23 5:31:17 Delta Etot -0.0164742254361\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:20 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:31:17 Iteration 4 of 100" ] }, { @@ -7058,11 +7074,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.2287207798\r\n", - "T00 ERR ... 2024-8-16 5:16:20 DIIs error 0.0296187555716\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Delta Etot -0.0306607161757\r\n", + "T00 ERR ... 2024-8-23 5:31:17 Total Energy -40.2287207798\r\n", + "T00 ERR ... 2024-8-23 5:31:17 DIIs error 0.0296187555716\r\n", + "T00 ERR ... 2024-8-23 5:31:17 Delta Etot -0.0306607161758\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:20 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:31:17 Iteration 5 of 100" ] }, { @@ -7070,11 +7086,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.2286128974\r\n", - "T00 ERR ... 2024-8-16 5:16:20 DIIs error 0.0311988005347\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Delta Etot 0.000107882427201\r\n", + "T00 ERR ... 2024-8-23 5:31:17 Total Energy -40.2286128974\r\n", + "T00 ERR ... 2024-8-23 5:31:17 DIIs error 0.0311988005347\r\n", + "T00 ERR ... 2024-8-23 5:31:17 Delta Etot 0.000107882427201\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:20 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:31:17 Iteration 6 of 100" ] }, { @@ -7082,11 +7098,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.2309642283\r\n", - "T00 ERR ... 2024-8-16 5:16:20 DIIs error 0.00031894914\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Delta Etot -0.00235133091565\r\n", + "T00 ERR ... 2024-8-23 5:31:17 Total Energy -40.2309642283\r\n", + "T00 ERR ... 2024-8-23 5:31:17 DIIs error 0.000318949140008\r\n", + "T00 ERR ... 2024-8-23 5:31:17 Delta Etot -0.00235133091564\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:20 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:31:17 Iteration 7 of 100" ] }, { @@ -7094,11 +7110,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.2309644832\r\n", - "T00 ERR ... 2024-8-16 5:16:20 DIIs error 2.04339949301e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Delta Etot -2.54897592811e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Total Energy -40.2309644832\r\n", + "T00 ERR ... 2024-8-23 5:31:18 DIIs error 2.04339949378e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Delta Etot -2.54897621232e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:20 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:31:18 Iteration 8 of 100" ] }, { @@ -7106,11 +7122,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.2309644835\r\n", - "T00 ERR ... 2024-8-16 5:16:20 DIIs error 1.08208146562e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Delta Etot -2.43062459049e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Total Energy -40.2309644835\r\n", + "T00 ERR ... 2024-8-23 5:31:18 DIIs error 1.08208146631e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Delta Etot -2.43034037339e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:20 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:31:18 Iteration 9 of 100" ] }, { @@ -7118,11 +7134,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.2309644838\r\n", - "T00 ERR ... 2024-8-16 5:16:20 DIIs error 3.4944197783e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Delta Etot -3.89036358683e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Total Energy -40.2309644838\r\n", + "T00 ERR ... 2024-8-23 5:31:18 DIIs error 3.49441976698e-06\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Delta Etot -3.88993726119e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:20 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:31:18 Iteration 10 of 100" ] }, { @@ -7130,11 +7146,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Total Energy -40.2309644839\r\n", - "T00 ERR ... 2024-8-16 5:16:21 DIIs error 9.091331983e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Delta Etot -4.51905179943e-11\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Total Energy -40.2309644839\r\n", + "T00 ERR ... 2024-8-23 5:31:18 DIIs error 9.09133237221e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Delta Etot -4.52260451311e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:21 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:31:18 Iteration 11 of 100" ] }, { @@ -7142,13 +7158,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Total Energy -40.2309644839\r\n", - "T00 ERR ... 2024-8-16 5:16:21 DIIs error 1.3633596601e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Delta Etot -3.01980662698e-12\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Total Energy has converged to -3.01980663e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36335966e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Final Single Point Energy -40.2309644839 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Final Local Exc contribution -5.18429664439 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Final Non Local Ex contribution -1.63926629433 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Total Energy -40.2309644839\r\n", + "T00 ERR ... 2024-8-23 5:31:18 DIIs error 1.36336727745e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Delta Etot -3.04822833641e-12\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Total Energy has converged to -3.04822834e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36336728e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Final Single Point Energy -40.2309644839 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Final Local Exc contribution -5.18429664439 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Final Non Local Ex contribution -1.63926629433 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479491943\r\n", @@ -7168,17 +7184,24 @@ "T00 ERR ... 14 0 +1.0904185659\r\n", "T00 ERR ... 15 0 +1.0921194594\r\n", "T00 ERR ... 16 0 +1.7121072410\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0192977061247\r\n", "\t\t dy=0.0353471737007\r\n", "\t\t dz=-0.0142862509553\r\n", - "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:16:21 DFT calculation took 1.822618336 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:21 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:21 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:21 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... Writing result to temp.orb" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:18 DFT calculation took 1.836463907 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:18 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:18 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:18 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-16 5:16:21 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:18 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -7193,29 +7216,22 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-16 5:16:21 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-23 5:31:18 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:18 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:21 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:21 Calculated Mmn_beta (3-center-repulsion x orbitals) " - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:31:18 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:18 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:18 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -7223,10 +7239,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-16 5:16:21 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-23 5:31:18 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-23 5:31:18 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -7253,8 +7269,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-16 5:16:21 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:18 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-23 5:31:18 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550599 DQP = -10.550784 \r\n", "T00 ERR ... Level = 1 PQP = -0.824113 DQP = -0.824557 \r\n", @@ -7273,27 +7289,27 @@ "T00 ERR ... Level = 14 PQP = +1.185714 DQP = +1.191516 \r\n", "T00 ERR ... Level = 15 PQP = +1.187298 DQP = +1.289807 \r\n", "T00 ERR ... Level = 16 PQP = +1.933788 DQP = +1.947619 \r\n", - "T00 ERR ... 2024-8-16 5:16:21 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:21 GW calculation took 0.133140232 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:21 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:21 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:21 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:21 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:21 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:21 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:21 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:21-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:21- Davidson ran for 0.007385421secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:21-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-23 5:31:18 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:18 GW calculation took 0.137555687 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:18 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:18 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:18 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:18 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:18 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:18 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:18 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:18-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:18- Davidson ran for 0.007296817secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:18-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", - "T00 ERR ... T = 1 Omega = +11.590627550521 eV lamdba = +106.98 nm = +22.7905 = -11.2000\r\n", + "T00 ERR ... T = 1 Omega = +11.590627550520 eV lamdba = +106.98 nm = +22.7905 = -11.2000\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 2 Omega = +11.768399831501 eV lamdba = +105.37 nm = +22.9506 = -11.1822\r\n", + "T00 ERR ... T = 2 Omega = +11.768399831500 eV lamdba = +105.37 nm = +22.9506 = -11.1822\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 3 Omega = +11.826923914522 eV lamdba = +104.85 nm = +22.4823 = -10.6554\r\n", "T00 ERR ... \r\n", @@ -7305,55 +7321,55 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 7 Omega = +13.943140574725 eV lamdba = +88.93 nm = +22.3951 = -8.4520\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +14.129689426818 eV lamdba = +87.76 nm = +22.7314 = -8.6017\r\n", + "T00 ERR ... T = 8 Omega = +14.129689426817 eV lamdba = +87.76 nm = +22.7314 = -8.6017\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 72.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 9 Omega = +14.226327654070 eV lamdba = +87.16 nm = +22.8418 = -8.6155\r\n", + "T00 ERR ... T = 9 Omega = +14.226327654069 eV lamdba = +87.16 nm = +22.8418 = -8.6155\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 10 Omega = +14.374586671073 eV lamdba = +86.26 nm = +22.8659 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:21 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:21 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:21 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:21 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:21 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:21 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:21 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:21 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:21-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:21- Davidson ran for 0.008114542secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:21-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-23 5:31:18 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:18 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:18 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:18 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:18 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:18 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:18 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:18 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:18-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:18- Davidson ran for 0.008072604secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:18-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838611776691 eV lamdba = +89.60 nm = +21.2209 = +0.9777 = -8.3599\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5301 dy = -0.4093 dz = +0.3396 |d|^2 = +0.5639 f = +0.1912\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.899998164264 eV lamdba = +89.21 nm = +21.2940 = +1.0288 = -8.4228\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1901 dy = +0.6257 dz = +0.4731 |d|^2 = +0.6515 f = +0.2219\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1901 dy = -0.6257 dz = -0.4731 |d|^2 = +0.6515 f = +0.2219\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +13.966194038942 eV lamdba = +88.79 nm = +21.3573 = +1.1858 = -8.5769\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3187 dz = -0.6421 |d|^2 = +0.9012 f = +0.3084\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3187 dz = +0.6421 |d|^2 = +0.9012 f = +0.3084\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 4 Omega = +14.551205121971 eV lamdba = +85.22 nm = +22.7164 = +0.3386 = -8.5038\r\n", + "T00 ERR ... S = 4 Omega = +14.551205121970 eV lamdba = +85.22 nm = +22.7164 = +0.3386 = -8.5038\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1703 dy = +0.0701 dz = -0.0440 |d|^2 = +0.0359 f = +0.0128\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601169987715 eV lamdba = +84.92 nm = +22.7823 = +0.3231 = -8.5042\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0460 dy = +0.1293 dz = +0.2158 |d|^2 = +0.0654 f = +0.0234\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0460 dy = -0.1293 dz = -0.2158 |d|^2 = +0.0654 f = +0.0234\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 60.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 6 Omega = +14.637446478204 eV lamdba = +84.71 nm = +22.8480 = +0.2778 = -8.4884\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1206 dy = -0.0277 dz = +0.0823 |d|^2 = +0.0221 f = +0.0079\r\n", + "T00 ERR ... S = 6 Omega = +14.637446478203 eV lamdba = +84.71 nm = +22.8480 = +0.2778 = -8.4884\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1206 dy = +0.0277 dz = -0.0823 |d|^2 = +0.0221 f = +0.0079\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 7 Omega = +14.990749664800 eV lamdba = +82.72 nm = +22.8543 = +0.7066 = -8.5701\r\n", + "T00 ERR ... S = 7 Omega = +14.990749664799 eV lamdba = +82.72 nm = +22.8543 = +0.7066 = -8.5701\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0540 dy = -0.0877 dz = -0.0596 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.014741423125 eV lamdba = +82.59 nm = +22.9067 = +0.6671 = -8.5591\r\n", @@ -7367,11 +7383,12 @@ "T00 ERR ... S = 10 Omega = +16.031813694298 eV lamdba = +77.35 nm = +23.2251 = +2.2797 = -9.4730\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4406 dy = +1.0815 dz = +0.8264 |d|^2 = +2.0466 f = +0.8038\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:21 BSE calculation took 0.018114716 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:21 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-23 5:31:18 BSE calculation took 0.017755499 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:18 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Evaluating interaction between polarregion 1 and qmregion 0" + "T00 ERR ... 2024-8-23 5:31:18 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... Next State is: s1" ] }, { @@ -7379,7 +7396,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Next State is: s1" + "T00 ERR ... 2024-8-23 5:31:18 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:31:18 CG: #iterations: 2, estimated error: 2.73665623687e-05\r\n", + "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", + "T00 ERR ... Total polar energy [hrt]= 0.0008124374894\r\n", + "T00 ERR ... Total energy [hrt]= 0.001722702944\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Writing checkpoint to checkpoint_iter_8.hdf5" ] }, { @@ -7387,14 +7411,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:16:21 CG: #iterations: 2, estimated error: 2.73665623675e-05\r\n", - "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", - "T00 ERR ... Total polar energy [hrt]= 0.0008124374894\r\n", - "T00 ERR ... Total energy [hrt]= 0.001722702944\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Writing checkpoint to checkpoint_iter_8.hdf5" + "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.418497961e-06 RMS Dmat=0.000301043846 MaxDmat=0.001733243491\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Region:polarregion 1 is converged deltaE=3.112542539e-06" ] }, { @@ -7402,28 +7420,26 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.418497996e-06 RMS Dmat=0.000301043846 MaxDmat=0.00173324349\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Region:polarregion 1 is converged deltaE=3.112542538e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:21 --Total Energy all regions -39.72068217\r\n", - "T00 ERR ... 2024-8-16 5:16:21 --Inter Region SCF Iteration 9 of 50\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:18 --Total Energy all regions -39.72068217\r\n", + "T00 ERR ... 2024-8-23 5:31:18 --Inter Region SCF Iteration 9 of 50\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:18 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -7433,10 +7449,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:16:21 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:21 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-16 5:16:21 1350 External sites\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:31:18 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:18 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-23 5:31:18 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001\r\n", @@ -7496,12 +7512,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:31:19 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:19 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-23 5:31:19 Using hybrid functional with alpha=0.25" ] }, { @@ -7509,7 +7522,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:22 Calculating atom density for H" + "T00 ERR ... 2024-8-23 5:31:19 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-23 5:31:19 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:31:19 Calculating atom density for C" ] }, { @@ -7517,10 +7532,18 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:22 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:31:19 Calculating atom density for H" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:19 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:22 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:31:19 Iteration 1 of 100" ] }, { @@ -7528,11 +7551,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:22 Total Energy -40.145662034\r\n", - "T00 ERR ... 2024-8-16 5:16:22 DIIs error 0.219656569436\r\n", - "T00 ERR ... 2024-8-16 5:16:22 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:31:19 Total Energy -40.145662034\r\n", + "T00 ERR ... 2024-8-23 5:31:19 DIIs error 0.219656569436\r\n", + "T00 ERR ... 2024-8-23 5:31:19 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:22 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:31:19 Iteration 2 of 100" ] }, { @@ -7540,11 +7563,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:22 Total Energy -40.1815804354\r\n", - "T00 ERR ... 2024-8-16 5:16:22 DIIs error 0.128764126108\r\n", - "T00 ERR ... 2024-8-16 5:16:22 Delta Etot -0.035918401391\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.1815804354\r\n", + "T00 ERR ... 2024-8-23 5:31:20 DIIs error 0.128764126108\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Delta Etot -0.035918401391\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:22 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:31:20 Iteration 3 of 100" ] }, { @@ -7552,11 +7575,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:22 Total Energy -40.1980546609\r\n", - "T00 ERR ... 2024-8-16 5:16:22 DIIs error 0.0793380627148\r\n", - "T00 ERR ... 2024-8-16 5:16:22 Delta Etot -0.0164742255418\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.1980546609\r\n", + "T00 ERR ... 2024-8-23 5:31:20 DIIs error 0.0793380627148\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Delta Etot -0.0164742255419\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:22 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:31:20 Iteration 4 of 100" ] }, { @@ -7564,11 +7587,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:22 Total Energy -40.2287153768\r\n", - "T00 ERR ... 2024-8-16 5:16:22 DIIs error 0.0296186506909\r\n", - "T00 ERR ... 2024-8-16 5:16:22 Delta Etot -0.0306607158465\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.2287153768\r\n", + "T00 ERR ... 2024-8-23 5:31:20 DIIs error 0.0296186506909\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Delta Etot -0.0306607158465\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:22 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:31:20 Iteration 5 of 100" ] }, { @@ -7576,11 +7599,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Total Energy -40.2286074947\r\n", - "T00 ERR ... 2024-8-16 5:16:23 DIIs error 0.0311986969051\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Delta Etot 0.000107882067432\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.2286074947\r\n", + "T00 ERR ... 2024-8-23 5:31:20 DIIs error 0.0311986969051\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Delta Etot 0.000107882067432\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:23 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:31:20 Iteration 6 of 100" ] }, { @@ -7588,11 +7611,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Total Energy -40.2309588254\r\n", - "T00 ERR ... 2024-8-16 5:16:23 DIIs error 0.00031894744455\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Delta Etot -0.00235133068777\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.2309588254\r\n", + "T00 ERR ... 2024-8-23 5:31:20 DIIs error 0.000318947444416\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Delta Etot -0.00235133068771\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:23 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:31:20 Iteration 7 of 100" ] }, { @@ -7600,11 +7623,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Total Energy -40.2309590803\r\n", - "T00 ERR ... 2024-8-16 5:16:23 DIIs error 2.043158947e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Delta Etot -2.54895873297e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.2309590803\r\n", + "T00 ERR ... 2024-8-23 5:31:20 DIIs error 2.04315894637e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Delta Etot -2.54895901719e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:23 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:31:20 Iteration 8 of 100" ] }, { @@ -7612,11 +7635,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Total Energy -40.2309590805\r\n", - "T00 ERR ... 2024-8-16 5:16:23 DIIs error 1.0820576989e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Delta Etot -2.4311219704e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.2309590805\r\n", + "T00 ERR ... 2024-8-23 5:31:20 DIIs error 1.08205769965e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Delta Etot -2.43090880758e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:23 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:31:20 Iteration 9 of 100" ] }, { @@ -7624,11 +7647,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Total Energy -40.2309590809\r\n", - "T00 ERR ... 2024-8-16 5:16:23 DIIs error 3.4975992682e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Delta Etot -3.88880039282e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.2309590809\r\n", + "T00 ERR ... 2024-8-23 5:31:20 DIIs error 3.49759925953e-06\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Delta Etot -3.88915566418e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:23 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:31:20 Iteration 10 of 100" ] }, { @@ -7636,11 +7659,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Total Energy -40.2309590809\r\n", - "T00 ERR ... 2024-8-16 5:16:23 DIIs error 9.09315441677e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Delta Etot -4.52473614132e-11\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.2309590809\r\n", + "T00 ERR ... 2024-8-23 5:31:20 DIIs error 9.09315479286e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Delta Etot -4.52118342764e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:23 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:31:20 Iteration 11 of 100" ] }, { @@ -7648,13 +7671,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Total Energy -40.230959081\r\n", - "T00 ERR ... 2024-8-16 5:16:23 DIIs error 1.36305692459e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Delta Etot -2.99849034491e-12\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Total Energy has converged to -2.99849034e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36305692e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Final Single Point Energy -40.230959081 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Final Local Exc contribution -5.18429663115 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Final Non Local Ex contribution -1.63926628975 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.230959081\r\n", + "T00 ERR ... 2024-8-23 5:31:20 DIIs error 1.36307442834e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Delta Etot -3.01980662698e-12\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Total Energy has converged to -3.01980663e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36307443e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Final Single Point Energy -40.230959081 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Final Local Exc contribution -5.18429663115 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Final Non Local Ex contribution -1.63926628975 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479486478\r\n", @@ -7674,17 +7697,17 @@ "T00 ERR ... 14 0 +1.0904231683\r\n", "T00 ERR ... 15 0 +1.0921195357\r\n", "T00 ERR ... 16 0 +1.7121078357\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0193606710084\r\n", "\t\t dy=0.0353547140009\r\n", - "\t\t dz=-0.0142953891774\r\n", + "\t\t dz=-0.0142953891773\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:16:23 DFT calculation took 1.819003145 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:23 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:23 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:23 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:20 DFT calculation took 1.835263728 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:20 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:20 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:20 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-16 5:16:23 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:20 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -7699,22 +7722,29 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-16 5:16:23 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-23 5:31:20 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:20 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:23 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:23 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:23 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:31:20 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:20 Calculated Mmn_beta (3-center-repulsion x orbitals) " + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -7722,10 +7752,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-16 5:16:23 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-23 5:31:20 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-23 5:31:20 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -7752,8 +7782,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-16 5:16:23 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:20 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-23 5:31:20 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550598 DQP = -10.550784 \r\n", "T00 ERR ... Level = 1 PQP = -0.824112 DQP = -0.824557 \r\n", @@ -7772,23 +7802,23 @@ "T00 ERR ... Level = 14 PQP = +1.185716 DQP = +1.191519 \r\n", "T00 ERR ... Level = 15 PQP = +1.187304 DQP = +1.289811 \r\n", "T00 ERR ... Level = 16 PQP = +1.933788 DQP = +1.947619 \r\n", - "T00 ERR ... 2024-8-16 5:16:23 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:23 GW calculation took 0.130953422 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:23 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:23 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:23 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:23 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:23 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:23 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:23 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:23-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:23- Davidson ran for 0.007370123secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:23-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-23 5:31:20 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:20 GW calculation took 0.13800425 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:20 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:20 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:20 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:20 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:20 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:20 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:20 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:20-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:20- Davidson ran for 0.007264387secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:20-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.590450210928 eV lamdba = +106.98 nm = +22.7900 = -11.1996\r\n", "T00 ERR ... \r\n", @@ -7812,32 +7842,32 @@ "T00 ERR ... T = 10 Omega = +14.374676546668 eV lamdba = +86.26 nm = +22.8660 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:23 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:23 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:23 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:23 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:23 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:23 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:23 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:23 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:23-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:23- Davidson ran for 0.008136023secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:23-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-23 5:31:20 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:20 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:20 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:20 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:20 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:20 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:20 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:20 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:20-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:20- Davidson ran for 0.008144158secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:20-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838549782372 eV lamdba = +89.60 nm = +21.2209 = +0.9776 = -8.3599\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5302 dy = +0.4089 dz = -0.3397 |d|^2 = +0.5638 f = +0.1911\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 2 Omega = +13.899924493519 eV lamdba = +89.21 nm = +21.2939 = +1.0287 = -8.4227\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1896 dy = -0.6257 dz = -0.4731 |d|^2 = +0.6513 f = +0.2218\r\n", + "T00 ERR ... S = 2 Omega = +13.899924493520 eV lamdba = +89.21 nm = +21.2939 = +1.0287 = -8.4227\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1896 dy = +0.6257 dz = +0.4731 |d|^2 = +0.6513 f = +0.2218\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +13.966211980021 eV lamdba = +88.79 nm = +21.3573 = +1.1860 = -8.5770\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3190 dz = +0.6421 |d|^2 = +0.9014 f = +0.3084\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3190 dz = -0.6421 |d|^2 = +0.9014 f = +0.3084\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551152045788 eV lamdba = +85.22 nm = +22.7162 = +0.3387 = -8.5038\r\n", @@ -7866,11 +7896,18 @@ "T00 ERR ... S = 10 Omega = +16.031811994955 eV lamdba = +77.35 nm = +23.2251 = +2.2797 = -9.4730\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4409 dy = +1.0818 dz = +0.8258 |d|^2 = +2.0466 f = +0.8039\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:23 BSE calculation took 0.018000133 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:23 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-23 5:31:20 BSE calculation took 0.017968831 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:20 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Evaluating interaction between polarregion 1 and qmregion 0" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -7879,14 +7916,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:16:24 CG: #iterations: 1, estimated error: 4.81073266964e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:31:21 CG: #iterations: 1, estimated error: 4.81073266921e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008138909845\r\n", "T00 ERR ... Total energy [hrt]= 0.001724156439\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Writing checkpoint to checkpoint_iter_9.hdf5" + "T00 ERR ... 2024-8-23 5:31:21 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Writing checkpoint to checkpoint_iter_9.hdf5" ] }, { @@ -7894,28 +7931,28 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=3.124694246e-06 RMS Dmat=0.0001436156627 MaxDmat=0.0008267815801\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Region:polarregion 1 is converged deltaE=1.453495101e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:24 --Total Energy all regions -39.7206776\r\n", - "T00 ERR ... 2024-8-16 5:16:24 --Inter Region SCF Iteration 10 of 50\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=3.124694288e-06 RMS Dmat=0.0001436156627 MaxDmat=0.0008267815801\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Region:polarregion 1 is converged deltaE=1.453495101e-06\r\n", + "T00 ERR ... 2024-8-23 5:31:21 --Total Energy all regions -39.7206776\r\n", + "T00 ERR ... 2024-8-23 5:31:21 --Inter Region SCF Iteration 10 of 50\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:21 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -7925,10 +7962,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:16:24 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:24 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-16 5:16:24 1350 External sites\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:31:21 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:21 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-23 5:31:21 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001\r\n", @@ -7988,9 +8025,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-8-23 5:31:21 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Calculating atom density for C" ] }, { @@ -7998,9 +8038,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:31:22 Calculating atom density for H" ] }, { @@ -8008,18 +8046,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Calculating atom density for H" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:25 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:31:22 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:25 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:31:22 Iteration 1 of 100" ] }, { @@ -8027,11 +8057,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.1456604338\r\n", - "T00 ERR ... 2024-8-16 5:16:25 DIIs error 0.219656568785\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:31:22 Total Energy -40.1456604338\r\n", + "T00 ERR ... 2024-8-23 5:31:22 DIIs error 0.219656568785\r\n", + "T00 ERR ... 2024-8-23 5:31:22 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:25 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:31:22 Iteration 2 of 100" ] }, { @@ -8039,11 +8069,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.1815788354\r\n", - "T00 ERR ... 2024-8-16 5:16:25 DIIs error 0.128764126716\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Delta Etot -0.035918401647\r\n", + "T00 ERR ... 2024-8-23 5:31:22 Total Energy -40.1815788354\r\n", + "T00 ERR ... 2024-8-23 5:31:22 DIIs error 0.128764126716\r\n", + "T00 ERR ... 2024-8-23 5:31:22 Delta Etot -0.035918401647\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:25 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:31:22 Iteration 3 of 100" ] }, { @@ -8051,11 +8081,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.1980530614\r\n", - "T00 ERR ... 2024-8-16 5:16:25 DIIs error 0.0793380631784\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Delta Etot -0.0164742259409\r\n", + "T00 ERR ... 2024-8-23 5:31:22 Total Energy -40.1980530614\r\n", + "T00 ERR ... 2024-8-23 5:31:22 DIIs error 0.0793380631784\r\n", + "T00 ERR ... 2024-8-23 5:31:22 Delta Etot -0.016474225941\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:25 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:31:22 Iteration 4 of 100" ] }, { @@ -8063,11 +8093,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.2287137776\r\n", - "T00 ERR ... 2024-8-16 5:16:25 DIIs error 0.0296185989468\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Delta Etot -0.0306607162725\r\n", + "T00 ERR ... 2024-8-23 5:31:22 Total Energy -40.2287137776\r\n", + "T00 ERR ... 2024-8-23 5:31:22 DIIs error 0.0296185989468\r\n", + "T00 ERR ... 2024-8-23 5:31:22 Delta Etot -0.0306607162725\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:25 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:31:22 Iteration 5 of 100" ] }, { @@ -8075,11 +8105,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.2286058958\r\n", - "T00 ERR ... 2024-8-16 5:16:25 DIIs error 0.0311986456688\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Delta Etot 0.000107881870235\r\n", + "T00 ERR ... 2024-8-23 5:31:22 Total Energy -40.2286058958\r\n", + "T00 ERR ... 2024-8-23 5:31:22 DIIs error 0.0311986456688\r\n", + "T00 ERR ... 2024-8-23 5:31:22 Delta Etot 0.000107881870214\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:25 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:31:22 Iteration 6 of 100" ] }, { @@ -8087,11 +8117,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.2309572264\r\n", - "T00 ERR ... 2024-8-16 5:16:25 DIIs error 0.000318946537685\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Delta Etot -0.00235133061727\r\n", + "T00 ERR ... 2024-8-23 5:31:22 Total Energy -40.2309572264\r\n", + "T00 ERR ... 2024-8-23 5:31:22 DIIs error 0.000318946537712\r\n", + "T00 ERR ... 2024-8-23 5:31:22 Delta Etot -0.00235133061724\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:25 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:31:22 Iteration 7 of 100" ] }, { @@ -8099,11 +8129,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.2309574813\r\n", - "T00 ERR ... 2024-8-16 5:16:25 DIIs error 2.04304566864e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Delta Etot -2.54895077489e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:22 Total Energy -40.2309574813\r\n", + "T00 ERR ... 2024-8-23 5:31:22 DIIs error 2.04304566812e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:22 Delta Etot -2.54895105911e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:25 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:31:22 Iteration 8 of 100" ] }, { @@ -8111,11 +8141,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.2309574815\r\n", - "T00 ERR ... 2024-8-16 5:16:25 DIIs error 1.08204648222e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Delta Etot -2.42991404775e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:22 Total Energy -40.2309574815\r\n", + "T00 ERR ... 2024-8-23 5:31:22 DIIs error 1.08204648312e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:22 Delta Etot -2.42941666784e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:25 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:31:22 Iteration 9 of 100" ] }, { @@ -8123,11 +8153,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.2309574819\r\n", - "T00 ERR ... 2024-8-16 5:16:25 DIIs error 3.49909565171e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Delta Etot -3.88929777273e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Total Energy -40.2309574819\r\n", + "T00 ERR ... 2024-8-23 5:31:23 DIIs error 3.49909568455e-06\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Delta Etot -3.88951093555e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:25 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:31:23 Iteration 10 of 100" ] }, { @@ -8135,11 +8165,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.230957482\r\n", - "T00 ERR ... 2024-8-16 5:16:25 DIIs error 9.09400778038e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Delta Etot -4.528288855e-11\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Total Energy -40.230957482\r\n", + "T00 ERR ... 2024-8-23 5:31:23 DIIs error 9.0940079009e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Delta Etot -4.52189397038e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:25 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:31:23 Iteration 11 of 100" ] }, { @@ -8147,13 +8177,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.230957482\r\n", - "T00 ERR ... 2024-8-16 5:16:25 DIIs error 1.36293865193e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Delta Etot -3.06954461848e-12\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Total Energy has converged to -3.06954462e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36293865e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Final Single Point Energy -40.230957482 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Final Local Exc contribution -5.18429662622 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Final Non Local Ex contribution -1.63926628795 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Total Energy -40.230957482\r\n", + "T00 ERR ... 2024-8-23 5:31:23 DIIs error 1.36293586366e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Delta Etot -3.09796632791e-12\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Total Energy has converged to -3.09796633e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36293586e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Final Single Point Energy -40.230957482 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Final Local Exc contribution -5.18429662622 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Final Non Local Ex contribution -1.63926628795 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479484809\r\n", @@ -8173,24 +8203,17 @@ "T00 ERR ... 14 0 +1.0904252837\r\n", "T00 ERR ... 15 0 +1.0921194365\r\n", "T00 ERR ... 16 0 +1.7121080246\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0193908901714\r\n", "\t\t dy=0.0353579235205\r\n", "\t\t dz=-0.0142991897414\r\n", - "T00 ERR ... Writing result to temp.orb" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:25 DFT calculation took 1.823802391 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:25 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:25 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:25 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... Writing result to temp.orb\r\n", + "T00 ERR ... 2024-8-23 5:31:23 DFT calculation took 1.817987915 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:23 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:23 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:23 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-16 5:16:25 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:23 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -8205,22 +8228,21 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-16 5:16:25 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-23 5:31:23 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:23 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:25 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:25 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:25 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:31:23 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:23 Calculated Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -8228,10 +8250,18 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-16 5:16:26 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-23 5:31:23 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-23 5:31:23 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -8258,8 +8288,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-16 5:16:26 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:23 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-23 5:31:23 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550598 DQP = -10.550784 \r\n", "T00 ERR ... Level = 1 PQP = -0.824112 DQP = -0.824557 \r\n", @@ -8278,23 +8308,23 @@ "T00 ERR ... Level = 14 PQP = +1.185717 DQP = +1.191519 \r\n", "T00 ERR ... Level = 15 PQP = +1.187307 DQP = +1.289811 \r\n", "T00 ERR ... Level = 16 PQP = +1.933788 DQP = +1.947619 \r\n", - "T00 ERR ... 2024-8-16 5:16:26 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:26 GW calculation took 0.134540811 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:26 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:26 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:26 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:26 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:26 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:26 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:26 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:26-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:26- Davidson ran for 0.007421519secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:26-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-23 5:31:23 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:23 GW calculation took 0.14213278 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:23 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:23 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:23 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:23 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:23 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:23 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:23 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:23-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:23- Davidson ran for 0.007307498secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:23-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.590378251002 eV lamdba = +106.99 nm = +22.7898 = -11.1995\r\n", "T00 ERR ... \r\n", @@ -8302,7 +8332,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 3 Omega = +11.827147917115 eV lamdba = +104.84 nm = +22.4836 = -10.6565\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 4 Omega = +11.875176908406 eV lamdba = +104.42 nm = +22.4497 = -10.5745\r\n", + "T00 ERR ... T = 4 Omega = +11.875176908407 eV lamdba = +104.42 nm = +22.4497 = -10.5745\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 5 Omega = +13.656602547567 eV lamdba = +90.80 nm = +22.2469 = -8.5903\r\n", "T00 ERR ... \r\n", @@ -8318,21 +8348,21 @@ "T00 ERR ... T = 10 Omega = +14.374727953325 eV lamdba = +86.26 nm = +22.8660 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:26 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:26 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:26 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:26 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:26 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:26 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:26 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:26 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:26-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:26- Davidson ran for 0.008130693secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:26-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-23 5:31:23 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:23 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:23 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:23 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:23 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:23 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:23 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:23 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:23-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:23- Davidson ran for 0.0081774secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:23-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838520845897 eV lamdba = +89.60 nm = +21.2209 = +0.9775 = -8.3599\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5303 dy = +0.4088 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n", @@ -8359,10 +8389,10 @@ "T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.990787877179 eV lamdba = +82.72 nm = +22.8544 = +0.7066 = -8.5701\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.014795400448 eV lamdba = +82.59 nm = +22.9068 = +0.6670 = -8.5591\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0178 dy = +0.0439 dz = -0.0304 |d|^2 = +0.0032 f = +0.0012\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0178 dy = -0.0439 dz = +0.0304 |d|^2 = +0.0032 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.998976143327 eV lamdba = +77.50 nm = +23.1683 = +2.1885 = -9.3578\r\n", @@ -8372,11 +8402,18 @@ "T00 ERR ... S = 10 Omega = +16.031815738035 eV lamdba = +77.35 nm = +23.2251 = +2.2797 = -9.4730\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4413 dy = +1.0820 dz = +0.8254 |d|^2 = +2.0467 f = +0.8039\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:26 BSE calculation took 0.018104689 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:26 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-23 5:31:23 BSE calculation took 0.018063629 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:23 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Evaluating interaction between polarregion 1 and qmregion 0" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -8385,14 +8422,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:16:26 CG: #iterations: 1, estimated error: 2.3510193397e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:31:23 CG: #iterations: 1, estimated error: 2.35101934207e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008146013497\r\n", "T00 ERR ... Total energy [hrt]= 0.001724866804\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Writing checkpoint to checkpoint_iter_10.hdf5" + "T00 ERR ... 2024-8-23 5:31:23 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Writing checkpoint to checkpoint_iter_10.hdf5" ] }, { @@ -8400,35 +8437,28 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.355845261e-07 RMS Dmat=6.754438189e-05 MaxDmat=0.000388275171\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Region:polarregion 1 is converged deltaE=7.10365135e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:26 --Total Energy all regions -39.72067635\r\n", - "T00 ERR ... 2024-8-16 5:16:26 --Inter Region SCF Iteration 11 of 50\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.355845261e-07 RMS Dmat=6.754438197e-05 MaxDmat=0.0003882751716\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Region:polarregion 1 is converged deltaE=7.103651356e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:23 --Total Energy all regions -39.72067635\r\n", + "T00 ERR ... 2024-8-23 5:31:23 --Inter Region SCF Iteration 11 of 50\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:23 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Loaded DFT Basis Set 3-21G with 17 functions" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -8438,10 +8468,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:16:26 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:26 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-16 5:16:26 1350 External sites\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:31:23 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:23 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-23 5:31:23 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001\r\n", @@ -8501,9 +8531,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-8-23 5:31:23 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Calculating atom density for C" ] }, { @@ -8511,9 +8544,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:31:24 Calculating atom density for H" ] }, { @@ -8521,18 +8552,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:27 Calculating atom density for H" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:27 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:31:24 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:27 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:31:24 Iteration 1 of 100" ] }, { @@ -8540,11 +8563,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:27 Total Energy -40.1456588366\r\n", - "T00 ERR ... 2024-8-16 5:16:27 DIIs error 0.219656567759\r\n", - "T00 ERR ... 2024-8-16 5:16:27 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:31:24 Total Energy -40.1456588366\r\n", + "T00 ERR ... 2024-8-23 5:31:24 DIIs error 0.219656567759\r\n", + "T00 ERR ... 2024-8-23 5:31:24 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:27 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:31:24 Iteration 2 of 100" ] }, { @@ -8552,11 +8575,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:27 Total Energy -40.1815772378\r\n", - "T00 ERR ... 2024-8-16 5:16:27 DIIs error 0.1287641267\r\n", - "T00 ERR ... 2024-8-16 5:16:27 Delta Etot -0.0359184011559\r\n", + "T00 ERR ... 2024-8-23 5:31:24 Total Energy -40.1815772378\r\n", + "T00 ERR ... 2024-8-23 5:31:24 DIIs error 0.1287641267\r\n", + "T00 ERR ... 2024-8-23 5:31:24 Delta Etot -0.0359184011559\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:27 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:31:24 Iteration 3 of 100" ] }, { @@ -8564,11 +8587,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:27 Total Energy -40.1980514636\r\n", - "T00 ERR ... 2024-8-16 5:16:27 DIIs error 0.0793380633235\r\n", - "T00 ERR ... 2024-8-16 5:16:27 Delta Etot -0.0164742258369\r\n", + "T00 ERR ... 2024-8-23 5:31:24 Total Energy -40.1980514636\r\n", + "T00 ERR ... 2024-8-23 5:31:24 DIIs error 0.0793380633235\r\n", + "T00 ERR ... 2024-8-23 5:31:24 Delta Etot -0.0164742258369\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:27 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:31:24 Iteration 4 of 100" ] }, { @@ -8576,11 +8599,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:27 Total Energy -40.2287121796\r\n", - "T00 ERR ... 2024-8-16 5:16:27 DIIs error 0.0296185737691\r\n", - "T00 ERR ... 2024-8-16 5:16:27 Delta Etot -0.0306607159856\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Total Energy -40.2287121796\r\n", + "T00 ERR ... 2024-8-23 5:31:25 DIIs error 0.0296185737691\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Delta Etot -0.0306607159857\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:27 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:31:25 Iteration 5 of 100" ] }, { @@ -8588,11 +8611,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:27 Total Energy -40.2286042978\r\n", - "T00 ERR ... 2024-8-16 5:16:27 DIIs error 0.0311986208618\r\n", - "T00 ERR ... 2024-8-16 5:16:27 Delta Etot 0.000107881798904\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Total Energy -40.2286042978\r\n", + "T00 ERR ... 2024-8-23 5:31:25 DIIs error 0.0311986208618\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Delta Etot 0.00010788179889\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:27 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:31:25 Iteration 6 of 100" ] }, { @@ -8600,11 +8623,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:27 Total Energy -40.2309556284\r\n", - "T00 ERR ... 2024-8-16 5:16:27 DIIs error 0.000318946182071\r\n", - "T00 ERR ... 2024-8-16 5:16:27 Delta Etot -0.00235133055176\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Total Energy -40.2309556284\r\n", + "T00 ERR ... 2024-8-23 5:31:25 DIIs error 0.00031894618211\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Delta Etot -0.00235133055175\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:27 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:31:25 Iteration 7 of 100" ] }, { @@ -8612,11 +8635,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Total Energy -40.2309558832\r\n", - "T00 ERR ... 2024-8-16 5:16:28 DIIs error 2.04299058522e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Delta Etot -2.5489475064e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Total Energy -40.2309558832\r\n", + "T00 ERR ... 2024-8-23 5:31:25 DIIs error 2.0429905848e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Delta Etot -2.54894764851e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:28 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:31:25 Iteration 8 of 100" ] }, { @@ -8624,11 +8647,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Total Energy -40.2309558835\r\n", - "T00 ERR ... 2024-8-16 5:16:28 DIIs error 1.08204104567e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Delta Etot -2.42955877638e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Total Energy -40.2309558835\r\n", + "T00 ERR ... 2024-8-23 5:31:25 DIIs error 1.08204104251e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Delta Etot -2.42955877638e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:28 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:31:25 Iteration 9 of 100" ] }, { @@ -8636,11 +8659,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Total Energy -40.2309558839\r\n", - "T00 ERR ... 2024-8-16 5:16:28 DIIs error 3.49982300311e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Delta Etot -3.88880039282e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Total Energy -40.2309558839\r\n", + "T00 ERR ... 2024-8-23 5:31:25 DIIs error 3.49982294752e-06\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Delta Etot -3.88844512145e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:28 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:31:25 Iteration 10 of 100" ] }, { @@ -8648,11 +8671,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Total Energy -40.2309558839\r\n", - "T00 ERR ... 2024-8-16 5:16:28 DIIs error 9.09442028394e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Delta Etot -4.53397319689e-11\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Total Energy -40.2309558839\r\n", + "T00 ERR ... 2024-8-23 5:31:25 DIIs error 9.09442044534e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Delta Etot -4.53681536783e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:28 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:31:25 Iteration 11 of 100" ] }, { @@ -8660,13 +8683,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Total Energy -40.2309558839\r\n", - "T00 ERR ... 2024-8-16 5:16:28 DIIs error 1.36280447024e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Delta Etot -2.93454149869e-12\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Total Energy has converged to -2.9345415e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36280447e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Final Single Point Energy -40.2309558839 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Final Local Exc contribution -5.18429662278 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Final Non Local Ex contribution -1.6392662868 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Total Energy -40.2309558839\r\n", + "T00 ERR ... 2024-8-23 5:31:25 DIIs error 1.36281832684e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Delta Etot -2.95585778076e-12\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36281833e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Final Single Point Energy -40.2309558839 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Final Local Exc contribution -5.18429662278 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Final Non Local Ex contribution -1.6392662868 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479483211\r\n", @@ -8686,17 +8709,17 @@ "T00 ERR ... 14 0 +1.0904263813\r\n", "T00 ERR ... 15 0 +1.0921194728\r\n", "T00 ERR ... 16 0 +1.7121081955\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0194054623401\r\n", "\t\t dy=0.035359538859\r\n", "\t\t dz=-0.0143011207828\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:16:28 DFT calculation took 1.822805958 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:28 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:28 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:28 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:25 DFT calculation took 1.831231368 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:25 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:25 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:25 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-16 5:16:28 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:25 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -8711,15 +8734,29 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-16 5:16:28 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-23 5:31:25 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:25 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:28 DFT data was created by xtp" + "T00 ERR ... 2024-8-23 5:31:25 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:25 Calculated Mmn_beta (3-center-repulsion x orbitals) " + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -8727,13 +8764,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:28 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:28 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:31:25 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-23 5:31:25 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -8741,10 +8775,6 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-16 5:16:28 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215514 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -8764,8 +8794,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-16 5:16:28 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:25 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-23 5:31:25 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550598 DQP = -10.550783 \r\n", "T00 ERR ... Level = 1 PQP = -0.824112 DQP = -0.824556 \r\n", @@ -8784,40 +8814,33 @@ "T00 ERR ... Level = 14 PQP = +1.185717 DQP = +1.191513 \r\n", "T00 ERR ... Level = 15 PQP = +1.187297 DQP = +1.289810 \r\n", "T00 ERR ... Level = 16 PQP = +1.933788 DQP = +1.947619 \r\n", - "T00 ERR ... 2024-8-16 5:16:28 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:28 GW calculation took 0.131071092 seconds." - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:28 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:28 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:28 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:28 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:28 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:28 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:28 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:28-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:28- Davidson ran for 0.009905829secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:28-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-23 5:31:25 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:25 GW calculation took 0.138119625 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:25 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:25 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:25 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:25 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:25 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:25 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:25 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:25-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:25- Davidson ran for 0.007315383secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:25-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.590344971898 eV lamdba = +106.99 nm = +22.7897 = -11.1994\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 2 Omega = +11.768470634381 eV lamdba = +105.37 nm = +22.9508 = -11.1824\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 3 Omega = +11.827182819547 eV lamdba = +104.84 nm = +22.4838 = -10.6567\r\n", + "T00 ERR ... T = 3 Omega = +11.827182819546 eV lamdba = +104.84 nm = +22.4838 = -10.6567\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 4 Omega = +11.875166718334 eV lamdba = +104.42 nm = +22.4496 = -10.5744\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 5 Omega = +13.656575507219 eV lamdba = +90.80 nm = +22.2469 = -8.5903\r\n", + "T00 ERR ... T = 5 Omega = +13.656575507218 eV lamdba = +90.80 nm = +22.2469 = -8.5903\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 6 Omega = +13.750177897104 eV lamdba = +90.18 nm = +22.2952 = -8.5451\r\n", "T00 ERR ... \r\n", @@ -8826,70 +8849,77 @@ "T00 ERR ... T = 8 Omega = +14.129606648007 eV lamdba = +87.76 nm = +22.7313 = -8.6017\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 72.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 9 Omega = +14.226405980500 eV lamdba = +87.16 nm = +22.8418 = -8.6154\r\n", + "T00 ERR ... T = 9 Omega = +14.226405980499 eV lamdba = +87.16 nm = +22.8418 = -8.6154\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 10 Omega = +14.374752757973 eV lamdba = +86.26 nm = +22.8660 = -8.4913\r\n", + "T00 ERR ... T = 10 Omega = +14.374752757972 eV lamdba = +86.26 nm = +22.8660 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:28 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:28 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:28 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:28 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:28 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:28 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:28 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:28 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:28-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:28- Davidson ran for 0.008202257secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:28-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-23 5:31:25 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:25 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:25 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:25 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:25 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:25 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:25 2 50 \t 9.32e-04 \t 40.00% converged" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:25 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:25-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:25- Davidson ran for 0.008290944secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:25-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838506640191 eV lamdba = +89.61 nm = +21.2209 = +0.9775 = -8.3599\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5303 dy = -0.4087 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5303 dy = +0.4087 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.899873480357 eV lamdba = +89.21 nm = +21.2939 = +1.0286 = -8.4226\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1892 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6512 f = +0.2218\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1892 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6512 f = +0.2218\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 3 Omega = +13.966246528094 eV lamdba = +88.79 nm = +21.3573 = +1.1861 = -8.5771\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3192 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085\r\n", + "T00 ERR ... S = 3 Omega = +13.966246528093 eV lamdba = +88.79 nm = +21.3573 = +1.1861 = -8.5771\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3192 dz = +0.6421 |d|^2 = +0.9016 f = +0.3085\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551119373005 eV lamdba = +85.22 nm = +22.7161 = +0.3388 = -8.5038\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1704 dy = +0.0703 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601149540691 eV lamdba = +84.92 nm = +22.7821 = +0.3233 = -8.5043\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0459 dy = -0.1296 dz = -0.2162 |d|^2 = +0.0657 f = +0.0235\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 60.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 6 Omega = +14.637535725429 eV lamdba = +84.71 nm = +22.8482 = +0.2777 = -8.4883\r\n", + "T00 ERR ... S = 6 Omega = +14.637535725428 eV lamdba = +84.71 nm = +22.8482 = +0.2777 = -8.4883\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1207 dy = +0.0281 dz = -0.0820 |d|^2 = +0.0221 f = +0.0079\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.990795226242 eV lamdba = +82.72 nm = +22.8544 = +0.7066 = -8.5701\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.014806800724 eV lamdba = +82.59 nm = +22.9069 = +0.6670 = -8.5590\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0177 dy = +0.0439 dz = -0.0303 |d|^2 = +0.0032 f = +0.0012\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0177 dy = -0.0439 dz = +0.0303 |d|^2 = +0.0032 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.998973119254 eV lamdba = +77.50 nm = +23.1683 = +2.1885 = -9.3577\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8939 dy = -0.8746 dz = +0.5877 |d|^2 = +1.9093 f = +0.7484\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 60.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 10 Omega = +16.031817507850 eV lamdba = +77.35 nm = +23.2251 = +2.2797 = -9.4731\r\n", + "T00 ERR ... S = 10 Omega = +16.031817507849 eV lamdba = +77.35 nm = +23.2251 = +2.2797 = -9.4731\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4415 dy = +1.0821 dz = +0.8252 |d|^2 = +2.0467 f = +0.8039\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:28 BSE calculation took 0.020687683 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:28 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-23 5:31:25 BSE calculation took 0.018297107 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:25 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -8898,8 +8928,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Starting Solving for classical polarization with 1380 degrees of freedom." + "T00 ERR ... 2024-8-23 5:31:26 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:31:26 CG: #iterations: 1, estimated error: 1.15274917819e-05" ] }, { @@ -8907,12 +8938,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:28 CG: #iterations: 1, estimated error: 1.15274917776e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008149399292\r\n", "T00 ERR ... Total energy [hrt]= 0.001725205383\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Writing checkpoint to checkpoint_iter_11.hdf5" + "T00 ERR ... 2024-8-23 5:31:26 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Writing checkpoint to checkpoint_iter_11.hdf5" ] }, { @@ -8920,35 +8950,28 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.075990653e-06 RMS Dmat=3.268857258e-05 MaxDmat=0.0001881162368\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Region:polarregion 1 is converged deltaE=3.38579557e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:28 --Total Energy all regions -39.72067494\r\n", - "T00 ERR ... 2024-8-16 5:16:28 --Inter Region SCF Iteration 12 of 50\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.075990603e-06 RMS Dmat=3.268857262e-05 MaxDmat=0.000188116237\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Region:polarregion 1 is converged deltaE=3.385795575e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:26 --Total Energy all regions -39.72067494\r\n", + "T00 ERR ... 2024-8-23 5:31:26 --Inter Region SCF Iteration 12 of 50\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:26 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Loaded DFT Basis Set 3-21G with 17 functions" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -8958,10 +8981,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:16:28 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:28 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-16 5:16:28 1350 External sites\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:31:26 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:26 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-23 5:31:26 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001\r\n", @@ -9021,10 +9044,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:29 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:29 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-16 5:16:29 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:29 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:31:26 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Calculating atom density for C" ] }, { @@ -9032,8 +9057,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:29 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:16:29 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:31:27 Calculating atom density for H" ] }, { @@ -9041,18 +9065,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:29 Calculating atom density for H" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:29 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:31:27 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:29 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:31:27 Iteration 1 of 100" ] }, { @@ -9060,11 +9076,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.1456579855\r\n", - "T00 ERR ... 2024-8-16 5:16:30 DIIs error 0.219656567285\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.1456579855\r\n", + "T00 ERR ... 2024-8-23 5:31:27 DIIs error 0.219656567285\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:30 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:31:27 Iteration 2 of 100" ] }, { @@ -9072,11 +9088,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.1815763865\r\n", - "T00 ERR ... 2024-8-16 5:16:30 DIIs error 0.128764126699\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Delta Etot -0.0359184009341\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.1815763865\r\n", + "T00 ERR ... 2024-8-23 5:31:27 DIIs error 0.128764126699\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Delta Etot -0.0359184009341\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:30 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:31:27 Iteration 3 of 100" ] }, { @@ -9084,11 +9100,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.1980506123\r\n", - "T00 ERR ... 2024-8-16 5:16:30 DIIs error 0.0793380633948\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Delta Etot -0.0164742257932\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.1980506123\r\n", + "T00 ERR ... 2024-8-23 5:31:27 DIIs error 0.0793380633948\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Delta Etot -0.0164742257932\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:30 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:31:27 Iteration 4 of 100" ] }, { @@ -9096,11 +9112,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.2287113281\r\n", - "T00 ERR ... 2024-8-16 5:16:30 DIIs error 0.02961856188\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Delta Etot -0.0306607158591\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.2287113281\r\n", + "T00 ERR ... 2024-8-23 5:31:27 DIIs error 0.02961856188\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Delta Etot -0.0306607158591\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:30 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:31:27 Iteration 5 of 100" ] }, { @@ -9108,11 +9124,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.2286034464\r\n", - "T00 ERR ... 2024-8-16 5:16:30 DIIs error 0.0311986091432\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Delta Etot 0.000107881764478\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.2286034464\r\n", + "T00 ERR ... 2024-8-23 5:31:27 DIIs error 0.0311986091432\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Delta Etot 0.000107881764478\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:30 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:31:27 Iteration 6 of 100" ] }, { @@ -9120,11 +9136,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.2309547769\r\n", - "T00 ERR ... 2024-8-16 5:16:30 DIIs error 0.000318946011575\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Delta Etot -0.00235133052112\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.2309547769\r\n", + "T00 ERR ... 2024-8-23 5:31:27 DIIs error 0.000318946011534\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Delta Etot -0.00235133052114\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:30 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:31:27 Iteration 7 of 100" ] }, { @@ -9132,11 +9148,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.2309550318\r\n", - "T00 ERR ... 2024-8-16 5:16:30 DIIs error 2.0429643801e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Delta Etot -2.54894565899e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.2309550318\r\n", + "T00 ERR ... 2024-8-23 5:31:27 DIIs error 2.04296438125e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Delta Etot -2.54894544582e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:30 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:31:27 Iteration 8 of 100" ] }, { @@ -9144,11 +9160,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.230955032\r\n", - "T00 ERR ... 2024-8-16 5:16:30 DIIs error 1.08203845908e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Delta Etot -2.43041142767e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.230955032\r\n", + "T00 ERR ... 2024-8-23 5:31:27 DIIs error 1.08203845805e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Delta Etot -2.43076669904e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:30 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:31:27 Iteration 9 of 100" ] }, { @@ -9156,11 +9172,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.2309550324\r\n", - "T00 ERR ... 2024-8-16 5:16:30 DIIs error 3.50016891185e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Delta Etot -3.88865828427e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.2309550324\r\n", + "T00 ERR ... 2024-8-23 5:31:27 DIIs error 3.50016888996e-06\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Delta Etot -3.88823195863e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:30 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:31:27 Iteration 10 of 100" ] }, { @@ -9168,11 +9184,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.2309550325\r\n", - "T00 ERR ... 2024-8-16 5:16:30 DIIs error 9.09461754644e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Delta Etot -4.52899939773e-11\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Total Energy -40.2309550325\r\n", + "T00 ERR ... 2024-8-23 5:31:28 DIIs error 9.09461749384e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Delta Etot -4.53610482509e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:30 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:31:28 Iteration 11 of 100" ] }, { @@ -9180,13 +9196,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.2309550325\r\n", - "T00 ERR ... 2024-8-16 5:16:30 DIIs error 1.36284417068e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Delta Etot -2.98427949019e-12\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Total Energy has converged to -2.98427949e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36284417e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Final Single Point Energy -40.2309550325 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Final Local Exc contribution -5.18429662116 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Final Non Local Ex contribution -1.63926628625 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Total Energy -40.2309550325\r\n", + "T00 ERR ... 2024-8-23 5:31:28 DIIs error 1.36284511649e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Delta Etot -2.98427949019e-12\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Total Energy has converged to -2.98427949e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36284512e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Final Single Point Energy -40.2309550325 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Final Local Exc contribution -5.18429662116 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Final Non Local Ex contribution -1.63926628625 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479482359\r\n", @@ -9206,17 +9222,17 @@ "T00 ERR ... 14 0 +1.0904269123\r\n", "T00 ERR ... 15 0 +1.0921195005\r\n", "T00 ERR ... 16 0 +1.7121082860\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0194123783367\r\n", "\t\t dy=0.0353603058229\r\n", - "\t\t dz=-0.0143020631976\r\n", + "\t\t dz=-0.0143020631975\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:16:30 DFT calculation took 1.899517117 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:30 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:30 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:30 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:28 DFT calculation took 1.880323192 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:28 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:28 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:28 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-16 5:16:30 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:28 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -9231,29 +9247,20 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-16 5:16:30 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-23 5:31:28 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:28 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:30 DFT data was created by xtp" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:30 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:30 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:31:28 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Calculating Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -9261,10 +9268,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-16 5:16:31 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-23 5:31:28 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:28 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -9272,6 +9277,10 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-23 5:31:28 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215514 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -9291,8 +9300,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-16 5:16:31 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:28 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-23 5:31:28 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550598 DQP = -10.550783 \r\n", "T00 ERR ... Level = 1 PQP = -0.824112 DQP = -0.824556 \r\n", @@ -9311,23 +9320,23 @@ "T00 ERR ... Level = 14 PQP = +1.185718 DQP = +1.191513 \r\n", "T00 ERR ... Level = 15 PQP = +1.187298 DQP = +1.289817 \r\n", "T00 ERR ... Level = 16 PQP = +1.933788 DQP = +1.947619 \r\n", - "T00 ERR ... 2024-8-16 5:16:31 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:31 GW calculation took 0.131706523 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:31 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:31 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:31 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:31 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:31 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:31 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:31 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:31-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:31- Davidson ran for 0.007340194secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:31-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-23 5:31:28 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:28 GW calculation took 0.138549355 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:28 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:28 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:28 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:28 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:28 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:28 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:28 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:28-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:28- Davidson ran for 0.007224669secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:28-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.590329093675 eV lamdba = +106.99 nm = +22.7897 = -11.1994\r\n", "T00 ERR ... \r\n", @@ -9343,73 +9352,80 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 7 Omega = +13.943372794006 eV lamdba = +88.93 nm = +22.3953 = -8.4519\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +14.129601334528 eV lamdba = +87.76 nm = +22.7313 = -8.6017\r\n", + "T00 ERR ... T = 8 Omega = +14.129601334527 eV lamdba = +87.76 nm = +22.7313 = -8.6017\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 72.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 9 Omega = +14.226411027887 eV lamdba = +87.16 nm = +22.8418 = -8.6154\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 10 Omega = +14.374764553030 eV lamdba = +86.26 nm = +22.8661 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.0%\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:31 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:31 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:31 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:31 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:31 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:31 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:31 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:31 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:31-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:31- Davidson ran for 0.008234126secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:31-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Solved BSE for singlets \r\n", + "T00 ERR ... " + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:28 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:28 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:28 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:28 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:28 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:28 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:28 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:28-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:28- Davidson ran for 0.009387138secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:28-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838499953470 eV lamdba = +89.61 nm = +21.2209 = +0.9775 = -8.3599\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5303 dy = -0.4087 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5303 dy = +0.4087 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.899865540830 eV lamdba = +89.21 nm = +21.2939 = +1.0286 = -8.4226\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1892 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6512 f = +0.2217\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1892 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6512 f = +0.2217\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +13.966251916705 eV lamdba = +88.79 nm = +21.3573 = +1.1861 = -8.5772\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3193 dz = +0.6421 |d|^2 = +0.9016 f = +0.3085\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3193 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551114195996 eV lamdba = +85.22 nm = +22.7161 = +0.3388 = -8.5038\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1704 dy = +0.0703 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601148896628 eV lamdba = +84.92 nm = +22.7821 = +0.3234 = -8.5043\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0459 dy = +0.1296 dz = +0.2162 |d|^2 = +0.0657 f = +0.0235\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0459 dy = -0.1296 dz = -0.2162 |d|^2 = +0.0657 f = +0.0235\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 60.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +14.637541448206 eV lamdba = +84.71 nm = +22.8482 = +0.2777 = -8.4883\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1207 dy = -0.0282 dz = +0.0820 |d|^2 = +0.0221 f = +0.0079\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1207 dy = +0.0282 dz = -0.0820 |d|^2 = +0.0221 f = +0.0079\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.990798793286 eV lamdba = +82.72 nm = +22.8544 = +0.7066 = -8.5701\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.014812454504 eV lamdba = +82.59 nm = +22.9069 = +0.6670 = -8.5590\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0177 dy = -0.0439 dz = +0.0303 |d|^2 = +0.0032 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.998971734874 eV lamdba = +77.50 nm = +23.1683 = +2.1885 = -9.3577\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8939 dy = +0.8746 dz = -0.5878 |d|^2 = +1.9093 f = +0.7484\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8939 dy = -0.8746 dz = +0.5878 |d|^2 = +1.9093 f = +0.7484\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 60.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 10 Omega = +16.031818467738 eV lamdba = +77.35 nm = +23.2251 = +2.2798 = -9.4731\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4416 dy = -1.0821 dz = -0.8251 |d|^2 = +2.0467 f = +0.8039\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4416 dy = +1.0821 dz = +0.8251 |d|^2 = +2.0467 f = +0.8039\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:31 BSE calculation took 0.018091521 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:31 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-23 5:31:28 BSE calculation took 0.019256732 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:28 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -9418,7 +9434,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Evaluating interaction between polarregion 1 and staticregion 2" + "T00 ERR ... 2024-8-23 5:31:28 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:31:28 CG: #iterations: 0, estimated error: 2.59639219575e-05" ] }, { @@ -9426,13 +9444,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:16:31 CG: #iterations: 0, estimated error: 2.59639220137e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008150807097\r\n", "T00 ERR ... Total energy [hrt]= 0.001725346164\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Writing checkpoint to checkpoint_iter_12.hdf5" + "T00 ERR ... 2024-8-23 5:31:28 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Writing checkpoint to checkpoint_iter_12.hdf5" ] }, { @@ -9440,35 +9456,28 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.057401052e-07 RMS Dmat=1.562126845e-05 MaxDmat=8.998903967e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Region:polarregion 1 is converged deltaE=1.407804557e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:31 --Total Energy all regions -39.72067419\r\n", - "T00 ERR ... 2024-8-16 5:16:31 --Inter Region SCF Iteration 13 of 50\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.05740091e-07 RMS Dmat=1.562126839e-05 MaxDmat=8.998903938e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Region:polarregion 1 is converged deltaE=1.40780455e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:28 --Total Energy all regions -39.72067419\r\n", + "T00 ERR ... 2024-8-23 5:31:28 --Inter Region SCF Iteration 13 of 50\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:28 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Loaded DFT Basis Set 3-21G with 17 functions" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -9478,10 +9487,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:16:31 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:31 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-16 5:16:31 1350 External sites\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:31:28 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:28 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-23 5:31:28 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001\r\n", @@ -9541,10 +9550,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:31:28 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Calculating atom density for C" ] }, { @@ -9552,8 +9563,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:31:29 Calculating atom density for H" ] }, { @@ -9561,18 +9571,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:32 Calculating atom density for H" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:32 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:31:29 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:32 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:31:29 Iteration 1 of 100" ] }, { @@ -9580,11 +9582,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:32 Total Energy -40.1456570578\r\n", - "T00 ERR ... 2024-8-16 5:16:32 DIIs error 0.219656567344\r\n", - "T00 ERR ... 2024-8-16 5:16:32 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:31:29 Total Energy -40.1456570578\r\n", + "T00 ERR ... 2024-8-23 5:31:29 DIIs error 0.219656567344\r\n", + "T00 ERR ... 2024-8-23 5:31:29 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:32 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:31:29 Iteration 2 of 100" ] }, { @@ -9592,11 +9594,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:32 Total Energy -40.1815754588\r\n", - "T00 ERR ... 2024-8-16 5:16:32 DIIs error 0.128764126813\r\n", - "T00 ERR ... 2024-8-16 5:16:32 Delta Etot -0.0359184010677\r\n", + "T00 ERR ... 2024-8-23 5:31:29 Total Energy -40.1815754588\r\n", + "T00 ERR ... 2024-8-23 5:31:29 DIIs error 0.128764126813\r\n", + "T00 ERR ... 2024-8-23 5:31:29 Delta Etot -0.0359184010677\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:32 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:31:29 Iteration 3 of 100" ] }, { @@ -9604,18 +9606,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:32 Total Energy -40.1980496847" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:32 DIIs error 0.0793380634538\r\n", - "T00 ERR ... 2024-8-16 5:16:32 Delta Etot -0.016474225885\r\n", + "T00 ERR ... 2024-8-23 5:31:29 Total Energy -40.1980496847\r\n", + "T00 ERR ... 2024-8-23 5:31:29 DIIs error 0.0793380634538\r\n", + "T00 ERR ... 2024-8-23 5:31:29 Delta Etot -0.016474225885\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:32 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:31:29 Iteration 4 of 100" ] }, { @@ -9623,11 +9618,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:32 Total Energy -40.2287104007\r\n", - "T00 ERR ... 2024-8-16 5:16:32 DIIs error 0.0296185567801\r\n", - "T00 ERR ... 2024-8-16 5:16:32 Delta Etot -0.0306607159878\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Total Energy -40.2287104007\r\n", + "T00 ERR ... 2024-8-23 5:31:30 DIIs error 0.0296185567801\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Delta Etot -0.0306607159877\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:32 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:31:30 Iteration 5 of 100" ] }, { @@ -9635,11 +9630,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:32 Total Energy -40.228602519\r\n", - "T00 ERR ... 2024-8-16 5:16:32 DIIs error 0.0311986040824\r\n", - "T00 ERR ... 2024-8-16 5:16:32 Delta Etot 0.000107881740604\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Total Energy -40.228602519\r\n", + "T00 ERR ... 2024-8-23 5:31:30 DIIs error 0.0311986040824\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Delta Etot 0.00010788174059\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:32 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:31:30 Iteration 6 of 100" ] }, { @@ -9647,11 +9642,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:32 Total Energy -40.2309538495\r\n", - "T00 ERR ... 2024-8-16 5:16:32 DIIs error 0.000318945907463\r\n", - "T00 ERR ... 2024-8-16 5:16:32 Delta Etot -0.00235133051966\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Total Energy -40.2309538495\r\n", + "T00 ERR ... 2024-8-23 5:31:30 DIIs error 0.000318945907438\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Delta Etot -0.0023513305197\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:32 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:31:30 Iteration 7 of 100" ] }, { @@ -9659,11 +9654,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:32 Total Energy -40.2309541044\r\n", - "T00 ERR ... 2024-8-16 5:16:32 DIIs error 2.04295313114e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:32 Delta Etot -2.54894445106e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Total Energy -40.2309541044\r\n", + "T00 ERR ... 2024-8-23 5:31:30 DIIs error 2.04295312952e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Delta Etot -2.5489442379e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:32 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:31:30 Iteration 8 of 100" ] }, { @@ -9671,11 +9666,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Total Energy -40.2309541046\r\n", - "T00 ERR ... 2024-8-16 5:16:33 DIIs error 1.08203733774e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Delta Etot -2.42991404775e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Total Energy -40.2309541046\r\n", + "T00 ERR ... 2024-8-23 5:31:30 DIIs error 1.08203733643e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Delta Etot -2.42998510203e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:33 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:31:30 Iteration 9 of 100" ] }, { @@ -9683,11 +9678,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Total Energy -40.230954105\r\n", - "T00 ERR ... 2024-8-16 5:16:33 DIIs error 3.50031740245e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Delta Etot -3.88908460991e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Total Energy -40.230954105\r\n", + "T00 ERR ... 2024-8-23 5:31:30 DIIs error 3.50031736696e-06\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Delta Etot -3.88851617572e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:33 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:31:30 Iteration 10 of 100" ] }, { @@ -9695,18 +9690,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Total Energy -40.2309541051" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:33 DIIs error 9.09470109106e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Delta Etot -4.53184156868e-11\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Total Energy -40.2309541051\r\n", + "T00 ERR ... 2024-8-23 5:31:30 DIIs error 9.09470070096e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Delta Etot -4.53894699604e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:33 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:31:30 Iteration 11 of 100" ] }, { @@ -9714,13 +9702,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Total Energy -40.2309541051\r\n", - "T00 ERR ... 2024-8-16 5:16:33 DIIs error 1.36282409503e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Delta Etot -3.01270119962e-12\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Total Energy has converged to -3.0127012e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3628241e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Final Single Point Energy -40.2309541051 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Final Local Exc contribution -5.18429662085 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Final Non Local Ex contribution -1.63926628612 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Total Energy -40.2309541051\r\n", + "T00 ERR ... 2024-8-23 5:31:30 DIIs error 1.36280044711e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Delta Etot -3.01270119962e-12\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Total Energy has converged to -3.0127012e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36280045e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Final Single Point Energy -40.2309541051 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Final Local Exc contribution -5.18429662085 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Final Non Local Ex contribution -1.63926628612 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479481419\r\n", @@ -9740,17 +9728,17 @@ "T00 ERR ... 14 0 +1.0904272018\r\n", "T00 ERR ... 15 0 +1.0921195649\r\n", "T00 ERR ... 16 0 +1.7121083820\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0194153826546\r\n", "\t\t dy=0.0353605995109\r\n", "\t\t dz=-0.0143024467086\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:16:33 DFT calculation took 1.818365541 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:33 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:33 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:33 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:30 DFT calculation took 1.884360279 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:30 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:30 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:30 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-16 5:16:33 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:30 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -9765,18 +9753,18 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-16 5:16:33 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-23 5:31:30 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:30 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:33 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Loaded Auxbasis Set aux-def2-svp" + "T00 ERR ... 2024-8-23 5:31:30 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Loaded Auxbasis Set aux-def2-svp" ] }, { @@ -9784,10 +9772,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:33 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:33 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:31:30 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:30 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:30 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -9795,10 +9783,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-16 5:16:33 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-23 5:31:30 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215514 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -9818,8 +9806,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-16 5:16:33 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:30 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-23 5:31:30 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550598 DQP = -10.550783 \r\n", "T00 ERR ... Level = 1 PQP = -0.824112 DQP = -0.824556 \r\n", @@ -9838,86 +9826,86 @@ "T00 ERR ... Level = 14 PQP = +1.185718 DQP = +1.191513 \r\n", "T00 ERR ... Level = 15 PQP = +1.187298 DQP = +1.289817 \r\n", "T00 ERR ... Level = 16 PQP = +1.933789 DQP = +1.947619 \r\n", - "T00 ERR ... 2024-8-16 5:16:33 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:33 GW calculation took 0.129690439 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:33 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:33 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:33 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:33 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:33 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:33 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:33 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:33-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:33- Davidson ran for 0.007273371secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:33-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-23 5:31:30 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:30 GW calculation took 0.135984761 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:30 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:30 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:30 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:30 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:30 1 35 \t 1.41e-02 \t 0.00% converged" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:30 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:30 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:30-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:30- Davidson ran for 0.010190065secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:30-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", - "T00 ERR ... T = 1 Omega = +11.590322009247 eV lamdba = +106.99 nm = +22.7896 = -11.1994\r\n", + "T00 ERR ... T = 1 Omega = +11.590322009246 eV lamdba = +106.99 nm = +22.7896 = -11.1994\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 2 Omega = +11.768478789871 eV lamdba = +105.37 nm = +22.9508 = -11.1824\r\n", + "T00 ERR ... T = 2 Omega = +11.768478789870 eV lamdba = +105.37 nm = +22.9508 = -11.1824\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 3 Omega = +11.827207326969 eV lamdba = +104.84 nm = +22.4839 = -10.6568\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 4 Omega = +11.875161108518 eV lamdba = +104.42 nm = +22.4495 = -10.5743\r\n", + "T00 ERR ... T = 4 Omega = +11.875161108517 eV lamdba = +104.42 nm = +22.4495 = -10.5743\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 5 Omega = +13.656557401560 eV lamdba = +90.80 nm = +22.2469 = -8.5903\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 6 Omega = +13.750151204387 eV lamdba = +90.18 nm = +22.2952 = -8.5451\r\n", + "T00 ERR ... T = 6 Omega = +13.750151204386 eV lamdba = +90.18 nm = +22.2952 = -8.5451\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 7 Omega = +13.943379288665 eV lamdba = +88.93 nm = +22.3953 = -8.4519\r\n", + "T00 ERR ... T = 7 Omega = +13.943379288664 eV lamdba = +88.93 nm = +22.3953 = -8.4519\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +14.129599168817 eV lamdba = +87.76 nm = +22.7313 = -8.6017\r\n", + "T00 ERR ... T = 8 Omega = +14.129599168816 eV lamdba = +87.76 nm = +22.7313 = -8.6017\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 72.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 9 Omega = +14.226413303831 eV lamdba = +87.16 nm = +22.8418 = -8.6154\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 10 Omega = +14.374769677449 eV lamdba = +86.26 nm = +22.8661 = -8.4913\r\n", + "T00 ERR ... T = 10 Omega = +14.374769677448 eV lamdba = +86.26 nm = +22.8661 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:33 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:33 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:33 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:33 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:33 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:33 1 35 \t 1.29e-02 \t 0.00% converged" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:33 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:33 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:33-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:33- Davidson ran for 0.011121757secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:33-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-23 5:31:30 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:30 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:30 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:30 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:30 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:30 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:30 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:30 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:30-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:30- Davidson ran for 0.008218484secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:30-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", - "T00 ERR ... S = 1 Omega = +13.838497169352 eV lamdba = +89.61 nm = +21.2209 = +0.9775 = -8.3599\r\n", + "T00 ERR ... S = 1 Omega = +13.838497169351 eV lamdba = +89.61 nm = +21.2209 = +0.9775 = -8.3599\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5303 dy = +0.4086 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 2 Omega = +13.899862166587 eV lamdba = +89.21 nm = +21.2939 = +1.0286 = -8.4226\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1892 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6511 f = +0.2217\r\n", + "T00 ERR ... S = 2 Omega = +13.899862166586 eV lamdba = +89.21 nm = +21.2939 = +1.0286 = -8.4226\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1892 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6511 f = +0.2217\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +13.966254216114 eV lamdba = +88.79 nm = +21.3574 = +1.1861 = -8.5772\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3193 dz = +0.6421 |d|^2 = +0.9016 f = +0.3085\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3193 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 4 Omega = +14.551112061047 eV lamdba = +85.22 nm = +22.7161 = +0.3388 = -8.5038\r\n", + "T00 ERR ... S = 4 Omega = +14.551112061046 eV lamdba = +85.22 nm = +22.7161 = +0.3388 = -8.5038\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1704 dy = -0.0704 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 5 Omega = +14.601148654679 eV lamdba = +84.92 nm = +22.7821 = +0.3234 = -8.5043\r\n", + "T00 ERR ... S = 5 Omega = +14.601148654678 eV lamdba = +84.92 nm = +22.7821 = +0.3234 = -8.5043\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0459 dy = -0.1296 dz = -0.2162 |d|^2 = +0.0657 f = +0.0235\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 60.6%\r\n", "T00 ERR ... \r\n", @@ -9925,11 +9913,11 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1207 dy = +0.0282 dz = -0.0820 |d|^2 = +0.0221 f = +0.0079\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 7 Omega = +14.990800317418 eV lamdba = +82.72 nm = +22.8544 = +0.7066 = -8.5701\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", + "T00 ERR ... S = 7 Omega = +14.990800317417 eV lamdba = +82.72 nm = +22.8544 = +0.7066 = -8.5701\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.014814843202 eV lamdba = +82.59 nm = +22.9069 = +0.6670 = -8.5590\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0177 dy = -0.0439 dz = +0.0303 |d|^2 = +0.0032 f = +0.0012\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0177 dy = +0.0439 dz = -0.0303 |d|^2 = +0.0032 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.998971128831 eV lamdba = +77.50 nm = +23.1683 = +2.1885 = -9.3577\r\n", @@ -9939,11 +9927,11 @@ "T00 ERR ... S = 10 Omega = +16.031818856019 eV lamdba = +77.35 nm = +23.2251 = +2.2798 = -9.4731\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4416 dy = +1.0821 dz = +0.8250 |d|^2 = +2.0467 f = +0.8039\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:33 BSE calculation took 0.021063802 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:33 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-23 5:31:30 BSE calculation took 0.021009671 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:30 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -9952,9 +9940,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:16:33 CG: #iterations: 0, estimated error: 1.32052617388e-05" + "T00 ERR ... 2024-8-23 5:31:31 Evaluating interaction between polarregion 1 and staticregion 2" ] }, { @@ -9962,11 +9948,13 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... 2024-8-23 5:31:31 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:31:31 CG: #iterations: 0, estimated error: 1.32052616746e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008151697285\r\n", "T00 ERR ... Total energy [hrt]= 0.001725435183\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Writing checkpoint to checkpoint_iter_13.hdf5" + "T00 ERR ... 2024-8-23 5:31:31 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:31 Writing checkpoint to checkpoint_iter_13.hdf5" ] }, { @@ -9974,10 +9962,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is converged deltaE=8.250861683e-07 RMS Dmat=6.674983963e-06 MaxDmat=3.834895729e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Region:polarregion 1 is converged deltaE=8.901880435e-08\r\n", - "T00 ERR ... 2024-8-16 5:16:33 --Total Energy all regions -39.72067327\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Job converged after 13 iterations.\r\n", + "T00 ERR ... Region:qmregion 0 is converged deltaE=8.250861541e-07 RMS Dmat=6.674983977e-06 MaxDmat=3.83489574e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:31 Region:polarregion 1 is converged deltaE=8.901880391e-08\r\n", + "T00 ERR ... 2024-8-23 5:31:31 --Total Energy all regions -39.72067327\r\n", + "T00 ERR ... 2024-8-23 5:31:31 Job converged after 13 iterations.\r\n", "T00 ERR ... Next State is: s1\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -10037,10 +10025,10 @@ "execution_count": 28, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:16:34.536399Z", - "iopub.status.busy": "2024-08-16T05:16:34.536189Z", - "iopub.status.idle": "2024-08-16T05:16:34.539253Z", - "shell.execute_reply": "2024-08-16T05:16:34.538643Z" + "iopub.execute_input": "2024-08-23T05:31:31.838985Z", + "iopub.status.busy": "2024-08-23T05:31:31.838527Z", + "iopub.status.idle": "2024-08-23T05:31:31.841570Z", + "shell.execute_reply": "2024-08-23T05:31:31.840938Z" } }, "outputs": [], diff --git a/.doctrees/nbsphinx/xtp-tutorials/QMMM_LAMMPS.ipynb b/.doctrees/nbsphinx/xtp-tutorials/QMMM_LAMMPS.ipynb index 1fe011876..75b75f7a1 100644 --- a/.doctrees/nbsphinx/xtp-tutorials/QMMM_LAMMPS.ipynb +++ b/.doctrees/nbsphinx/xtp-tutorials/QMMM_LAMMPS.ipynb @@ -43,10 +43,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:16:37.132858Z", - "iopub.status.busy": "2024-08-16T05:16:37.132666Z", - "iopub.status.idle": "2024-08-16T05:16:37.262810Z", - "shell.execute_reply": "2024-08-16T05:16:37.262245Z" + "iopub.execute_input": "2024-08-23T05:31:34.374300Z", + "iopub.status.busy": "2024-08-23T05:31:34.374117Z", + "iopub.status.idle": "2024-08-23T05:31:34.504233Z", + "shell.execute_reply": "2024-08-23T05:31:34.503687Z" } }, "outputs": [ @@ -61,7 +61,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Runs excitation/charge transport tools\r\n", "\r\n", @@ -117,10 +117,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:16:37.266066Z", - "iopub.status.busy": "2024-08-16T05:16:37.265868Z", - "iopub.status.idle": "2024-08-16T05:16:37.376878Z", - "shell.execute_reply": "2024-08-16T05:16:37.376226Z" + "iopub.execute_input": "2024-08-23T05:31:34.507638Z", + "iopub.status.busy": "2024-08-23T05:31:34.507240Z", + "iopub.status.idle": "2024-08-23T05:31:34.617603Z", + "shell.execute_reply": "2024-08-23T05:31:34.617013Z" } }, "outputs": [], @@ -141,10 +141,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:16:37.379825Z", - "iopub.status.busy": "2024-08-16T05:16:37.379634Z", - "iopub.status.idle": "2024-08-16T05:16:39.951779Z", - "shell.execute_reply": "2024-08-16T05:16:39.951044Z" + "iopub.execute_input": "2024-08-23T05:31:34.620054Z", + "iopub.status.busy": "2024-08-23T05:31:34.619867Z", + "iopub.status.idle": "2024-08-23T05:31:37.185580Z", + "shell.execute_reply": "2024-08-23T05:31:37.184866Z" } }, "outputs": [], @@ -173,10 +173,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:16:39.955173Z", - "iopub.status.busy": "2024-08-16T05:16:39.954751Z", - "iopub.status.idle": "2024-08-16T05:16:41.165335Z", - "shell.execute_reply": "2024-08-16T05:16:41.164704Z" + "iopub.execute_input": "2024-08-23T05:31:37.189244Z", + "iopub.status.busy": "2024-08-23T05:31:37.189001Z", + "iopub.status.idle": "2024-08-23T05:31:38.385407Z", + "shell.execute_reply": "2024-08-23T05:31:38.384743Z" } }, "outputs": [ @@ -191,7 +191,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... mapchecker\r\n", @@ -264,10 +264,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:16:41.168401Z", - "iopub.status.busy": "2024-08-16T05:16:41.168192Z", - "iopub.status.idle": "2024-08-16T05:16:41.294396Z", - "shell.execute_reply": "2024-08-16T05:16:41.293828Z" + "iopub.execute_input": "2024-08-23T05:31:38.388558Z", + "iopub.status.busy": "2024-08-23T05:31:38.388349Z", + "iopub.status.idle": "2024-08-23T05:31:38.515670Z", + "shell.execute_reply": "2024-08-23T05:31:38.515130Z" } }, "outputs": [ @@ -296,10 +296,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:16:41.297229Z", - "iopub.status.busy": "2024-08-16T05:16:41.297016Z", - "iopub.status.idle": "2024-08-16T05:16:43.396040Z", - "shell.execute_reply": "2024-08-16T05:16:43.395399Z" + "iopub.execute_input": "2024-08-23T05:31:38.518334Z", + "iopub.status.busy": "2024-08-23T05:31:38.518015Z", + "iopub.status.idle": "2024-08-23T05:31:40.595386Z", + "shell.execute_reply": "2024-08-23T05:31:40.594680Z" } }, "outputs": [ @@ -314,7 +314,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... neighborlist\r\n", @@ -336,7 +336,7 @@ " ... ... Evaluating \r\n", "0% 10 20 30 40 50 60 70 80 90 100%\r\n", "|----|----|----|----|----|----|----|----|----|----|\r\n", - "*" + "**" ] }, { @@ -357,14 +357,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "******" + "*****" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "******" + "*******" ] }, { @@ -378,14 +378,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "*********" + "**********" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "************\r\n", + "**********\r\n", "\r\n" ] }, @@ -415,10 +415,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:16:43.399519Z", - "iopub.status.busy": "2024-08-16T05:16:43.399035Z", - "iopub.status.idle": "2024-08-16T05:16:45.078275Z", - "shell.execute_reply": "2024-08-16T05:16:45.077630Z" + "iopub.execute_input": "2024-08-23T05:31:40.598340Z", + "iopub.status.busy": "2024-08-23T05:31:40.598146Z", + "iopub.status.idle": "2024-08-23T05:31:42.237023Z", + "shell.execute_reply": "2024-08-23T05:31:42.236341Z" } }, "outputs": [ @@ -433,7 +433,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... einternal\r\n", @@ -481,10 +481,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:16:45.081335Z", - "iopub.status.busy": "2024-08-16T05:16:45.081121Z", - "iopub.status.idle": "2024-08-16T05:16:46.004759Z", - "shell.execute_reply": "2024-08-16T05:16:46.004150Z" + "iopub.execute_input": "2024-08-23T05:31:42.240478Z", + "iopub.status.busy": "2024-08-23T05:31:42.240030Z", + "iopub.status.idle": "2024-08-23T05:31:43.160440Z", + "shell.execute_reply": "2024-08-23T05:31:43.159845Z" } }, "outputs": [ @@ -499,7 +499,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -572,10 +572,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:16:46.008607Z", - "iopub.status.busy": "2024-08-16T05:16:46.008370Z", - "iopub.status.idle": "2024-08-16T05:16:46.575640Z", - "shell.execute_reply": "2024-08-16T05:16:46.575012Z" + "iopub.execute_input": "2024-08-23T05:31:43.163329Z", + "iopub.status.busy": "2024-08-23T05:31:43.163122Z", + "iopub.status.idle": "2024-08-23T05:31:43.726153Z", + "shell.execute_reply": "2024-08-23T05:31:43.725490Z" } }, "outputs": [], @@ -599,10 +599,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:16:46.578926Z", - "iopub.status.busy": "2024-08-16T05:16:46.578519Z", - "iopub.status.idle": "2024-08-16T05:16:50.356529Z", - "shell.execute_reply": "2024-08-16T05:16:50.355838Z" + "iopub.execute_input": "2024-08-23T05:31:43.729073Z", + "iopub.status.busy": "2024-08-23T05:31:43.728883Z", + "iopub.status.idle": "2024-08-23T05:31:47.414286Z", + "shell.execute_reply": "2024-08-23T05:31:47.413619Z" } }, "outputs": [ @@ -617,7 +617,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -635,13 +635,7 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ + ".... \r\n", "... qmmm \r\n", "MST ERR Job file = 'qmmm_mm_jobs.xml', cache size = 8\r\n", "MST ERR Initialize jobs from qmmm_mm_jobs.xml" @@ -673,25 +667,18 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -2.77556e-16\r\n", "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.78191e-14\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-16 5:16:47 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:16:47 CG: #iterations: 6, estimated error: 1.81713e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-23 5:31:44 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:31:44 CG: #iterations: 6, estimated error: 1.81713e-05\r\n", "T00 ERR ... Total static energy [hrt]= -0.004971088488\r\n", "T00 ERR ... Total polar energy [hrt]= -0.0007676658977\r\n", "T00 ERR ... Total energy [hrt]= -0.005738754386\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", @@ -699,22 +686,18 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -1\r\n", "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-16 5:16:47 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:16:47 CG: #iterations: 7, estimated error: 2.932571714e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-23 5:31:44 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:31:44 CG: #iterations: 7, estimated error: 2.932571714e-05\r\n", "T00 ERR ... Total static energy [hrt]= -0.003915405303\r\n", "T00 ERR ... Total polar energy [hrt]= -0.006268779815\r\n", "T00 ERR ... Total energy [hrt]= -0.01018418512\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", - "T00 ERR ... Reporting job results\r\n", - "\r\n", - "T00 ERR ... Requesting next job\r\n", - "T00 ERR ... Next job: ID = 2" + "T00 ERR ... 2024-8-23 5:31:44 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -722,21 +705,25 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... Reporting job results\r\n", + "\r\n", + "T00 ERR ... Requesting next job\r\n", + "T00 ERR ... Next job: ID = 2\r\n", "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= 1\r\n", "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-16 5:16:47 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:16:47 CG: #iterations: 7, estimated error: 2.093123816e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-23 5:31:44 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:31:44 CG: #iterations: 7, estimated error: 2.093123816e-05\r\n", "T00 ERR ... Total static energy [hrt]= -0.005431444746\r\n", "T00 ERR ... Total polar energy [hrt]= -0.004771992159\r\n", "T00 ERR ... Total energy [hrt]= -0.01020343691\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", @@ -744,18 +731,18 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -2.775557562e-16\r\n", "T00 ERR ... Id: 1 type: staticregion size: 77 charge[e]= -1.693090113e-14\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-16 5:16:47 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:16:47 CG: #iterations: 5, estimated error: 3.321625188e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-23 5:31:44 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:31:44 CG: #iterations: 5, estimated error: 3.321625188e-05\r\n", "T00 ERR ... Total static energy [hrt]= -0.003424359186\r\n", "T00 ERR ... Total polar energy [hrt]= -0.0005740411819\r\n", "T00 ERR ... Total energy [hrt]= -0.003998400368\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-23 5:31:44 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -812,7 +799,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -830,14 +817,15 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n" + ".... \r\n", + "... qmmm " ] }, { "name": "stdout", "output_type": "stream", "text": [ - "... qmmm \r\n", + "\r\n", "Found 1 states of type e\r\n", "Found 1 states of type h\r\n", "Found 2 states of type n\r\n", @@ -872,10 +860,10 @@ "execution_count": 11, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:16:50.359894Z", - "iopub.status.busy": "2024-08-16T05:16:50.359438Z", - "iopub.status.idle": "2024-08-16T05:16:51.666926Z", - "shell.execute_reply": "2024-08-16T05:16:51.666245Z" + "iopub.execute_input": "2024-08-23T05:31:47.417321Z", + "iopub.status.busy": "2024-08-23T05:31:47.417132Z", + "iopub.status.idle": "2024-08-23T05:31:48.725746Z", + "shell.execute_reply": "2024-08-23T05:31:48.725127Z" } }, "outputs": [ @@ -890,7 +878,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... eanalyze\r\n", @@ -962,10 +950,10 @@ "execution_count": 12, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:16:51.670423Z", - "iopub.status.busy": "2024-08-16T05:16:51.670047Z", - "iopub.status.idle": "2024-08-16T05:16:51.781506Z", - "shell.execute_reply": "2024-08-16T05:16:51.780894Z" + "iopub.execute_input": "2024-08-23T05:31:48.728482Z", + "iopub.status.busy": "2024-08-23T05:31:48.728291Z", + "iopub.status.idle": "2024-08-23T05:31:48.839890Z", + "shell.execute_reply": "2024-08-23T05:31:48.839313Z" } }, "outputs": [ @@ -999,10 +987,10 @@ "execution_count": 13, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:16:51.784418Z", - "iopub.status.busy": "2024-08-16T05:16:51.784222Z", - "iopub.status.idle": "2024-08-16T05:16:51.895405Z", - "shell.execute_reply": "2024-08-16T05:16:51.894765Z" + "iopub.execute_input": "2024-08-23T05:31:48.842655Z", + "iopub.status.busy": "2024-08-23T05:31:48.842290Z", + "iopub.status.idle": "2024-08-23T05:31:48.952915Z", + "shell.execute_reply": "2024-08-23T05:31:48.952258Z" } }, "outputs": [ @@ -1052,10 +1040,10 @@ "execution_count": 14, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:16:51.898441Z", - "iopub.status.busy": "2024-08-16T05:16:51.898243Z", - "iopub.status.idle": "2024-08-16T05:16:53.088114Z", - "shell.execute_reply": "2024-08-16T05:16:53.087442Z" + "iopub.execute_input": "2024-08-23T05:31:48.956180Z", + "iopub.status.busy": "2024-08-23T05:31:48.955974Z", + "iopub.status.idle": "2024-08-23T05:31:50.144810Z", + "shell.execute_reply": "2024-08-23T05:31:50.144170Z" } }, "outputs": [ @@ -1070,7 +1058,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", @@ -1127,10 +1115,10 @@ "execution_count": 15, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:16:53.091313Z", - "iopub.status.busy": "2024-08-16T05:16:53.090986Z", - "iopub.status.idle": "2024-08-16T05:17:16.035629Z", - "shell.execute_reply": "2024-08-16T05:17:16.034894Z" + "iopub.execute_input": "2024-08-23T05:31:50.147730Z", + "iopub.status.busy": "2024-08-23T05:31:50.147529Z", + "iopub.status.idle": "2024-08-23T05:32:12.921413Z", + "shell.execute_reply": "2024-08-23T05:32:12.920853Z" } }, "outputs": [ @@ -1145,7 +1133,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", @@ -1185,7 +1173,7 @@ "text": [ "\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2024-8-16 5:16:53 Evaluating site 0\r\n", + "T00 ERR ... 2024-8-23 5:31:50 Evaluating site 0\r\n", "T00 ERR ... Running DFT" ] }, @@ -1211,8 +1199,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:17:1 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08\r\n", - "T00 ERR ... 2024-8-16 5:17:1 Calculating ESP at CHELPG grid points" + "T00 ERR ... 2024-8-23 5:31:58 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08\r\n", + "T00 ERR ... 2024-8-23 5:31:58 Calculating ESP at CHELPG grid points" ] }, { @@ -1220,8 +1208,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:17:4 Netcharge constrained to -0\r\n", - "T00 ERR ... Sum of fitted charges: -9.85323e-16\r\n", + "T00 ERR ... 2024-8-23 5:32:1 Netcharge constrained to -0\r\n", + "T00 ERR ... Sum of fitted charges: -9.29812e-16\r\n", "T00 ERR ... RMSE of fit: 0.00257031\r\n", "T00 ERR ... RRMSE of fit: 0.23994\r\n", "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n", @@ -1229,13 +1217,13 @@ "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n", "\t\t dx = -0.7024 dy = +0.1605 dz = -0.2943 |d|^2 = +0.6057\r\n", "T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_0_n2s1.mps\r\n", - "T00 ERR ... 2024-8-16 5:17:4 Finished evaluating site 0\r\n", + "T00 ERR ... 2024-8-23 5:32:1 Finished evaluating site 0\r\n", "T00 ERR ... Saving data to molecule_0.orb\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Next job: ID = 1\r\n", - "T00 ERR ... 2024-8-16 5:17:4 Evaluating site 1\r\n", + "T00 ERR ... 2024-8-23 5:32:1 Evaluating site 1\r\n", "T00 ERR ... Running DFT" ] }, @@ -1261,8 +1249,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:17:12 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n", - "T00 ERR ... 2024-8-16 5:17:12 Calculating ESP at CHELPG grid points" + "T00 ERR ... 2024-8-23 5:32:9 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n", + "T00 ERR ... 2024-8-23 5:32:9 Calculating ESP at CHELPG grid points" ] }, { @@ -1270,8 +1258,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:17:15 Netcharge constrained to 0\r\n", - "T00 ERR ... Sum of fitted charges: 7.42462e-16\r\n", + "T00 ERR ... 2024-8-23 5:32:12 Netcharge constrained to 0\r\n", + "T00 ERR ... Sum of fitted charges: 7.00828e-16\r\n", "T00 ERR ... RMSE of fit: 0.00254811\r\n", "T00 ERR ... RRMSE of fit: 0.238125\r\n", "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n", @@ -1279,12 +1267,11 @@ "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n", "\t\t dx = +0.1975 dy = +0.7157 dz = -0.2336 |d|^2 = +0.6057\r\n", "T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_1_n2s1.mps\r\n", - "T00 ERR ... 2024-8-16 5:17:15 Finished evaluating site 1\r\n", + "T00 ERR ... 2024-8-23 5:32:12 Finished evaluating site 1\r\n", "T00 ERR ... Saving data to molecule_1.orb\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", - "T00 ERR ... Requesting next job\r\n", - "T00 ERR ... Assign jobs from stack" + "T00 ERR ... Requesting next job" ] }, { @@ -1292,9 +1279,9 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Sync did not yield any new jobs.\r\n", - "T00 ERR ... Next job: ID = - (none available)\r\n", - "MST ERR Assign jobs from stack" + "T00 ERR ... Next job: ID = - (none available)" ] }, { @@ -1302,6 +1289,7 @@ "output_type": "stream", "text": [ "\r\n", + "MST ERR Assign jobs from stack\r\n", "Changes have not been written to state file.\r\n" ] } @@ -1344,10 +1332,10 @@ "execution_count": 16, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:17:16.039123Z", - "iopub.status.busy": "2024-08-16T05:17:16.038711Z", - "iopub.status.idle": "2024-08-16T05:17:18.310564Z", - "shell.execute_reply": "2024-08-16T05:17:18.309994Z" + "iopub.execute_input": "2024-08-23T05:32:12.925015Z", + "iopub.status.busy": "2024-08-23T05:32:12.924530Z", + "iopub.status.idle": "2024-08-23T05:32:15.212738Z", + "shell.execute_reply": "2024-08-23T05:32:15.212189Z" } }, "outputs": [ @@ -1362,7 +1350,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1411,10 +1399,10 @@ "execution_count": 17, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:17:18.313768Z", - "iopub.status.busy": "2024-08-16T05:17:18.313507Z", - "iopub.status.idle": "2024-08-16T05:17:18.747203Z", - "shell.execute_reply": "2024-08-16T05:17:18.746477Z" + "iopub.execute_input": "2024-08-23T05:32:15.216543Z", + "iopub.status.busy": "2024-08-23T05:32:15.216013Z", + "iopub.status.idle": "2024-08-23T05:32:15.646114Z", + "shell.execute_reply": "2024-08-23T05:32:15.645507Z" } }, "outputs": [], @@ -1435,10 +1423,10 @@ "execution_count": 18, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:17:18.750320Z", - "iopub.status.busy": "2024-08-16T05:17:18.749948Z", - "iopub.status.idle": "2024-08-16T05:17:55.183044Z", - "shell.execute_reply": "2024-08-16T05:17:55.182463Z" + "iopub.execute_input": "2024-08-23T05:32:15.649179Z", + "iopub.status.busy": "2024-08-23T05:32:15.648793Z", + "iopub.status.idle": "2024-08-23T05:32:51.594766Z", + "shell.execute_reply": "2024-08-23T05:32:51.594156Z" } }, "outputs": [ @@ -1453,7 +1441,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1500,7 +1488,7 @@ "text": [ "\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2024-8-16 5:17:26 Evaluating pair 0 [0:1] out of 90067\r\n", + "T00 ERR ... 2024-8-23 5:32:23 Evaluating pair 0 [0:1] out of 90067\r\n", "T00 ERR ... Running DFT" ] }, @@ -1528,7 +1516,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:17:46 Finished evaluating pair 0:1\r\n", + "T00 ERR ... 2024-8-23 5:32:42 Finished evaluating pair 0:1\r\n", "T00 ERR ... Orb file is not saved according to options \r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -1585,10 +1573,10 @@ "execution_count": 19, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:17:55.186224Z", - "iopub.status.busy": "2024-08-16T05:17:55.186017Z", - "iopub.status.idle": "2024-08-16T05:17:58.226058Z", - "shell.execute_reply": "2024-08-16T05:17:58.225357Z" + "iopub.execute_input": "2024-08-23T05:32:51.597897Z", + "iopub.status.busy": "2024-08-23T05:32:51.597692Z", + "iopub.status.idle": "2024-08-23T05:32:54.661910Z", + "shell.execute_reply": "2024-08-23T05:32:54.661334Z" } }, "outputs": [ @@ -1603,7 +1591,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1666,10 +1654,10 @@ "execution_count": 20, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:17:58.229336Z", - "iopub.status.busy": "2024-08-16T05:17:58.228963Z", - "iopub.status.idle": "2024-08-16T05:17:58.340270Z", - "shell.execute_reply": "2024-08-16T05:17:58.339668Z" + "iopub.execute_input": "2024-08-23T05:32:54.664726Z", + "iopub.status.busy": "2024-08-23T05:32:54.664537Z", + "iopub.status.idle": "2024-08-23T05:32:54.775218Z", + "shell.execute_reply": "2024-08-23T05:32:54.774609Z" } }, "outputs": [ @@ -1739,10 +1727,10 @@ "execution_count": 21, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:17:58.343233Z", - "iopub.status.busy": "2024-08-16T05:17:58.343023Z", - "iopub.status.idle": "2024-08-16T05:17:58.454283Z", - "shell.execute_reply": "2024-08-16T05:17:58.453567Z" + "iopub.execute_input": "2024-08-23T05:32:54.777938Z", + "iopub.status.busy": "2024-08-23T05:32:54.777734Z", + "iopub.status.idle": "2024-08-23T05:32:54.888656Z", + "shell.execute_reply": "2024-08-23T05:32:54.887996Z" } }, "outputs": [ @@ -1794,10 +1782,10 @@ "execution_count": 22, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:17:58.457206Z", - "iopub.status.busy": "2024-08-16T05:17:58.457000Z", - "iopub.status.idle": "2024-08-16T05:18:27.162202Z", - "shell.execute_reply": "2024-08-16T05:18:27.161604Z" + "iopub.execute_input": "2024-08-23T05:32:54.891293Z", + "iopub.status.busy": "2024-08-23T05:32:54.891078Z", + "iopub.status.idle": "2024-08-23T05:33:23.238485Z", + "shell.execute_reply": "2024-08-23T05:33:23.237806Z" } }, "outputs": [ @@ -1812,7 +1800,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -1849,14 +1837,14 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n", "T00 ERR ... Id: 1 type: staticregion size: 0 charge[e]= 0\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-16 5:17:59 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Evaluating interaction between qmregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:32:55 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n", + "T00 ERR ... 2024-8-23 5:32:55 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-23 5:32:55 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-23 5:32:55 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:32:55 Evaluating interaction between qmregion 0 and staticregion 1\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Using 4 threads\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:32:55 Using 4 threads\r\n", + "T00 ERR ... 2024-8-23 5:32:55 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +7.2498 +5.9987 +6.9816\r\n", "T00 ERR ... C +8.3941 +5.2905 +7.2231\r\n", @@ -1867,12 +1855,12 @@ "T00 ERR ... H +8.6517 +4.3152 +6.8421\r\n", "T00 ERR ... H +8.6666 +8.2851 +8.9679\r\n", "T00 ERR ... H +6.4528 +7.9674 +7.5999\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Loaded DFT Basis Set 3-21G with 57 functions\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Total number of electrons: 44\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Smallest value of AOOverlap matrix is 0.00446806\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:32:55 Loaded DFT Basis Set 3-21G with 57 functions\r\n", + "T00 ERR ... 2024-8-23 5:32:55 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", + "T00 ERR ... 2024-8-23 5:32:55 Total number of electrons: 44\r\n", + "T00 ERR ... 2024-8-23 5:32:55 Smallest value of AOOverlap matrix is 0.00446806\r\n", + "T00 ERR ... 2024-8-23 5:32:55 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:32:55 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -1889,10 +1877,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:17:59 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:17:59 Nuclear Repulsion Energy is 206.268375\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-8-23 5:32:55 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:32:55 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:32:55 Nuclear Repulsion Energy is 206.268375\r\n", + "T00 ERR ... 2024-8-23 5:32:55 Using hybrid functional with alpha=0.25" ] }, { @@ -1900,9 +1888,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:32:55 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-23 5:32:55 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:32:55 Calculating atom density for C" ] }, { @@ -1910,7 +1898,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:0 Calculating atom density for S" + "T00 ERR ... 2024-8-23 5:32:56 Calculating atom density for S" ] }, { @@ -1918,7 +1906,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:1 Calculating atom density for H" + "T00 ERR ... 2024-8-23 5:32:58 Calculating atom density for H" ] }, { @@ -1926,10 +1914,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:1 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:32:58 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:1 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:32:58 Iteration 1 of 100" ] }, { @@ -1937,11 +1925,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:2 Total Energy -550.081600252\r\n", - "T00 ERR ... 2024-8-16 5:18:2 DIIs error 0.200026975238\r\n", - "T00 ERR ... 2024-8-16 5:18:2 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:32:58 Total Energy -550.081600252\r\n", + "T00 ERR ... 2024-8-23 5:32:58 DIIs error 0.200026975238\r\n", + "T00 ERR ... 2024-8-23 5:32:58 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:2 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:32:58 Iteration 2 of 100" ] }, { @@ -1949,11 +1937,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:2 Total Energy -550.145805792\r\n", - "T00 ERR ... 2024-8-16 5:18:2 DIIs error 0.125909450063\r\n", - "T00 ERR ... 2024-8-16 5:18:2 Delta Etot -0.0642055404961\r\n", + "T00 ERR ... 2024-8-23 5:32:58 Total Energy -550.145805792\r\n", + "T00 ERR ... 2024-8-23 5:32:58 DIIs error 0.125909450063\r\n", + "T00 ERR ... 2024-8-23 5:32:58 Delta Etot -0.064205540495\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:2 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:32:58 Iteration 3 of 100" ] }, { @@ -1961,11 +1949,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:2 Total Energy -550.17882103\r\n", - "T00 ERR ... 2024-8-16 5:18:2 DIIs error 0.0831559035579\r\n", - "T00 ERR ... 2024-8-16 5:18:2 Delta Etot -0.0330152381965\r\n", + "T00 ERR ... 2024-8-23 5:32:58 Total Energy -550.17882103\r\n", + "T00 ERR ... 2024-8-23 5:32:58 DIIs error 0.0831559035579\r\n", + "T00 ERR ... 2024-8-23 5:32:58 Delta Etot -0.0330152381989\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:2 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:32:58 Iteration 4 of 100" ] }, { @@ -1973,11 +1961,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:2 Total Energy -550.244109338\r\n", - "T00 ERR ... 2024-8-16 5:18:2 DIIs error 0.0176318536782\r\n", - "T00 ERR ... 2024-8-16 5:18:2 Delta Etot -0.065288308089\r\n", + "T00 ERR ... 2024-8-23 5:32:58 Total Energy -550.244109338\r\n", + "T00 ERR ... 2024-8-23 5:32:58 DIIs error 0.0176318536782\r\n", + "T00 ERR ... 2024-8-23 5:32:58 Delta Etot -0.0652883080859\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:2 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:32:58 Iteration 5 of 100" ] }, { @@ -1985,11 +1973,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:2 Total Energy -550.244947894\r\n", - "T00 ERR ... 2024-8-16 5:18:2 DIIs error 0.014988914191\r\n", - "T00 ERR ... 2024-8-16 5:18:2 Delta Etot -0.000838555585574\r\n", + "T00 ERR ... 2024-8-23 5:32:59 Total Energy -550.244947894\r\n", + "T00 ERR ... 2024-8-23 5:32:59 DIIs error 0.014988914191\r\n", + "T00 ERR ... 2024-8-23 5:32:59 Delta Etot -0.00083855558546\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:2 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:32:59 Iteration 6 of 100" ] }, { @@ -1997,11 +1985,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:2 Total Energy -550.247082976\r\n", - "T00 ERR ... 2024-8-16 5:18:2 DIIs error 0.00309252747763\r\n", - "T00 ERR ... 2024-8-16 5:18:2 Delta Etot -0.0021350816811\r\n", + "T00 ERR ... 2024-8-23 5:32:59 Total Energy -550.247082976\r\n", + "T00 ERR ... 2024-8-23 5:32:59 DIIs error 0.00309252747754\r\n", + "T00 ERR ... 2024-8-23 5:32:59 Delta Etot -0.00213508168474\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:2 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:32:59 Iteration 7 of 100" ] }, { @@ -2009,11 +1997,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:2 Total Energy -550.246906584\r\n", - "T00 ERR ... 2024-8-16 5:18:2 DIIs error 0.00444659224074\r\n", - "T00 ERR ... 2024-8-16 5:18:2 Delta Etot 0.000176391447781\r\n", + "T00 ERR ... 2024-8-23 5:32:59 Total Energy -550.246906584\r\n", + "T00 ERR ... 2024-8-23 5:32:59 DIIs error 0.0044465922407\r\n", + "T00 ERR ... 2024-8-23 5:32:59 Delta Etot 0.000176391447553\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:2 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:32:59 Iteration 8 of 100" ] }, { @@ -2021,11 +2009,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:3 Total Energy -550.247215354\r\n", - "T00 ERR ... 2024-8-16 5:18:3 DIIs error 0.000901969578927\r\n", - "T00 ERR ... 2024-8-16 5:18:3 Delta Etot -0.000308769825665\r\n", + "T00 ERR ... 2024-8-23 5:32:59 Total Energy -550.247215354\r\n", + "T00 ERR ... 2024-8-23 5:32:59 DIIs error 0.000901969578301\r\n", + "T00 ERR ... 2024-8-23 5:32:59 Delta Etot -0.00030876982396\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:3 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:32:59 Iteration 9 of 100" ] }, { @@ -2033,11 +2021,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:3 Total Energy -550.247224135\r\n", - "T00 ERR ... 2024-8-16 5:18:3 DIIs error 1.6635941151e-05\r\n", - "T00 ERR ... 2024-8-16 5:18:3 Delta Etot -8.78082619238e-06\r\n", + "T00 ERR ... 2024-8-23 5:32:59 Total Energy -550.247224135\r\n", + "T00 ERR ... 2024-8-23 5:32:59 DIIs error 1.66359411871e-05\r\n", + "T00 ERR ... 2024-8-23 5:32:59 Delta Etot -8.78082505551e-06\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:3 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:32:59 Iteration 10 of 100" ] }, { @@ -2045,11 +2033,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:3 Total Energy -550.247224137\r\n", - "T00 ERR ... 2024-8-16 5:18:3 DIIs error 7.4481665115e-06\r\n", - "T00 ERR ... 2024-8-16 5:18:3 Delta Etot -2.13867679122e-09\r\n", + "T00 ERR ... 2024-8-23 5:32:59 Total Energy -550.247224137\r\n", + "T00 ERR ... 2024-8-23 5:32:59 DIIs error 7.44816652376e-06\r\n", + "T00 ERR ... 2024-8-23 5:32:59 Delta Etot -2.13969997276e-09\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:3 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:32:59 Iteration 11 of 100" ] }, { @@ -2057,11 +2045,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:3 Total Energy -550.247224137\r\n", - "T00 ERR ... 2024-8-16 5:18:3 DIIs error 4.09973587585e-06\r\n", - "T00 ERR ... 2024-8-16 5:18:3 Delta Etot -3.86648935091e-10\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Total Energy -550.247224137\r\n", + "T00 ERR ... 2024-8-23 5:33:0 DIIs error 4.09973587599e-06\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Delta Etot -3.86762621929e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:3 Iteration 12 of 100" + "T00 ERR ... 2024-8-23 5:33:0 Iteration 12 of 100" ] }, { @@ -2069,11 +2057,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:3 Total Energy -550.247224138\r\n", - "T00 ERR ... 2024-8-16 5:18:3 DIIs error 3.5798384989e-07\r\n", - "T00 ERR ... 2024-8-16 5:18:3 Delta Etot -1.76669345819e-10\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Total Energy -550.247224138\r\n", + "T00 ERR ... 2024-8-23 5:33:0 DIIs error 3.57983848831e-07\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Delta Etot -1.74509295903e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:3 Iteration 13 of 100" + "T00 ERR ... 2024-8-23 5:33:0 Iteration 13 of 100" ] }, { @@ -2081,11 +2069,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:3 Total Energy -550.247224138\r\n", - "T00 ERR ... 2024-8-16 5:18:3 DIIs error 3.53011642309e-07\r\n", - "T00 ERR ... 2024-8-16 5:18:3 Delta Etot -1.47792889038e-12\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Total Energy -550.247224138\r\n", + "T00 ERR ... 2024-8-23 5:33:0 DIIs error 3.53011643837e-07\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Delta Etot -2.95585778076e-12\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:3 Iteration 14 of 100" + "T00 ERR ... 2024-8-23 5:33:0 Iteration 14 of 100" ] }, { @@ -2093,13 +2081,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Total Energy -550.247224138\r\n", - "T00 ERR ... 2024-8-16 5:18:4 DIIs error 1.91539334912e-08\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Delta Etot -1.13686837722e-12\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Total Energy has converged to -1.13686838e-12[Ha] after 14 iterations. DIIS error is converged up to 1.91539335e-08\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Final Single Point Energy -550.247224138 Ha\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Final Local Exc contribution -36.7123112404 Ha\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Final Non Local Ex contribution -11.544596585 Ha\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Total Energy -550.247224138\r\n", + "T00 ERR ... 2024-8-23 5:33:0 DIIs error 1.91539338994e-08\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Delta Etot -4.54747350886e-13\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Total Energy has converged to -4.54747351e-13[Ha] after 14 iterations. DIIS error is converged up to 1.91539339e-08\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Final Single Point Energy -550.247224138 Ha\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Final Local Exc contribution -36.7123112404 Ha\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Final Non Local Ex contribution -11.544596585 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -88.9735977642\r\n", @@ -2159,17 +2147,17 @@ "T00 ERR ... 54 0 +1.6255476375\r\n", "T00 ERR ... 55 0 +1.8645718795\r\n", "T00 ERR ... 56 0 +1.9753651815\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=-0.198030594211\r\n", "\t\t dy=0.0453257610923\r\n", - "\t\t dz=-0.0833289023723\r\n", + "\t\t dz=-0.0833289023722\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:18:4 DFT calculation took 4.949071376 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:18:4 RPA level range [0:56]\r\n", - "T00 ERR ... 2024-8-16 5:18:4 GW level range [0:56]\r\n", - "T00 ERR ... 2024-8-16 5:18:4 BSE level range occ[0:21] virt[22:56]\r\n", + "T00 ERR ... 2024-8-23 5:33:0 DFT calculation took 4.995147593 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:33:0 RPA level range [0:56]\r\n", + "T00 ERR ... 2024-8-23 5:33:0 GW level range [0:56]\r\n", + "T00 ERR ... 2024-8-23 5:33:0 BSE level range occ[0:21] virt[22:56]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-16 5:18:4 BSE Hamiltonian has size 1540x1540\r\n", + "T00 ERR ... 2024-8-23 5:33:0 BSE Hamiltonian has size 1540x1540\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -2184,9 +2172,9 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Using 4 threads\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-16 5:18:4 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-23 5:33:0 Using 4 threads\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:33:0 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 7.2498 5.9987 6.9816\r\n", "T00 ERR ... 1 C 8.3941 5.2905 7.2231\r\n", "T00 ERR ... 2 S 9.4238 6.1259 8.2255\r\n", @@ -2196,20 +2184,12 @@ "T00 ERR ... 6 H 8.6517 4.3152 6.8421\r\n", "T00 ERR ... 7 H 8.6666 8.2851 8.9679\r\n", "T00 ERR ... 8 H 6.4528 7.9674 7.5999\r\n", - "T00 ERR ... 2024-8-16 5:18:4 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Filled DFT Basis of size 57\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Filled Auxbasis of size 310\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Calculating Mmn_beta (3-center-repulsion x orbitals) " - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Calculated Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-8-23 5:33:0 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Filled DFT Basis of size 57\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Filled Auxbasis of size 310\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Calculating Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -2217,7 +2197,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:33:0 Calculated Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -2225,8 +2205,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Calculated exchange-correlation expectation values " + "T00 ERR ... 2024-8-23 5:33:0 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -2234,8 +2213,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-23 5:33:0 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-23 5:33:0 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -2243,8 +2224,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:5 Not converged PQP states are:0\r\n", - "T00 ERR ... 2024-8-16 5:18:5 Increase the grid search interval\r\n", + "T00 ERR ... 2024-8-23 5:33:1 Not converged PQP states are:0\r\n", + "T00 ERR ... 2024-8-23 5:33:1 Increase the grid search interval\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.166439 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -88.9736 VXC = -4.8359 S-X = -7.2740 S-C = -9.1023 GWA = -100.5140\r\n", @@ -2303,9 +2284,16 @@ "T00 ERR ... Level = 53 DFT = +1.4354 VXC = -0.3729 S-X = -0.1223 S-C = -0.2214 GWA = +1.4646\r\n", "T00 ERR ... Level = 54 DFT = +1.6255 VXC = -0.3926 S-X = -0.1272 S-C = -0.0030 GWA = +1.8879\r\n", "T00 ERR ... Level = 55 DFT = +1.8646 VXC = -0.3876 S-X = -0.1147 S-C = +0.0032 GWA = +2.1406\r\n", - "T00 ERR ... Level = 56 DFT = +1.9754 VXC = -0.3803 S-X = -0.1060 S-C = -0.0467 GWA = +2.2030\r\n", - "T00 ERR ... 2024-8-16 5:18:5 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-16 5:18:5 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... Level = 56 DFT = +1.9754 VXC = -0.3803 S-X = -0.1060 S-C = -0.0467 GWA = +2.2030" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:33:1 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-23 5:33:1 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -100.514041 DQP = -100.514070 \r\n", "T00 ERR ... Level = 1 PQP = -10.514945 DQP = -10.515280 \r\n", @@ -2364,8 +2352,8 @@ "T00 ERR ... Level = 54 PQP = +1.887856 DQP = +1.948671 \r\n", "T00 ERR ... Level = 55 PQP = +2.140569 DQP = +2.151560 \r\n", "T00 ERR ... Level = 56 PQP = +2.202959 DQP = +2.219519 \r\n", - "T00 ERR ... 2024-8-16 5:18:5 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:18:5 GW calculation took 1.1166165 seconds." + "T00 ERR ... 2024-8-23 5:33:1 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:33:1 GW calculation took 1.178037336 seconds." ] }, { @@ -2373,12 +2361,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:5 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:18:5 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2024-8-16 5:18:5 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:18:5 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:18:5 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2024-8-16 5:18:5 iter\tSearch Space\tNorm" + "T00 ERR ... 2024-8-23 5:33:1 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:33:1 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2024-8-23 5:33:1 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:33:1 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:33:1 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2024-8-23 5:33:1 iter\tSearch Space\tNorm" ] }, { @@ -2386,7 +2374,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:5 0 200 \t 7.58e-02 \t 0.00% converged" + "T00 ERR ... 2024-8-23 5:33:2 0 200 \t 7.58e-02 \t 0.00% converged" ] }, { @@ -2394,7 +2382,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:6 1 310 \t 1.05e-02 \t 0.00% converged" + "T00 ERR ... 2024-8-23 5:33:2 1 310 \t 1.05e-02 \t 0.00% converged" ] }, { @@ -2402,7 +2390,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:7 2 420 \t 7.07e-04 \t 47.00% converged" + "T00 ERR ... 2024-8-23 5:33:3 2 420 \t 7.07e-04 \t 47.00% converged" ] }, { @@ -2410,12 +2398,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:8 3 479 \t 5.76e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:18:8 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:18:8-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:18:8- Davidson ran for 3.111549863secs.\r\n", - "T00 ERR ... 2024-8-16 5:18:8-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:18:8 Solved BSE for triplets " + "T00 ERR ... 2024-8-23 5:33:5 3 479 \t 5.76e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:33:5 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:33:5-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:33:5- Davidson ran for 3.083062568secs.\r\n", + "T00 ERR ... 2024-8-23 5:33:5-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:33:5 Solved BSE for triplets " ] }, { @@ -2427,13 +2415,13 @@ "T00 ERR ... T = 1 Omega = +3.800521430792 eV lamdba = +326.27 nm = +12.4571 = -8.6566\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 94.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 2 Omega = +4.694966966171 eV lamdba = +264.11 nm = +12.1025 = -7.4075\r\n", + "T00 ERR ... T = 2 Omega = +4.694966966170 eV lamdba = +264.11 nm = +12.1025 = -7.4075\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 94.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 3 Omega = +6.074096141471 eV lamdba = +204.15 nm = +14.0290 = -7.9549\r\n", + "T00 ERR ... T = 3 Omega = +6.074096141469 eV lamdba = +204.15 nm = +14.0290 = -7.9549\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 85.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 4 Omega = +6.651175902910 eV lamdba = +186.43 nm = +14.1721 = -7.5209\r\n", + "T00 ERR ... T = 4 Omega = +6.651175902909 eV lamdba = +186.43 nm = +14.1721 = -7.5209\r\n", "T00 ERR ... HOMO-1 -> LUMO+2 : 93.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 5 Omega = +7.119113565350 eV lamdba = +174.18 nm = +13.8290 = -6.7099\r\n", @@ -2445,10 +2433,10 @@ "T00 ERR ... T = 7 Omega = +7.692529905131 eV lamdba = +161.20 nm = +14.5810 = -6.8884\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +8.360415744465 eV lamdba = +148.32 nm = +14.8864 = -6.5260\r\n", + "T00 ERR ... T = 8 Omega = +8.360415744466 eV lamdba = +148.32 nm = +14.8864 = -6.5260\r\n", "T00 ERR ... HOMO-0 -> LUMO+3 : 66.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 9 Omega = +8.709150954951 eV lamdba = +142.38 nm = +15.7033 = -6.9942\r\n", + "T00 ERR ... T = 9 Omega = +8.709150954950 eV lamdba = +142.38 nm = +15.7033 = -6.9942\r\n", "T00 ERR ... HOMO-5 -> LUMO+0 : 89.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 10 Omega = +8.808130418322 eV lamdba = +140.78 nm = +15.2710 = -6.4628\r\n", @@ -2463,31 +2451,24 @@ "T00 ERR ... T = 13 Omega = +9.155621715267 eV lamdba = +135.44 nm = +15.0620 = -5.9063\r\n", "T00 ERR ... HOMO-1 -> LUMO+3 : 81.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 14 Omega = +9.268229054692 eV lamdba = +133.79 nm = +16.2244 = -6.9562\r\n", + "T00 ERR ... T = 14 Omega = +9.268229054691 eV lamdba = +133.79 nm = +16.2244 = -6.9562\r\n", "T00 ERR ... HOMO-3 -> LUMO+0 : 95.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 15 Omega = +9.310912859117 eV lamdba = +133.18 nm = +16.3019 = -6.9910\r\n", "T00 ERR ... HOMO-4 -> LUMO+0 : 80.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 16 Omega = +9.928530519145 eV lamdba = +124.89 nm = +17.1160 = -7.1874" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "T00 ERR ... T = 16 Omega = +9.928530519144 eV lamdba = +124.89 nm = +17.1160 = -7.1874\r\n", "T00 ERR ... HOMO-6 -> LUMO+0 : 85.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 17 Omega = +9.949243156792 eV lamdba = +124.63 nm = +16.2195 = -6.2702\r\n", "T00 ERR ... HOMO-0 -> LUMO+5 : 85.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 18 Omega = +10.372249697089 eV lamdba = +119.55 nm = +16.6600 = -6.2877\r\n", + "T00 ERR ... T = 18 Omega = +10.372249697088 eV lamdba = +119.55 nm = +16.6600 = -6.2877\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 76.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 19 Omega = +10.741780841210 eV lamdba = +115.44 nm = +17.3684 = -6.6266\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 20 Omega = +10.842252110403 eV lamdba = +114.37 nm = +17.5322 = -6.6899\r\n", + "T00 ERR ... T = 20 Omega = +10.842252110402 eV lamdba = +114.37 nm = +17.5322 = -6.6899\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 21 Omega = +10.842871536274 eV lamdba = +114.36 nm = +16.8598 = -6.0169\r\n", "T00 ERR ... HOMO-0 -> LUMO+6 : 77.7%\r\n", @@ -2495,20 +2476,20 @@ "T00 ERR ... T = 22 Omega = +10.871821171513 eV lamdba = +114.06 nm = +18.8968 = -8.0250\r\n", "T00 ERR ... HOMO-2 -> LUMO+4 : 54.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 23 Omega = +10.941563572003 eV lamdba = +113.33 nm = +17.8090 = -6.8674\r\n", + "T00 ERR ... T = 23 Omega = +10.941563572002 eV lamdba = +113.33 nm = +17.8090 = -6.8674\r\n", "T00 ERR ... HOMO-5 -> LUMO+2 : 92.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 24 Omega = +10.955429010709 eV lamdba = +113.19 nm = +17.2538 = -6.2984\r\n", + "T00 ERR ... T = 24 Omega = +10.955429010708 eV lamdba = +113.19 nm = +17.2538 = -6.2984\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 25 Omega = +11.145405777979 eV lamdba = +111.26 nm = +18.4633 = -7.3179\r\n", + "T00 ERR ... T = 25 Omega = +11.145405777978 eV lamdba = +111.26 nm = +18.4633 = -7.3179\r\n", "T00 ERR ... HOMO-4 -> LUMO+2 : 80.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 26 Omega = +11.282093256349 eV lamdba = +109.91 nm = +17.7995 = -6.5174\r\n", + "T00 ERR ... T = 26 Omega = +11.282093256350 eV lamdba = +109.91 nm = +17.7995 = -6.5174\r\n", "T00 ERR ... HOMO-5 -> LUMO+1 : 75.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 27 Omega = +11.453990337266 eV lamdba = +108.26 nm = +17.1892 = -5.7352\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 28 Omega = +11.466213322394 eV lamdba = +108.14 nm = +18.8876 = -7.4213\r\n", + "T00 ERR ... T = 28 Omega = +11.466213322395 eV lamdba = +108.14 nm = +18.8876 = -7.4213\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 57.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 29 Omega = +11.658865574140 eV lamdba = +106.36 nm = +20.0757 = -8.4168\r\n", @@ -2520,9 +2501,9 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 32 Omega = +11.931979773921 eV lamdba = +103.92 nm = +20.3555 = -8.4235\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 33 Omega = +12.071742757957 eV lamdba = +102.72 nm = +20.1423 = -8.0706\r\n", + "T00 ERR ... T = 33 Omega = +12.071742757958 eV lamdba = +102.72 nm = +20.1423 = -8.0706\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 34 Omega = +12.197608808939 eV lamdba = +101.66 nm = +19.0738 = -6.8762\r\n", + "T00 ERR ... T = 34 Omega = +12.197608808938 eV lamdba = +101.66 nm = +19.0738 = -6.8762\r\n", "T00 ERR ... HOMO-6 -> LUMO+2 : 71.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 35 Omega = +12.203319981638 eV lamdba = +101.61 nm = +19.7412 = -7.5378\r\n", @@ -2530,18 +2511,18 @@ "T00 ERR ... T = 36 Omega = +12.569565764215 eV lamdba = +98.65 nm = +19.4324 = -6.8629\r\n", "T00 ERR ... HOMO-6 -> LUMO+1 : 68.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 37 Omega = +12.665145910552 eV lamdba = +97.91 nm = +19.4992 = -6.8341\r\n", + "T00 ERR ... T = 37 Omega = +12.665145910553 eV lamdba = +97.91 nm = +19.4992 = -6.8341\r\n", "T00 ERR ... HOMO-5 -> LUMO+4 : 71.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 38 Omega = +12.755890120138 eV lamdba = +97.21 nm = +20.3321 = -7.5762\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 39 Omega = +13.039484787730 eV lamdba = +95.10 nm = +19.6598 = -6.6203\r\n", + "T00 ERR ... T = 39 Omega = +13.039484787731 eV lamdba = +95.10 nm = +19.6598 = -6.6203\r\n", "T00 ERR ... HOMO-0 -> LUMO+8 : 92.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 40 Omega = +13.102947112630 eV lamdba = +94.64 nm = +19.2979 = -6.1950\r\n", "T00 ERR ... HOMO-5 -> LUMO+3 : 52.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 41 Omega = +13.193096834034 eV lamdba = +93.99 nm = +20.5828 = -7.3897\r\n", + "T00 ERR ... T = 41 Omega = +13.193096834035 eV lamdba = +93.99 nm = +20.5828 = -7.3897\r\n", "T00 ERR ... HOMO-4 -> LUMO+4 : 60.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 42 Omega = +13.416005950061 eV lamdba = +92.43 nm = +19.6982 = -6.2822\r\n", @@ -2565,11 +2546,11 @@ "T00 ERR ... T = 48 Omega = +14.133680723328 eV lamdba = +87.73 nm = +21.0086 = -6.8749\r\n", "T00 ERR ... HOMO-9 -> LUMO+0 : 89.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 49 Omega = +14.229822331260 eV lamdba = +87.14 nm = +20.8462 = -6.6164\r\n", + "T00 ERR ... T = 49 Omega = +14.229822331261 eV lamdba = +87.14 nm = +20.8462 = -6.6164\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 50 Omega = +14.352398675231 eV lamdba = +86.40 nm = +20.1582 = -5.8058\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 51 Omega = +14.626321544760 eV lamdba = +84.78 nm = +20.3931 = -5.7668\r\n", + "T00 ERR ... T = 51 Omega = +14.626321544761 eV lamdba = +84.78 nm = +20.3931 = -5.7668\r\n", "T00 ERR ... HOMO-5 -> LUMO+5 : 87.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 52 Omega = +14.732968968493 eV lamdba = +84.16 nm = +20.5914 = -5.8585\r\n", @@ -2578,10 +2559,10 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 54 Omega = +14.797809421462 eV lamdba = +83.80 nm = +21.2423 = -6.4445\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 55 Omega = +14.977989879892 eV lamdba = +82.79 nm = +21.3991 = -6.4211\r\n", + "T00 ERR ... T = 55 Omega = +14.977989879891 eV lamdba = +82.79 nm = +21.3991 = -6.4211\r\n", "T00 ERR ... HOMO-0 -> LUMO+9 : 91.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 56 Omega = +15.033548768186 eV lamdba = +82.48 nm = +21.7466 = -6.7131\r\n", + "T00 ERR ... T = 56 Omega = +15.033548768185 eV lamdba = +82.48 nm = +21.7466 = -6.7131\r\n", "T00 ERR ... HOMO-7 -> LUMO+2 : 89.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 57 Omega = +15.218372685490 eV lamdba = +81.48 nm = +21.1969 = -5.9785\r\n", @@ -2592,7 +2573,7 @@ "T00 ERR ... T = 59 Omega = +15.501427404868 eV lamdba = +79.99 nm = +22.1254 = -6.6240\r\n", "T00 ERR ... HOMO-7 -> LUMO+1 : 64.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 60 Omega = +15.528998248809 eV lamdba = +79.85 nm = +21.1314 = -5.6024\r\n", + "T00 ERR ... T = 60 Omega = +15.528998248808 eV lamdba = +79.85 nm = +21.1314 = -5.6024\r\n", "T00 ERR ... HOMO-5 -> LUMO+6 : 72.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 61 Omega = +15.663952593306 eV lamdba = +79.16 nm = +21.7980 = -6.1341\r\n", @@ -2601,16 +2582,16 @@ "T00 ERR ... T = 62 Omega = +15.742997432177 eV lamdba = +78.77 nm = +21.7923 = -6.0493\r\n", "T00 ERR ... HOMO-4 -> LUMO+7 : 54.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 63 Omega = +15.764371834034 eV lamdba = +78.66 nm = +21.8317 = -6.0673\r\n", + "T00 ERR ... T = 63 Omega = +15.764371834033 eV lamdba = +78.66 nm = +21.8317 = -6.0673\r\n", "T00 ERR ... HOMO-3 -> LUMO+7 : 59.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 64 Omega = +15.895014330043 eV lamdba = +78.01 nm = +22.8397 = -6.9447\r\n", "T00 ERR ... HOMO-2 -> LUMO+8 : 88.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 65 Omega = +15.969211519635 eV lamdba = +77.65 nm = +22.6676 = -6.6984\r\n", + "T00 ERR ... T = 65 Omega = +15.969211519634 eV lamdba = +77.65 nm = +22.6676 = -6.6984\r\n", "T00 ERR ... HOMO-9 -> LUMO+2 : 65.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 66 Omega = +16.213130126460 eV lamdba = +76.48 nm = +22.9353 = -6.7222\r\n", + "T00 ERR ... T = 66 Omega = +16.213130126459 eV lamdba = +76.48 nm = +22.9353 = -6.7222\r\n", "T00 ERR ... HOMO-8 -> LUMO+2 : 88.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 67 Omega = +16.343398782912 eV lamdba = +75.87 nm = +22.5044 = -6.1610\r\n", @@ -2619,34 +2600,34 @@ "T00 ERR ... T = 68 Omega = +16.371486940924 eV lamdba = +75.74 nm = +23.0796 = -6.7081\r\n", "T00 ERR ... HOMO-9 -> LUMO+1 : 80.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 69 Omega = +16.587978914075 eV lamdba = +74.75 nm = +22.1840 = -5.5961\r\n", + "T00 ERR ... T = 69 Omega = +16.587978914074 eV lamdba = +74.75 nm = +22.1840 = -5.5961\r\n", "T00 ERR ... HOMO-6 -> LUMO+6 : 63.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 70 Omega = +16.608064052573 eV lamdba = +74.66 nm = +24.1053 = -7.4973\r\n", + "T00 ERR ... T = 70 Omega = +16.608064052572 eV lamdba = +74.66 nm = +24.1053 = -7.4973\r\n", "T00 ERR ... HOMO-1 -> LUMO+10 : 79.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 71 Omega = +16.624358781249 eV lamdba = +74.59 nm = +23.1231 = -6.4988\r\n", + "T00 ERR ... T = 71 Omega = +16.624358781250 eV lamdba = +74.59 nm = +23.1231 = -6.4988\r\n", "T00 ERR ... HOMO-8 -> LUMO+1 : 87.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 72 Omega = +17.063848558634 eV lamdba = +72.67 nm = +24.0548 = -6.9910\r\n", "T00 ERR ... HOMO-5 -> LUMO+8 : 54.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 73 Omega = +17.081968649523 eV lamdba = +72.59 nm = +23.6659 = -6.5839\r\n", + "T00 ERR ... T = 73 Omega = +17.081968649522 eV lamdba = +72.59 nm = +23.6659 = -6.5839\r\n", "T00 ERR ... HOMO-0 -> LUMO+10 : 94.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 74 Omega = +17.140387510644 eV lamdba = +72.34 nm = +23.6413 = -6.5010\r\n", + "T00 ERR ... T = 74 Omega = +17.140387510645 eV lamdba = +72.34 nm = +23.6413 = -6.5010\r\n", "T00 ERR ... HOMO-7 -> LUMO+4 : 50.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 75 Omega = +17.248940274869 eV lamdba = +71.89 nm = +22.7316 = -5.4827\r\n", "T00 ERR ... HOMO-7 -> LUMO+3 : 66.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 76 Omega = +17.360232716292 eV lamdba = +71.43 nm = +24.3859 = -7.0256\r\n", + "T00 ERR ... T = 76 Omega = +17.360232716293 eV lamdba = +71.43 nm = +24.3859 = -7.0256\r\n", "T00 ERR ... HOMO-4 -> LUMO+8 : 65.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 77 Omega = +17.398769255095 eV lamdba = +71.27 nm = +24.0911 = -6.6924\r\n", "T00 ERR ... HOMO-3 -> LUMO+8 : 64.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 78 Omega = +17.619100759616 eV lamdba = +70.38 nm = +24.6677 = -7.0486\r\n", + "T00 ERR ... T = 78 Omega = +17.619100759617 eV lamdba = +70.38 nm = +24.6677 = -7.0486\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 79 Omega = +17.784924527356 eV lamdba = +69.72 nm = +24.5688 = -6.7839\r\n", "T00 ERR ... \r\n", @@ -2655,7 +2636,7 @@ "T00 ERR ... T = 81 Omega = +18.110269417837 eV lamdba = +68.47 nm = +24.3473 = -6.2370\r\n", "T00 ERR ... HOMO-0 -> LUMO+11 : 66.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 82 Omega = +18.191148135732 eV lamdba = +68.17 nm = +25.1044 = -6.9133\r\n", + "T00 ERR ... T = 82 Omega = +18.191148135731 eV lamdba = +68.17 nm = +25.1044 = -6.9133\r\n", "T00 ERR ... HOMO-1 -> LUMO+11 : 50.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 83 Omega = +18.198838472261 eV lamdba = +68.14 nm = +24.4910 = -6.2922\r\n", @@ -2667,7 +2648,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 86 Omega = +18.445772781100 eV lamdba = +67.22 nm = +25.0497 = -6.6039\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 87 Omega = +18.562555148603 eV lamdba = +66.80 nm = +26.6807 = -8.1182\r\n", + "T00 ERR ... T = 87 Omega = +18.562555148602 eV lamdba = +66.80 nm = +26.6807 = -8.1182\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 88 Omega = +18.575007133568 eV lamdba = +66.76 nm = +24.8250 = -6.2500\r\n", "T00 ERR ... \r\n", @@ -2676,21 +2657,21 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 90 Omega = +18.988244029255 eV lamdba = +65.30 nm = +25.0036 = -6.0154\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 91 Omega = +19.006409130893 eV lamdba = +65.24 nm = +25.1025 = -6.0961\r\n", + "T00 ERR ... T = 91 Omega = +19.006409130892 eV lamdba = +65.24 nm = +25.1025 = -6.0961\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 92 Omega = +19.012109497130 eV lamdba = +65.22 nm = +25.7439 = -6.7318\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 93 Omega = +19.214954330979 eV lamdba = +64.53 nm = +25.8376 = -6.6226\r\n", + "T00 ERR ... T = 93 Omega = +19.214954330978 eV lamdba = +64.53 nm = +25.8376 = -6.6226\r\n", "T00 ERR ... HOMO-5 -> LUMO+9 : 71.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 94 Omega = +19.358225650150 eV lamdba = +64.06 nm = +25.4621 = -6.1038\r\n", + "T00 ERR ... T = 94 Omega = +19.358225650151 eV lamdba = +64.06 nm = +25.4621 = -6.1038\r\n", "T00 ERR ... HOMO-8 -> LUMO+5 : 60.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 95 Omega = +19.516935149282 eV lamdba = +63.53 nm = +26.2338 = -6.7169\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 96 Omega = +19.559910452612 eV lamdba = +63.39 nm = +26.2950 = -6.7351\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 97 Omega = +19.772263980150 eV lamdba = +62.71 nm = +25.6089 = -5.8366\r\n", + "T00 ERR ... T = 97 Omega = +19.772263980151 eV lamdba = +62.71 nm = +25.6089 = -5.8366\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 98 Omega = +19.848681272948 eV lamdba = +62.47 nm = +26.8918 = -7.0431\r\n", "T00 ERR ... HOMO-0 -> LUMO+14 : 57.1%\r\n", @@ -2698,15 +2679,15 @@ "T00 ERR ... T = 99 Omega = +19.860797635325 eV lamdba = +62.43 nm = +26.1548 = -6.2940\r\n", "T00 ERR ... HOMO-0 -> LUMO+12 : 95.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 100 Omega = +20.010629463153 eV lamdba = +61.97 nm = +26.9445 = -6.9339\r\n", + "T00 ERR ... T = 100 Omega = +20.010629463152 eV lamdba = +61.97 nm = +26.9445 = -6.9339\r\n", "T00 ERR ... HOMO-1 -> LUMO+13 : 87.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:8 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:18:8 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2024-8-16 5:18:8 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:18:8 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:18:8 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2024-8-16 5:18:8 iter\tSearch Space\tNorm" + "T00 ERR ... 2024-8-23 5:33:5 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:33:5 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2024-8-23 5:33:5 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:33:5 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:33:5 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2024-8-23 5:33:5 iter\tSearch Space\tNorm" ] }, { @@ -2714,7 +2695,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:9 0 200 \t 2.30e-01 \t 0.00% converged" + "T00 ERR ... 2024-8-23 5:33:5 0 200 \t 2.30e-01 \t 0.00% converged" ] }, { @@ -2722,7 +2703,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:9 1 310 \t 1.39e-02 \t 0.00% converged" + "T00 ERR ... 2024-8-23 5:33:6 1 310 \t 1.39e-02 \t 0.00% converged" ] }, { @@ -2730,7 +2711,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:10 2 420 \t 8.64e-04 \t 48.00% converged" + "T00 ERR ... 2024-8-23 5:33:7 2 420 \t 8.64e-04 \t 48.00% converged" ] }, { @@ -2738,12 +2719,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:12 3 478 \t 6.21e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:18:12-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:18:12- Davidson ran for 3.360098509secs.\r\n", - "T00 ERR ... 2024-8-16 5:18:12-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Solved BSE for singlets " + "T00 ERR ... 2024-8-23 5:33:8 3 478 \t 6.21e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:33:8 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:33:8-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:33:8- Davidson ran for 3.370443883secs.\r\n", + "T00 ERR ... 2024-8-23 5:33:8-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:33:8 Solved BSE for singlets " ] }, { @@ -2765,27 +2746,27 @@ "T00 ERR ... HOMO-0 -> LUMO+1 : 96.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +7.681559754154 eV lamdba = +161.43 nm = +14.0648 = +0.3745 = -6.7578\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0000 dy = -0.0013 dz = -0.0007 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0000 dy = +0.0013 dz = +0.0007 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 98.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +8.275900856601 eV lamdba = +149.83 nm = +14.6129 = +0.5051 = -6.8420\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1058 dy = -0.1054 dz = +0.1973 |d|^2 = +0.0612 f = +0.0124\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1058 dy = +0.1054 dz = -0.1973 |d|^2 = +0.0612 f = +0.0124\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 95.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 6 Omega = +8.358955903604 eV lamdba = +148.34 nm = +14.5446 = +1.0457 = -7.2313\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -1.0896 dy = +0.2483 dz = -0.4566 |d|^2 = +1.4574 f = +0.2985\r\n", + "T00 ERR ... S = 6 Omega = +8.358955903602 eV lamdba = +148.34 nm = +14.5446 = +1.0457 = -7.2313\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +1.0896 dy = -0.2483 dz = +0.4566 |d|^2 = +1.4574 f = +0.2985\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 79.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 7 Omega = +8.565727381822 eV lamdba = +144.76 nm = +14.5648 = +0.8880 = -6.8871\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0017 dy = +0.6182 dz = +0.3308 |d|^2 = +0.4916 f = +0.1032\r\n", + "T00 ERR ... S = 7 Omega = +8.565727381820 eV lamdba = +144.76 nm = +14.5648 = +0.8880 = -6.8871\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0017 dy = -0.6182 dz = -0.3308 |d|^2 = +0.4916 f = +0.1032\r\n", "T00 ERR ... HOMO-1 -> LUMO+2 : 93.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +8.847610149338 eV lamdba = +140.15 nm = +14.6677 = +0.2891 = -6.1092\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0001 dy = +0.0002 dz = -0.0000 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+3 : 88.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 9 Omega = +9.080373076563 eV lamdba = +136.56 nm = +15.3334 = +0.1936 = -6.4467\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0004 dy = +0.0001 dz = +0.0002 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 9 Omega = +9.080373076564 eV lamdba = +136.56 nm = +15.3334 = +0.1936 = -6.4467\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0004 dy = -0.0001 dz = -0.0002 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+4 : 86.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 10 Omega = +9.305117626673 eV lamdba = +133.26 nm = +14.8998 = +0.1243 = -5.7190\r\n", @@ -2808,89 +2789,89 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4254 dy = -0.0968 dz = +0.1777 |d|^2 = +0.2219 f = +0.0551\r\n", "T00 ERR ... HOMO-5 -> LUMO+0 : 88.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 15 Omega = +10.345171461641 eV lamdba = +119.86 nm = +16.9298 = +0.3284 = -6.9130\r\n", + "T00 ERR ... S = 15 Omega = +10.345171461640 eV lamdba = +119.86 nm = +16.9298 = +0.3284 = -6.9130\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0015 dy = -0.0006 dz = -0.0010 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-6 -> LUMO+0 : 75.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 16 Omega = +10.380202448275 eV lamdba = +119.46 nm = +16.0851 = +0.3185 = -6.0234\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0079 dy = -0.0072 dz = +0.0134 |d|^2 = +0.0003 f = +0.0001\r\n", + "T00 ERR ... S = 16 Omega = +10.380202448276 eV lamdba = +119.46 nm = +16.0851 = +0.3185 = -6.0234\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0079 dy = +0.0072 dz = -0.0134 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... HOMO-0 -> LUMO+5 : 91.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 17 Omega = +10.532185529373 eV lamdba = +117.73 nm = +16.6662 = +0.1361 = -6.2701\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0024 dy = -0.0018 dz = -0.0023 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 17 Omega = +10.532185529372 eV lamdba = +117.73 nm = +16.6662 = +0.1361 = -6.2701\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0024 dy = +0.0018 dz = +0.0023 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 69.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 18 Omega = +10.961111829457 eV lamdba = +113.13 nm = +16.3750 = +0.0439 = -5.4577\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0002 dy = +0.0024 dz = +0.0013 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0002 dy = -0.0024 dz = -0.0013 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+5 : 96.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 19 Omega = +11.006265568913 eV lamdba = +112.66 nm = +17.2087 = +1.1841 = -7.3866\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0036 dy = +0.8918 dz = +0.4769 |d|^2 = +1.0228 f = +0.2758\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0036 dy = -0.8918 dz = -0.4769 |d|^2 = +1.0228 f = +0.2758\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 86.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 20 Omega = +11.155437435171 eV lamdba = +111.16 nm = +16.8796 = +0.1941 = -5.9183\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0178 dy = -0.0150 dz = +0.0335 |d|^2 = +0.0017 f = +0.0005\r\n", "T00 ERR ... HOMO-0 -> LUMO+6 : 87.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 21 Omega = +11.354888643567 eV lamdba = +109.20 nm = +18.0610 = +0.4008 = -7.1069\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0002 dy = -0.0015 dz = -0.0008 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 21 Omega = +11.354888643566 eV lamdba = +109.20 nm = +18.0610 = +0.4008 = -7.1069\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0002 dy = +0.0015 dz = +0.0008 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-3 -> LUMO+2 : 76.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 22 Omega = +11.437094056819 eV lamdba = +108.42 nm = +17.2404 = +0.3927 = -6.1960\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0001 dy = +0.0006 dz = +0.0005 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 22 Omega = +11.437094056818 eV lamdba = +108.42 nm = +17.2404 = +0.3927 = -6.1960\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0001 dy = -0.0006 dz = -0.0005 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+7 : 75.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 23 Omega = +11.638173234495 eV lamdba = +106.55 nm = +17.8946 = +0.3355 = -6.5919\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0045 dy = +0.0005 dz = -0.0022 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0045 dy = -0.0005 dz = +0.0022 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-5 -> LUMO+1 : 91.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 24 Omega = +11.732444595896 eV lamdba = +105.69 nm = +17.2225 = +0.2548 = -5.7449\r\n", + "T00 ERR ... S = 24 Omega = +11.732444595895 eV lamdba = +105.69 nm = +17.2225 = +0.2548 = -5.7449\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0081 dy = -0.0068 dz = +0.0127 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... HOMO-1 -> LUMO+6 : 73.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 25 Omega = +11.734880568887 eV lamdba = +105.67 nm = +18.1891 = +0.4068 = -6.8610\r\n", + "T00 ERR ... S = 25 Omega = +11.734880568886 eV lamdba = +105.67 nm = +18.1891 = +0.4068 = -6.8610\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0919 dy = -0.0852 dz = +0.1709 |d|^2 = +0.0449 f = +0.0129\r\n", "T00 ERR ... HOMO-4 -> LUMO+2 : 74.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 26 Omega = +11.995510740547 eV lamdba = +103.37 nm = +17.5211 = +0.2257 = -5.7513\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0826 dy = +0.0710 dz = -0.1572 |d|^2 = +0.0366 f = +0.0107\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0826 dy = -0.0710 dz = +0.1572 |d|^2 = +0.0366 f = +0.0107\r\n", "T00 ERR ... HOMO-1 -> LUMO+7 : 86.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 27 Omega = +12.032056653077 eV lamdba = +103.06 nm = +18.3251 = +0.8029 = -7.0959\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0071 dy = +0.1867 dz = +0.0851 |d|^2 = +0.0421 f = +0.0124\r\n", + "T00 ERR ... S = 27 Omega = +12.032056653076 eV lamdba = +103.06 nm = +18.3251 = +0.8029 = -7.0959\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0071 dy = -0.1867 dz = -0.0851 |d|^2 = +0.0421 f = +0.0124\r\n", "T00 ERR ... HOMO-5 -> LUMO+2 : 88.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 28 Omega = +12.050707029810 eV lamdba = +102.90 nm = +17.9128 = +0.3947 = -6.2568\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0545 dy = +0.0129 dz = -0.0233 |d|^2 = +0.0037 f = +0.0011\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0545 dy = -0.0129 dz = +0.0233 |d|^2 = +0.0037 f = +0.0011\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 58.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 29 Omega = +12.371078112666 eV lamdba = +100.23 nm = +18.1242 = +0.3464 = -6.0996\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.3708 dy = +0.0844 dz = -0.1555 |d|^2 = +0.1688 f = +0.0511\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 30 Omega = +12.410152042693 eV lamdba = +99.92 nm = +18.4759 = +0.3072 = -6.3729\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0012 dy = -0.1348 dz = -0.0727 |d|^2 = +0.0235 f = +0.0071\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0012 dy = +0.1348 dz = +0.0727 |d|^2 = +0.0235 f = +0.0071\r\n", "T00 ERR ... HOMO-3 -> LUMO+1 : 90.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 31 Omega = +12.529724263560 eV lamdba = +98.96 nm = +19.0212 = +0.2823 = -6.7738\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0321 dy = +0.0293 dz = -0.0569 |d|^2 = +0.0051 f = +0.0016\r\n", + "T00 ERR ... S = 31 Omega = +12.529724263559 eV lamdba = +98.96 nm = +19.0212 = +0.2823 = -6.7738\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0321 dy = -0.0293 dz = +0.0569 |d|^2 = +0.0051 f = +0.0016\r\n", "T00 ERR ... HOMO-6 -> LUMO+2 : 83.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 32 Omega = +13.031157884288 eV lamdba = +95.16 nm = +19.0116 = +0.5672 = -6.5476\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8987 dy = +0.2055 dz = -0.3772 |d|^2 = +0.9922 f = +0.3168\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8987 dy = -0.2055 dz = +0.3772 |d|^2 = +0.9922 f = +0.3168\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 33 Omega = +13.196624088842 eV lamdba = +93.96 nm = +19.0341 = +0.2796 = -6.1171\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0510 dy = +0.0297 dz = -0.0701 |d|^2 = +0.0084 f = +0.0027\r\n", "T00 ERR ... HOMO-5 -> LUMO+3 : 66.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 34 Omega = +13.218258725211 eV lamdba = +93.81 nm = +19.1141 = +0.9014 = -6.7973\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8633 dy = +0.1979 dz = -0.3641 |d|^2 = +0.9170 f = +0.2970\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8633 dy = -0.1979 dz = +0.3641 |d|^2 = +0.9170 f = +0.2970\r\n", "T00 ERR ... HOMO-6 -> LUMO+1 : 51.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 35 Omega = +13.457047828836 eV lamdba = +92.15 nm = +19.4582 = +0.2947 = -6.2959\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0501 dy = +0.0275 dz = -0.0557 |d|^2 = +0.0064 f = +0.0021\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0501 dy = -0.0275 dz = +0.0557 |d|^2 = +0.0064 f = +0.0021\r\n", "T00 ERR ... HOMO-5 -> LUMO+4 : 52.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 36 Omega = +13.490151810182 eV lamdba = +91.92 nm = +19.6582 = +0.3693 = -6.5374\r\n", + "T00 ERR ... S = 36 Omega = +13.490151810183 eV lamdba = +91.92 nm = +19.6582 = +0.3693 = -6.5374\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0000 dy = -0.0001 dz = -0.0003 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+8 : 98.1%\r\n", "T00 ERR ... \r\n", @@ -2899,7 +2880,7 @@ "T00 ERR ... HOMO-2 -> LUMO+5 : 50.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 38 Omega = +13.587222121226 eV lamdba = +91.26 nm = +19.2775 = +0.7051 = -6.3954\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.9283 dy = +0.2115 dz = -0.3895 |d|^2 = +1.0582 f = +0.3522\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9283 dy = -0.2115 dz = +0.3895 |d|^2 = +1.0582 f = +0.3522\r\n", "T00 ERR ... HOMO-3 -> LUMO+3 : 90.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 39 Omega = +13.696396050091 eV lamdba = +90.53 nm = +19.8132 = +0.4023 = -6.5191\r\n", @@ -2910,14 +2891,14 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0019 dy = +0.1569 dz = +0.0832 |d|^2 = +0.0316 f = +0.0107\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 41 Omega = +13.838303499686 eV lamdba = +89.61 nm = +19.8423 = +0.2382 = -6.2422\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0081 dy = +0.0045 dz = +0.0224 |d|^2 = +0.0006 f = +0.0002\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0081 dy = -0.0045 dz = -0.0224 |d|^2 = +0.0006 f = +0.0002\r\n", "T00 ERR ... HOMO-1 -> LUMO+8 : 84.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 42 Omega = +14.107197557261 eV lamdba = +87.90 nm = +20.0059 = +0.5217 = -6.4204\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.9796 dy = +0.2243 dz = -0.4116 |d|^2 = +1.1793 f = +0.4076\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9796 dy = -0.2243 dz = +0.4116 |d|^2 = +1.1793 f = +0.4076\r\n", "T00 ERR ... HOMO-3 -> LUMO+4 : 88.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 43 Omega = +14.229723389708 eV lamdba = +87.14 nm = +20.1729 = +0.7097 = -6.6528\r\n", + "T00 ERR ... S = 43 Omega = +14.229723389709 eV lamdba = +87.14 nm = +20.1729 = +0.7097 = -6.6528\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0036 dy = +0.9747 dz = +0.5200 |d|^2 = +1.2205 f = +0.4255\r\n", "T00 ERR ... HOMO-4 -> LUMO+4 : 81.0%\r\n", "T00 ERR ... \r\n", @@ -2925,16 +2906,16 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0058 dy = +1.3423 dz = +0.7193 |d|^2 = +2.3193 f = +0.8183\r\n", "T00 ERR ... HOMO-6 -> LUMO+3 : 68.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 45 Omega = +14.597323063059 eV lamdba = +84.95 nm = +19.8760 = +0.2609 = -5.5396\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0022 dy = -0.3782 dz = -0.2029 |d|^2 = +0.1842 f = +0.0659\r\n", + "T00 ERR ... S = 45 Omega = +14.597323063058 eV lamdba = +84.95 nm = +19.8760 = +0.2609 = -5.5396\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0022 dy = +0.3782 dz = +0.2029 |d|^2 = +0.1842 f = +0.0659\r\n", "T00 ERR ... HOMO-2 -> LUMO+6 : 76.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 46 Omega = +14.644745879643 eV lamdba = +84.67 nm = +20.8299 = +0.3044 = -6.4895\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0010 dy = +0.0008 dz = -0.0000 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0010 dy = -0.0008 dz = +0.0000 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-9 -> LUMO+0 : 91.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 47 Omega = +14.764532294447 eV lamdba = +83.99 nm = +20.7550 = +0.5193 = -6.5098\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0063 dy = -0.5688 dz = -0.3068 |d|^2 = +0.4177 f = +0.1511\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0063 dy = +0.5688 dz = +0.3068 |d|^2 = +0.4177 f = +0.1511\r\n", "T00 ERR ... HOMO-6 -> LUMO+4 : 64.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 48 Omega = +14.775361319290 eV lamdba = +83.92 nm = +20.1449 = +0.3160 = -5.6856\r\n", @@ -2945,15 +2926,15 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0198 dy = -0.0152 dz = +0.0035 |d|^2 = +0.0006 f = +0.0002\r\n", "T00 ERR ... HOMO-5 -> LUMO+5 : 90.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 50 Omega = +14.931630723563 eV lamdba = +83.05 nm = +21.0548 = +0.4280 = -6.5512\r\n", + "T00 ERR ... S = 50 Omega = +14.931630723562 eV lamdba = +83.05 nm = +21.0548 = +0.4280 = -6.5512\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1656 dy = +0.1646 dz = -0.3069 |d|^2 = +0.1487 f = +0.0544\r\n", "T00 ERR ... HOMO-8 -> LUMO+0 : 65.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 51 Omega = +15.192869086358 eV lamdba = +81.62 nm = +20.7684 = +0.4073 = -5.9828\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0014 dy = -0.3054 dz = -0.1640 |d|^2 = +0.1202 f = +0.0447\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0014 dy = +0.3054 dz = +0.1640 |d|^2 = +0.1202 f = +0.0447\r\n", "T00 ERR ... HOMO-3 -> LUMO+5 : 83.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 52 Omega = +15.241705283514 eV lamdba = +81.36 nm = +20.8551 = +0.4309 = -6.0443\r\n", + "T00 ERR ... S = 52 Omega = +15.241705283515 eV lamdba = +81.36 nm = +20.8551 = +0.4309 = -6.0443\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4825 dy = +0.1098 dz = -0.2025 |d|^2 = +0.2859 f = +0.1067\r\n", "T00 ERR ... HOMO-4 -> LUMO+5 : 94.7%\r\n", "T00 ERR ... \r\n", @@ -2961,28 +2942,28 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1454 dy = -0.1438 dz = +0.2680 |d|^2 = +0.1137 f = +0.0428\r\n", "T00 ERR ... HOMO-0 -> LUMO+9 : 71.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 54 Omega = +15.389211815204 eV lamdba = +80.58 nm = +21.6996 = +0.2628 = -6.5732\r\n", + "T00 ERR ... S = 54 Omega = +15.389211815203 eV lamdba = +80.58 nm = +21.6996 = +0.2628 = -6.5732\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0001 dy = -0.0174 dz = -0.0089 |d|^2 = +0.0004 f = +0.0001\r\n", "T00 ERR ... HOMO-7 -> LUMO+2 : 80.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 55 Omega = +15.489270308202 eV lamdba = +80.06 nm = +21.4245 = +0.8508 = -6.7859\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0049 dy = -1.2911 dz = -0.6897 |d|^2 = +2.1426 f = +0.8131\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0049 dy = +1.2911 dz = +0.6897 |d|^2 = +2.1426 f = +0.8131\r\n", "T00 ERR ... HOMO-3 -> LUMO+6 : 81.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 56 Omega = +15.635680589537 eV lamdba = +79.31 nm = +21.3143 = +0.1649 = -5.8436\r\n", + "T00 ERR ... S = 56 Omega = +15.635680589536 eV lamdba = +79.31 nm = +21.3143 = +0.1649 = -5.8436\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0108 dy = +0.0152 dz = +0.0143 |d|^2 = +0.0006 f = +0.0002\r\n", "T00 ERR ... HOMO-5 -> LUMO+6 : 53.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 57 Omega = +15.767401978126 eV lamdba = +78.64 nm = +21.5448 = +0.4577 = -6.2352\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0245 dy = -0.0005 dz = -0.0136 |d|^2 = +0.0008 f = +0.0003\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0245 dy = +0.0005 dz = +0.0136 |d|^2 = +0.0008 f = +0.0003\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 61.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 58 Omega = +15.834088721770 eV lamdba = +78.31 nm = +21.5459 = +0.6456 = -6.3574\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5748 dy = +0.1298 dz = -0.2398 |d|^2 = +0.4047 f = +0.1570\r\n", + "T00 ERR ... S = 58 Omega = +15.834088721771 eV lamdba = +78.31 nm = +21.5459 = +0.6456 = -6.3574\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5748 dy = -0.1298 dz = +0.2398 |d|^2 = +0.4047 f = +0.1570\r\n", "T00 ERR ... HOMO-4 -> LUMO+6 : 70.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 59 Omega = +15.979461296499 eV lamdba = +77.60 nm = +21.3088 = +0.2473 = -5.5766\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1045 dy = -0.0888 dz = +0.2123 |d|^2 = +0.0639 f = +0.0250\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1045 dy = +0.0888 dz = -0.2123 |d|^2 = +0.0639 f = +0.0250\r\n", "T00 ERR ... HOMO-5 -> LUMO+7 : 90.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 60 Omega = +16.182863123890 eV lamdba = +76.62 nm = +22.0596 = +0.7986 = -6.6753\r\n", @@ -3001,31 +2982,31 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0045 dy = +0.7977 dz = +0.4232 |d|^2 = +0.8154 f = +0.3252\r\n", "T00 ERR ... HOMO-4 -> LUMO+7 : 58.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 64 Omega = +16.682082184781 eV lamdba = +74.33 nm = +22.9054 = +0.4007 = -6.6240\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0006 dy = -0.0002 dz = -0.0007 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 64 Omega = +16.682082184780 eV lamdba = +74.33 nm = +22.9054 = +0.4007 = -6.6240\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0006 dy = +0.0002 dz = +0.0007 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-8 -> LUMO+2 : 96.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 65 Omega = +16.792823453934 eV lamdba = +73.84 nm = +22.2099 = +0.2556 = -5.6726\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.7393 dy = +0.1693 dz = -0.3095 |d|^2 = +0.6710 f = +0.2761\r\n", + "T00 ERR ... S = 65 Omega = +16.792823453933 eV lamdba = +73.84 nm = +22.2099 = +0.2556 = -5.6726\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.7393 dy = -0.1693 dz = +0.3095 |d|^2 = +0.6710 f = +0.2761\r\n", "T00 ERR ... HOMO-6 -> LUMO+6 : 80.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 66 Omega = +16.955386049351 eV lamdba = +73.13 nm = +22.6553 = +0.3785 = -6.0784\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0016 dy = -0.0297 dz = -0.0164 |d|^2 = +0.0012 f = +0.0005\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0016 dy = +0.0297 dz = +0.0164 |d|^2 = +0.0012 f = +0.0005\r\n", "T00 ERR ... HOMO-6 -> LUMO+7 : 64.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 67 Omega = +16.973898716272 eV lamdba = +73.05 nm = +22.7832 = +0.5101 = -6.3193\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6473 dy = +0.1472 dz = -0.2702 |d|^2 = +0.5137 f = +0.2136\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6473 dy = -0.1472 dz = +0.2702 |d|^2 = +0.5137 f = +0.2136\r\n", "T00 ERR ... HOMO-2 -> LUMO+8 : 59.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 68 Omega = +17.207005664713 eV lamdba = +72.06 nm = +23.0521 = +0.4690 = -6.3142\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0013 dy = +0.0582 dz = +0.0332 |d|^2 = +0.0045 f = +0.0019\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0013 dy = -0.0582 dz = -0.0332 |d|^2 = +0.0045 f = +0.0019\r\n", "T00 ERR ... HOMO-8 -> LUMO+1 : 76.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 69 Omega = +17.284934242965 eV lamdba = +71.74 nm = +23.2221 = +0.9927 = -6.9299\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1774 dy = -0.1777 dz = +0.3373 |d|^2 = +0.1768 f = +0.0749\r\n", + "T00 ERR ... S = 69 Omega = +17.284934242964 eV lamdba = +71.74 nm = +23.2221 = +0.9927 = -6.9299\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1774 dy = +0.1777 dz = -0.3373 |d|^2 = +0.1768 f = +0.0749\r\n", "T00 ERR ... HOMO-9 -> LUMO+2 : 72.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 70 Omega = +17.334356736328 eV lamdba = +71.53 nm = +23.6184 = +0.2016 = -6.4856\r\n", + "T00 ERR ... S = 70 Omega = +17.334356736327 eV lamdba = +71.53 nm = +23.6184 = +0.2016 = -6.4856\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0003 dy = -0.0004 dz = +0.0006 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+10 : 97.2%\r\n", "T00 ERR ... \r\n", @@ -3033,55 +3014,55 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4693 dy = +0.1070 dz = -0.1962 |d|^2 = +0.2702 f = +0.1155\r\n", "T00 ERR ... HOMO-7 -> LUMO+3 : 76.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 72 Omega = +17.506559564602 eV lamdba = +70.83 nm = +23.4276 = +0.5777 = -6.4987\r\n", + "T00 ERR ... S = 72 Omega = +17.506559564603 eV lamdba = +70.83 nm = +23.4276 = +0.5777 = -6.4987\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6554 dy = -0.1498 dz = +0.2747 |d|^2 = +0.5274 f = +0.2262\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 73 Omega = +17.658448328797 eV lamdba = +70.22 nm = +23.9655 = +0.4733 = -6.7804\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0208 dy = +0.0073 dz = -0.0351 |d|^2 = +0.0017 f = +0.0007\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0208 dy = -0.0073 dz = +0.0351 |d|^2 = +0.0017 f = +0.0007\r\n", "T00 ERR ... HOMO-5 -> LUMO+8 : 67.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 74 Omega = +17.832222921436 eV lamdba = +69.54 nm = +23.8664 = +1.1237 = -7.1579\r\n", + "T00 ERR ... S = 74 Omega = +17.832222921435 eV lamdba = +69.54 nm = +23.8664 = +1.1237 = -7.1579\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4499 dy = -0.4506 dz = +0.8353 |d|^2 = +1.1032 f = +0.4820\r\n", "T00 ERR ... HOMO-1 -> LUMO+10 : 64.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 75 Omega = +18.021387353090 eV lamdba = +68.81 nm = +23.8688 = +1.1177 = -6.9651\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -1.0245 dy = +0.2335 dz = -0.4279 |d|^2 = +1.2872 f = +0.5683\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +1.0245 dy = -0.2335 dz = +0.4279 |d|^2 = +1.2872 f = +0.5683\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 76 Omega = +18.126425189454 eV lamdba = +68.41 nm = +24.4263 = +0.5427 = -6.8426\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0043 dy = -0.6951 dz = -0.3712 |d|^2 = +0.6209 f = +0.2758\r\n", + "T00 ERR ... S = 76 Omega = +18.126425189455 eV lamdba = +68.41 nm = +24.4263 = +0.5427 = -6.8426\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0043 dy = +0.6951 dz = +0.3712 |d|^2 = +0.6209 f = +0.2758\r\n", "T00 ERR ... HOMO-4 -> LUMO+8 : 74.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 77 Omega = +18.280564384458 eV lamdba = +67.83 nm = +24.1717 = +0.5311 = -6.4223\r\n", + "T00 ERR ... S = 77 Omega = +18.280564384459 eV lamdba = +67.83 nm = +24.1717 = +0.5311 = -6.4223\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1432 dy = -0.0751 dz = +0.1472 |d|^2 = +0.0478 f = +0.0214\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 78 Omega = +18.283982068774 eV lamdba = +67.82 nm = +24.4067 = +0.2314 = -6.3541\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1858 dy = +0.1062 dz = -0.2215 |d|^2 = +0.0949 f = +0.0425\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1858 dy = -0.1062 dz = +0.2215 |d|^2 = +0.0949 f = +0.0425\r\n", "T00 ERR ... HOMO-0 -> LUMO+11 : 73.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 79 Omega = +18.470647917508 eV lamdba = +67.13 nm = +24.1644 = +0.7621 = -6.4558\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1408 dy = -0.0312 dz = +0.0596 |d|^2 = +0.0243 f = +0.0110\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1408 dy = +0.0312 dz = -0.0596 |d|^2 = +0.0243 f = +0.0110\r\n", "T00 ERR ... HOMO-8 -> LUMO+3 : 66.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 80 Omega = +18.501034292140 eV lamdba = +67.02 nm = +24.0064 = +0.3439 = -5.8493\r\n", + "T00 ERR ... S = 80 Omega = +18.501034292141 eV lamdba = +67.02 nm = +24.0064 = +0.3439 = -5.8493\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0023 dy = -0.0564 dz = -0.0289 |d|^2 = +0.0040 f = +0.0018\r\n", "T00 ERR ... HOMO-9 -> LUMO+3 : 76.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 81 Omega = +18.554177290450 eV lamdba = +66.83 nm = +24.8994 = +0.2396 = -6.5848\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0004 dy = -0.0007 dz = +0.0015 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 81 Omega = +18.554177290449 eV lamdba = +66.83 nm = +24.8994 = +0.2396 = -6.5848\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0004 dy = +0.0007 dz = -0.0015 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+11 : 95.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 82 Omega = +18.557197978773 eV lamdba = +66.82 nm = +24.3735 = +0.2901 = -6.1064\r\n", + "T00 ERR ... S = 82 Omega = +18.557197978772 eV lamdba = +66.82 nm = +24.3735 = +0.2901 = -6.1064\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0010 dy = -0.0364 dz = -0.0211 |d|^2 = +0.0018 f = +0.0008\r\n", "T00 ERR ... HOMO-2 -> LUMO+9 : 75.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 83 Omega = +18.916704390860 eV lamdba = +65.55 nm = +24.8663 = +0.3752 = -6.3247\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0010 dy = +0.4154 dz = +0.2217 |d|^2 = +0.2217 f = +0.1028\r\n", + "T00 ERR ... S = 83 Omega = +18.916704390861 eV lamdba = +65.55 nm = +24.8663 = +0.3752 = -6.3247\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0010 dy = -0.4154 dz = -0.2217 |d|^2 = +0.2217 f = +0.1028\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 84 Omega = +18.980757746027 eV lamdba = +65.33 nm = +24.7639 = +0.5804 = -6.3635\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5734 dy = +0.1297 dz = -0.2407 |d|^2 = +0.4035 f = +0.1877\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5734 dy = -0.1297 dz = +0.2407 |d|^2 = +0.4035 f = +0.1877\r\n", "T00 ERR ... HOMO-8 -> LUMO+4 : 81.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 85 Omega = +19.036341604843 eV lamdba = +65.14 nm = +24.5137 = +0.2324 = -5.7097\r\n", + "T00 ERR ... S = 85 Omega = +19.036341604844 eV lamdba = +65.14 nm = +24.5137 = +0.2324 = -5.7097\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0018 dy = -0.4329 dz = -0.2321 |d|^2 = +0.2413 f = +0.1125\r\n", "T00 ERR ... HOMO-7 -> LUMO+5 : 68.3%\r\n", "T00 ERR ... \r\n", @@ -3089,22 +3070,22 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0459 dy = -0.0446 dz = +0.0845 |d|^2 = +0.0112 f = +0.0053\r\n", "T00 ERR ... HOMO-11 -> LUMO+0 : 97.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 87 Omega = +19.375432848466 eV lamdba = +64.00 nm = +24.9603 = +0.5194 = -6.1043\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0009 dy = +0.2406 dz = +0.1288 |d|^2 = +0.0745 f = +0.0354\r\n", + "T00 ERR ... S = 87 Omega = +19.375432848467 eV lamdba = +64.00 nm = +24.9603 = +0.5194 = -6.1043\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0009 dy = -0.2406 dz = -0.1288 |d|^2 = +0.0745 f = +0.0354\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 88 Omega = +19.387411690275 eV lamdba = +63.96 nm = +25.4776 = +1.0199 = -7.1101\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0008 dy = -0.0020 dz = -0.0015 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 88 Omega = +19.387411690276 eV lamdba = +63.96 nm = +25.4776 = +1.0199 = -7.1101\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0008 dy = +0.0020 dz = +0.0015 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-10 -> LUMO+0 : 94.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 89 Omega = +19.429249581683 eV lamdba = +63.82 nm = +25.0586 = +0.5572 = -6.1865\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0018 dy = -0.5711 dz = -0.3054 |d|^2 = +0.4194 f = +0.1996\r\n", "T00 ERR ... HOMO-7 -> LUMO+6 : 72.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 90 Omega = +19.600799803956 eV lamdba = +63.26 nm = +25.6622 = +0.2669 = -6.3282\r\n", + "T00 ERR ... S = 90 Omega = +19.600799803955 eV lamdba = +63.26 nm = +25.6622 = +0.2669 = -6.3282\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0111 dy = -0.0007 dz = -0.0061 |d|^2 = +0.0002 f = +0.0001\r\n", "T00 ERR ... HOMO-5 -> LUMO+9 : 88.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 91 Omega = +19.738325317149 eV lamdba = +62.82 nm = +25.5643 = +0.5672 = -6.3932\r\n", + "T00 ERR ... S = 91 Omega = +19.738325317148 eV lamdba = +62.82 nm = +25.5643 = +0.5672 = -6.3932\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4868 dy = -0.1108 dz = +0.2045 |d|^2 = +0.2911 f = +0.1408\r\n", "T00 ERR ... HOMO-7 -> LUMO+7 : 53.0%\r\n", "T00 ERR ... \r\n", @@ -3112,41 +3093,41 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0016 dy = +0.0203 dz = +0.0099 |d|^2 = +0.0005 f = +0.0002\r\n", "T00 ERR ... HOMO-0 -> LUMO+12 : 56.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 93 Omega = +19.983406443167 eV lamdba = +62.05 nm = +25.5231 = +0.2049 = -5.7447\r\n", + "T00 ERR ... S = 93 Omega = +19.983406443168 eV lamdba = +62.05 nm = +25.5231 = +0.2049 = -5.7447\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1086 dy = +0.0238 dz = -0.0461 |d|^2 = +0.0145 f = +0.0071\r\n", "T00 ERR ... HOMO-9 -> LUMO+5 : 59.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 94 Omega = +20.079008421051 eV lamdba = +61.76 nm = +25.9249 = +0.3583 = -6.2042\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0073 dy = +0.3723 dz = +0.2028 |d|^2 = +0.1798 f = +0.0885\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0073 dy = -0.3723 dz = -0.2028 |d|^2 = +0.1798 f = +0.0885\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 95 Omega = +20.083646573410 eV lamdba = +61.74 nm = +26.4328 = +0.4891 = -6.8382\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.3755 dy = -0.0915 dz = +0.1542 |d|^2 = +0.1732 f = +0.0852\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.3755 dy = +0.0915 dz = -0.1542 |d|^2 = +0.1732 f = +0.0852\r\n", "T00 ERR ... HOMO-2 -> LUMO+10 : 70.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 96 Omega = +20.202989692084 eV lamdba = +61.38 nm = +26.1553 = +0.5266 = -6.4789\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0391 dy = -0.0095 dz = +0.0164 |d|^2 = +0.0019 f = +0.0009\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0391 dy = +0.0095 dz = -0.0164 |d|^2 = +0.0019 f = +0.0009\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 97 Omega = +20.419705422126 eV lamdba = +60.73 nm = +26.7498 = +0.3174 = -6.6475\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1117 dy = +0.1102 dz = -0.2056 |d|^2 = +0.0669 f = +0.0335\r\n", + "T00 ERR ... S = 97 Omega = +20.419705422125 eV lamdba = +60.73 nm = +26.7498 = +0.3174 = -6.6475\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1117 dy = -0.1102 dz = +0.2056 |d|^2 = +0.0669 f = +0.0335\r\n", "T00 ERR ... HOMO-1 -> LUMO+13 : 95.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 98 Omega = +20.509800195900 eV lamdba = +60.46 nm = +26.0093 = +0.6194 = -6.1189\r\n", + "T00 ERR ... S = 98 Omega = +20.509800195899 eV lamdba = +60.46 nm = +26.0093 = +0.6194 = -6.1189\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0025 dy = -0.6932 dz = -0.3714 |d|^2 = +0.6185 f = +0.3108\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 99 Omega = +20.515415611503 eV lamdba = +60.44 nm = +26.4548 = +0.1619 = -6.1013\r\n", + "T00 ERR ... S = 99 Omega = +20.515415611502 eV lamdba = +60.44 nm = +26.4548 = +0.1619 = -6.1013\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0009 dy = -0.0209 dz = -0.0117 |d|^2 = +0.0006 f = +0.0003\r\n", "T00 ERR ... HOMO-0 -> LUMO+13 : 82.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 100 Omega = +20.593706385431 eV lamdba = +60.21 nm = +26.6946 = +0.6498 = -6.7507\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1239 dy = +0.0289 dz = -0.0513 |d|^2 = +0.0188 f = +0.0095\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1239 dy = -0.0289 dz = +0.0513 |d|^2 = +0.0188 f = +0.0095\r\n", "T00 ERR ... HOMO-1 -> LUMO+12 : 69.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:12 BSE calculation took 6.776026722 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:18:12 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-23 5:33:8 BSE calculation took 6.743015867 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:33:8 GWBSE calculation finished \r\n", "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n", "T00 ERR ... No State found by tracker using last state: s1\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-23 5:33:8 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:33:8 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -3171,14 +3152,14 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n", "T00 ERR ... Id: 1 type: staticregion size: 328 charge[e]= -7.26640969617e-14\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-16 5:18:12 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Evaluating interaction between qmregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:33:8 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n", + "T00 ERR ... 2024-8-23 5:33:8 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-23 5:33:8 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-23 5:33:8 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:33:8 Evaluating interaction between qmregion 0 and staticregion 1\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Using 4 threads\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:33:8 Using 4 threads\r\n", + "T00 ERR ... 2024-8-23 5:33:8 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +7.2498 +5.9987 +6.9816\r\n", "T00 ERR ... C +8.3941 +5.2905 +7.2231\r\n", @@ -3189,12 +3170,12 @@ "T00 ERR ... H +8.6517 +4.3152 +6.8421\r\n", "T00 ERR ... H +8.6666 +8.2851 +8.9679\r\n", "T00 ERR ... H +6.4528 +7.9674 +7.5999\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Loaded DFT Basis Set 3-21G with 57 functions\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Total number of electrons: 44\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Smallest value of AOOverlap matrix is 0.00446806469875\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:33:8 Loaded DFT Basis Set 3-21G with 57 functions\r\n", + "T00 ERR ... 2024-8-23 5:33:8 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", + "T00 ERR ... 2024-8-23 5:33:8 Total number of electrons: 44\r\n", + "T00 ERR ... 2024-8-23 5:33:8 Smallest value of AOOverlap matrix is 0.00446806469875\r\n", + "T00 ERR ... 2024-8-23 5:33:8 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:33:8 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -3211,10 +3192,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:18:12 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:18:12 Nuclear Repulsion Energy is 206.268375\r\n", - "T00 ERR ... 2024-8-16 5:18:12 2952 External sites\r\n", + "T00 ERR ... 2024-8-23 5:33:8 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:33:8 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:33:8 Nuclear Repulsion Energy is 206.268375\r\n", + "T00 ERR ... 2024-8-23 5:33:8 2952 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +18.3248 +17.5402 +34.3429 -0.1516 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +18.6044 +20.1066 +34.4454 -0.2050 +0.0000 +0.0000 +0.0000\r\n", @@ -3274,9 +3255,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:13 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:18:13 Nuclei-external site interaction energy 0.0020705494\r\n", - "T00 ERR ... 2024-8-16 5:18:13 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-8-23 5:33:9 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:33:9 Nuclei-external site interaction energy 0.0020705494\r\n", + "T00 ERR ... 2024-8-23 5:33:9 Using hybrid functional with alpha=0.25" ] }, { @@ -3284,7 +3265,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:13 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:33:9 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -3292,8 +3273,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:13 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:18:13 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:33:9 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:33:9 Calculating atom density for C" ] }, { @@ -3301,7 +3282,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:14 Calculating atom density for S" + "T00 ERR ... 2024-8-23 5:33:11 Calculating atom density for S" ] }, { @@ -3309,7 +3290,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:15 Calculating atom density for H" + "T00 ERR ... 2024-8-23 5:33:12 Calculating atom density for H" ] }, { @@ -3317,10 +3298,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:15 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:33:12 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:15 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:33:12 Iteration 1 of 100" ] }, { @@ -3328,11 +3309,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:16 Total Energy -550.085568308\r\n", - "T00 ERR ... 2024-8-16 5:18:16 DIIs error 0.199813686901\r\n", - "T00 ERR ... 2024-8-16 5:18:16 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:33:12 Total Energy -550.085568308\r\n", + "T00 ERR ... 2024-8-23 5:33:12 DIIs error 0.199813686901\r\n", + "T00 ERR ... 2024-8-23 5:33:12 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:16 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:33:12 Iteration 2 of 100" ] }, { @@ -3340,11 +3321,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:16 Total Energy -550.149966224\r\n", - "T00 ERR ... 2024-8-16 5:18:16 DIIs error 0.1259487816\r\n", - "T00 ERR ... 2024-8-16 5:18:16 Delta Etot -0.0643979164378\r\n", + "T00 ERR ... 2024-8-23 5:33:12 Total Energy -550.149966224\r\n", + "T00 ERR ... 2024-8-23 5:33:12 DIIs error 0.1259487816\r\n", + "T00 ERR ... 2024-8-23 5:33:12 Delta Etot -0.0643979164363\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:16 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:33:12 Iteration 3 of 100" ] }, { @@ -3352,11 +3333,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:16 Total Energy -550.183102233\r\n", - "T00 ERR ... 2024-8-16 5:18:16 DIIs error 0.0830856173014\r\n", - "T00 ERR ... 2024-8-16 5:18:16 Delta Etot -0.0331360088489\r\n", + "T00 ERR ... 2024-8-23 5:33:12 Total Energy -550.183102233\r\n", + "T00 ERR ... 2024-8-23 5:33:12 DIIs error 0.0830856173014\r\n", + "T00 ERR ... 2024-8-23 5:33:12 Delta Etot -0.0331360088483\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:16 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:33:12 Iteration 4 of 100" ] }, { @@ -3364,11 +3345,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:16 Total Energy -550.248482102\r\n", - "T00 ERR ... 2024-8-16 5:18:16 DIIs error 0.0178593731331\r\n", - "T00 ERR ... 2024-8-16 5:18:16 Delta Etot -0.0653798694793\r\n", + "T00 ERR ... 2024-8-23 5:33:13 Total Energy -550.248482102\r\n", + "T00 ERR ... 2024-8-23 5:33:13 DIIs error 0.0178593731331\r\n", + "T00 ERR ... 2024-8-23 5:33:13 Delta Etot -0.06537986948\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:16 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:33:13 Iteration 5 of 100" ] }, { @@ -3376,11 +3357,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:16 Total Energy -550.249359132\r\n", - "T00 ERR ... 2024-8-16 5:18:16 DIIs error 0.0151290032434\r\n", - "T00 ERR ... 2024-8-16 5:18:16 Delta Etot -0.000877030218021\r\n", + "T00 ERR ... 2024-8-23 5:33:13 Total Energy -550.249359132\r\n", + "T00 ERR ... 2024-8-23 5:33:13 DIIs error 0.0151290032434\r\n", + "T00 ERR ... 2024-8-23 5:33:13 Delta Etot -0.000877030219385\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:16 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:33:13 Iteration 6 of 100" ] }, { @@ -3388,11 +3369,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:16 Total Energy -550.251505345\r\n", - "T00 ERR ... 2024-8-16 5:18:16 DIIs error 0.00316902860053\r\n", - "T00 ERR ... 2024-8-16 5:18:16 Delta Etot -0.00214621286511\r\n", + "T00 ERR ... 2024-8-23 5:33:13 Total Energy -550.251505345\r\n", + "T00 ERR ... 2024-8-23 5:33:13 DIIs error 0.00316902860096\r\n", + "T00 ERR ... 2024-8-23 5:33:13 Delta Etot -0.0021462128642\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:16 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:33:13 Iteration 7 of 100" ] }, { @@ -3400,11 +3381,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:17 Total Energy -550.251335563\r\n", - "T00 ERR ... 2024-8-16 5:18:17 DIIs error 0.00439598524413\r\n", - "T00 ERR ... 2024-8-16 5:18:17 Delta Etot 0.000169782599528\r\n", + "T00 ERR ... 2024-8-23 5:33:13 Total Energy -550.251335563\r\n", + "T00 ERR ... 2024-8-23 5:33:13 DIIs error 0.00439598524437\r\n", + "T00 ERR ... 2024-8-23 5:33:13 Delta Etot 0.000169782597368\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:17 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:33:13 Iteration 8 of 100" ] }, { @@ -3412,11 +3393,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:17 Total Energy -550.251637988\r\n", - "T00 ERR ... 2024-8-16 5:18:17 DIIs error 0.000892710693982\r\n", - "T00 ERR ... 2024-8-16 5:18:17 Delta Etot -0.000302425526456\r\n", + "T00 ERR ... 2024-8-23 5:33:13 Total Energy -550.251637988\r\n", + "T00 ERR ... 2024-8-23 5:33:13 DIIs error 0.000892710695832\r\n", + "T00 ERR ... 2024-8-23 5:33:13 Delta Etot -0.000302425522932\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:17 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:33:13 Iteration 9 of 100" ] }, { @@ -3424,11 +3405,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:17 Total Energy -550.251646292\r\n", - "T00 ERR ... 2024-8-16 5:18:17 DIIs error 1.59060069475e-05\r\n", - "T00 ERR ... 2024-8-16 5:18:17 Delta Etot -8.30334897728e-06\r\n", + "T00 ERR ... 2024-8-23 5:33:13 Total Energy -550.251646292\r\n", + "T00 ERR ... 2024-8-23 5:33:13 DIIs error 1.59060069929e-05\r\n", + "T00 ERR ... 2024-8-23 5:33:13 Delta Etot -8.30334874991e-06\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:17 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:33:13 Iteration 10 of 100" ] }, { @@ -3436,11 +3417,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:17 Total Energy -550.251646294\r\n", - "T00 ERR ... 2024-8-16 5:18:17 DIIs error 9.3290656187e-06\r\n", - "T00 ERR ... 2024-8-16 5:18:17 Delta Etot -2.0467041395e-09\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Total Energy -550.251646294\r\n", + "T00 ERR ... 2024-8-23 5:33:14 DIIs error 9.32906565406e-06\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Delta Etot -2.04772732104e-09\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:17 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:33:14 Iteration 11 of 100" ] }, { @@ -3448,11 +3429,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:17 Total Energy -550.251646294\r\n", - "T00 ERR ... 2024-8-16 5:18:17 DIIs error 3.1917103738e-06\r\n", - "T00 ERR ... 2024-8-16 5:18:17 Delta Etot -7.31574800739e-10\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Total Energy -550.251646294\r\n", + "T00 ERR ... 2024-8-23 5:33:14 DIIs error 3.19171038107e-06\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Delta Etot -7.30665306037e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:17 Iteration 12 of 100" + "T00 ERR ... 2024-8-23 5:33:14 Iteration 12 of 100" ] }, { @@ -3460,11 +3441,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:17 Total Energy -550.251646295\r\n", - "T00 ERR ... 2024-8-16 5:18:17 DIIs error 3.41304248653e-07\r\n", - "T00 ERR ... 2024-8-16 5:18:17 Delta Etot -1.22099663713e-10\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Total Energy -550.251646295\r\n", + "T00 ERR ... 2024-8-23 5:33:14 DIIs error 3.41304247315e-07\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Delta Etot -1.23804966279e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:17 Iteration 13 of 100" + "T00 ERR ... 2024-8-23 5:33:14 Iteration 13 of 100" ] }, { @@ -3472,11 +3453,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Total Energy -550.251646295\r\n", - "T00 ERR ... 2024-8-16 5:18:18 DIIs error 2.12495313559e-07\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Delta Etot -5.00222085975e-12\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Total Energy -550.251646295\r\n", + "T00 ERR ... 2024-8-23 5:33:14 DIIs error 2.1249532468e-07\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Delta Etot -3.18323145621e-12\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:18 Iteration 14 of 100" + "T00 ERR ... 2024-8-23 5:33:14 Iteration 14 of 100" ] }, { @@ -3484,13 +3465,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Total Energy -550.251646295\r\n", - "T00 ERR ... 2024-8-16 5:18:18 DIIs error 2.27911898134e-08\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Delta Etot 6.8212102633e-13\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Total Energy has converged to 6.82121026e-13[Ha] after 14 iterations. DIIS error is converged up to 2.27911898e-08\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Final Single Point Energy -550.251646295 Ha\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Final Local Exc contribution -36.714180508 Ha\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Final Non Local Ex contribution -11.5452624665 Ha\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Total Energy -550.251646295\r\n", + "T00 ERR ... 2024-8-23 5:33:14 DIIs error 2.27911790095e-08\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Delta Etot -9.09494701773e-13\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Total Energy has converged to -9.09494702e-13[Ha] after 14 iterations. DIIS error is converged up to 2.2791179e-08\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Final Single Point Energy -550.251646295 Ha\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Final Local Exc contribution -36.714180508 Ha\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Final Non Local Ex contribution -11.5452624665 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -88.9723078261\r\n", @@ -3550,17 +3531,17 @@ "T00 ERR ... 54 0 +1.6255836440\r\n", "T00 ERR ... 55 0 +1.8651641973\r\n", "T00 ERR ... 56 0 +1.9759184857\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=-0.244286847414\r\n", "\t\t dy=0.0461309778124\r\n", "\t\t dz=-0.127185037772\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:18:18 DFT calculation took 6.027189612 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:18:18 RPA level range [0:56]\r\n", - "T00 ERR ... 2024-8-16 5:18:18 GW level range [0:56]\r\n", - "T00 ERR ... 2024-8-16 5:18:18 BSE level range occ[0:21] virt[22:56]\r\n", + "T00 ERR ... 2024-8-23 5:33:14 DFT calculation took 6.047151942 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:33:14 RPA level range [0:56]\r\n", + "T00 ERR ... 2024-8-23 5:33:14 GW level range [0:56]\r\n", + "T00 ERR ... 2024-8-23 5:33:14 BSE level range occ[0:21] virt[22:56]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-16 5:18:18 BSE Hamiltonian has size 1540x1540\r\n", + "T00 ERR ... 2024-8-23 5:33:14 BSE Hamiltonian has size 1540x1540\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -3575,9 +3556,9 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Using 4 threads\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-16 5:18:18 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-23 5:33:14 Using 4 threads\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:33:14 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 7.2498 5.9987 6.9816\r\n", "T00 ERR ... 1 C 8.3941 5.2905 7.2231\r\n", "T00 ERR ... 2 S 9.4238 6.1259 8.2255\r\n", @@ -3587,19 +3568,12 @@ "T00 ERR ... 6 H 8.6517 4.3152 6.8421\r\n", "T00 ERR ... 7 H 8.6666 8.2851 8.9679\r\n", "T00 ERR ... 8 H 6.4528 7.9674 7.5999\r\n", - "T00 ERR ... 2024-8-16 5:18:18 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Filled DFT Basis of size 57\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Loaded Auxbasis Set aux-def2-svp" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Filled Auxbasis of size 310\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Calculating Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-8-23 5:33:14 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Filled DFT Basis of size 57\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Filled Auxbasis of size 310\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Calculating Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -3607,7 +3581,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Calculated Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-8-23 5:33:14 Calculated Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -3615,7 +3589,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:33:15 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -3623,10 +3597,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-16 5:18:18 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-23 5:33:15 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-23 5:33:15 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-23 5:33:15 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-23 5:33:15 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -3634,8 +3608,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:19 Not converged PQP states are:0\r\n", - "T00 ERR ... 2024-8-16 5:18:19 Increase the grid search interval\r\n", + "T00 ERR ... 2024-8-23 5:33:16 Not converged PQP states are:0\r\n", + "T00 ERR ... 2024-8-23 5:33:16 Increase the grid search interval\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.166652 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -88.9723 VXC = -4.8359 S-X = -7.2740 S-C = -11.0373 GWA = -102.4478\r\n", @@ -3702,8 +3676,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:19 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-16 5:18:19 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:33:16 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-23 5:33:16 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -102.447805 DQP = -102.447831 \r\n", "T00 ERR ... Level = 1 PQP = -10.513718 DQP = -10.514032 \r\n", @@ -3762,8 +3736,8 @@ "T00 ERR ... Level = 54 PQP = +1.829840 DQP = +1.835975 \r\n", "T00 ERR ... Level = 55 PQP = +2.146378 DQP = +2.156691 \r\n", "T00 ERR ... Level = 56 PQP = +2.208405 DQP = +2.233251 \r\n", - "T00 ERR ... 2024-8-16 5:18:19 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:18:19 GW calculation took 1.176986686 seconds." + "T00 ERR ... 2024-8-23 5:33:16 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:33:16 GW calculation took 1.185746121 seconds." ] }, { @@ -3771,12 +3745,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:19 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:18:19 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2024-8-16 5:18:19 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:18:19 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:18:19 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2024-8-16 5:18:19 iter\tSearch Space\tNorm" + "T00 ERR ... 2024-8-23 5:33:16 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:33:16 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2024-8-23 5:33:16 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:33:16 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:33:16 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2024-8-23 5:33:16 iter\tSearch Space\tNorm" ] }, { @@ -3784,7 +3758,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:19 0 200 \t 7.96e-02 \t 0.00% converged" + "T00 ERR ... 2024-8-23 5:33:16 0 200 \t 7.96e-02 \t 0.00% converged" ] }, { @@ -3792,7 +3766,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:20 1 310 \t 1.04e-02 \t 0.00% converged" + "T00 ERR ... 2024-8-23 5:33:16 1 310 \t 1.04e-02 \t 0.00% converged" ] }, { @@ -3800,7 +3774,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:21 2 420 \t 6.95e-04 \t 46.00% converged" + "T00 ERR ... 2024-8-23 5:33:17 2 420 \t 6.95e-04 \t 46.00% converged" ] }, { @@ -3808,12 +3782,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:23 3 482 \t 5.87e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:18:23 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:18:23-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:18:23- Davidson ran for 3.493661514secs.\r\n", - "T00 ERR ... 2024-8-16 5:18:23-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:18:23 Solved BSE for triplets " + "T00 ERR ... 2024-8-23 5:33:19 3 482 \t 5.87e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:33:19 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:33:19-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:33:19- Davidson ran for 3.057978596secs.\r\n", + "T00 ERR ... 2024-8-23 5:33:19-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:33:19 Solved BSE for triplets " ] }, { @@ -3828,19 +3802,19 @@ "T00 ERR ... T = 2 Omega = +4.700383803468 eV lamdba = +263.81 nm = +12.1069 = -7.4065\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 95.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 3 Omega = +6.160338379655 eV lamdba = +201.29 nm = +14.1197 = -7.9594\r\n", + "T00 ERR ... T = 3 Omega = +6.160338379654 eV lamdba = +201.29 nm = +14.1197 = -7.9594\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 62.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 4 Omega = +6.724265668359 eV lamdba = +184.41 nm = +14.2503 = -7.5260\r\n", + "T00 ERR ... T = 4 Omega = +6.724265668358 eV lamdba = +184.41 nm = +14.2503 = -7.5260\r\n", "T00 ERR ... HOMO-1 -> LUMO+2 : 69.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 5 Omega = +7.131417844208 eV lamdba = +173.88 nm = +13.8517 = -6.7203\r\n", + "T00 ERR ... T = 5 Omega = +7.131417844209 eV lamdba = +173.88 nm = +13.8517 = -6.7203\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 69.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 6 Omega = +7.260458423362 eV lamdba = +170.79 nm = +14.1685 = -6.9080\r\n", + "T00 ERR ... T = 6 Omega = +7.260458423363 eV lamdba = +170.79 nm = +14.1685 = -6.9080\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 71.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 7 Omega = +7.631543394234 eV lamdba = +162.48 nm = +14.5166 = -6.8850\r\n", + "T00 ERR ... T = 7 Omega = +7.631543394233 eV lamdba = +162.48 nm = +14.5166 = -6.8850\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 96.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 8 Omega = +8.432092313287 eV lamdba = +147.06 nm = +15.0741 = -6.6421\r\n", @@ -3849,7 +3823,7 @@ "T00 ERR ... T = 9 Omega = +8.739020767009 eV lamdba = +141.89 nm = +15.7259 = -6.9869\r\n", "T00 ERR ... HOMO-5 -> LUMO+0 : 89.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 10 Omega = +8.868063186399 eV lamdba = +139.83 nm = +16.9033 = -8.0353\r\n", + "T00 ERR ... T = 10 Omega = +8.868063186400 eV lamdba = +139.83 nm = +16.9033 = -8.0353\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 65.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 11 Omega = +8.895186988330 eV lamdba = +139.40 nm = +15.7561 = -6.8609\r\n", @@ -3857,50 +3831,50 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 12 Omega = +8.968190542032 eV lamdba = +138.27 nm = +15.4781 = -6.5099\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 13 Omega = +9.217862738058 eV lamdba = +134.52 nm = +16.1598 = -6.9420\r\n", + "T00 ERR ... T = 13 Omega = +9.217862738057 eV lamdba = +134.52 nm = +16.1598 = -6.9420\r\n", "T00 ERR ... HOMO-3 -> LUMO+0 : 74.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 14 Omega = +9.269886499161 eV lamdba = +133.77 nm = +16.1303 = -6.8604\r\n", + "T00 ERR ... T = 14 Omega = +9.269886499160 eV lamdba = +133.77 nm = +16.1303 = -6.8604\r\n", "T00 ERR ... HOMO-4 -> LUMO+0 : 59.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 15 Omega = +9.371990771595 eV lamdba = +132.31 nm = +15.3248 = -5.9528\r\n", "T00 ERR ... HOMO-1 -> LUMO+3 : 69.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 16 Omega = +9.884802814829 eV lamdba = +125.45 nm = +17.0629 = -7.1781\r\n", + "T00 ERR ... T = 16 Omega = +9.884802814828 eV lamdba = +125.45 nm = +17.0629 = -7.1781\r\n", "T00 ERR ... HOMO-6 -> LUMO+0 : 88.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 17 Omega = +10.108273903770 eV lamdba = +122.67 nm = +16.3849 = -6.2767\r\n", "T00 ERR ... HOMO-0 -> LUMO+5 : 84.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 18 Omega = +10.365480657144 eV lamdba = +119.63 nm = +16.6468 = -6.2813\r\n", + "T00 ERR ... T = 18 Omega = +10.365480657143 eV lamdba = +119.63 nm = +16.6468 = -6.2813\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 19 Omega = +10.842904490656 eV lamdba = +114.36 nm = +18.8301 = -7.9872\r\n", "T00 ERR ... HOMO-2 -> LUMO+4 : 50.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 20 Omega = +10.876356598948 eV lamdba = +114.01 nm = +17.9552 = -7.0788\r\n", + "T00 ERR ... T = 20 Omega = +10.876356598947 eV lamdba = +114.01 nm = +17.9552 = -7.0788\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 21 Omega = +10.898920646067 eV lamdba = +113.77 nm = +17.6234 = -6.7245\r\n", + "T00 ERR ... T = 21 Omega = +10.898920646066 eV lamdba = +113.77 nm = +17.6234 = -6.7245\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 22 Omega = +11.003482183133 eV lamdba = +112.69 nm = +17.1337 = -6.1302\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 23 Omega = +11.042506156233 eV lamdba = +112.29 nm = +17.8604 = -6.8179\r\n", + "T00 ERR ... T = 23 Omega = +11.042506156231 eV lamdba = +112.29 nm = +17.8604 = -6.8179\r\n", "T00 ERR ... HOMO-5 -> LUMO+2 : 69.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 24 Omega = +11.089905396534 eV lamdba = +111.81 nm = +17.2457 = -6.1558\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 25 Omega = +11.126230816245 eV lamdba = +111.45 nm = +18.3692 = -7.2430\r\n", + "T00 ERR ... T = 25 Omega = +11.126230816244 eV lamdba = +111.45 nm = +18.3692 = -7.2430\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 26 Omega = +11.331272108258 eV lamdba = +109.43 nm = +17.6818 = -6.3505\r\n", "T00 ERR ... HOMO-5 -> LUMO+1 : 50.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 27 Omega = +11.508735747248 eV lamdba = +107.74 nm = +18.6907 = -7.1819\r\n", + "T00 ERR ... T = 27 Omega = +11.508735747249 eV lamdba = +107.74 nm = +18.6907 = -7.1819\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 28 Omega = +11.618312094532 eV lamdba = +106.73 nm = +17.3404 = -5.7221\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 29 Omega = +11.704347183182 eV lamdba = +105.94 nm = +19.4985 = -7.7941\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 30 Omega = +11.711718958805 eV lamdba = +105.88 nm = +19.4826 = -7.7709\r\n", + "T00 ERR ... T = 30 Omega = +11.711718958806 eV lamdba = +105.88 nm = +19.4826 = -7.7709\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 31 Omega = +11.948416609506 eV lamdba = +103.78 nm = +17.5146 = -5.5662\r\n", "T00 ERR ... HOMO-1 -> LUMO+7 : 82.5%\r\n", @@ -3909,10 +3883,10 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 33 Omega = +12.157545907923 eV lamdba = +101.99 nm = +20.0727 = -7.9151\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 34 Omega = +12.211215681372 eV lamdba = +101.55 nm = +19.0990 = -6.8878\r\n", + "T00 ERR ... T = 34 Omega = +12.211215681371 eV lamdba = +101.55 nm = +19.0990 = -6.8878\r\n", "T00 ERR ... HOMO-6 -> LUMO+2 : 51.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 35 Omega = +12.260441434390 eV lamdba = +101.14 nm = +20.2778 = -8.0173\r\n", + "T00 ERR ... T = 35 Omega = +12.260441434391 eV lamdba = +101.14 nm = +20.2778 = -8.0173\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 36 Omega = +12.531466277602 eV lamdba = +98.95 nm = +19.3627 = -6.8312\r\n", "T00 ERR ... HOMO-6 -> LUMO+1 : 52.8%\r\n", @@ -3922,12 +3896,12 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 38 Omega = +12.850544800578 eV lamdba = +96.49 nm = +20.3996 = -7.5491\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 39 Omega = +13.150170832343 eV lamdba = +94.30 nm = +19.7722 = -6.6221\r\n", + "T00 ERR ... T = 39 Omega = +13.150170832344 eV lamdba = +94.30 nm = +19.7722 = -6.6221\r\n", "T00 ERR ... HOMO-0 -> LUMO+8 : 92.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 40 Omega = +13.189696254018 eV lamdba = +94.01 nm = +20.6157 = -7.4260\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 41 Omega = +13.242730669188 eV lamdba = +93.64 nm = +19.6448 = -6.4020\r\n", + "T00 ERR ... T = 41 Omega = +13.242730669189 eV lamdba = +93.64 nm = +19.6448 = -6.4020\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 42 Omega = +13.364411234682 eV lamdba = +92.78 nm = +19.6325 = -6.2681\r\n", "T00 ERR ... HOMO-7 -> LUMO+0 : 69.5%\r\n", @@ -3935,14 +3909,14 @@ "T00 ERR ... T = 43 Omega = +13.573118670495 eV lamdba = +91.36 nm = +19.5459 = -5.9728\r\n", "T00 ERR ... HOMO-2 -> LUMO+5 : 77.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 44 Omega = +13.748499637785 eV lamdba = +90.19 nm = +19.6110 = -5.8625\r\n", + "T00 ERR ... T = 44 Omega = +13.748499637786 eV lamdba = +90.19 nm = +19.6110 = -5.8625\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 45 Omega = +13.762662140950 eV lamdba = +90.10 nm = +20.6509 = -6.8883\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 46 Omega = +14.000547357805 eV lamdba = +88.57 nm = +20.7157 = -6.7152\r\n", + "T00 ERR ... T = 46 Omega = +14.000547357804 eV lamdba = +88.57 nm = +20.7157 = -6.7152\r\n", "T00 ERR ... HOMO-8 -> LUMO+0 : 82.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 47 Omega = +14.073023204442 eV lamdba = +88.11 nm = +20.5653 = -6.4922\r\n", + "T00 ERR ... T = 47 Omega = +14.073023204441 eV lamdba = +88.11 nm = +20.5653 = -6.4922\r\n", "T00 ERR ... HOMO-6 -> LUMO+4 : 57.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 48 Omega = +14.089537874401 eV lamdba = +88.01 nm = +20.9462 = -6.8566\r\n", @@ -3952,16 +3926,16 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 50 Omega = +14.446504635648 eV lamdba = +85.83 nm = +20.2223 = -5.7758\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 51 Omega = +14.787761888354 eV lamdba = +83.85 nm = +20.5852 = -5.7974\r\n", + "T00 ERR ... T = 51 Omega = +14.787761888355 eV lamdba = +83.85 nm = +20.5852 = -5.7974\r\n", "T00 ERR ... HOMO-5 -> LUMO+5 : 85.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 52 Omega = +14.799274070729 eV lamdba = +83.79 nm = +20.6763 = -5.8770\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 53 Omega = +14.899144998368 eV lamdba = +83.23 nm = +20.7519 = -5.8527\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 54 Omega = +14.911865306675 eV lamdba = +83.16 nm = +21.5240 = -6.6121\r\n", + "T00 ERR ... T = 54 Omega = +14.911865306676 eV lamdba = +83.16 nm = +21.5240 = -6.6121\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 55 Omega = +15.023612400471 eV lamdba = +82.54 nm = +21.7553 = -6.7317\r\n", + "T00 ERR ... T = 55 Omega = +15.023612400470 eV lamdba = +82.54 nm = +21.7553 = -6.7317\r\n", "T00 ERR ... HOMO-7 -> LUMO+2 : 67.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 56 Omega = +15.096982424194 eV lamdba = +82.14 nm = +21.5109 = -6.4140\r\n", @@ -3972,7 +3946,7 @@ "T00 ERR ... T = 58 Omega = +15.418273188636 eV lamdba = +80.42 nm = +21.6049 = -6.1867\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 72.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 59 Omega = +15.445957717727 eV lamdba = +80.28 nm = +22.0825 = -6.6365\r\n", + "T00 ERR ... T = 59 Omega = +15.445957717728 eV lamdba = +80.28 nm = +22.0825 = -6.6365\r\n", "T00 ERR ... HOMO-7 -> LUMO+1 : 54.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 60 Omega = +15.702647139990 eV lamdba = +78.97 nm = +21.2964 = -5.5938\r\n", @@ -3985,19 +3959,19 @@ "T00 ERR ... T = 63 Omega = +15.887784443830 eV lamdba = +78.05 nm = +21.9590 = -6.0713\r\n", "T00 ERR ... HOMO-4 -> LUMO+7 : 53.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 64 Omega = +15.927972286889 eV lamdba = +77.85 nm = +22.8412 = -6.9133\r\n", + "T00 ERR ... T = 64 Omega = +15.927972286890 eV lamdba = +77.85 nm = +22.8412 = -6.9133\r\n", "T00 ERR ... HOMO-2 -> LUMO+8 : 84.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 65 Omega = +16.046005198006 eV lamdba = +77.28 nm = +22.2909 = -6.2448\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 66 Omega = +16.242258888106 eV lamdba = +76.34 nm = +22.9788 = -6.7366\r\n", + "T00 ERR ... T = 66 Omega = +16.242258888105 eV lamdba = +76.34 nm = +22.9788 = -6.7366\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 67 Omega = +16.320942318622 eV lamdba = +75.98 nm = +23.0225 = -6.7016\r\n", + "T00 ERR ... T = 67 Omega = +16.320942318623 eV lamdba = +75.98 nm = +23.0225 = -6.7016\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 68 Omega = +16.463292257125 eV lamdba = +75.32 nm = +22.6421 = -6.1788\r\n", "T00 ERR ... HOMO-6 -> LUMO+7 : 55.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 69 Omega = +16.574264452736 eV lamdba = +74.81 nm = +24.0419 = -7.4677\r\n", + "T00 ERR ... T = 69 Omega = +16.574264452735 eV lamdba = +74.81 nm = +24.0419 = -7.4677\r\n", "T00 ERR ... HOMO-1 -> LUMO+10 : 80.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 70 Omega = +16.598967393836 eV lamdba = +74.70 nm = +23.0431 = -6.4442\r\n", @@ -4011,14 +3985,14 @@ "T00 ERR ... T = 73 Omega = +17.131114659346 eV lamdba = +72.38 nm = +23.5008 = -6.3697\r\n", "T00 ERR ... HOMO-7 -> LUMO+4 : 52.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 74 Omega = +17.162778797201 eV lamdba = +72.25 nm = +24.1407 = -6.9780\r\n", + "T00 ERR ... T = 74 Omega = +17.162778797202 eV lamdba = +72.25 nm = +24.1407 = -6.9780\r\n", "T00 ERR ... HOMO-5 -> LUMO+8 : 54.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 75 Omega = +17.355343441572 eV lamdba = +71.45 nm = +23.3563 = -6.0009\r\n", + "T00 ERR ... T = 75 Omega = +17.355343441573 eV lamdba = +71.45 nm = +23.3563 = -6.0009\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 76 Omega = +17.397706210722 eV lamdba = +71.27 nm = +24.2158 = -6.8181\r\n", + "T00 ERR ... T = 76 Omega = +17.397706210723 eV lamdba = +71.27 nm = +24.2158 = -6.8181\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 77 Omega = +17.457811589558 eV lamdba = +71.03 nm = +23.9638 = -6.5059\r\n", + "T00 ERR ... T = 77 Omega = +17.457811589559 eV lamdba = +71.03 nm = +23.9638 = -6.5059\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 78 Omega = +17.605477532238 eV lamdba = +70.43 nm = +24.6710 = -7.0655\r\n", "T00 ERR ... \r\n", @@ -4026,7 +4000,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 80 Omega = +18.132657928380 eV lamdba = +68.38 nm = +24.5860 = -6.4533\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 81 Omega = +18.196865665537 eV lamdba = +68.14 nm = +24.4517 = -6.2548\r\n", + "T00 ERR ... T = 81 Omega = +18.196865665538 eV lamdba = +68.14 nm = +24.4517 = -6.2548\r\n", "T00 ERR ... HOMO-0 -> LUMO+11 : 62.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 82 Omega = +18.214602516957 eV lamdba = +68.08 nm = +25.1588 = -6.9442\r\n", @@ -4040,11 +4014,11 @@ "T00 ERR ... T = 85 Omega = +18.435237257632 eV lamdba = +67.26 nm = +25.1407 = -6.7055\r\n", "T00 ERR ... HOMO-1 -> LUMO+11 : 56.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 86 Omega = +18.501699434417 eV lamdba = +67.02 nm = +26.2721 = -7.7704\r\n", + "T00 ERR ... T = 86 Omega = +18.501699434416 eV lamdba = +67.02 nm = +26.2721 = -7.7704\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 87 Omega = +18.523702134460 eV lamdba = +66.94 nm = +25.2808 = -6.7571\r\n", + "T00 ERR ... T = 87 Omega = +18.523702134461 eV lamdba = +66.94 nm = +25.2808 = -6.7571\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 88 Omega = +18.622429940185 eV lamdba = +66.59 nm = +24.8507 = -6.2283\r\n", + "T00 ERR ... T = 88 Omega = +18.622429940186 eV lamdba = +66.59 nm = +24.8507 = -6.2283\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 89 Omega = +18.628712152280 eV lamdba = +66.56 nm = +25.4731 = -6.8444\r\n", "T00 ERR ... HOMO-11 -> LUMO+0 : 92.8%\r\n", @@ -4064,23 +4038,23 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 96 Omega = +19.625262453691 eV lamdba = +63.18 nm = +25.8605 = -6.2353\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 97 Omega = +19.802692387603 eV lamdba = +62.62 nm = +26.1547 = -6.3520\r\n", + "T00 ERR ... T = 97 Omega = +19.802692387602 eV lamdba = +62.62 nm = +26.1547 = -6.3520\r\n", "T00 ERR ... HOMO-0 -> LUMO+12 : 88.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 98 Omega = +19.849919455285 eV lamdba = +62.47 nm = +25.6859 = -5.8360\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 99 Omega = +19.892712469765 eV lamdba = +62.33 nm = +26.9051 = -7.0124\r\n", + "T00 ERR ... T = 99 Omega = +19.892712469764 eV lamdba = +62.33 nm = +26.9051 = -7.0124\r\n", "T00 ERR ... HOMO-0 -> LUMO+14 : 51.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 100 Omega = +20.092955330632 eV lamdba = +61.71 nm = +27.0528 = -6.9599\r\n", "T00 ERR ... HOMO-1 -> LUMO+13 : 85.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:23 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:18:23 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2024-8-16 5:18:23 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:18:23 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:18:23 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2024-8-16 5:18:23 iter\tSearch Space\tNorm" + "T00 ERR ... 2024-8-23 5:33:19 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:33:19 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2024-8-23 5:33:19 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:33:19 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:33:19 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2024-8-23 5:33:19 iter\tSearch Space\tNorm" ] }, { @@ -4088,7 +4062,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:23 0 200 \t 2.29e-01 \t 0.00% converged" + "T00 ERR ... 2024-8-23 5:33:19 0 200 \t 2.29e-01 \t 0.00% converged" ] }, { @@ -4096,7 +4070,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:24 1 310 \t 1.38e-02 \t 0.00% converged" + "T00 ERR ... 2024-8-23 5:33:20 1 310 \t 1.38e-02 \t 0.00% converged" ] }, { @@ -4104,7 +4078,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:25 2 420 \t 8.44e-04 \t 47.00% converged" + "T00 ERR ... 2024-8-23 5:33:21 2 420 \t 8.44e-04 \t 47.00% converged" ] }, { @@ -4112,12 +4086,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:26 3 480 \t 5.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:18:26 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:18:26-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:18:26- Davidson ran for 3.537961647secs.\r\n", - "T00 ERR ... 2024-8-16 5:18:26-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:18:26 Solved BSE for singlets " + "T00 ERR ... 2024-8-23 5:33:22 3 480 \t 5.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:33:22 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:33:22-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:33:22- Davidson ran for 3.522050079secs.\r\n", + "T00 ERR ... 2024-8-23 5:33:22-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:33:22 Solved BSE for singlets " ] }, { @@ -4127,43 +4101,43 @@ "\r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +6.277221403724 eV lamdba = +197.54 nm = +12.4903 = +0.6283 = -6.8413\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.7165 dy = +0.1500 dz = -0.3083 |d|^2 = +0.6309 f = +0.0970\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.7165 dy = -0.1500 dz = +0.3083 |d|^2 = +0.6309 f = +0.0970\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 86.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 2 Omega = +6.462618815467 eV lamdba = +191.87 nm = +12.6537 = +1.1601 = -7.3512\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0107 dy = +0.7136 dz = +0.3760 |d|^2 = +0.6507 f = +0.1030\r\n", + "T00 ERR ... S = 2 Omega = +6.462618815466 eV lamdba = +191.87 nm = +12.6537 = +1.1601 = -7.3512\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0107 dy = -0.7136 dz = -0.3760 |d|^2 = +0.6507 f = +0.1030\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 95.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 3 Omega = +7.602964057432 eV lamdba = +163.09 nm = +13.7960 = +0.3267 = -6.5198\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0391 dy = -0.0062 dz = -0.0029 |d|^2 = +0.0016 f = +0.0003\r\n", + "T00 ERR ... S = 3 Omega = +7.602964057433 eV lamdba = +163.09 nm = +13.7960 = +0.3267 = -6.5198\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0391 dy = +0.0062 dz = +0.0029 |d|^2 = +0.0016 f = +0.0003\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 66.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 4 Omega = +7.686029367837 eV lamdba = +161.33 nm = +14.0718 = +0.3739 = -6.7596\r\n", + "T00 ERR ... S = 4 Omega = +7.686029367838 eV lamdba = +161.33 nm = +14.0718 = +0.3739 = -6.7596\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0033 dy = -0.0172 dz = -0.0104 |d|^2 = +0.0004 f = +0.0001\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 67.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 5 Omega = +8.213989300136 eV lamdba = +150.96 nm = +14.5502 = +0.5077 = -6.8440\r\n", + "T00 ERR ... S = 5 Omega = +8.213989300135 eV lamdba = +150.96 nm = +14.5502 = +0.5077 = -6.8440\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1022 dy = -0.1049 dz = +0.1982 |d|^2 = +0.0607 f = +0.0122\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 95.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 6 Omega = +8.428089555984 eV lamdba = +147.13 nm = +14.6174 = +1.0261 = -7.2154\r\n", + "T00 ERR ... S = 6 Omega = +8.428089555983 eV lamdba = +147.13 nm = +14.6174 = +1.0261 = -7.2154\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +1.0736 dy = -0.2474 dz = +0.4487 |d|^2 = +1.4152 f = +0.2922\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 53.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 7 Omega = +8.639968781551 eV lamdba = +143.52 nm = +14.6430 = +0.8884 = -6.8914\r\n", + "T00 ERR ... S = 7 Omega = +8.639968781550 eV lamdba = +143.52 nm = +14.6430 = +0.8884 = -6.8914\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0075 dy = +0.5999 dz = +0.3213 |d|^2 = +0.4632 f = +0.0980\r\n", "T00 ERR ... HOMO-1 -> LUMO+2 : 63.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 8 Omega = +8.950120029683 eV lamdba = +138.55 nm = +14.9652 = +0.3384 = -6.3535\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0000 dy = +0.0043 dz = -0.0021 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 8 Omega = +8.950120029684 eV lamdba = +138.55 nm = +14.9652 = +0.3384 = -6.3535\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0000 dy = -0.0043 dz = +0.0021 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+3 : 72.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +9.225926971429 eV lamdba = +134.40 nm = +15.3544 = +0.1231 = -6.2517\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0028 dy = +0.0030 dz = +0.0033 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+4 : 67.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 10 Omega = +9.438749684362 eV lamdba = +131.37 nm = +15.1603 = +0.1727 = -5.8942\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0553 dy = +0.0532 dz = -0.0903 |d|^2 = +0.0140 f = +0.0032\r\n", + "T00 ERR ... S = 10 Omega = +9.438749684363 eV lamdba = +131.37 nm = +15.1603 = +0.1727 = -5.8942\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0553 dy = -0.0532 dz = +0.0903 |d|^2 = +0.0140 f = +0.0032\r\n", "T00 ERR ... HOMO-1 -> LUMO+3 : 85.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 11 Omega = +9.562906736021 eV lamdba = +129.67 nm = +16.1006 = +0.2927 = -6.8303\r\n", @@ -4175,7 +4149,7 @@ "T00 ERR ... HOMO-4 -> LUMO+0 : 65.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 13 Omega = +9.808473575547 eV lamdba = +126.42 nm = +15.7917 = +0.4796 = -6.4629\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0704 dy = +0.0729 dz = -0.1328 |d|^2 = +0.0279 f = +0.0067\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0704 dy = -0.0729 dz = +0.1328 |d|^2 = +0.0279 f = +0.0067\r\n", "T00 ERR ... HOMO-1 -> LUMO+4 : 88.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 14 Omega = +10.164272538702 eV lamdba = +122.00 nm = +16.4605 = +1.1615 = -7.4578\r\n", @@ -4186,64 +4160,64 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0112 dy = -0.0125 dz = -0.0014 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... HOMO-6 -> LUMO+0 : 84.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 16 Omega = +10.516335512755 eV lamdba = +117.91 nm = +16.6203 = +0.1302 = -6.2341\r\n", + "T00 ERR ... S = 16 Omega = +10.516335512753 eV lamdba = +117.91 nm = +16.6203 = +0.1302 = -6.2341\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0026 dy = -0.0420 dz = -0.0186 |d|^2 = +0.0021 f = +0.0005\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 57.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 17 Omega = +10.536382573689 eV lamdba = +117.69 nm = +16.2579 = +0.3076 = -6.0291\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0036 dy = -0.0147 dz = +0.0050 |d|^2 = +0.0003 f = +0.0001\r\n", + "T00 ERR ... S = 17 Omega = +10.536382573690 eV lamdba = +117.69 nm = +16.2579 = +0.3076 = -6.0291\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0036 dy = +0.0147 dz = -0.0050 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... HOMO-0 -> LUMO+5 : 90.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 18 Omega = +10.952134699056 eV lamdba = +113.22 nm = +17.1530 = +1.1853 = -7.3861\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0073 dy = +0.8963 dz = +0.4817 |d|^2 = +1.0355 f = +0.2778\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 65.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 19 Omega = +11.108263548522 eV lamdba = +111.63 nm = +16.5456 = +0.0517 = -5.4890\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0022 dy = +0.0027 dz = -0.0117 |d|^2 = +0.0001 f = +0.0000\r\n", + "T00 ERR ... S = 19 Omega = +11.108263548523 eV lamdba = +111.63 nm = +16.5456 = +0.0517 = -5.4890\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0022 dy = -0.0027 dz = +0.0117 |d|^2 = +0.0001 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+5 : 95.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 20 Omega = +11.322889663395 eV lamdba = +109.51 nm = +17.1874 = +0.2003 = -6.0648\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0267 dy = -0.0277 dz = +0.0649 |d|^2 = +0.0057 f = +0.0016\r\n", "T00 ERR ... HOMO-0 -> LUMO+6 : 78.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 21 Omega = +11.394506015160 eV lamdba = +108.82 nm = +18.2516 = +0.4272 = -7.2843\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0027 dy = +0.0200 dz = +0.0130 |d|^2 = +0.0006 f = +0.0002\r\n", + "T00 ERR ... S = 21 Omega = +11.394506015159 eV lamdba = +108.82 nm = +18.2516 = +0.4272 = -7.2843\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0027 dy = -0.0200 dz = -0.0130 |d|^2 = +0.0006 f = +0.0002\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 22 Omega = +11.607925466269 eV lamdba = +106.82 nm = +17.3130 = +0.3574 = -6.0625\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0144 dy = -0.0185 dz = +0.0251 |d|^2 = +0.0012 f = +0.0003\r\n", "T00 ERR ... HOMO-0 -> LUMO+7 : 79.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 23 Omega = +11.662795963858 eV lamdba = +106.32 nm = +17.9567 = +0.3447 = -6.6385\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0123 dy = -0.0113 dz = -0.0176 |d|^2 = +0.0006 f = +0.0002\r\n", + "T00 ERR ... S = 23 Omega = +11.662795963859 eV lamdba = +106.32 nm = +17.9567 = +0.3447 = -6.6385\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0123 dy = +0.0113 dz = +0.0176 |d|^2 = +0.0006 f = +0.0002\r\n", "T00 ERR ... HOMO-5 -> LUMO+1 : 62.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 24 Omega = +11.756860002567 eV lamdba = +105.47 nm = +18.1405 = +0.4432 = -6.8268\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0834 dy = -0.0943 dz = +0.1890 |d|^2 = +0.0515 f = +0.0148\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0834 dy = +0.0943 dz = -0.1890 |d|^2 = +0.0515 f = +0.0148\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 25 Omega = +11.901558729543 eV lamdba = +104.19 nm = +17.3294 = +0.2544 = -5.6823\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0150 dy = -0.0235 dz = +0.0264 |d|^2 = +0.0015 f = +0.0004\r\n", "T00 ERR ... HOMO-1 -> LUMO+6 : 79.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 26 Omega = +12.037040775789 eV lamdba = +103.02 nm = +18.0261 = +0.4450 = -6.4341\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0131 dy = -0.0147 dz = +0.0028 |d|^2 = +0.0004 f = +0.0001\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0131 dy = +0.0147 dz = -0.0028 |d|^2 = +0.0004 f = +0.0001\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 53.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 27 Omega = +12.112288296279 eV lamdba = +102.38 nm = +18.4099 = +0.7554 = -7.0530\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0000 dy = -0.1628 dz = -0.0990 |d|^2 = +0.0363 f = +0.0108\r\n", + "T00 ERR ... S = 27 Omega = +12.112288296278 eV lamdba = +102.38 nm = +18.4099 = +0.7554 = -7.0530\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0000 dy = +0.1628 dz = +0.0990 |d|^2 = +0.0363 f = +0.0108\r\n", "T00 ERR ... HOMO-5 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 28 Omega = +12.150320215135 eV lamdba = +102.05 nm = +17.6356 = +0.1925 = -5.6778\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0618 dy = -0.0845 dz = +0.1210 |d|^2 = +0.0256 f = +0.0076\r\n", + "T00 ERR ... S = 28 Omega = +12.150320215136 eV lamdba = +102.05 nm = +17.6356 = +0.1925 = -5.6778\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0618 dy = +0.0845 dz = -0.1210 |d|^2 = +0.0256 f = +0.0076\r\n", "T00 ERR ... HOMO-1 -> LUMO+7 : 90.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 29 Omega = +12.369737882800 eV lamdba = +100.24 nm = +18.4381 = +0.3373 = -6.4057\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0168 dy = -0.1299 dz = -0.0784 |d|^2 = +0.0233 f = +0.0071\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0168 dy = +0.1299 dz = +0.0784 |d|^2 = +0.0233 f = +0.0071\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 30 Omega = +12.443950433077 eV lamdba = +99.65 nm = +18.1232 = +0.3008 = -5.9801\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2044 dy = +0.0526 dz = -0.0840 |d|^2 = +0.0516 f = +0.0157\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.2044 dy = -0.0526 dz = +0.0840 |d|^2 = +0.0516 f = +0.0157\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 31 Omega = +12.548577041962 eV lamdba = +98.82 nm = +19.0420 = +0.2881 = -6.7816\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0165 dy = +0.0300 dz = -0.0644 |d|^2 = +0.0053 f = +0.0016\r\n", + "T00 ERR ... S = 31 Omega = +12.548577041961 eV lamdba = +98.82 nm = +19.0420 = +0.2881 = -6.7816\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0165 dy = -0.0300 dz = +0.0644 |d|^2 = +0.0053 f = +0.0016\r\n", "T00 ERR ... HOMO-6 -> LUMO+2 : 60.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 32 Omega = +12.976553297250 eV lamdba = +95.56 nm = +18.9763 = +0.5347 = -6.5344\r\n", @@ -4253,21 +4227,21 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -1.0327 dy = +0.2502 dz = -0.4241 |d|^2 = +1.3090 f = +0.4235\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 34 Omega = +13.275217384894 eV lamdba = +93.41 nm = +19.3090 = +0.3481 = -6.3819\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0382 dy = +0.0228 dz = -0.0967 |d|^2 = +0.0113 f = +0.0037\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0382 dy = -0.0228 dz = +0.0967 |d|^2 = +0.0113 f = +0.0037\r\n", "T00 ERR ... HOMO-5 -> LUMO+3 : 54.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 35 Omega = +13.560399064694 eV lamdba = +91.44 nm = +19.5229 = +0.1776 = -6.1401\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0087 dy = -0.0341 dz = +0.1210 |d|^2 = +0.0159 f = +0.0053\r\n", "T00 ERR ... HOMO-7 -> LUMO+0 : 58.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 36 Omega = +13.599049754538 eV lamdba = +91.18 nm = +19.7704 = +0.3681 = -6.5395\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0070 dy = -0.0147 dz = -0.0015 |d|^2 = +0.0003 f = +0.0001\r\n", + "T00 ERR ... S = 36 Omega = +13.599049754540 eV lamdba = +91.18 nm = +19.7704 = +0.3681 = -6.5395\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0070 dy = +0.0147 dz = +0.0015 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... HOMO-0 -> LUMO+8 : 97.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 37 Omega = +13.606935903296 eV lamdba = +91.13 nm = +19.3205 = +0.4711 = -6.1847\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0825 dy = +0.2668 dz = +0.0796 |d|^2 = +0.0843 f = +0.0281\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 38 Omega = +13.693115965999 eV lamdba = +90.56 nm = +19.4279 = +0.6066 = -6.3413\r\n", + "T00 ERR ... S = 38 Omega = +13.693115966000 eV lamdba = +90.56 nm = +19.4279 = +0.6066 = -6.3413\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6668 dy = +0.0795 dz = -0.2459 |d|^2 = +0.5114 f = +0.1716\r\n", "T00 ERR ... HOMO-3 -> LUMO+3 : 66.3%\r\n", "T00 ERR ... \r\n", @@ -4275,34 +4249,34 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0132 dy = -0.0935 dz = +0.2304 |d|^2 = +0.0620 f = +0.0208\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 40 Omega = +13.887476927376 eV lamdba = +89.29 nm = +19.3568 = +0.2959 = -5.7653\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0103 dy = -0.2710 dz = -0.1354 |d|^2 = +0.0919 f = +0.0313\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0103 dy = +0.2710 dz = +0.1354 |d|^2 = +0.0919 f = +0.0313\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 41 Omega = +13.959330130470 eV lamdba = +88.83 nm = +19.8859 = +0.2090 = -6.1355\r\n", + "T00 ERR ... S = 41 Omega = +13.959330130471 eV lamdba = +88.83 nm = +19.8859 = +0.2090 = -6.1355\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0366 dy = +0.0150 dz = +0.0082 |d|^2 = +0.0016 f = +0.0006\r\n", "T00 ERR ... HOMO-1 -> LUMO+8 : 76.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 42 Omega = +14.137623956323 eV lamdba = +87.71 nm = +20.0551 = +0.5871 = -6.5045\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +1.0766 dy = -0.2209 dz = +0.4702 |d|^2 = +1.4289 f = +0.4949\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -1.0766 dy = +0.2209 dz = -0.4702 |d|^2 = +1.4289 f = +0.4949\r\n", "T00 ERR ... HOMO-3 -> LUMO+4 : 65.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 43 Omega = +14.263535336240 eV lamdba = +86.93 nm = +20.1826 = +0.7262 = -6.6452\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0600 dy = +0.7692 dz = +0.4404 |d|^2 = +0.7892 f = +0.2758\r\n", "T00 ERR ... HOMO-4 -> LUMO+4 : 62.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 44 Omega = +14.426650670781 eV lamdba = +85.95 nm = +20.4878 = +0.9303 = -6.9914\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0423 dy = +1.3762 dz = +0.7543 |d|^2 = +2.4649 f = +0.8712\r\n", + "T00 ERR ... S = 44 Omega = +14.426650670780 eV lamdba = +85.95 nm = +20.4878 = +0.9303 = -6.9914\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0423 dy = -1.3762 dz = -0.7543 |d|^2 = +2.4649 f = +0.8712\r\n", "T00 ERR ... HOMO-6 -> LUMO+3 : 60.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 45 Omega = +14.592853690429 eV lamdba = +84.97 nm = +20.8169 = +0.3343 = -6.5583\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0202 dy = +0.0146 dz = -0.0140 |d|^2 = +0.0008 f = +0.0003\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0202 dy = -0.0146 dz = +0.0140 |d|^2 = +0.0008 f = +0.0003\r\n", "T00 ERR ... HOMO-9 -> LUMO+0 : 74.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 46 Omega = +14.691717588702 eV lamdba = +84.40 nm = +19.9718 = +0.2324 = -5.5125\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0618 dy = +0.2486 dz = +0.0979 |d|^2 = +0.0752 f = +0.0271\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0618 dy = -0.2486 dz = -0.0979 |d|^2 = +0.0752 f = +0.0271\r\n", "T00 ERR ... HOMO-2 -> LUMO+6 : 78.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 47 Omega = +14.864091648669 eV lamdba = +83.42 nm = +20.7752 = +0.6354 = -6.5465\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0388 dy = +0.8148 dz = +0.4023 |d|^2 = +0.8273 f = +0.3013\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0388 dy = -0.8148 dz = -0.4023 |d|^2 = +0.8273 f = +0.3013\r\n", "T00 ERR ... HOMO-6 -> LUMO+4 : 54.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 48 Omega = +14.882187874598 eV lamdba = +83.32 nm = +20.2671 = +0.3229 = -5.7077\r\n", @@ -4310,20 +4284,20 @@ "T00 ERR ... HOMO-2 -> LUMO+7 : 84.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 49 Omega = +14.928613007808 eV lamdba = +83.06 nm = +20.9576 = +0.4786 = -6.5076\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1771 dy = -0.1686 dz = +0.3305 |d|^2 = +0.1690 f = +0.0618\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1771 dy = +0.1686 dz = -0.3305 |d|^2 = +0.1690 f = +0.0618\r\n", "T00 ERR ... HOMO-8 -> LUMO+0 : 53.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 50 Omega = +14.973168211413 eV lamdba = +82.81 nm = +20.5399 = +0.1903 = -5.7571\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0835 dy = -0.0422 dz = +0.1304 |d|^2 = +0.0258 f = +0.0094\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0835 dy = +0.0422 dz = -0.1304 |d|^2 = +0.0258 f = +0.0094\r\n", "T00 ERR ... HOMO-5 -> LUMO+5 : 84.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 51 Omega = +15.305042766791 eV lamdba = +81.02 nm = +20.8843 = +0.4161 = -5.9954\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1176 dy = -0.3718 dz = -0.1336 |d|^2 = +0.1699 f = +0.0637\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1176 dy = +0.3718 dz = +0.1336 |d|^2 = +0.1699 f = +0.0637\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 52 Omega = +15.316311114507 eV lamdba = +80.96 nm = +20.9096 = +0.3832 = -5.9764\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4515 dy = +0.0009 dz = -0.2445 |d|^2 = +0.2637 f = +0.0989\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 53 Omega = +15.407588894007 eV lamdba = +80.48 nm = +21.8081 = +0.3376 = -6.7381\r\n", + "T00 ERR ... S = 53 Omega = +15.407588894006 eV lamdba = +80.48 nm = +21.8081 = +0.3376 = -6.7381\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0135 dy = -0.0022 dz = +0.0533 |d|^2 = +0.0030 f = +0.0011\r\n", "T00 ERR ... HOMO-7 -> LUMO+2 : 64.0%\r\n", "T00 ERR ... \r\n", @@ -4331,26 +4305,26 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1188 dy = -0.1284 dz = +0.2215 |d|^2 = +0.0797 f = +0.0301\r\n", "T00 ERR ... HOMO-0 -> LUMO+9 : 77.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 55 Omega = +15.617223788022 eV lamdba = +79.40 nm = +21.5720 = +0.8477 = -6.8025\r\n", + "T00 ERR ... S = 55 Omega = +15.617223788023 eV lamdba = +79.40 nm = +21.5720 = +0.8477 = -6.8025\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0880 dy = +1.2557 dz = +0.6227 |d|^2 = +1.9724 f = +0.7547\r\n", "T00 ERR ... HOMO-3 -> LUMO+6 : 55.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 56 Omega = +15.776849875525 eV lamdba = +78.60 nm = +21.5868 = +0.1571 = -5.9670\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0173 dy = +0.0565 dz = +0.0177 |d|^2 = +0.0038 f = +0.0015\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0173 dy = -0.0565 dz = -0.0177 |d|^2 = +0.0038 f = +0.0015\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 65.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 57 Omega = +15.903027841707 eV lamdba = +77.97 nm = +21.4759 = +0.4101 = -5.9829\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1622 dy = -0.0049 dz = +0.0348 |d|^2 = +0.0275 f = +0.0107\r\n", "T00 ERR ... HOMO-5 -> LUMO+6 : 53.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 58 Omega = +15.928636719951 eV lamdba = +77.85 nm = +21.6431 = +0.6451 = -6.3596\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5481 dy = -0.1608 dz = +0.2226 |d|^2 = +0.3758 f = +0.1467\r\n", + "T00 ERR ... S = 58 Omega = +15.928636719952 eV lamdba = +77.85 nm = +21.6431 = +0.6451 = -6.3596\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5481 dy = +0.1608 dz = -0.2226 |d|^2 = +0.3758 f = +0.1467\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 59 Omega = +16.161317413482 eV lamdba = +76.73 nm = +21.6726 = +0.3120 = -5.8233\r\n", + "T00 ERR ... S = 59 Omega = +16.161317413483 eV lamdba = +76.73 nm = +21.6726 = +0.3120 = -5.8233\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0397 dy = -0.2694 dz = +0.0638 |d|^2 = +0.0782 f = +0.0310\r\n", "T00 ERR ... HOMO-5 -> LUMO+7 : 59.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 60 Omega = +16.165981716058 eV lamdba = +76.70 nm = +21.8232 = +0.4076 = -6.0649\r\n", + "T00 ERR ... S = 60 Omega = +16.165981716059 eV lamdba = +76.70 nm = +21.8232 = +0.4076 = -6.0649\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0868 dy = +0.2849 dz = +0.2737 |d|^2 = +0.1636 f = +0.0648\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 61 Omega = +16.257142990328 eV lamdba = +76.27 nm = +22.1329 = +0.9278 = -6.8036\r\n", @@ -4364,8 +4338,8 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1649 dy = -0.5202 dz = -0.3658 |d|^2 = +0.4316 f = +0.1733\r\n", "T00 ERR ... HOMO-4 -> LUMO+7 : 56.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 64 Omega = +16.713529772274 eV lamdba = +74.19 nm = +22.9392 = +0.4020 = -6.6276\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0097 dy = +0.0070 dz = -0.0200 |d|^2 = +0.0005 f = +0.0002\r\n", + "T00 ERR ... S = 64 Omega = +16.713529772272 eV lamdba = +74.19 nm = +22.9392 = +0.4020 = -6.6276\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0097 dy = -0.0070 dz = +0.0200 |d|^2 = +0.0005 f = +0.0002\r\n", "T00 ERR ... HOMO-8 -> LUMO+2 : 59.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 65 Omega = +16.904014962336 eV lamdba = +73.36 nm = +22.4277 = +0.3124 = -5.8361\r\n", @@ -4376,20 +4350,20 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4239 dy = -0.1363 dz = +0.1748 |d|^2 = +0.2288 f = +0.0952\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 67 Omega = +17.034095975147 eV lamdba = +72.80 nm = +22.8272 = +0.3359 = -6.1290\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0240 dy = -0.0090 dz = -0.0001 |d|^2 = +0.0007 f = +0.0003\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0240 dy = +0.0090 dz = +0.0001 |d|^2 = +0.0007 f = +0.0003\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 68 Omega = +17.214715383252 eV lamdba = +72.03 nm = +22.9047 = +0.4888 = -6.1788\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1186 dy = -0.0235 dz = -0.0735 |d|^2 = +0.0200 f = +0.0084\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1186 dy = +0.0235 dz = +0.0735 |d|^2 = +0.0200 f = +0.0084\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 69 Omega = +17.292747174784 eV lamdba = +71.71 nm = +23.5705 = +0.2318 = -6.5095\r\n", + "T00 ERR ... S = 69 Omega = +17.292747174783 eV lamdba = +71.71 nm = +23.5705 = +0.2318 = -6.5095\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0638 dy = -0.0274 dz = +0.0478 |d|^2 = +0.0071 f = +0.0030\r\n", "T00 ERR ... HOMO-0 -> LUMO+10 : 93.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 70 Omega = +17.298616204968 eV lamdba = +71.68 nm = +23.2613 = +0.9645 = -6.9272\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.2415 dy = +0.1285 dz = -0.2594 |d|^2 = +0.1421 f = +0.0602\r\n", + "T00 ERR ... S = 70 Omega = +17.298616204967 eV lamdba = +71.68 nm = +23.2613 = +0.9645 = -6.9272\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2415 dy = -0.1285 dz = +0.2594 |d|^2 = +0.1421 f = +0.0602\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 71 Omega = +17.448991088648 eV lamdba = +71.06 nm = +23.2748 = +0.3041 = -6.1299\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.2163 dy = -0.0414 dz = +0.1116 |d|^2 = +0.0609 f = +0.0261\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2163 dy = +0.0414 dz = -0.1116 |d|^2 = +0.0609 f = +0.0261\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 72 Omega = +17.520647809134 eV lamdba = +70.77 nm = +23.0099 = +0.5430 = -6.0323\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8686 dy = +0.2297 dz = -0.3618 |d|^2 = +0.9382 f = +0.4027\r\n", @@ -4398,51 +4372,51 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2562 dy = -0.2285 dz = +0.4571 |d|^2 = +0.3268 f = +0.1418\r\n", "T00 ERR ... HOMO-1 -> LUMO+10 : 53.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 74 Omega = +17.836298783158 eV lamdba = +69.52 nm = +23.9617 = +1.0960 = -7.2214\r\n", + "T00 ERR ... S = 74 Omega = +17.836298783159 eV lamdba = +69.52 nm = +23.9617 = +1.0960 = -7.2214\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.3664 dy = +0.4047 dz = -0.7235 |d|^2 = +0.8215 f = +0.3590\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 75 Omega = +18.087259572580 eV lamdba = +68.56 nm = +23.9242 = +1.0949 = -6.9318\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.9927 dy = +0.2892 dz = -0.3808 |d|^2 = +1.2140 f = +0.5380\r\n", + "T00 ERR ... S = 75 Omega = +18.087259572581 eV lamdba = +68.56 nm = +23.9242 = +1.0949 = -6.9318\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9927 dy = -0.2892 dz = +0.3808 |d|^2 = +1.2140 f = +0.5380\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 76 Omega = +18.144849492378 eV lamdba = +68.34 nm = +24.4378 = +0.5461 = -6.8390\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0716 dy = +0.6575 dz = +0.3898 |d|^2 = +0.5893 f = +0.2620\r\n", + "T00 ERR ... S = 76 Omega = +18.144849492379 eV lamdba = +68.34 nm = +24.4378 = +0.5461 = -6.8390\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0716 dy = -0.6575 dz = -0.3898 |d|^2 = +0.5893 f = +0.2620\r\n", "T00 ERR ... HOMO-4 -> LUMO+8 : 52.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 77 Omega = +18.320320702131 eV lamdba = +67.68 nm = +24.2169 = +0.5587 = -6.4553\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1445 dy = +0.0036 dz = -0.1074 |d|^2 = +0.0324 f = +0.0146\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 78 Omega = +18.362325034038 eV lamdba = +67.53 nm = +24.4927 = +0.1908 = -6.3211\r\n", + "T00 ERR ... S = 78 Omega = +18.362325034039 eV lamdba = +67.53 nm = +24.4927 = +0.1908 = -6.3211\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1537 dy = +0.1104 dz = -0.2310 |d|^2 = +0.0892 f = +0.0401\r\n", "T00 ERR ... HOMO-0 -> LUMO+11 : 76.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 79 Omega = +18.550409183279 eV lamdba = +66.84 nm = +24.2870 = +0.6684 = -6.4050\r\n", + "T00 ERR ... S = 79 Omega = +18.550409183280 eV lamdba = +66.84 nm = +24.2870 = +0.6684 = -6.4050\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0027 dy = +0.0905 dz = +0.0626 |d|^2 = +0.0121 f = +0.0055\r\n", "T00 ERR ... HOMO-8 -> LUMO+3 : 60.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 80 Omega = +18.569586899643 eV lamdba = +66.78 nm = +24.3662 = +0.3965 = -6.1930\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0332 dy = -0.0930 dz = -0.0308 |d|^2 = +0.0107 f = +0.0049\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0332 dy = +0.0930 dz = +0.0308 |d|^2 = +0.0107 f = +0.0049\r\n", "T00 ERR ... HOMO-2 -> LUMO+9 : 64.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 81 Omega = +18.612252891394 eV lamdba = +66.62 nm = +24.9586 = +0.2384 = -6.5847\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0034 dy = -0.0018 dz = -0.0064 |d|^2 = +0.0001 f = +0.0000\r\n", + "T00 ERR ... S = 81 Omega = +18.612252891395 eV lamdba = +66.62 nm = +24.9586 = +0.2384 = -6.5847\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0034 dy = +0.0018 dz = +0.0064 |d|^2 = +0.0001 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+11 : 95.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 82 Omega = +18.645266375804 eV lamdba = +66.50 nm = +24.2065 = +0.3843 = -5.9456\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0233 dy = -0.1204 dz = -0.0524 |d|^2 = +0.0178 f = +0.0081\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0233 dy = +0.1204 dz = +0.0524 |d|^2 = +0.0178 f = +0.0081\r\n", "T00 ERR ... HOMO-9 -> LUMO+3 : 64.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 83 Omega = +18.951259034698 eV lamdba = +65.43 nm = +24.8950 = +0.3852 = -6.3290\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0364 dy = +0.4663 dz = +0.2319 |d|^2 = +0.2726 f = +0.1266\r\n", + "T00 ERR ... S = 83 Omega = +18.951259034699 eV lamdba = +65.43 nm = +24.8950 = +0.3852 = -6.3290\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0364 dy = -0.4663 dz = -0.2319 |d|^2 = +0.2726 f = +0.1266\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 84 Omega = +19.045930752231 eV lamdba = +65.11 nm = +24.8021 = +0.5401 = -6.2964\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5850 dy = +0.1094 dz = -0.2473 |d|^2 = +0.4154 f = +0.1938\r\n", "T00 ERR ... HOMO-8 -> LUMO+4 : 61.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 85 Omega = +19.094894470989 eV lamdba = +64.94 nm = +24.5918 = +0.2337 = -5.7306\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0422 dy = -0.4131 dz = -0.2431 |d|^2 = +0.2315 f = +0.1083\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0422 dy = +0.4131 dz = +0.2431 |d|^2 = +0.2315 f = +0.1083\r\n", "T00 ERR ... HOMO-7 -> LUMO+5 : 65.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 86 Omega = +19.319493090349 eV lamdba = +64.18 nm = +25.6091 = +0.7397 = -7.0293\r\n", + "T00 ERR ... S = 86 Omega = +19.319493090348 eV lamdba = +64.18 nm = +25.6091 = +0.7397 = -7.0293\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0489 dy = +0.0392 dz = -0.0885 |d|^2 = +0.0118 f = +0.0056\r\n", "T00 ERR ... HOMO-11 -> LUMO+0 : 96.9%\r\n", "T00 ERR ... \r\n", @@ -4450,30 +4424,30 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0009 dy = -0.0064 dz = +0.0041 |d|^2 = +0.0001 f = +0.0000\r\n", "T00 ERR ... HOMO-10 -> LUMO+0 : 95.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 88 Omega = +19.410446281933 eV lamdba = +63.88 nm = +25.0195 = +0.5873 = -6.1964\r\n", + "T00 ERR ... S = 88 Omega = +19.410446281934 eV lamdba = +63.88 nm = +25.0195 = +0.5873 = -6.1964\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0245 dy = +0.4296 dz = +0.2052 |d|^2 = +0.2272 f = +0.1081\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 89 Omega = +19.519116513731 eV lamdba = +63.53 nm = +25.1591 = +0.4968 = -6.1367\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0196 dy = +0.4357 dz = +0.2428 |d|^2 = +0.2491 f = +0.1191\r\n", + "T00 ERR ... S = 89 Omega = +19.519116513732 eV lamdba = +63.53 nm = +25.1591 = +0.4968 = -6.1367\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0196 dy = -0.4357 dz = -0.2428 |d|^2 = +0.2491 f = +0.1191\r\n", "T00 ERR ... HOMO-7 -> LUMO+6 : 89.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 90 Omega = +19.715914892807 eV lamdba = +62.89 nm = +25.7890 = +0.2633 = -6.3365\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0232 dy = +0.0088 dz = +0.0155 |d|^2 = +0.0009 f = +0.0004\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0232 dy = -0.0088 dz = -0.0155 |d|^2 = +0.0009 f = +0.0004\r\n", "T00 ERR ... HOMO-5 -> LUMO+9 : 88.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 91 Omega = +19.812982932673 eV lamdba = +62.59 nm = +25.6717 = +0.5817 = -6.4404\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5028 dy = -0.1235 dz = +0.2060 |d|^2 = +0.3105 f = +0.1507\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5028 dy = +0.1235 dz = -0.2060 |d|^2 = +0.3105 f = +0.1507\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 92 Omega = +19.937306936555 eV lamdba = +62.19 nm = +25.9168 = +0.1874 = -6.1669\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0617 dy = -0.1065 dz = +0.0042 |d|^2 = +0.0152 f = +0.0074\r\n", "T00 ERR ... HOMO-0 -> LUMO+12 : 81.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 93 Omega = +19.973429692380 eV lamdba = +62.08 nm = +26.3953 = +0.5587 = -6.9806\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.3574 dy = +0.0914 dz = -0.1517 |d|^2 = +0.1591 f = +0.0779\r\n", + "T00 ERR ... S = 93 Omega = +19.973429692379 eV lamdba = +62.08 nm = +26.3953 = +0.5587 = -6.9806\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.3574 dy = -0.0914 dz = +0.1517 |d|^2 = +0.1591 f = +0.0779\r\n", "T00 ERR ... HOMO-2 -> LUMO+10 : 86.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 94 Omega = +20.070715566548 eV lamdba = +61.78 nm = +25.6566 = +0.1807 = -5.7666\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0714 dy = +0.1117 dz = +0.0969 |d|^2 = +0.0269 f = +0.0132\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0714 dy = -0.1117 dz = -0.0969 |d|^2 = +0.0269 f = +0.0132\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 95 Omega = +20.134450706713 eV lamdba = +61.59 nm = +25.8790 = +0.4517 = -6.1962\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0129 dy = +0.3427 dz = +0.1842 |d|^2 = +0.1515 f = +0.0747\r\n", @@ -4482,26 +4456,26 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1080 dy = -0.0372 dz = +0.0381 |d|^2 = +0.0145 f = +0.0072\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 97 Omega = +20.515749852788 eV lamdba = +60.44 nm = +26.8380 = +0.3199 = -6.6422\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1120 dy = +0.1115 dz = -0.2191 |d|^2 = +0.0730 f = +0.0367\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1120 dy = -0.1115 dz = +0.2191 |d|^2 = +0.0730 f = +0.0367\r\n", "T00 ERR ... HOMO-1 -> LUMO+13 : 95.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 98 Omega = +20.551625149066 eV lamdba = +60.34 nm = +26.5521 = +0.6403 = -6.6408\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1019 dy = +0.2932 dz = +0.1384 |d|^2 = +0.1155 f = +0.0582\r\n", "T00 ERR ... HOMO-1 -> LUMO+12 : 53.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 99 Omega = +20.588338335084 eV lamdba = +60.23 nm = +26.2491 = +0.6873 = -6.3481\r\n", + "T00 ERR ... S = 99 Omega = +20.588338335085 eV lamdba = +60.23 nm = +26.2491 = +0.6873 = -6.3481\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0060 dy = -0.6637 dz = -0.3664 |d|^2 = +0.5748 f = +0.2899\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 100 Omega = +20.614077112944 eV lamdba = +60.15 nm = +26.5955 = +0.2332 = -6.2146\r\n", + "T00 ERR ... S = 100 Omega = +20.614077112945 eV lamdba = +60.15 nm = +26.5955 = +0.2332 = -6.2146\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0051 dy = -0.1405 dz = -0.1277 |d|^2 = +0.0361 f = +0.0182\r\n", "T00 ERR ... HOMO-0 -> LUMO+13 : 59.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:26 BSE calculation took 7.313376802 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:18:26 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-23 5:33:22 BSE calculation took 6.863865537 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:33:22 GWBSE calculation finished \r\n", "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n", "T00 ERR ... No State found by tracker using last state: s1\r\n", - "T00 ERR ... 2024-8-16 5:18:26 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:18:26 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-23 5:33:22 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:33:22 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -4537,10 +4511,10 @@ "execution_count": 23, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:18:27.166074Z", - "iopub.status.busy": "2024-08-16T05:18:27.165466Z", - "iopub.status.idle": "2024-08-16T05:18:27.248395Z", - "shell.execute_reply": "2024-08-16T05:18:27.247914Z" + "iopub.execute_input": "2024-08-23T05:33:23.241963Z", + "iopub.status.busy": "2024-08-23T05:33:23.241746Z", + "iopub.status.idle": "2024-08-23T05:33:23.324042Z", + "shell.execute_reply": "2024-08-23T05:33:23.323543Z" } }, "outputs": [], @@ -4587,10 +4561,10 @@ "execution_count": 24, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:18:27.251502Z", - "iopub.status.busy": "2024-08-16T05:18:27.251087Z", - "iopub.status.idle": "2024-08-16T05:18:27.563265Z", - "shell.execute_reply": "2024-08-16T05:18:27.562688Z" + "iopub.execute_input": "2024-08-23T05:33:23.326960Z", + "iopub.status.busy": "2024-08-23T05:33:23.326649Z", + "iopub.status.idle": "2024-08-23T05:33:23.635899Z", + "shell.execute_reply": "2024-08-23T05:33:23.635323Z" } }, "outputs": [], @@ -4608,10 +4582,10 @@ "execution_count": 25, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:18:27.566145Z", - "iopub.status.busy": "2024-08-16T05:18:27.565766Z", - "iopub.status.idle": "2024-08-16T05:18:27.722251Z", - "shell.execute_reply": "2024-08-16T05:18:27.721531Z" + "iopub.execute_input": "2024-08-23T05:33:23.638737Z", + "iopub.status.busy": "2024-08-23T05:33:23.638296Z", + "iopub.status.idle": "2024-08-23T05:33:23.790524Z", + "shell.execute_reply": "2024-08-23T05:33:23.789910Z" } }, "outputs": [ diff --git a/.doctrees/nbsphinx/xtp-tutorials/geometry_optimization.ipynb b/.doctrees/nbsphinx/xtp-tutorials/geometry_optimization.ipynb index 67140586a..377de4107 100644 --- a/.doctrees/nbsphinx/xtp-tutorials/geometry_optimization.ipynb +++ b/.doctrees/nbsphinx/xtp-tutorials/geometry_optimization.ipynb @@ -16,10 +16,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:18:30.101636Z", - "iopub.status.busy": "2024-08-16T05:18:30.101422Z", - "iopub.status.idle": "2024-08-16T05:18:30.621173Z", - "shell.execute_reply": "2024-08-16T05:18:30.620687Z" + "iopub.execute_input": "2024-08-23T05:33:26.141730Z", + "iopub.status.busy": "2024-08-23T05:33:26.141532Z", + "iopub.status.idle": "2024-08-23T05:33:26.661637Z", + "shell.execute_reply": "2024-08-23T05:33:26.661043Z" } }, "outputs": [], @@ -44,10 +44,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:18:30.624543Z", - "iopub.status.busy": "2024-08-16T05:18:30.623911Z", - "iopub.status.idle": "2024-08-16T05:18:30.635335Z", - "shell.execute_reply": "2024-08-16T05:18:30.634902Z" + "iopub.execute_input": "2024-08-23T05:33:26.664951Z", + "iopub.status.busy": "2024-08-23T05:33:26.664499Z", + "iopub.status.idle": "2024-08-23T05:33:26.676436Z", + "shell.execute_reply": "2024-08-23T05:33:26.675906Z" } }, "outputs": [], @@ -75,10 +75,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:18:30.638135Z", - "iopub.status.busy": "2024-08-16T05:18:30.637668Z", - "iopub.status.idle": "2024-08-16T05:18:30.643234Z", - "shell.execute_reply": "2024-08-16T05:18:30.642824Z" + "iopub.execute_input": "2024-08-23T05:33:26.679177Z", + "iopub.status.busy": "2024-08-23T05:33:26.678927Z", + "iopub.status.idle": "2024-08-23T05:33:26.685079Z", + "shell.execute_reply": "2024-08-23T05:33:26.684667Z" } }, "outputs": [], @@ -115,10 +115,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:18:30.645706Z", - "iopub.status.busy": "2024-08-16T05:18:30.645325Z", - "iopub.status.idle": "2024-08-16T05:19:16.500372Z", - "shell.execute_reply": "2024-08-16T05:19:16.499726Z" + "iopub.execute_input": "2024-08-23T05:33:26.687487Z", + "iopub.status.busy": "2024-08-23T05:33:26.687294Z", + "iopub.status.idle": "2024-08-23T05:34:12.688558Z", + "shell.execute_reply": "2024-08-23T05:34:12.687971Z" } }, "outputs": [ @@ -159,15 +159,25 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -209,9 +219,6 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -223,14 +230,7 @@ "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -238,8 +238,8 @@ { "data": { "text/plain": [ - "array([[-3.51150220e-08, -3.51576546e-08, 3.19442265e-01],\n", - " [ 3.50510732e-08, 3.51292329e-08, -3.19442265e-01]])" + "array([[-3.50794949e-08, -3.51434437e-08, 3.19442265e-01],\n", + " [ 3.51363383e-08, 3.52073926e-08, -3.19442265e-01]])" ] }, "execution_count": 4, @@ -265,10 +265,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:19:16.503122Z", - "iopub.status.busy": "2024-08-16T05:19:16.502920Z", - "iopub.status.idle": "2024-08-16T05:28:28.215194Z", - "shell.execute_reply": "2024-08-16T05:28:28.214630Z" + "iopub.execute_input": "2024-08-23T05:34:12.691290Z", + "iopub.status.busy": "2024-08-23T05:34:12.690890Z", + "iopub.status.idle": "2024-08-23T05:43:24.052237Z", + "shell.execute_reply": "2024-08-23T05:43:24.051666Z" } }, "outputs": [ @@ -277,24 +277,27 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Step Time Energy fmax\n", + "GoodOldQuasiNewton: 0 05:34:16 -113.101204 0.3194\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Step Time Energy fmax\n", - "GoodOldQuasiNewton: 0 05:19:20 -113.101204 0.3194\n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", + "\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" ] }, @@ -304,9 +307,6 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -317,6 +317,9 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -327,9 +330,6 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -341,16 +341,16 @@ "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", + "\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" @@ -363,15 +363,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -414,7 +414,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.04277062912263929\n" + "Abs Gbar estimate 0.04277062911883388\n" ] }, { @@ -431,7 +431,7 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 1 05:20:10 -113.098913 0.3194\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 1 05:35:06 -113.098913 0.3194\n" ] }, { @@ -439,7 +439,14 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz\n", @@ -454,15 +461,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz\n", @@ -477,9 +484,6 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -500,15 +504,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" @@ -530,7 +534,17 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.09891342922342 -113.10120446793368\n" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlenergies -113.09891342922342 -113.10120446793366\n" ] }, { @@ -565,7 +579,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.10842867544612222\n" + "Abs Gbar estimate 0.10842867543647502\n" ] }, { @@ -573,24 +587,24 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 2 05:35:56 -113.100204 0.1650\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 2 05:21:00 -113.100204 0.1650\n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -599,7 +613,8 @@ "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { @@ -607,26 +622,25 @@ "output_type": "stream", "text": [ "\n", - "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", + " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" @@ -689,9 +703,6 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -702,7 +713,17 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.10020359454816 -113.10120446793368\n" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlenergies -113.10020359454822 -113.10120446793366\n" ] }, { @@ -737,14 +758,15 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.15250769806720998\n" + "Abs Gbar estimate 0.1525076980536409\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { @@ -752,9 +774,8 @@ "output_type": "stream", "text": [ "\n", - "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 3 05:21:52 -113.100741 0.1326\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 3 05:36:47 -113.100741 0.1326\n" ] }, { @@ -762,19 +783,16 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", + "\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" @@ -808,30 +826,24 @@ "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" @@ -853,73 +865,82 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.1007413294439 -113.10120446793368\n" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "reject step\n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "new radius 0.001531 \n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlenergies -113.10074132944393 -113.10120446793366\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "eigenvalues 20.00 20.00 20.00 \n" + "reject step\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Corrected Newton step: abs(D) = 0.02 \n" + "new radius 0.001531 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.1773597097862333\n" + "eigenvalues 20.00 20.00 20.00 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "Corrected Newton step: abs(D) = 0.02 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 4 05:22:42 -113.100982 0.1157\n" + "Abs Gbar estimate 0.17735970977045312\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 4 05:37:38 -113.100982 0.1157\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" @@ -942,15 +963,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz\n", @@ -965,6 +986,9 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -975,15 +999,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" @@ -995,9 +1019,6 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -1008,17 +1029,17 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.1009823679656 -113.10120446793368\n" + "... ... Writing output to CO_summary.xmlenergies -113.10098236796568 -113.10120446793366\n" ] }, { @@ -1053,7 +1074,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.19048884058664878\n" + "Abs Gbar estimate 0.19048884054565146\n" ] }, { @@ -1070,7 +1091,7 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 5 05:23:32 -113.101096 0.1070\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 5 05:38:28 -113.101096 0.1070\n" ] }, { @@ -1078,7 +1099,14 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" @@ -1100,15 +1128,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1120,15 +1148,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1140,15 +1168,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1173,17 +1201,17 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.1010958025799 -113.10120446793368\n" + "... ... Writing output to CO_summary.xmlenergies -113.10109580257983 -113.10120446793366\n" ] }, { @@ -1218,7 +1246,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.1972291872367522\n" + "Abs Gbar estimate 0.19722918721920413\n" ] }, { @@ -1235,7 +1263,7 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 6 05:24:23 -113.101151 0.1026\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 6 05:39:19 -113.101151 0.1026\n" ] }, { @@ -1243,6 +1271,9 @@ "output_type": "stream", "text": [ " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" ] }, @@ -1260,16 +1291,26 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Writing output to CO_summary.xml" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" @@ -1292,9 +1333,6 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -1325,9 +1363,6 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -1348,7 +1383,7 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.1011507349911 -113.10120446793368\n" + "... ... Writing output to CO_summary.xmlenergies -113.10115073499105 -113.10120446793366\n" ] }, { @@ -1362,14 +1397,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "Energy prediction factor 1.3134242792403898\n" + "Energy prediction factor 1.313424279351168\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Force prediction factor 0.9871071542306924\n" + "Force prediction factor 0.9871071542311567\n" ] }, { @@ -1404,7 +1439,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 2.7369110631344083e-48\n" + "Abs Gbar estimate 4.276423536147513e-50\n" ] }, { @@ -1414,7 +1449,7 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 7 05:25:13 -113.101164 0.1004\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 7 05:40:09 -113.101164 0.1004\n" ] }, { @@ -1424,6 +1459,9 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -1444,16 +1482,6 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", - "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -1464,6 +1492,9 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -1484,16 +1515,6 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", - "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -1504,15 +1525,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz\n", @@ -1527,7 +1548,7 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.101163690112 -113.1011507349911\n" + "... ... Writing output to CO_summary.xmlenergies -113.10116369011206 -113.10115073499105\n" ] }, { @@ -1541,14 +1562,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "Energy prediction factor 0.9946121348769481\n" + "Energy prediction factor 0.9946121498406919\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Force prediction factor -188.69767257578332\n" + "Force prediction factor -188.69767004871105\n" ] }, { @@ -1583,7 +1604,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.019708724427050954\n" + "Abs Gbar estimate 0.019708724425404257\n" ] }, { @@ -1593,7 +1614,7 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 8 05:26:03 -113.101178 0.0998\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 8 05:40:59 -113.101178 0.0998\n" ] }, { @@ -1601,17 +1622,14 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" @@ -1643,16 +1661,6 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", - "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -1686,6 +1694,9 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -1706,7 +1717,10 @@ "name": "stdout", "output_type": "stream", "text": [ - "energies -113.1011777702902 -113.101163690112\n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlenergies -113.1011777702902 -113.10116369011206\n" ] }, { @@ -1720,14 +1734,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "Energy prediction factor 3.6533507592029224e-05\n" + "Energy prediction factor 3.6529515083039144e-05\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Force prediction factor 0.0010677094591579654\n" + "Force prediction factor 0.0010676838932603863\n" ] }, { @@ -1762,14 +1776,15 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.018835386894402166\n" + "Abs Gbar estimate 0.018835386908769434\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { @@ -1777,9 +1792,8 @@ "output_type": "stream", "text": [ "\n", - "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 9 05:26:53 -113.101231 0.0993\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 9 05:41:49 -113.101231 0.0993\n" ] }, { @@ -1789,6 +1803,16 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -1812,15 +1836,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" @@ -1832,17 +1856,14 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", + " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" @@ -1855,15 +1876,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1875,9 +1896,6 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -1885,7 +1903,10 @@ "name": "stdout", "output_type": "stream", "text": [ - "energies -113.10123110034623 -113.1011777702902\n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlenergies -113.1012311003462 -113.1011777702902\n" ] }, { @@ -1899,14 +1920,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "Energy prediction factor 5.7842684507258824e-05\n" + "Energy prediction factor 5.7841527284052674e-05\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Force prediction factor 0.0024740302626458893\n" + "Force prediction factor 0.0024740293665392174\n" ] }, { @@ -1941,7 +1962,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.015655811302083288\n" + "Abs Gbar estimate 0.015655811350978068\n" ] }, { @@ -1949,19 +1970,16 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 10 05:27:42 -113.101425 0.0970\n" + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 10 05:42:38 -113.101425 0.0970\n" ] }, { @@ -1969,7 +1987,14 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1979,10 +2004,14 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1992,7 +2021,14 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" @@ -2017,6 +2053,16 @@ "... ... Writing output to CO_summary.xml" ] }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" + ] + }, { "name": "stdout", "output_type": "stream", @@ -2035,6 +2081,23 @@ "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" @@ -2047,7 +2110,14 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Writing output to CO_summary.xml" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" diff --git a/.doctrees/nbsphinx/xtp-tutorials/single_point.ipynb b/.doctrees/nbsphinx/xtp-tutorials/single_point.ipynb index 1d2c58a65..03f15f3c1 100644 --- a/.doctrees/nbsphinx/xtp-tutorials/single_point.ipynb +++ b/.doctrees/nbsphinx/xtp-tutorials/single_point.ipynb @@ -16,10 +16,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:28:30.726498Z", - "iopub.status.busy": "2024-08-16T05:28:30.726303Z", - "iopub.status.idle": "2024-08-16T05:28:31.144555Z", - "shell.execute_reply": "2024-08-16T05:28:31.143930Z" + "iopub.execute_input": "2024-08-23T05:43:26.581769Z", + "iopub.status.busy": "2024-08-23T05:43:26.581578Z", + "iopub.status.idle": "2024-08-23T05:43:26.999298Z", + "shell.execute_reply": "2024-08-23T05:43:26.998647Z" } }, "outputs": [], @@ -42,10 +42,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:28:31.148187Z", - "iopub.status.busy": "2024-08-16T05:28:31.147608Z", - "iopub.status.idle": "2024-08-16T05:28:31.151214Z", - "shell.execute_reply": "2024-08-16T05:28:31.150613Z" + "iopub.execute_input": "2024-08-23T05:43:27.002683Z", + "iopub.status.busy": "2024-08-23T05:43:27.002113Z", + "iopub.status.idle": "2024-08-23T05:43:27.005602Z", + "shell.execute_reply": "2024-08-23T05:43:27.004977Z" } }, "outputs": [], @@ -69,10 +69,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:28:31.153718Z", - "iopub.status.busy": "2024-08-16T05:28:31.153346Z", - "iopub.status.idle": "2024-08-16T05:28:31.158668Z", - "shell.execute_reply": "2024-08-16T05:28:31.158152Z" + "iopub.execute_input": "2024-08-23T05:43:27.008262Z", + "iopub.status.busy": "2024-08-23T05:43:27.007896Z", + "iopub.status.idle": "2024-08-23T05:43:27.013222Z", + "shell.execute_reply": "2024-08-23T05:43:27.012811Z" } }, "outputs": [], @@ -94,10 +94,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:28:31.161549Z", - "iopub.status.busy": "2024-08-16T05:28:31.161096Z", - "iopub.status.idle": "2024-08-16T05:28:31.163960Z", - "shell.execute_reply": "2024-08-16T05:28:31.163483Z" + "iopub.execute_input": "2024-08-23T05:43:27.015743Z", + "iopub.status.busy": "2024-08-23T05:43:27.015412Z", + "iopub.status.idle": "2024-08-23T05:43:27.018116Z", + "shell.execute_reply": "2024-08-23T05:43:27.017549Z" } }, "outputs": [], @@ -118,10 +118,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:28:31.166196Z", - "iopub.status.busy": "2024-08-16T05:28:31.166009Z", - "iopub.status.idle": "2024-08-16T05:28:31.168838Z", - "shell.execute_reply": "2024-08-16T05:28:31.167961Z" + "iopub.execute_input": "2024-08-23T05:43:27.020536Z", + "iopub.status.busy": "2024-08-23T05:43:27.020347Z", + "iopub.status.idle": "2024-08-23T05:43:27.023239Z", + "shell.execute_reply": "2024-08-23T05:43:27.022635Z" } }, "outputs": [], @@ -143,10 +143,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:28:31.171373Z", - "iopub.status.busy": "2024-08-16T05:28:31.171049Z", - "iopub.status.idle": "2024-08-16T05:28:31.173680Z", - "shell.execute_reply": "2024-08-16T05:28:31.172997Z" + "iopub.execute_input": "2024-08-23T05:43:27.025765Z", + "iopub.status.busy": "2024-08-23T05:43:27.025414Z", + "iopub.status.idle": "2024-08-23T05:43:27.028088Z", + "shell.execute_reply": "2024-08-23T05:43:27.027448Z" } }, "outputs": [], @@ -166,10 +166,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:28:31.176147Z", - "iopub.status.busy": "2024-08-16T05:28:31.175798Z", - "iopub.status.idle": "2024-08-16T05:28:35.240916Z", - "shell.execute_reply": "2024-08-16T05:28:35.240340Z" + "iopub.execute_input": "2024-08-23T05:43:27.030565Z", + "iopub.status.busy": "2024-08-23T05:43:27.030377Z", + "iopub.status.idle": "2024-08-23T05:43:31.056414Z", + "shell.execute_reply": "2024-08-23T05:43:31.055822Z" } }, "outputs": [ @@ -186,7 +186,7 @@ { "data": { "text/plain": [ - "-113.00304600751406" + "-113.00304600751414" ] }, "execution_count": 7, @@ -212,10 +212,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:28:35.274052Z", - "iopub.status.busy": "2024-08-16T05:28:35.273533Z", - "iopub.status.idle": "2024-08-16T05:28:35.463162Z", - "shell.execute_reply": "2024-08-16T05:28:35.462413Z" + "iopub.execute_input": "2024-08-23T05:43:31.089796Z", + "iopub.status.busy": "2024-08-23T05:43:31.089444Z", + "iopub.status.idle": "2024-08-23T05:43:31.279905Z", + "shell.execute_reply": "2024-08-23T05:43:31.279141Z" } }, "outputs": [ diff --git a/.doctrees/tools/reference.doctree b/.doctrees/tools/reference.doctree index abf0933d9..33dd5b070 100644 Binary files a/.doctrees/tools/reference.doctree and b/.doctrees/tools/reference.doctree differ diff --git a/.doctrees/tools/votca_property.doctree b/.doctrees/tools/votca_property.doctree index af7abd691..cba157c54 100644 Binary files a/.doctrees/tools/votca_property.doctree and b/.doctrees/tools/votca_property.doctree differ diff --git a/.doctrees/xtp-tutorials/DFTGWBSE_ENERGY.doctree b/.doctrees/xtp-tutorials/DFTGWBSE_ENERGY.doctree index 6700e3168..39bdc261e 100644 Binary files a/.doctrees/xtp-tutorials/DFTGWBSE_ENERGY.doctree and b/.doctrees/xtp-tutorials/DFTGWBSE_ENERGY.doctree differ diff --git a/.doctrees/xtp-tutorials/LAMMPS_KMC.doctree b/.doctrees/xtp-tutorials/LAMMPS_KMC.doctree index 0e1e6d7ae..106af9b58 100644 Binary files a/.doctrees/xtp-tutorials/LAMMPS_KMC.doctree and b/.doctrees/xtp-tutorials/LAMMPS_KMC.doctree differ diff --git a/.doctrees/xtp-tutorials/QMMM_GROMACS.doctree b/.doctrees/xtp-tutorials/QMMM_GROMACS.doctree index 50cb505b9..6ca3f5da9 100644 Binary files a/.doctrees/xtp-tutorials/QMMM_GROMACS.doctree and b/.doctrees/xtp-tutorials/QMMM_GROMACS.doctree differ diff --git a/.doctrees/xtp-tutorials/QMMM_LAMMPS.doctree b/.doctrees/xtp-tutorials/QMMM_LAMMPS.doctree index 95028dacf..9c2e99e53 100644 Binary files a/.doctrees/xtp-tutorials/QMMM_LAMMPS.doctree and b/.doctrees/xtp-tutorials/QMMM_LAMMPS.doctree differ diff --git a/.doctrees/xtp-tutorials/geometry_optimization.doctree b/.doctrees/xtp-tutorials/geometry_optimization.doctree index 9179b4f82..005a0bad3 100644 Binary files a/.doctrees/xtp-tutorials/geometry_optimization.doctree and b/.doctrees/xtp-tutorials/geometry_optimization.doctree differ diff --git a/.doctrees/xtp-tutorials/single_point.doctree b/.doctrees/xtp-tutorials/single_point.doctree index 9c8e4fdff..32dd92a27 100644 Binary files a/.doctrees/xtp-tutorials/single_point.doctree and b/.doctrees/xtp-tutorials/single_point.doctree differ diff --git a/_sources/tools/votca_property.rst.txt b/_sources/tools/votca_property.rst.txt index 2b100e0d8..977e06679 100644 --- a/_sources/tools/votca_property.rst.txt +++ b/_sources/tools/votca_property.rst.txt @@ -14,7 +14,7 @@ SYNOPSIS DESCRIPTION *********** votca_property -votca_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21) +votca_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59) Helper for parsing XML files diff --git a/_sources/xtp-tutorials/DFTGWBSE_ENERGY.ipynb.txt b/_sources/xtp-tutorials/DFTGWBSE_ENERGY.ipynb.txt index 6d4ae67d5..26745ce38 100644 --- a/_sources/xtp-tutorials/DFTGWBSE_ENERGY.ipynb.txt +++ b/_sources/xtp-tutorials/DFTGWBSE_ENERGY.ipynb.txt @@ -43,10 +43,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:14:51.526878Z", - "iopub.status.busy": "2024-08-16T05:14:51.526688Z", - "iopub.status.idle": "2024-08-16T05:14:51.656764Z", - "shell.execute_reply": "2024-08-16T05:14:51.656178Z" + "iopub.execute_input": "2024-08-23T05:29:48.970962Z", + "iopub.status.busy": "2024-08-23T05:29:48.970777Z", + "iopub.status.idle": "2024-08-23T05:29:49.101089Z", + "shell.execute_reply": "2024-08-23T05:29:49.100419Z" } }, "outputs": [ @@ -61,7 +61,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Runs excitation/charge transport tools\r\n", "\r\n", @@ -111,10 +111,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:14:51.659983Z", - "iopub.status.busy": "2024-08-16T05:14:51.659756Z", - "iopub.status.idle": "2024-08-16T05:14:56.564965Z", - "shell.execute_reply": "2024-08-16T05:14:56.564361Z" + "iopub.execute_input": "2024-08-23T05:29:49.104342Z", + "iopub.status.busy": "2024-08-23T05:29:49.104146Z", + "iopub.status.idle": "2024-08-23T05:29:54.222278Z", + "shell.execute_reply": "2024-08-23T05:29:54.221619Z" } }, "outputs": [], @@ -142,10 +142,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:14:56.568494Z", - "iopub.status.busy": "2024-08-16T05:14:56.568020Z", - "iopub.status.idle": "2024-08-16T05:14:56.802901Z", - "shell.execute_reply": "2024-08-16T05:14:56.802312Z" + "iopub.execute_input": "2024-08-23T05:29:54.225682Z", + "iopub.status.busy": "2024-08-23T05:29:54.225256Z", + "iopub.status.idle": "2024-08-23T05:29:54.459240Z", + "shell.execute_reply": "2024-08-23T05:29:54.458670Z" } }, "outputs": [ @@ -175,10 +175,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:14:56.805889Z", - "iopub.status.busy": "2024-08-16T05:14:56.805678Z", - "iopub.status.idle": "2024-08-16T05:14:56.917815Z", - "shell.execute_reply": "2024-08-16T05:14:56.917112Z" + "iopub.execute_input": "2024-08-23T05:29:54.462121Z", + "iopub.status.busy": "2024-08-23T05:29:54.461908Z", + "iopub.status.idle": "2024-08-23T05:29:54.573366Z", + "shell.execute_reply": "2024-08-23T05:29:54.572762Z" } }, "outputs": [ @@ -222,10 +222,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:14:56.921247Z", - "iopub.status.busy": "2024-08-16T05:14:56.920919Z", - "iopub.status.idle": "2024-08-16T05:14:57.032685Z", - "shell.execute_reply": "2024-08-16T05:14:57.032005Z" + "iopub.execute_input": "2024-08-23T05:29:54.576424Z", + "iopub.status.busy": "2024-08-23T05:29:54.576042Z", + "iopub.status.idle": "2024-08-23T05:29:54.686199Z", + "shell.execute_reply": "2024-08-23T05:29:54.685595Z" } }, "outputs": [ @@ -254,10 +254,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:14:57.035881Z", - "iopub.status.busy": "2024-08-16T05:14:57.035515Z", - "iopub.status.idle": "2024-08-16T05:15:01.456426Z", - "shell.execute_reply": "2024-08-16T05:15:01.455810Z" + "iopub.execute_input": "2024-08-23T05:29:54.688785Z", + "iopub.status.busy": "2024-08-23T05:29:54.688578Z", + "iopub.status.idle": "2024-08-23T05:29:59.064820Z", + "shell.execute_reply": "2024-08-23T05:29:59.064214Z" } }, "outputs": [], @@ -285,10 +285,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:01.460030Z", - "iopub.status.busy": "2024-08-16T05:15:01.459614Z", - "iopub.status.idle": "2024-08-16T05:15:04.138145Z", - "shell.execute_reply": "2024-08-16T05:15:04.137560Z" + "iopub.execute_input": "2024-08-23T05:29:59.068226Z", + "iopub.status.busy": "2024-08-23T05:29:59.067712Z", + "iopub.status.idle": "2024-08-23T05:30:01.745521Z", + "shell.execute_reply": "2024-08-23T05:30:01.744900Z" } }, "outputs": [ @@ -303,7 +303,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing tool\r\n", "... partialcharges Evaluating tool\r\n", @@ -317,8 +317,8 @@ "output_type": "stream", "text": [ "\r\n", - "... ... 2024-8-16 5:15:1 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n", - "... ... 2024-8-16 5:15:1 Calculating ESP at CHELPG grid points" + "... ... 2024-8-23 5:29:59 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n", + "... ... 2024-8-23 5:29:59 Calculating ESP at CHELPG grid points" ] }, { @@ -326,8 +326,8 @@ "output_type": "stream", "text": [ "\r\n", - "... ... 2024-8-16 5:15:4 Netcharge constrained to 0\r\n", - "... ... Sum of fitted charges: 2.42306e-14\r\n", + "... ... 2024-8-23 5:30:1 Netcharge constrained to 0\r\n", + "... ... Sum of fitted charges: 2.42549e-14\r\n", "... ... RMSE of fit: 0.00221585\r\n", "... ... RRMSE of fit: 0.107179\r\n", "... ... El Dipole from fitted charges [e*bohr]:\r\n", @@ -355,10 +355,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:04.141169Z", - "iopub.status.busy": "2024-08-16T05:15:04.140963Z", - "iopub.status.idle": "2024-08-16T05:15:04.276396Z", - "shell.execute_reply": "2024-08-16T05:15:04.275822Z" + "iopub.execute_input": "2024-08-23T05:30:01.748509Z", + "iopub.status.busy": "2024-08-23T05:30:01.748301Z", + "iopub.status.idle": "2024-08-23T05:30:01.884177Z", + "shell.execute_reply": "2024-08-23T05:30:01.883541Z" } }, "outputs": [ @@ -373,7 +373,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing tool\r\n", "... spectrum Evaluating tool\r\n", @@ -415,10 +415,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:04.279668Z", - "iopub.status.busy": "2024-08-16T05:15:04.279442Z", - "iopub.status.idle": "2024-08-16T05:15:06.088900Z", - "shell.execute_reply": "2024-08-16T05:15:06.088324Z" + "iopub.execute_input": "2024-08-23T05:30:01.887595Z", + "iopub.status.busy": "2024-08-23T05:30:01.887187Z", + "iopub.status.idle": "2024-08-23T05:30:03.673055Z", + "shell.execute_reply": "2024-08-23T05:30:03.672357Z" } }, "outputs": [ @@ -470,10 +470,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:06.092274Z", - "iopub.status.busy": "2024-08-16T05:15:06.092050Z", - "iopub.status.idle": "2024-08-16T05:15:07.177975Z", - "shell.execute_reply": "2024-08-16T05:15:07.177360Z" + "iopub.execute_input": "2024-08-23T05:30:03.676030Z", + "iopub.status.busy": "2024-08-23T05:30:03.675825Z", + "iopub.status.idle": "2024-08-23T05:30:04.725632Z", + "shell.execute_reply": "2024-08-23T05:30:04.725068Z" } }, "outputs": [ @@ -483,7 +483,7 @@ "text": [ "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n", "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n", - "/tmp/ipykernel_11645/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n", + "/tmp/ipykernel_13597/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n", " df = pd.read_table(\"methane_spectrum.dat\", comment=\"#\", sep='\\s+',names=columns)\n" ] }, diff --git a/_sources/xtp-tutorials/LAMMPS_KMC.ipynb.txt b/_sources/xtp-tutorials/LAMMPS_KMC.ipynb.txt index 30c4fb978..98249d82b 100644 --- a/_sources/xtp-tutorials/LAMMPS_KMC.ipynb.txt +++ b/_sources/xtp-tutorials/LAMMPS_KMC.ipynb.txt @@ -35,10 +35,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:09.793139Z", - "iopub.status.busy": "2024-08-16T05:15:09.792951Z", - "iopub.status.idle": "2024-08-16T05:15:11.485835Z", - "shell.execute_reply": "2024-08-16T05:15:11.485219Z" + "iopub.execute_input": "2024-08-23T05:30:07.178793Z", + "iopub.status.busy": "2024-08-23T05:30:07.178606Z", + "iopub.status.idle": "2024-08-23T05:30:08.844984Z", + "shell.execute_reply": "2024-08-23T05:30:08.844362Z" } }, "outputs": [ @@ -108,10 +108,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:11.489259Z", - "iopub.status.busy": "2024-08-16T05:15:11.489059Z", - "iopub.status.idle": "2024-08-16T05:15:12.554269Z", - "shell.execute_reply": "2024-08-16T05:15:12.553702Z" + "iopub.execute_input": "2024-08-23T05:30:08.848599Z", + "iopub.status.busy": "2024-08-23T05:30:08.848225Z", + "iopub.status.idle": "2024-08-23T05:30:09.888458Z", + "shell.execute_reply": "2024-08-23T05:30:09.887791Z" } }, "outputs": [ @@ -126,7 +126,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... eanalyze\r\n", @@ -142,7 +142,11 @@ "text": [ ".... \r\n", "... eanalyze\r\n", - " Using 1 threads" + " Using 1 threads\r\n", + "... ... Short-listed 1000 segments (pattern='*')\r\n", + "... ... ... NOTE Statistics of site energies and spatial correlations thereof are based on the short-listed segments only. \r\n", + "... ... ... Statistics of site-energy differences operate on the full list.\r\n", + "... ... excited state e" ] }, { @@ -150,11 +154,8 @@ "output_type": "stream", "text": [ "\r\n", - "... ... Short-listed 1000 segments (pattern='*')\r\n", - "... ... ... NOTE Statistics of site energies and spatial correlations thereof are based on the short-listed segments only. \r\n", - "... ... ... Statistics of site-energy differences operate on the full list.\r\n", - "... ... excited state e\r\n", - "... ... excited state h" + "... ... excited state h\r\n", + "... ... excited state s" ] }, { @@ -162,7 +163,7 @@ "output_type": "stream", "text": [ "\r\n", - "... ... excited state s" + "... ... excited state t" ] }, { @@ -170,7 +171,6 @@ "output_type": "stream", "text": [ "\r\n", - "... ... excited state t\r\n", "Changes have not been written to state file.\r\n" ] } @@ -191,10 +191,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:12.557388Z", - "iopub.status.busy": "2024-08-16T05:15:12.556895Z", - "iopub.status.idle": "2024-08-16T05:15:12.668979Z", - "shell.execute_reply": "2024-08-16T05:15:12.668244Z" + "iopub.execute_input": "2024-08-23T05:30:09.891507Z", + "iopub.status.busy": "2024-08-23T05:30:09.891099Z", + "iopub.status.idle": "2024-08-23T05:30:10.002803Z", + "shell.execute_reply": "2024-08-23T05:30:10.002245Z" } }, "outputs": [ @@ -228,10 +228,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:12.672692Z", - "iopub.status.busy": "2024-08-16T05:15:12.672210Z", - "iopub.status.idle": "2024-08-16T05:15:13.766525Z", - "shell.execute_reply": "2024-08-16T05:15:13.765584Z" + "iopub.execute_input": "2024-08-23T05:30:10.005472Z", + "iopub.status.busy": "2024-08-23T05:30:10.005273Z", + "iopub.status.idle": "2024-08-23T05:30:11.056006Z", + "shell.execute_reply": "2024-08-23T05:30:11.055246Z" } }, "outputs": [ @@ -241,7 +241,7 @@ "text": [ "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n", "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n", - "/tmp/ipykernel_11686/2362228021.py:5: SyntaxWarning: invalid escape sequence '\\s'\n", + "/tmp/ipykernel_13638/2362228021.py:5: SyntaxWarning: invalid escape sequence '\\s'\n", " df = pd.read_table(\"eanalyze.pairhist_e.out\", comment=\"#\", sep='\\s+',names=columns, skiprows=2)\n" ] }, @@ -300,10 +300,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:13.769218Z", - "iopub.status.busy": "2024-08-16T05:15:13.769018Z", - "iopub.status.idle": "2024-08-16T05:15:14.692222Z", - "shell.execute_reply": "2024-08-16T05:15:14.691618Z" + "iopub.execute_input": "2024-08-23T05:30:11.058587Z", + "iopub.status.busy": "2024-08-23T05:30:11.058384Z", + "iopub.status.idle": "2024-08-23T05:30:11.979211Z", + "shell.execute_reply": "2024-08-23T05:30:11.978581Z" } }, "outputs": [ @@ -318,7 +318,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... ianalyze\r\n", @@ -358,10 +358,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:14.695592Z", - "iopub.status.busy": "2024-08-16T05:15:14.695369Z", - "iopub.status.idle": "2024-08-16T05:15:14.872836Z", - "shell.execute_reply": "2024-08-16T05:15:14.871966Z" + "iopub.execute_input": "2024-08-23T05:30:11.982153Z", + "iopub.status.busy": "2024-08-23T05:30:11.981936Z", + "iopub.status.idle": "2024-08-23T05:30:12.156007Z", + "shell.execute_reply": "2024-08-23T05:30:12.155336Z" } }, "outputs": [ @@ -371,7 +371,7 @@ "text": [ "<>:2: SyntaxWarning: invalid escape sequence '\\s'\n", "<>:2: SyntaxWarning: invalid escape sequence '\\s'\n", - "/tmp/ipykernel_11686/886975016.py:2: SyntaxWarning: invalid escape sequence '\\s'\n", + "/tmp/ipykernel_13638/886975016.py:2: SyntaxWarning: invalid escape sequence '\\s'\n", " df = pd.read_table(\"ianalyze.ihist_h.out\", comment=\"#\", sep='\\s+',names=columns, skiprows=2)\n", "/usr/lib/python3.12/site-packages/seaborn/axisgrid.py:854: FutureWarning: \n", "\n", @@ -421,10 +421,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:14.875833Z", - "iopub.status.busy": "2024-08-16T05:15:14.875458Z", - "iopub.status.idle": "2024-08-16T05:15:15.791906Z", - "shell.execute_reply": "2024-08-16T05:15:15.791304Z" + "iopub.execute_input": "2024-08-23T05:30:12.158619Z", + "iopub.status.busy": "2024-08-23T05:30:12.158417Z", + "iopub.status.idle": "2024-08-23T05:30:13.050233Z", + "shell.execute_reply": "2024-08-23T05:30:13.049574Z" } }, "outputs": [ @@ -439,7 +439,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... kmcmultiple\r\n", @@ -453,15 +453,16 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n" + ".... \r\n", + "... kmcmultiple\r\n", + " Using 1 threads" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "... kmcmultiple\r\n", - " Using 1 threads\r\n", + "\r\n", " ... \r\n", "-----------------------------------\r\n", " KMC FOR MULTIPLE CHARGES\r\n", diff --git a/_sources/xtp-tutorials/QMMM_GROMACS.ipynb.txt b/_sources/xtp-tutorials/QMMM_GROMACS.ipynb.txt index cf851b402..19d2db166 100644 --- a/_sources/xtp-tutorials/QMMM_GROMACS.ipynb.txt +++ b/_sources/xtp-tutorials/QMMM_GROMACS.ipynb.txt @@ -43,10 +43,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:18.348414Z", - "iopub.status.busy": "2024-08-16T05:15:18.347974Z", - "iopub.status.idle": "2024-08-16T05:15:18.478493Z", - "shell.execute_reply": "2024-08-16T05:15:18.477924Z" + "iopub.execute_input": "2024-08-23T05:30:15.638141Z", + "iopub.status.busy": "2024-08-23T05:30:15.637707Z", + "iopub.status.idle": "2024-08-23T05:30:15.768267Z", + "shell.execute_reply": "2024-08-23T05:30:15.767631Z" } }, "outputs": [ @@ -61,7 +61,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Runs excitation/charge transport tools\r\n", "\r\n", @@ -117,10 +117,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:18.481721Z", - "iopub.status.busy": "2024-08-16T05:15:18.481485Z", - "iopub.status.idle": "2024-08-16T05:15:18.592520Z", - "shell.execute_reply": "2024-08-16T05:15:18.591916Z" + "iopub.execute_input": "2024-08-23T05:30:15.771287Z", + "iopub.status.busy": "2024-08-23T05:30:15.771086Z", + "iopub.status.idle": "2024-08-23T05:30:15.881947Z", + "shell.execute_reply": "2024-08-23T05:30:15.881271Z" } }, "outputs": [], @@ -147,10 +147,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:18.595659Z", - "iopub.status.busy": "2024-08-16T05:15:18.595443Z", - "iopub.status.idle": "2024-08-16T05:15:19.796060Z", - "shell.execute_reply": "2024-08-16T05:15:19.795382Z" + "iopub.execute_input": "2024-08-23T05:30:15.884988Z", + "iopub.status.busy": "2024-08-23T05:30:15.884599Z", + "iopub.status.idle": "2024-08-23T05:30:17.077384Z", + "shell.execute_reply": "2024-08-23T05:30:17.076820Z" } }, "outputs": [ @@ -165,7 +165,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_map, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_map, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Reading file MD_FILES/topol.tpr, VERSION 5.1.1 (single precision)\r\n", "Note: file tpx version 103, software tpx version 116\r\n" @@ -213,10 +213,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:19.799684Z", - "iopub.status.busy": "2024-08-16T05:15:19.799486Z", - "iopub.status.idle": "2024-08-16T05:15:20.899302Z", - "shell.execute_reply": "2024-08-16T05:15:20.898632Z" + "iopub.execute_input": "2024-08-23T05:30:17.080918Z", + "iopub.status.busy": "2024-08-23T05:30:17.080462Z", + "iopub.status.idle": "2024-08-23T05:30:18.174304Z", + "shell.execute_reply": "2024-08-23T05:30:18.173712Z" } }, "outputs": [ @@ -231,7 +231,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... mapchecker\r\n", @@ -304,10 +304,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:20.902549Z", - "iopub.status.busy": "2024-08-16T05:15:20.902164Z", - "iopub.status.idle": "2024-08-16T05:15:22.413758Z", - "shell.execute_reply": "2024-08-16T05:15:22.413165Z" + "iopub.execute_input": "2024-08-23T05:30:18.177548Z", + "iopub.status.busy": "2024-08-23T05:30:18.177151Z", + "iopub.status.idle": "2024-08-23T05:30:19.786633Z", + "shell.execute_reply": "2024-08-23T05:30:19.786016Z" } }, "outputs": [ @@ -322,7 +322,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... neighborlist\r\n", @@ -344,14 +344,14 @@ " ... ... Evaluating \r\n", "0% 10 20 30 40 50 60 70 80 90 100%\r\n", "|----|----|----|----|----|----|----|----|----|----|\r\n", - "***************************" + "*************************************" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "************************\r\n", + "**************\r\n", "\r\n", " ... ... Created 21093 direct pairs.\r\n", " ... ... Determining classical pairs \r\n", @@ -384,10 +384,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:22.416795Z", - "iopub.status.busy": "2024-08-16T05:15:22.416588Z", - "iopub.status.idle": "2024-08-16T05:15:23.678452Z", - "shell.execute_reply": "2024-08-16T05:15:23.677742Z" + "iopub.execute_input": "2024-08-23T05:30:19.789645Z", + "iopub.status.busy": "2024-08-23T05:30:19.789442Z", + "iopub.status.idle": "2024-08-23T05:30:21.029173Z", + "shell.execute_reply": "2024-08-23T05:30:21.028635Z" } }, "outputs": [ @@ -402,7 +402,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... einternal\r\n", @@ -456,10 +456,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:23.681573Z", - "iopub.status.busy": "2024-08-16T05:15:23.681345Z", - "iopub.status.idle": "2024-08-16T05:15:24.578902Z", - "shell.execute_reply": "2024-08-16T05:15:24.578220Z" + "iopub.execute_input": "2024-08-23T05:30:21.032489Z", + "iopub.status.busy": "2024-08-23T05:30:21.032093Z", + "iopub.status.idle": "2024-08-23T05:30:21.934874Z", + "shell.execute_reply": "2024-08-23T05:30:21.934321Z" } }, "outputs": [ @@ -474,7 +474,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -492,7 +492,13 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n", + ".... \r\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ "... qmmm \r\n", "... ... Writing job file qmmm_mm_jobs.xml" ] @@ -554,10 +560,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:24.582630Z", - "iopub.status.busy": "2024-08-16T05:15:24.582205Z", - "iopub.status.idle": "2024-08-16T05:15:25.154808Z", - "shell.execute_reply": "2024-08-16T05:15:25.154066Z" + "iopub.execute_input": "2024-08-23T05:30:21.937957Z", + "iopub.status.busy": "2024-08-23T05:30:21.937743Z", + "iopub.status.idle": "2024-08-23T05:30:22.508548Z", + "shell.execute_reply": "2024-08-23T05:30:22.507896Z" } }, "outputs": [], @@ -581,10 +587,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:25.158087Z", - "iopub.status.busy": "2024-08-16T05:15:25.157682Z", - "iopub.status.idle": "2024-08-16T05:15:28.789566Z", - "shell.execute_reply": "2024-08-16T05:15:28.788892Z" + "iopub.execute_input": "2024-08-23T05:30:22.511956Z", + "iopub.status.busy": "2024-08-23T05:30:22.511530Z", + "iopub.status.idle": "2024-08-23T05:30:26.075828Z", + "shell.execute_reply": "2024-08-23T05:30:26.075284Z" } }, "outputs": [ @@ -599,7 +605,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -617,14 +623,15 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n" + ".... \r\n", + "... qmmm " ] }, { "name": "stdout", "output_type": "stream", "text": [ - "... qmmm \r\n", + "\r\n", "MST ERR Job file = 'qmmm_mm_jobs.xml', cache size = 8\r\n", "MST ERR Initialize jobs from qmmm_mm_jobs.xml" ] @@ -655,18 +662,18 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -9.29812e-16\r\n", "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.4086e-14\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-16 5:15:26 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:15:26 CG: #iterations: 6, estimated error: 1.68317e-05\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-23 5:30:23 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:30:23 CG: #iterations: 6, estimated error: 1.68317e-05\r\n", "T00 ERR ... Total static energy [hrt]= 8.121948104e-05\r\n", "T00 ERR ... Total polar energy [hrt]= -0.0001235439304\r\n", "T00 ERR ... Total energy [hrt]= -4.232444934e-05\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-23 5:30:23 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -677,22 +684,29 @@ "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", - "T00 ERR ... Next job: ID = 1\r\n", + "T00 ERR ... Next job: ID = 1" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -1\r\n", "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-16 5:15:26 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:15:26 CG: #iterations: 25, estimated error: 3.557931949e-05\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-23 5:30:23 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:30:23 CG: #iterations: 25, estimated error: 3.559677137e-05\r\n", "T00 ERR ... Total static energy [hrt]= -0.0009055590147\r\n", "T00 ERR ... Total polar energy [hrt]= -0.03058901388\r\n", "T00 ERR ... Total energy [hrt]= -0.0314945729\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-23 5:30:23 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -703,29 +717,22 @@ "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", - "T00 ERR ... Next job: ID = 2" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "T00 ERR ... Next job: ID = 2\r\n", "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= 1\r\n", "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-16 5:15:26 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:15:26 CG: #iterations: 6, estimated error: 1.527283514e-05\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-23 5:30:23 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:30:23 CG: #iterations: 6, estimated error: 1.527283514e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.001994038371\r\n", "T00 ERR ... Total polar energy [hrt]= -0.02768723937\r\n", "T00 ERR ... Total energy [hrt]= -0.025693201\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-23 5:30:23 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -740,18 +747,18 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -7.632783294e-16\r\n", "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-16 5:15:26 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:15:26 CG: #iterations: 6, estimated error: 2.170495882e-05\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-23 5:30:23 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:30:23 CG: #iterations: 6, estimated error: 2.170495882e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0002401293715\r\n", "T00 ERR ... Total polar energy [hrt]= -0.0004782854373\r\n", "T00 ERR ... Total energy [hrt]= -0.0002381560658\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:15:26 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-23 5:30:23 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:30:23 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -808,7 +815,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -826,25 +833,20 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n" + ".... \r\n", + "... qmmm " ] }, { "name": "stdout", "output_type": "stream", "text": [ - "... qmmm \r\n", + "\r\n", "Found 1 states of type e\r\n", "Found 1 states of type h\r\n", "Found 1 states of type s\r\n", "Found 1 states of type n\r\n", - "3996 incomplete jobs found.\r\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ + "3996 incomplete jobs found.\r\n", "\r\n" ] }, @@ -875,10 +877,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:28.792603Z", - "iopub.status.busy": "2024-08-16T05:15:28.792394Z", - "iopub.status.idle": "2024-08-16T05:15:29.713089Z", - "shell.execute_reply": "2024-08-16T05:15:29.712495Z" + "iopub.execute_input": "2024-08-23T05:30:26.079060Z", + "iopub.status.busy": "2024-08-23T05:30:26.078663Z", + "iopub.status.idle": "2024-08-23T05:30:26.995633Z", + "shell.execute_reply": "2024-08-23T05:30:26.994968Z" } }, "outputs": [ @@ -893,7 +895,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... eanalyze\r\n", @@ -964,10 +966,10 @@ "execution_count": 11, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:29.715913Z", - "iopub.status.busy": "2024-08-16T05:15:29.715705Z", - "iopub.status.idle": "2024-08-16T05:15:29.827899Z", - "shell.execute_reply": "2024-08-16T05:15:29.827224Z" + "iopub.execute_input": "2024-08-23T05:30:26.998371Z", + "iopub.status.busy": "2024-08-23T05:30:26.998166Z", + "iopub.status.idle": "2024-08-23T05:30:27.109374Z", + "shell.execute_reply": "2024-08-23T05:30:27.108880Z" } }, "outputs": [ @@ -1001,10 +1003,10 @@ "execution_count": 12, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:29.831259Z", - "iopub.status.busy": "2024-08-16T05:15:29.830881Z", - "iopub.status.idle": "2024-08-16T05:15:29.942304Z", - "shell.execute_reply": "2024-08-16T05:15:29.941671Z" + "iopub.execute_input": "2024-08-23T05:30:27.111926Z", + "iopub.status.busy": "2024-08-23T05:30:27.111726Z", + "iopub.status.idle": "2024-08-23T05:30:27.221860Z", + "shell.execute_reply": "2024-08-23T05:30:27.221311Z" } }, "outputs": [ @@ -1057,10 +1059,10 @@ "execution_count": 13, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:29.945831Z", - "iopub.status.busy": "2024-08-16T05:15:29.945594Z", - "iopub.status.idle": "2024-08-16T05:15:31.070637Z", - "shell.execute_reply": "2024-08-16T05:15:31.069926Z" + "iopub.execute_input": "2024-08-23T05:30:27.224515Z", + "iopub.status.busy": "2024-08-23T05:30:27.224329Z", + "iopub.status.idle": "2024-08-23T05:30:28.344946Z", + "shell.execute_reply": "2024-08-23T05:30:28.344310Z" } }, "outputs": [ @@ -1075,7 +1077,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", @@ -1125,10 +1127,10 @@ "execution_count": 14, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:31.073988Z", - "iopub.status.busy": "2024-08-16T05:15:31.073384Z", - "iopub.status.idle": "2024-08-16T05:15:38.379852Z", - "shell.execute_reply": "2024-08-16T05:15:38.379155Z" + "iopub.execute_input": "2024-08-23T05:30:28.347825Z", + "iopub.status.busy": "2024-08-23T05:30:28.347632Z", + "iopub.status.idle": "2024-08-23T05:30:35.618833Z", + "shell.execute_reply": "2024-08-23T05:30:35.618279Z" } }, "outputs": [ @@ -1143,7 +1145,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", @@ -1161,16 +1163,17 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n" + ".... \r\n", + "... eqm \r\n", + "MST ERR Job file = 'eqm.jobs', cache size = 1\r\n", + "MST ERR Initialize jobs from eqm.jobs" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "... eqm \r\n", - "MST ERR Job file = 'eqm.jobs', cache size = 1\r\n", - "MST ERR Initialize jobs from eqm.jobs\r\n", + "\r\n", "MST ERR Registered 1000 jobs.\r\n", "T00 ERR ... Requesting next job" ] @@ -1182,7 +1185,7 @@ "\r\n", "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2024-8-16 5:15:31 Evaluating site 0\r\n", + "T00 ERR ... 2024-8-23 5:30:29 Evaluating site 0\r\n", "T00 ERR ... Running DFT" ] }, @@ -1208,8 +1211,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:33 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08\r\n", - "T00 ERR ... 2024-8-16 5:15:33 Calculating ESP at CHELPG grid points" + "T00 ERR ... 2024-8-23 5:30:31 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08\r\n", + "T00 ERR ... 2024-8-23 5:30:31 Calculating ESP at CHELPG grid points" ] }, { @@ -1217,8 +1220,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:34 Netcharge constrained to -0\r\n", - "T00 ERR ... Sum of fitted charges: -4.16334e-17\r\n", + "T00 ERR ... 2024-8-23 5:30:32 Netcharge constrained to -0\r\n", + "T00 ERR ... Sum of fitted charges: -5.55112e-17\r\n", "T00 ERR ... RMSE of fit: 0.00116442\r\n", "T00 ERR ... RRMSE of fit: 0.0678743\r\n", "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n", @@ -1226,11 +1229,12 @@ "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n", "\t\t dx = -0.5077 dy = +0.5280 dz = -0.4125 |d|^2 = +0.7067\r\n", "T00 ERR ... Written charges to MP_FILES/frame_0/n2s1/Methane_0_n2s1.mps\r\n", - "T00 ERR ... 2024-8-16 5:15:34 Finished evaluating site 0\r\n", + "T00 ERR ... 2024-8-23 5:30:32 Finished evaluating site 0\r\n", "T00 ERR ... Saving data to molecule_0.orb\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", - "T00 ERR ... Requesting next job" + "T00 ERR ... Requesting next job\r\n", + "T00 ERR ... Assign jobs from stack" ] }, { @@ -1238,9 +1242,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 1\r\n", - "T00 ERR ... 2024-8-16 5:15:34 Evaluating site 1\r\n", + "T00 ERR ... 2024-8-23 5:30:32 Evaluating site 1\r\n", "T00 ERR ... Running DFT" ] }, @@ -1266,8 +1269,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:37 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n", - "T00 ERR ... 2024-8-16 5:15:37 Calculating ESP at CHELPG grid points" + "T00 ERR ... 2024-8-23 5:30:34 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n", + "T00 ERR ... 2024-8-23 5:30:34 Calculating ESP at CHELPG grid points" ] }, { @@ -1275,8 +1278,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:38 Netcharge constrained to -0\r\n", - "T00 ERR ... Sum of fitted charges: -1.66533e-16\r\n", + "T00 ERR ... 2024-8-23 5:30:35 Netcharge constrained to -0\r\n", + "T00 ERR ... Sum of fitted charges: -2.77556e-16\r\n", "T00 ERR ... RMSE of fit: 0.00114403\r\n", "T00 ERR ... RRMSE of fit: 0.0642009\r\n", "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n", @@ -1284,22 +1287,14 @@ "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n", "\t\t dx = -0.5741 dy = -0.1919 dz = -0.6258 |d|^2 = +0.7581\r\n", "T00 ERR ... Written charges to MP_FILES/frame_0/n2s1/Methane_1_n2s1.mps\r\n", - "T00 ERR ... 2024-8-16 5:15:38 Finished evaluating site 1\r\n", + "T00 ERR ... 2024-8-23 5:30:35 Finished evaluating site 1\r\n", "T00 ERR ... Saving data to molecule_1.orb\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", - "T00 ERR ... Assign jobs from stack" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Sync did not yield any new jobs.\r\n", - "T00 ERR ... Next job: ID = - (none available)\r\n", - "MST ERR Assign jobs from stack" + "T00 ERR ... Next job: ID = - (none available)" ] }, { @@ -1307,6 +1302,7 @@ "output_type": "stream", "text": [ "\r\n", + "MST ERR Assign jobs from stack\r\n", "Changes have not been written to state file.\r\n" ] } @@ -1342,10 +1338,10 @@ "execution_count": 15, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:38.383163Z", - "iopub.status.busy": "2024-08-16T05:15:38.382951Z", - "iopub.status.idle": "2024-08-16T05:15:38.494244Z", - "shell.execute_reply": "2024-08-16T05:15:38.493683Z" + "iopub.execute_input": "2024-08-23T05:30:35.621986Z", + "iopub.status.busy": "2024-08-23T05:30:35.621781Z", + "iopub.status.idle": "2024-08-23T05:30:35.732626Z", + "shell.execute_reply": "2024-08-23T05:30:35.732138Z" } }, "outputs": [ @@ -1398,10 +1394,10 @@ "execution_count": 16, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:38.497260Z", - "iopub.status.busy": "2024-08-16T05:15:38.497046Z", - "iopub.status.idle": "2024-08-16T05:15:39.458379Z", - "shell.execute_reply": "2024-08-16T05:15:39.457758Z" + "iopub.execute_input": "2024-08-23T05:30:35.735315Z", + "iopub.status.busy": "2024-08-23T05:30:35.735124Z", + "iopub.status.idle": "2024-08-23T05:30:36.725811Z", + "shell.execute_reply": "2024-08-23T05:30:36.725169Z" } }, "outputs": [ @@ -1416,7 +1412,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1434,7 +1430,13 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n", + ".... \r\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ "... iqm \r\n", "... ... Writing job file iqm.jobs" ] @@ -1465,10 +1467,10 @@ "execution_count": 17, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:39.461252Z", - "iopub.status.busy": "2024-08-16T05:15:39.461036Z", - "iopub.status.idle": "2024-08-16T05:15:39.709279Z", - "shell.execute_reply": "2024-08-16T05:15:39.708607Z" + "iopub.execute_input": "2024-08-23T05:30:36.728839Z", + "iopub.status.busy": "2024-08-23T05:30:36.728436Z", + "iopub.status.idle": "2024-08-23T05:30:36.975207Z", + "shell.execute_reply": "2024-08-23T05:30:36.974615Z" } }, "outputs": [], @@ -1489,10 +1491,10 @@ "execution_count": 18, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:39.712403Z", - "iopub.status.busy": "2024-08-16T05:15:39.711949Z", - "iopub.status.idle": "2024-08-16T05:15:45.591029Z", - "shell.execute_reply": "2024-08-16T05:15:45.590467Z" + "iopub.execute_input": "2024-08-23T05:30:36.978023Z", + "iopub.status.busy": "2024-08-23T05:30:36.977826Z", + "iopub.status.idle": "2024-08-23T05:30:42.778813Z", + "shell.execute_reply": "2024-08-23T05:30:42.778219Z" } }, "outputs": [ @@ -1507,7 +1509,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1554,7 +1556,7 @@ "text": [ "\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2024-8-16 5:15:41 Evaluating pair 0 [0:1] out of 21093\r\n", + "T00 ERR ... 2024-8-23 5:30:38 Evaluating pair 0 [0:1] out of 21093\r\n", "T00 ERR ... Running DFT" ] }, @@ -1576,15 +1578,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Running BSECoupling" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:15:44 Finished evaluating pair 0:1\r\n", + "T00 ERR ... Running BSECoupling\r\n", + "T00 ERR ... 2024-8-23 5:30:41 Finished evaluating pair 0:1\r\n", "T00 ERR ... Orb file is not saved according to options \r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -1641,10 +1636,10 @@ "execution_count": 19, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:45.594043Z", - "iopub.status.busy": "2024-08-16T05:15:45.593829Z", - "iopub.status.idle": "2024-08-16T05:15:47.023802Z", - "shell.execute_reply": "2024-08-16T05:15:47.023244Z" + "iopub.execute_input": "2024-08-23T05:30:42.781499Z", + "iopub.status.busy": "2024-08-23T05:30:42.781291Z", + "iopub.status.idle": "2024-08-23T05:30:44.203029Z", + "shell.execute_reply": "2024-08-23T05:30:44.202396Z" } }, "outputs": [ @@ -1659,7 +1654,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1729,10 +1724,10 @@ "execution_count": 20, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:47.027370Z", - "iopub.status.busy": "2024-08-16T05:15:47.026970Z", - "iopub.status.idle": "2024-08-16T05:15:47.981844Z", - "shell.execute_reply": "2024-08-16T05:15:47.981192Z" + "iopub.execute_input": "2024-08-23T05:30:44.205818Z", + "iopub.status.busy": "2024-08-23T05:30:44.205619Z", + "iopub.status.idle": "2024-08-23T05:30:45.159762Z", + "shell.execute_reply": "2024-08-23T05:30:45.159233Z" } }, "outputs": [ @@ -1747,7 +1742,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... iexcitoncl\r\n", @@ -1795,10 +1790,10 @@ "execution_count": 21, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:47.984708Z", - "iopub.status.busy": "2024-08-16T05:15:47.984495Z", - "iopub.status.idle": "2024-08-16T05:15:48.095861Z", - "shell.execute_reply": "2024-08-16T05:15:48.095304Z" + "iopub.execute_input": "2024-08-23T05:30:45.162348Z", + "iopub.status.busy": "2024-08-23T05:30:45.162154Z", + "iopub.status.idle": "2024-08-23T05:30:45.273987Z", + "shell.execute_reply": "2024-08-23T05:30:45.273391Z" } }, "outputs": [ @@ -1840,10 +1835,10 @@ "execution_count": 22, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:48.099133Z", - "iopub.status.busy": "2024-08-16T05:15:48.098723Z", - "iopub.status.idle": "2024-08-16T05:15:50.771705Z", - "shell.execute_reply": "2024-08-16T05:15:50.771155Z" + "iopub.execute_input": "2024-08-23T05:30:45.276926Z", + "iopub.status.busy": "2024-08-23T05:30:45.276552Z", + "iopub.status.idle": "2024-08-23T05:30:47.896403Z", + "shell.execute_reply": "2024-08-23T05:30:47.895860Z" } }, "outputs": [ @@ -1858,7 +1853,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... iexcitoncl\r\n", @@ -1911,7 +1906,7 @@ "text": [ "\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2024-8-16 5:15:49 Evaluating pair 0 [0:2]\r\n", + "T00 ERR ... 2024-8-23 5:30:46 Evaluating pair 0 [0:2]\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job" @@ -1962,10 +1957,10 @@ "execution_count": 23, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:50.774852Z", - "iopub.status.busy": "2024-08-16T05:15:50.774603Z", - "iopub.status.idle": "2024-08-16T05:15:52.267152Z", - "shell.execute_reply": "2024-08-16T05:15:52.266586Z" + "iopub.execute_input": "2024-08-23T05:30:47.899209Z", + "iopub.status.busy": "2024-08-23T05:30:47.898804Z", + "iopub.status.idle": "2024-08-23T05:30:49.371656Z", + "shell.execute_reply": "2024-08-23T05:30:49.371031Z" } }, "outputs": [ @@ -1980,7 +1975,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... iexcitoncl\r\n", @@ -2043,10 +2038,10 @@ "execution_count": 24, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:52.270490Z", - "iopub.status.busy": "2024-08-16T05:15:52.270092Z", - "iopub.status.idle": "2024-08-16T05:15:53.057911Z", - "shell.execute_reply": "2024-08-16T05:15:53.057251Z" + "iopub.execute_input": "2024-08-23T05:30:49.374423Z", + "iopub.status.busy": "2024-08-23T05:30:49.374213Z", + "iopub.status.idle": "2024-08-23T05:30:50.162006Z", + "shell.execute_reply": "2024-08-23T05:30:50.161463Z" } }, "outputs": [ @@ -2061,7 +2056,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... ianalyze\r\n", @@ -2114,10 +2109,10 @@ "execution_count": 25, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:53.061211Z", - "iopub.status.busy": "2024-08-16T05:15:53.060812Z", - "iopub.status.idle": "2024-08-16T05:15:53.172378Z", - "shell.execute_reply": "2024-08-16T05:15:53.171749Z" + "iopub.execute_input": "2024-08-23T05:30:50.165098Z", + "iopub.status.busy": "2024-08-23T05:30:50.164635Z", + "iopub.status.idle": "2024-08-23T05:30:50.275944Z", + "shell.execute_reply": "2024-08-23T05:30:50.275322Z" } }, "outputs": [ @@ -2188,10 +2183,10 @@ "execution_count": 26, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:53.175151Z", - "iopub.status.busy": "2024-08-16T05:15:53.174942Z", - "iopub.status.idle": "2024-08-16T05:15:54.067450Z", - "shell.execute_reply": "2024-08-16T05:15:54.066778Z" + "iopub.execute_input": "2024-08-23T05:30:50.278776Z", + "iopub.status.busy": "2024-08-23T05:30:50.278398Z", + "iopub.status.idle": "2024-08-23T05:30:51.177089Z", + "shell.execute_reply": "2024-08-23T05:30:51.176444Z" } }, "outputs": [ @@ -2206,7 +2201,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -2261,10 +2256,10 @@ "execution_count": 27, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:54.070565Z", - "iopub.status.busy": "2024-08-16T05:15:54.070351Z", - "iopub.status.idle": "2024-08-16T05:16:34.533342Z", - "shell.execute_reply": "2024-08-16T05:16:34.532653Z" + "iopub.execute_input": "2024-08-23T05:30:51.180577Z", + "iopub.status.busy": "2024-08-23T05:30:51.180192Z", + "iopub.status.idle": "2024-08-23T05:31:31.836068Z", + "shell.execute_reply": "2024-08-23T05:31:31.835536Z" } }, "outputs": [ @@ -2279,7 +2274,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -2331,7 +2326,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Next job: ID = 0=> [ 0%] " + "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", + "T00 ERR ... Regions created\r\n", + "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -1.39927e+14\r\n", + "T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.09315e-15\r\n", + "T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.86711e-15\r\n", + "T00 ERR ... 2024-8-23 5:30:52 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb" ] }, { @@ -2339,30 +2339,25 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Regions created\r\n", - "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -1.40672e+14\r\n", - "T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.09315e-15\r\n", - "T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.86711e-15\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n", - "T00 ERR ... 2024-8-16 5:15:55 --Inter Region SCF Iteration 1 of 50\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:30:52 --Inter Region SCF Iteration 1 of 50\r\n", + "T00 ERR ... 2024-8-23 5:30:52 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:30:52 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:30:52 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:30:52 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:30:52 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Smallest value of AOOverlap matrix is 0.0336407\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:30:52 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-23 5:30:52 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-23 5:30:52 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-23 5:30:52 Smallest value of AOOverlap matrix is 0.0336407\r\n", + "T00 ERR ... 2024-8-23 5:30:52 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:30:52 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -2372,10 +2367,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:15:55 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:15:55 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-16 5:15:55 1350 External sites\r\n", + "T00 ERR ... 2024-8-23 5:30:52 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:30:52 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:30:52 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-23 5:30:52 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0000 +0.0000 +0.0000\r\n", @@ -2435,12 +2430,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:15:55 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:30:52 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:30:52 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-23 5:30:52 Using hybrid functional with alpha=0.25" ] }, { @@ -2448,7 +2440,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:56 Calculating atom density for H" + "T00 ERR ... 2024-8-23 5:30:52 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-23 5:30:52 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:30:52 Calculating atom density for C" ] }, { @@ -2456,10 +2450,18 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:56 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:30:53 Calculating atom density for H" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:30:53 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:56 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:30:53 Iteration 1 of 100" ] }, { @@ -2467,11 +2469,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:56 Total Energy -40.1570486273\r\n", - "T00 ERR ... 2024-8-16 5:15:56 DIIs error 0.219689889334\r\n", - "T00 ERR ... 2024-8-16 5:15:56 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:30:53 Total Energy -40.1570486273\r\n", + "T00 ERR ... 2024-8-23 5:30:53 DIIs error 0.219689889334\r\n", + "T00 ERR ... 2024-8-23 5:30:53 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:56 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:30:53 Iteration 2 of 100" ] }, { @@ -2479,11 +2481,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:56 Total Energy -40.1929958671\r\n", - "T00 ERR ... 2024-8-16 5:15:56 DIIs error 0.128777833988\r\n", - "T00 ERR ... 2024-8-16 5:15:56 Delta Etot -0.0359472398464\r\n", + "T00 ERR ... 2024-8-23 5:30:53 Total Energy -40.1929958671\r\n", + "T00 ERR ... 2024-8-23 5:30:53 DIIs error 0.128777833988\r\n", + "T00 ERR ... 2024-8-23 5:30:53 Delta Etot -0.0359472398464\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:56 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:30:53 Iteration 3 of 100" ] }, { @@ -2491,11 +2493,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:56 Total Energy -40.209483865\r\n", - "T00 ERR ... 2024-8-16 5:15:56 DIIs error 0.0793411431108\r\n", - "T00 ERR ... 2024-8-16 5:15:56 Delta Etot -0.016487997892\r\n", + "T00 ERR ... 2024-8-23 5:30:53 Total Energy -40.209483865\r\n", + "T00 ERR ... 2024-8-23 5:30:53 DIIs error 0.0793411431108\r\n", + "T00 ERR ... 2024-8-23 5:30:53 Delta Etot -0.016487997892\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:56 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:30:53 Iteration 4 of 100" ] }, { @@ -2503,11 +2505,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:56 Total Energy -40.2401676261\r\n", - "T00 ERR ... 2024-8-16 5:15:56 DIIs error 0.0296047735871\r\n", - "T00 ERR ... 2024-8-16 5:15:56 Delta Etot -0.03068376106\r\n", + "T00 ERR ... 2024-8-23 5:30:53 Total Energy -40.2401676261\r\n", + "T00 ERR ... 2024-8-23 5:30:53 DIIs error 0.0296047735871\r\n", + "T00 ERR ... 2024-8-23 5:30:53 Delta Etot -0.03068376106\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:56 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:30:53 Iteration 5 of 100" ] }, { @@ -2515,11 +2517,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:56 Total Energy -40.24006075\r\n", - "T00 ERR ... 2024-8-16 5:15:56 DIIs error 0.0311802824608\r\n", - "T00 ERR ... 2024-8-16 5:15:56 Delta Etot 0.000106876037705\r\n", + "T00 ERR ... 2024-8-23 5:30:53 Total Energy -40.24006075\r\n", + "T00 ERR ... 2024-8-23 5:30:53 DIIs error 0.0311802824608\r\n", + "T00 ERR ... 2024-8-23 5:30:53 Delta Etot 0.000106876037677\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:56 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:30:53 Iteration 6 of 100" ] }, { @@ -2527,11 +2529,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:56 Total Energy -40.2424135955\r\n", - "T00 ERR ... 2024-8-16 5:15:56 DIIs error 0.000315586011673\r\n", - "T00 ERR ... 2024-8-16 5:15:56 Delta Etot -0.00235284545873\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Total Energy -40.2424135955\r\n", + "T00 ERR ... 2024-8-23 5:30:54 DIIs error 0.000315586011662\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Delta Etot -0.00235284545869\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:56 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:30:54 Iteration 7 of 100" ] }, { @@ -2539,11 +2541,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Total Energy -40.2424138448\r\n", - "T00 ERR ... 2024-8-16 5:15:57 DIIs error 2.08700287378e-05\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Delta Etot -2.49285413645e-07\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Total Energy -40.2424138448\r\n", + "T00 ERR ... 2024-8-23 5:30:54 DIIs error 2.08700287344e-05\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Delta Etot -2.49285449172e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:57 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:30:54 Iteration 8 of 100" ] }, { @@ -2551,11 +2553,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Total Energy -40.242413845\r\n", - "T00 ERR ... 2024-8-16 5:15:57 DIIs error 1.08550543591e-05\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Delta Etot -2.62254218342e-10\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Total Energy -40.242413845\r\n", + "T00 ERR ... 2024-8-23 5:30:54 DIIs error 1.08550543547e-05\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Delta Etot -2.62247112914e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:57 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:30:54 Iteration 9 of 100" ] }, { @@ -2563,11 +2565,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Total Energy -40.2424138454\r\n", - "T00 ERR ... 2024-8-16 5:15:57 DIIs error 3.00317802523e-06\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Delta Etot -4.09741574003e-10\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Total Energy -40.2424138454\r\n", + "T00 ERR ... 2024-8-23 5:30:54 DIIs error 3.0031780227e-06\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Delta Etot -4.09769995713e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:57 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:30:54 Iteration 10 of 100" ] }, { @@ -2575,11 +2577,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2024-8-16 5:15:57 DIIs error 8.25971397501e-07\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Delta Etot -3.22302184941e-11\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2024-8-23 5:30:54 DIIs error 8.25971417545e-07\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Delta Etot -3.22586402035e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:57 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:30:54 Iteration 11 of 100" ] }, { @@ -2587,13 +2589,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2024-8-16 5:15:57 DIIs error 1.3169203583e-09\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Delta Etot -2.55795384874e-12\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Total Energy has converged to -2.55795385e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692036e-09\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Final Single Point Energy -40.2424138455 Ha\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Final Local Exc contribution -5.18435611699 Ha\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Final Non Local Ex contribution -1.63928269767 Ha\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2024-8-23 5:30:54 DIIs error 1.31693216492e-09\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Delta Etot -2.48689957516e-12\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Total Energy has converged to -2.48689958e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31693216e-09\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Final Single Point Energy -40.2424138455 Ha\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Final Local Exc contribution -5.18435611699 Ha\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Final Non Local Ex contribution -1.63928269767 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1489317519\r\n", @@ -2612,22 +2614,15 @@ "T00 ERR ... 13 0 +1.0860845419\r\n", "T00 ERR ... 14 0 +1.0887857975\r\n", "T00 ERR ... 15 0 +1.0898327458\r\n", - "T00 ERR ... 16 0 +1.7110608067" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Electric Dipole is[e*bohr]:\r\n", - "\t\t dx=0.00699744426793\r\n", + "T00 ERR ... 16 0 +1.7110608067\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Electric Dipole is[e*bohr]:\r\n", + "\t\t dx=0.00699744426794\r\n", "\t\t dy=0.00987002179614\r\n", - "\t\t dz=-0.00920995433495\r\n", + "\t\t dz=-0.00920995433494\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:15:57 DFT calculation took 1.81277318 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Evaluating interaction between polarregion 1 and qmregion 0" + "T00 ERR ... 2024-8-23 5:30:54 DFT calculation took 1.826558467 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Evaluating interaction between polarregion 1 and qmregion 0" ] }, { @@ -2635,8 +2630,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Starting Solving for classical polarization with 1380 degrees of freedom." + "T00 ERR ... 2024-8-23 5:30:54 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Starting Solving for classical polarization with 1380 degrees of freedom." ] }, { @@ -2644,12 +2639,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:57 CG: #iterations: 6, estimated error: 2.00536304568e-05\r\n", + "T00 ERR ... 2024-8-23 5:30:54 CG: #iterations: 6, estimated error: 2.00536304568e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= -0.0006100905345\r\n", "T00 ERR ... Total energy [hrt]= 0.0003001749197\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-23 5:30:54 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -2658,27 +2653,34 @@ "text": [ "\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=-40.24241385 RMS Dmat=0.1635648179 MaxDmat=2.034289803\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n", - "T00 ERR ... 2024-8-16 5:15:57 --Total Energy all regions -40.24211367\r\n", - "T00 ERR ... 2024-8-16 5:15:57 --Inter Region SCF Iteration 2 of 50\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n", + "T00 ERR ... 2024-8-23 5:30:54 --Total Energy all regions -40.24211367\r\n", + "T00 ERR ... 2024-8-23 5:30:54 --Inter Region SCF Iteration 2 of 50\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:30:54 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Loaded DFT Basis Set 3-21G with 17 functions" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -2688,10 +2690,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:15:57 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:15:57 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-16 5:15:57 1350 External sites\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:30:54 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:30:54 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-23 5:30:54 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0023 -0.0026 -0.0071\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0017 -0.0006 -0.0018\r\n", @@ -2751,12 +2753,19 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:15:57 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:30:54 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-23 5:30:54 Using hybrid functional with alpha=0.25" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:30:55 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-23 5:30:55 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:30:55 Calculating atom density for C" ] }, { @@ -2764,7 +2773,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:58 Calculating atom density for H" + "T00 ERR ... 2024-8-23 5:30:55 Calculating atom density for H" ] }, { @@ -2772,10 +2781,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:58 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:30:55 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:58 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:30:55 Iteration 1 of 100" ] }, { @@ -2783,11 +2792,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:58 Total Energy -40.1612611508\r\n", - "T00 ERR ... 2024-8-16 5:15:58 DIIs error 0.219710694807\r\n", - "T00 ERR ... 2024-8-16 5:15:58 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:30:55 Total Energy -40.1612611508\r\n", + "T00 ERR ... 2024-8-23 5:30:55 DIIs error 0.219710694807\r\n", + "T00 ERR ... 2024-8-23 5:30:55 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:58 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:30:55 Iteration 2 of 100" ] }, { @@ -2795,11 +2804,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:58 Total Energy -40.1972265256\r\n", - "T00 ERR ... 2024-8-16 5:15:58 DIIs error 0.128786956338\r\n", - "T00 ERR ... 2024-8-16 5:15:58 Delta Etot -0.0359653748476\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.1972265256\r\n", + "T00 ERR ... 2024-8-23 5:30:56 DIIs error 0.128786956338\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Delta Etot -0.0359653748475\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:58 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:30:56 Iteration 3 of 100" ] }, { @@ -2807,11 +2816,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:58 Total Energy -40.2137233083\r\n", - "T00 ERR ... 2024-8-16 5:15:58 DIIs error 0.0793434828999\r\n", - "T00 ERR ... 2024-8-16 5:15:58 Delta Etot -0.0164967826908\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2137233083\r\n", + "T00 ERR ... 2024-8-23 5:30:56 DIIs error 0.0793434828999\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Delta Etot -0.0164967826907\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:58 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:30:56 Iteration 4 of 100" ] }, { @@ -2819,11 +2828,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Total Energy -40.2444216105\r\n", - "T00 ERR ... 2024-8-16 5:15:59 DIIs error 0.0296179574865\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Delta Etot -0.0306983021701\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2444216105\r\n", + "T00 ERR ... 2024-8-23 5:30:56 DIIs error 0.0296179574865\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Delta Etot -0.0306983021702\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:59 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:30:56 Iteration 5 of 100" ] }, { @@ -2831,11 +2840,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Total Energy -40.2443154623\r\n", - "T00 ERR ... 2024-8-16 5:15:59 DIIs error 0.0311898024755\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Delta Etot 0.000106148163262\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2443154623\r\n", + "T00 ERR ... 2024-8-23 5:30:56 DIIs error 0.0311898024755\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Delta Etot 0.00010614816334\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:59 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:30:56 Iteration 6 of 100" ] }, { @@ -2843,11 +2852,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Total Energy -40.2466692301\r\n", - "T00 ERR ... 2024-8-16 5:15:59 DIIs error 0.000313153880552\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Delta Etot -0.00235376778968\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2466692301\r\n", + "T00 ERR ... 2024-8-23 5:30:56 DIIs error 0.000313153880575\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Delta Etot -0.00235376778969\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:59 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:30:56 Iteration 7 of 100" ] }, { @@ -2855,11 +2864,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Total Energy -40.2466694754\r\n", - "T00 ERR ... 2024-8-16 5:15:59 DIIs error 2.08661333367e-05\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Delta Etot -2.45326233994e-07\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2466694754\r\n", + "T00 ERR ... 2024-8-23 5:30:56 DIIs error 2.08661333247e-05\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Delta Etot -2.45326290838e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:59 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:30:56 Iteration 8 of 100" ] }, { @@ -2867,11 +2876,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Total Energy -40.2466694757\r\n", - "T00 ERR ... 2024-8-16 5:15:59 DIIs error 1.08473658737e-05\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Delta Etot -2.62829757958e-10\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2466694757\r\n", + "T00 ERR ... 2024-8-23 5:30:56 DIIs error 1.08473658479e-05\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Delta Etot -2.62843968812e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:59 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:30:56 Iteration 9 of 100" ] }, { @@ -2879,11 +2888,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Total Energy -40.2466694761\r\n", - "T00 ERR ... 2024-8-16 5:15:59 DIIs error 3.00633341135e-06\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Delta Etot -4.08824973874e-10\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2466694761\r\n", + "T00 ERR ... 2024-8-23 5:30:56 DIIs error 3.00633336758e-06\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Delta Etot -4.08817868447e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:59 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:30:56 Iteration 10 of 100" ] }, { @@ -2891,11 +2900,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Total Energy -40.2466694761\r\n", - "T00 ERR ... 2024-8-16 5:15:59 DIIs error 8.27826944924e-07\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Delta Etot -3.25144355884e-11\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2466694761\r\n", + "T00 ERR ... 2024-8-23 5:30:56 DIIs error 8.27826934432e-07\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Delta Etot -3.2486013879e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:15:59 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:30:56 Iteration 11 of 100" ] }, { @@ -2903,13 +2912,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Total Energy -40.2466694761\r\n", - "T00 ERR ... 2024-8-16 5:15:59 DIIs error 1.32054244924e-09\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Delta Etot -2.4797941478e-12\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Total Energy has converged to -2.47979415e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32054245e-09\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Final Single Point Energy -40.2466694761 Ha\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Final Local Exc contribution -5.18438664646 Ha\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Final Non Local Ex contribution -1.63929070408 Ha\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2466694761\r\n", + "T00 ERR ... 2024-8-23 5:30:56 DIIs error 1.32054855636e-09\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Delta Etot -2.4797941478e-12\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Total Energy has converged to -2.47979415e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32054856e-09\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Final Single Point Energy -40.2466694761 Ha\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Final Local Exc contribution -5.18438664646 Ha\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Final Non Local Ex contribution -1.63929070408 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1492575683\r\n", @@ -2929,23 +2938,14 @@ "T00 ERR ... 14 0 +1.0885046099\r\n", "T00 ERR ... 15 0 +1.0894811770\r\n", "T00 ERR ... 16 0 +1.7107222299\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Electric Dipole is[e*bohr]:\r\n", - "\t\t dx=0.00685376198586\r\n", - "\t\t dy=0.0092344596333\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Electric Dipole is[e*bohr]:\r\n", + "\t\t dx=0.00685376198585\r\n", + "\t\t dy=0.00923445963331\r\n", "\t\t dz=-0.00815833189802\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:15:59 DFT calculation took 1.812964706 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Evaluating interaction between polarregion 1 and qmregion 0" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Starting Solving for classical polarization with 1380 degrees of freedom." + "T00 ERR ... 2024-8-23 5:30:56 DFT calculation took 1.834041186 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:30:56 Evaluating interaction between polarregion 1 and qmregion 0" ] }, { @@ -2953,12 +2953,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:15:59 CG: #iterations: 2, estimated error: 3.22550455152e-05\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:30:57 CG: #iterations: 2, estimated error: 3.22550455177e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= -0.0006099814217\r\n", "T00 ERR ... Total energy [hrt]= 0.0003002840325\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:15:59 Writing checkpoint to checkpoint_iter_2.hdf5" + "T00 ERR ... 2024-8-23 5:30:57 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Writing checkpoint to checkpoint_iter_2.hdf5" ] }, { @@ -2966,28 +2968,28 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=-0.004255630639 RMS Dmat=9.662261106e-05 MaxDmat=0.0005641721304\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Region:polarregion 1 is converged deltaE=1.091127553e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:0 --Total Energy all regions -40.24636919\r\n", - "T00 ERR ... 2024-8-16 5:16:0 --Inter Region SCF Iteration 3 of 50\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=-0.004255630639 RMS Dmat=9.662261107e-05 MaxDmat=0.0005641721304\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Region:polarregion 1 is converged deltaE=1.091127553e-07\r\n", + "T00 ERR ... 2024-8-23 5:30:57 --Total Energy all regions -40.24636919\r\n", + "T00 ERR ... 2024-8-23 5:30:57 --Inter Region SCF Iteration 3 of 50\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:30:57 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -2996,18 +2998,11 @@ "T00 ERR ... \t\t Deleting oldest element from DIIS hist\r\n", "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", - "T00 ERR ... \t\t Mixing Parameter alpha: 0.7" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:16:0 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:0 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-16 5:16:0 1350 External sites\r\n", + "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:30:57 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:30:57 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-23 5:30:57 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0023 -0.0026 -0.0071\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0017 -0.0006 -0.0018\r\n", @@ -3067,19 +3062,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:30:57 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:30:57 Calculating atom density for C" ] }, { @@ -3087,7 +3075,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:0 Calculating atom density for H" + "T00 ERR ... 2024-8-23 5:30:57 Calculating atom density for H" ] }, { @@ -3095,10 +3083,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:0 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:30:58 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:0 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:30:58 Iteration 1 of 100" ] }, { @@ -3106,11 +3094,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.1612759261\r\n", - "T00 ERR ... 2024-8-16 5:16:1 DIIs error 0.219710748579\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.1612759261\r\n", + "T00 ERR ... 2024-8-23 5:30:58 DIIs error 0.219710748579\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:1 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:30:58 Iteration 2 of 100" ] }, { @@ -3118,11 +3106,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.197241349\r\n", - "T00 ERR ... 2024-8-16 5:16:1 DIIs error 0.128786978886\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Delta Etot -0.0359654229422\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.197241349\r\n", + "T00 ERR ... 2024-8-23 5:30:58 DIIs error 0.128786978886\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Delta Etot -0.0359654229422\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:1 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:30:58 Iteration 3 of 100" ] }, { @@ -3130,11 +3118,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.2137381549\r\n", - "T00 ERR ... 2024-8-16 5:16:1 DIIs error 0.079343488077\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Delta Etot -0.0164968058628\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.2137381549\r\n", + "T00 ERR ... 2024-8-23 5:30:58 DIIs error 0.079343488077\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Delta Etot -0.0164968058627\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:1 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:30:58 Iteration 4 of 100" ] }, { @@ -3142,11 +3130,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.2444364958\r\n", - "T00 ERR ... 2024-8-16 5:16:1 DIIs error 0.0296179019705\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Delta Etot -0.0306983409319\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.2444364958\r\n", + "T00 ERR ... 2024-8-23 5:30:58 DIIs error 0.0296179019705\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Delta Etot -0.030698340932\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:1 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:30:58 Iteration 5 of 100" ] }, { @@ -3154,11 +3142,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.2443303494\r\n", - "T00 ERR ... 2024-8-16 5:16:1 DIIs error 0.0311897389336\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Delta Etot 0.000106146392682\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.2443303494\r\n", + "T00 ERR ... 2024-8-23 5:30:58 DIIs error 0.0311897389336\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Delta Etot 0.000106146392682\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:1 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:30:58 Iteration 6 of 100" ] }, { @@ -3166,11 +3154,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.2466841197\r\n", - "T00 ERR ... 2024-8-16 5:16:1 DIIs error 0.000313148403363\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Delta Etot -0.00235377025965\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.2466841197\r\n", + "T00 ERR ... 2024-8-23 5:30:58 DIIs error 0.000313148403256\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Delta Etot -0.00235377025965\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:1 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:30:58 Iteration 7 of 100" ] }, { @@ -3178,11 +3166,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.246684365\r\n", - "T00 ERR ... 2024-8-16 5:16:1 DIIs error 2.08661170547e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Delta Etot -2.45316741143e-07\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.246684365\r\n", + "T00 ERR ... 2024-8-23 5:30:58 DIIs error 2.08661170553e-05\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Delta Etot -2.45316712721e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:1 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:30:58 Iteration 8 of 100" ] }, { @@ -3190,11 +3178,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.2466843652\r\n", - "T00 ERR ... 2024-8-16 5:16:1 DIIs error 1.08473724786e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Delta Etot -2.62744492829e-10\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.2466843652\r\n", + "T00 ERR ... 2024-8-23 5:30:58 DIIs error 1.08473725038e-05\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Delta Etot -2.62751598257e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:1 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:30:58 Iteration 9 of 100" ] }, { @@ -3202,11 +3190,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.2466843657\r\n", - "T00 ERR ... 2024-8-16 5:16:1 DIIs error 3.0065768527e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Delta Etot -4.08903133575e-10\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.2466843657\r\n", + "T00 ERR ... 2024-8-23 5:30:58 DIIs error 3.0065769123e-06\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Delta Etot -4.08881817293e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:1 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:30:58 Iteration 10 of 100" ] }, { @@ -3214,11 +3202,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.2466843657\r\n", - "T00 ERR ... 2024-8-16 5:16:1 DIIs error 8.27926684981e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Delta Etot -3.24575921695e-11\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.2466843657\r\n", + "T00 ERR ... 2024-8-23 5:30:58 DIIs error 8.27926691957e-07\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Delta Etot -3.24291704601e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:1 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:30:58 Iteration 11 of 100" ] }, { @@ -3226,13 +3214,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.2466843657\r\n", - "T00 ERR ... 2024-8-16 5:16:1 DIIs error 1.320493286e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Delta Etot -2.50111042988e-12\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Total Energy has converged to -2.50111043e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32049329e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Final Single Point Energy -40.2466843657 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Final Local Exc contribution -5.18438673299 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Final Non Local Ex contribution -1.6392907273 Ha\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.2466843657\r\n", + "T00 ERR ... 2024-8-23 5:30:58 DIIs error 1.32046896182e-09\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Delta Etot -2.55795384874e-12\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Total Energy has converged to -2.55795385e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32046896e-09\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Final Single Point Energy -40.2466843657 Ha\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Final Local Exc contribution -5.18438673299 Ha\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Final Non Local Ex contribution -1.6392907273 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1492587942\r\n", @@ -3252,14 +3240,14 @@ "T00 ERR ... 14 0 +1.0885031086\r\n", "T00 ERR ... 15 0 +1.0894779289\r\n", "T00 ERR ... 16 0 +1.7107209314\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Electric Dipole is[e*bohr]:\r\n", - "\t\t dx=0.00684943426419\r\n", - "\t\t dy=0.00921442548665\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Electric Dipole is[e*bohr]:\r\n", + "\t\t dx=0.0068494342642\r\n", + "\t\t dy=0.00921442548664\r\n", "\t\t dz=-0.00812527464213\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:16:1 DFT calculation took 1.819185092 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:1 Evaluating interaction between polarregion 1 and qmregion 0" + "T00 ERR ... 2024-8-23 5:30:58 DFT calculation took 1.816926246 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:30:58 Evaluating interaction between polarregion 1 and qmregion 0" ] }, { @@ -3267,7 +3255,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Evaluating interaction between polarregion 1 and staticregion 2" + "T00 ERR ... 2024-8-23 5:30:59 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:30:59 CG: #iterations: 0, estimated error: 1.83589512931e-05" ] }, { @@ -3275,13 +3265,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:16:2 CG: #iterations: 0, estimated error: 1.8358951302e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= -0.0006099814189\r\n", "T00 ERR ... Total energy [hrt]= 0.0003002840353\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Writing checkpoint to checkpoint_iter_3.hdf5" + "T00 ERR ... 2024-8-23 5:30:59 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Writing checkpoint to checkpoint_iter_3.hdf5" ] }, { @@ -3289,47 +3277,47 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is converged deltaE=-1.488956956e-05 RMS Dmat=2.039532386e-06 MaxDmat=1.056655172e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Region:polarregion 1 is converged deltaE=2.832851798e-12\r\n", - "T00 ERR ... 2024-8-16 5:16:2 --Total Energy all regions -40.24638408\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Job converged after 3 iterations.\r\n", + "T00 ERR ... Region:qmregion 0 is converged deltaE=-1.488956959e-05 RMS Dmat=2.039532385e-06 MaxDmat=1.056655169e-05\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Region:polarregion 1 is converged deltaE=2.832835556e-12\r\n", + "T00 ERR ... 2024-8-23 5:30:59 --Total Energy all regions -40.24638408\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Job converged after 3 iterations.\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Next job: ID = 1\r\n", "T00 ERR ... Initial state: s1\r\n", - "T00 ERR ... Using overlap filter with threshold 0.8" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "T00 ERR ... Using overlap filter with threshold 0.8\r\n", "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n", "T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.093148125e-15\r\n", "T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.867107131e-15\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n", - "T00 ERR ... 2024-8-16 5:16:2 --Inter Region SCF Iteration 1 of 50\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n", + "T00 ERR ... 2024-8-23 5:30:59 --Inter Region SCF Iteration 1 of 50\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:30:59 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Loaded DFT Basis Set 3-21G with 17 functions" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -3339,10 +3327,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:16:2 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:2 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-16 5:16:2 1350 External sites\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:30:59 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:30:59 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-23 5:30:59 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0000 +0.0000 +0.0000\r\n", @@ -3402,9 +3390,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-8-23 5:30:59 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -3412,9 +3401,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:16:2 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:30:59 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:30:59 Calculating atom density for C" ] }, { @@ -3422,7 +3410,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Calculating atom density for H" + "T00 ERR ... 2024-8-23 5:31:0 Calculating atom density for H" ] }, { @@ -3430,10 +3418,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:3 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:31:0 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:3 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:31:0 Iteration 1 of 100" ] }, { @@ -3441,11 +3429,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.1570486273\r\n", - "T00 ERR ... 2024-8-16 5:16:3 DIIs error 0.219689889334\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:31:0 Total Energy -40.1570486273\r\n", + "T00 ERR ... 2024-8-23 5:31:0 DIIs error 0.219689889334\r\n", + "T00 ERR ... 2024-8-23 5:31:0 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:3 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:31:0 Iteration 2 of 100" ] }, { @@ -3453,11 +3441,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.1929958671\r\n", - "T00 ERR ... 2024-8-16 5:16:3 DIIs error 0.128777833988\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Delta Etot -0.0359472398464\r\n", + "T00 ERR ... 2024-8-23 5:31:0 Total Energy -40.1929958671\r\n", + "T00 ERR ... 2024-8-23 5:31:0 DIIs error 0.128777833988\r\n", + "T00 ERR ... 2024-8-23 5:31:0 Delta Etot -0.0359472398464\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:3 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:31:0 Iteration 3 of 100" ] }, { @@ -3465,11 +3453,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.209483865\r\n", - "T00 ERR ... 2024-8-16 5:16:3 DIIs error 0.0793411431108\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Delta Etot -0.0164879978921\r\n", + "T00 ERR ... 2024-8-23 5:31:0 Total Energy -40.209483865\r\n", + "T00 ERR ... 2024-8-23 5:31:0 DIIs error 0.0793411431108\r\n", + "T00 ERR ... 2024-8-23 5:31:0 Delta Etot -0.016487997892\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:3 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:31:0 Iteration 4 of 100" ] }, { @@ -3477,11 +3465,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.2401676261\r\n", - "T00 ERR ... 2024-8-16 5:16:3 DIIs error 0.0296047735871\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Delta Etot -0.03068376106\r\n", + "T00 ERR ... 2024-8-23 5:31:0 Total Energy -40.2401676261\r\n", + "T00 ERR ... 2024-8-23 5:31:0 DIIs error 0.0296047735871\r\n", + "T00 ERR ... 2024-8-23 5:31:0 Delta Etot -0.03068376106\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:3 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:31:0 Iteration 5 of 100" ] }, { @@ -3489,11 +3477,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.24006075\r\n", - "T00 ERR ... 2024-8-16 5:16:3 DIIs error 0.0311802824608\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Delta Etot 0.000106876037655\r\n", + "T00 ERR ... 2024-8-23 5:31:0 Total Energy -40.24006075\r\n", + "T00 ERR ... 2024-8-23 5:31:0 DIIs error 0.0311802824608\r\n", + "T00 ERR ... 2024-8-23 5:31:0 Delta Etot 0.000106876037712\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:3 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:31:0 Iteration 6 of 100" ] }, { @@ -3501,11 +3489,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.2424135955\r\n", - "T00 ERR ... 2024-8-16 5:16:3 DIIs error 0.00031558601164\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Delta Etot -0.00235284545866\r\n", + "T00 ERR ... 2024-8-23 5:31:0 Total Energy -40.2424135955\r\n", + "T00 ERR ... 2024-8-23 5:31:0 DIIs error 0.000315586011653\r\n", + "T00 ERR ... 2024-8-23 5:31:0 Delta Etot -0.00235284545872\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:3 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:31:0 Iteration 7 of 100" ] }, { @@ -3513,11 +3501,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.2424138448\r\n", - "T00 ERR ... 2024-8-16 5:16:3 DIIs error 2.08700287245e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Delta Etot -2.49285406539e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:0 Total Energy -40.2424138448\r\n", + "T00 ERR ... 2024-8-23 5:31:0 DIIs error 2.08700287528e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:0 Delta Etot -2.49285385223e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:3 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:31:0 Iteration 8 of 100" ] }, { @@ -3525,11 +3513,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.242413845\r\n", - "T00 ERR ... 2024-8-16 5:16:3 DIIs error 1.08550543518e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Delta Etot -2.62261323769e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:0 Total Energy -40.242413845\r\n", + "T00 ERR ... 2024-8-23 5:31:0 DIIs error 1.08550543857e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:0 Delta Etot -2.62268429196e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:3 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:31:0 Iteration 9 of 100" ] }, { @@ -3537,11 +3525,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.2424138454\r\n", - "T00 ERR ... 2024-8-16 5:16:3 DIIs error 3.00317799812e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:3 Delta Etot -4.09784206568e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Total Energy -40.2424138454\r\n", + "T00 ERR ... 2024-8-23 5:31:1 DIIs error 3.00317806015e-06\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Delta Etot -4.09769995713e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:3 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:31:1 Iteration 10 of 100" ] }, { @@ -3549,11 +3537,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2024-8-16 5:16:4 DIIs error 8.25971389491e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Delta Etot -3.22444293488e-11\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2024-8-23 5:31:1 DIIs error 8.25971423483e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Delta Etot -3.21733750752e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:4 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:31:1 Iteration 11 of 100" ] }, { @@ -3561,13 +3549,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2024-8-16 5:16:4 DIIs error 1.31693045888e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Delta Etot -2.54374299402e-12\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Total Energy has converged to -2.54374299e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31693046e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Final Single Point Energy -40.2424138455 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Final Local Exc contribution -5.18435611699 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Final Non Local Ex contribution -1.63928269767 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2024-8-23 5:31:1 DIIs error 1.31693138893e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Delta Etot -2.56505927609e-12\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Total Energy has converged to -2.56505928e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31693139e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Final Single Point Energy -40.2424138455 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Final Local Exc contribution -5.18435611699 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Final Non Local Ex contribution -1.63928269767 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1489317519\r\n", @@ -3587,17 +3575,17 @@ "T00 ERR ... 14 0 +1.0887857975\r\n", "T00 ERR ... 15 0 +1.0898327458\r\n", "T00 ERR ... 16 0 +1.7110608067\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.00699744426793\r\n", "\t\t dy=0.00987002179615\r\n", - "\t\t dz=-0.00920995433496\r\n", + "\t\t dz=-0.00920995433495\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:16:4 DFT calculation took 1.816609874 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:4 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:4 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:4 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:1 DFT calculation took 1.813046212 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:1 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:1 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:1 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-16 5:16:4 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:1 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -3612,22 +3600,18 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-16 5:16:4 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-23 5:31:1 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:1 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:4 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:4 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:4 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:31:1 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Loaded Auxbasis Set aux-def2-svp" ] }, { @@ -3635,10 +3619,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-16 5:16:4 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-23 5:31:1 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:1 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:1 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -3646,6 +3630,10 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-23 5:31:1 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215366 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1489 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5516\r\n", @@ -3665,8 +3653,8 @@ "T00 ERR ... Level = 14 DFT = +1.0888 VXC = -0.3952 S-X = -0.1270 S-C = -0.1725 GWA = +1.1844\r\n", "T00 ERR ... Level = 15 DFT = +1.0898 VXC = -0.3955 S-X = -0.1272 S-C = -0.1729 GWA = +1.1853\r\n", "T00 ERR ... Level = 16 DFT = +1.7111 VXC = -0.3559 S-X = -0.1045 S-C = -0.0295 GWA = +1.9329\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-16 5:16:4 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:1 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-23 5:31:1 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.551641 DQP = -10.551825 \r\n", "T00 ERR ... Level = 1 PQP = -0.825202 DQP = -0.825580 \r\n", @@ -3685,23 +3673,30 @@ "T00 ERR ... Level = 14 PQP = +1.184423 DQP = +1.189876 \r\n", "T00 ERR ... Level = 15 PQP = +1.185290 DQP = +1.289399 \r\n", "T00 ERR ... Level = 16 PQP = +1.932946 DQP = +1.946737 \r\n", - "T00 ERR ... 2024-8-16 5:16:4 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:4 GW calculation took 0.134141937 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:4 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:4 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:4 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:4 0 20 \t 1.31e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:4 1 35 \t 1.50e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:4 2 50 \t 8.18e-04 \t 20.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:4 3 61 \t 7.36e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:4-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:4- Davidson ran for 0.007626162secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:4-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-23 5:31:1 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:1 GW calculation took 0.138146343 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:1 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:1 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:1 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:1 0 20 \t 1.31e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:1 1 35 \t 1.50e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:1 2 50 \t 8.18e-04 \t 20.00% converged" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:1 3 61 \t 7.36e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:1-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:1- Davidson ran for 0.008870764secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:1-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.665683099747 eV lamdba = +106.29 nm = +23.0868 = -11.4212\r\n", "T00 ERR ... \r\n", @@ -3720,25 +3715,25 @@ "T00 ERR ... T = 8 Omega = +14.201880421708 eV lamdba = +87.31 nm = +22.8286 = -8.6267\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 53.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 9 Omega = +14.219654864024 eV lamdba = +87.20 nm = +22.8548 = -8.6351\r\n", + "T00 ERR ... T = 9 Omega = +14.219654864025 eV lamdba = +87.20 nm = +22.8548 = -8.6351\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 10 Omega = +14.350510850864 eV lamdba = +86.41 nm = +22.8512 = -8.5007\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:4 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:4 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:4 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:4 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:4 0 20 \t 1.27e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:4 1 35 \t 1.28e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:4 2 50 \t 9.49e-04 \t 50.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:4 3 60 \t 3.43e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:4-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:4- Davidson ran for 0.00782888secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:4-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-23 5:31:1 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:1 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:1 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:1 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:1 0 20 \t 1.27e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:1 1 35 \t 1.28e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:1 2 50 \t 9.49e-04 \t 50.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:1 3 60 \t 3.43e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:1-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:1- Davidson ran for 0.008203251secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:1-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.885549497860 eV lamdba = +89.30 nm = +21.2565 = +1.0501 = -8.4211\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5170 dy = +0.4953 dz = -0.3960 |d|^2 = +0.6694 f = +0.2277\r\n", @@ -3757,15 +3752,15 @@ "T00 ERR ... HOMO-0 -> LUMO+1 : 58.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.611884246654 eV lamdba = +84.86 nm = +22.8232 = +0.2741 = -8.4854\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0014 dy = +0.0784 dz = +0.0871 |d|^2 = +0.0137 f = +0.0049\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0014 dy = -0.0784 dz = -0.0871 |d|^2 = +0.0137 f = +0.0049\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +14.625393269080 eV lamdba = +84.78 nm = +22.8467 = +0.2585 = -8.4797\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0126 dy = +0.0115 dz = +0.0046 |d|^2 = +0.0003 f = +0.0001\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0126 dy = -0.0115 dz = -0.0046 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.968897773932 eV lamdba = +82.84 nm = +22.8328 = +0.7085 = -8.5725\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0255 dy = +0.0025 dz = -0.0434 |d|^2 = +0.0025 f = +0.0009\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 8 Omega = +14.985587006340 eV lamdba = +82.75 nm = +22.8504 = +0.7057 = -8.5705\r\n", + "T00 ERR ... S = 8 Omega = +14.985587006341 eV lamdba = +82.75 nm = +22.8504 = +0.7057 = -8.5705\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0094 dy = +0.0298 dz = +0.0090 |d|^2 = +0.0011 f = +0.0004\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +16.009228355993 eV lamdba = +77.46 nm = +23.1898 = +2.2410 = -9.4215\r\n", @@ -3775,12 +3770,12 @@ "T00 ERR ... S = 10 Omega = +16.024580356910 eV lamdba = +77.38 nm = +23.2167 = +2.3086 = -9.5007\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -1.0479 dy = +0.9550 dz = -0.2603 |d|^2 = +2.0780 f = +0.8158\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:4 BSE calculation took 0.017988253 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:4 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-23 5:31:1 BSE calculation took 0.01969829 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:1 GWBSE calculation finished \r\n", "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n", "T00 ERR ... No State found by tracker using last state: s1\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -3789,9 +3784,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:16:4 CG: #iterations: 6, estimated error: 2.1616342707e-05" + "T00 ERR ... 2024-8-23 5:31:1 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Starting Solving for classical polarization with 1380 degrees of freedom." ] }, { @@ -3799,11 +3793,12 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... 2024-8-23 5:31:1 CG: #iterations: 6, estimated error: 2.1616342707e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0001193903899\r\n", "T00 ERR ... Total energy [hrt]= 0.001029655844\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-23 5:31:1 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -3812,27 +3807,34 @@ "text": [ "\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=-39.73212931 RMS Dmat=0.5787798587 MaxDmat=6.406590116\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n", - "T00 ERR ... 2024-8-16 5:16:4 --Total Energy all regions -39.73109965\r\n", - "T00 ERR ... 2024-8-16 5:16:4 --Inter Region SCF Iteration 2 of 50\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n", + "T00 ERR ... 2024-8-23 5:31:1 --Total Energy all regions -39.73109965\r\n", + "T00 ERR ... 2024-8-23 5:31:1 --Inter Region SCF Iteration 2 of 50\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:1 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Loaded DFT Basis Set 3-21G with 17 functions" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -3842,10 +3844,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:16:4 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:4 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-16 5:16:4 1350 External sites\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:31:1 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:1 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-23 5:31:1 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0058 -0.0022 -0.0061\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0056 -0.0018 +0.0008\r\n", @@ -3905,12 +3907,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:16:4 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:31:1 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Using hybrid functional with alpha=0.25" ] }, { @@ -3918,7 +3917,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:5 Calculating atom density for H" + "T00 ERR ... 2024-8-23 5:31:1 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:31:1 Calculating atom density for C" ] }, { @@ -3926,10 +3927,18 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:5 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:31:2 Calculating atom density for H" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:2 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:5 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:31:2 Iteration 1 of 100" ] }, { @@ -3937,11 +3946,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:5 Total Energy -40.14677432\r\n", - "T00 ERR ... 2024-8-16 5:16:5 DIIs error 0.219658442692\r\n", - "T00 ERR ... 2024-8-16 5:16:5 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:31:2 Total Energy -40.14677432\r\n", + "T00 ERR ... 2024-8-23 5:31:2 DIIs error 0.219658442692\r\n", + "T00 ERR ... 2024-8-23 5:31:2 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:5 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:31:2 Iteration 2 of 100" ] }, { @@ -3949,11 +3958,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:5 Total Energy -40.1826940559\r\n", - "T00 ERR ... 2024-8-16 5:16:5 DIIs error 0.128764565669\r\n", - "T00 ERR ... 2024-8-16 5:16:5 Delta Etot -0.0359197359127\r\n", + "T00 ERR ... 2024-8-23 5:31:2 Total Energy -40.1826940559\r\n", + "T00 ERR ... 2024-8-23 5:31:2 DIIs error 0.128764565669\r\n", + "T00 ERR ... 2024-8-23 5:31:2 Delta Etot -0.0359197359127\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:5 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:31:2 Iteration 3 of 100" ] }, { @@ -3961,11 +3970,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:5 Total Energy -40.1991688244\r\n", - "T00 ERR ... 2024-8-16 5:16:5 DIIs error 0.079338018363\r\n", - "T00 ERR ... 2024-8-16 5:16:5 Delta Etot -0.0164747684455\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.1991688244\r\n", + "T00 ERR ... 2024-8-23 5:31:3 DIIs error 0.079338018363\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Delta Etot -0.0164747684455\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:5 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:31:3 Iteration 4 of 100" ] }, { @@ -3973,11 +3982,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:5 Total Energy -40.2298305277\r\n", - "T00 ERR ... 2024-8-16 5:16:5 DIIs error 0.0296198858708\r\n", - "T00 ERR ... 2024-8-16 5:16:5 Delta Etot -0.030661703319\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.2298305277\r\n", + "T00 ERR ... 2024-8-23 5:31:3 DIIs error 0.0296198858708\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Delta Etot -0.030661703319\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:5 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:31:3 Iteration 5 of 100" ] }, { @@ -3985,11 +3994,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Total Energy -40.2297226299\r\n", - "T00 ERR ... 2024-8-16 5:16:6 DIIs error 0.0311999755746\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Delta Etot 0.000107897781838\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.2297226299\r\n", + "T00 ERR ... 2024-8-23 5:31:3 DIIs error 0.0311999755746\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Delta Etot 0.000107897781888\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:6 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:31:3 Iteration 6 of 100" ] }, { @@ -3997,11 +4006,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Total Energy -40.232074057\r\n", - "T00 ERR ... 2024-8-16 5:16:6 DIIs error 0.000319005894106\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Delta Etot -0.00235142707851\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.232074057\r\n", + "T00 ERR ... 2024-8-23 5:31:3 DIIs error 0.000319005894107\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Delta Etot -0.00235142707854\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:6 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:31:3 Iteration 7 of 100" ] }, { @@ -4009,11 +4018,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Total Energy -40.2320743119\r\n", - "T00 ERR ... 2024-8-16 5:16:6 DIIs error 2.08042243984e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Delta Etot -2.54917402742e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.2320743119\r\n", + "T00 ERR ... 2024-8-23 5:31:3 DIIs error 2.0804224429e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Delta Etot -2.54917353004e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:6 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:31:3 Iteration 8 of 100" ] }, { @@ -4021,11 +4030,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Total Energy -40.2320743122\r\n", - "T00 ERR ... 2024-8-16 5:16:6 DIIs error 1.08535260544e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Delta Etot -2.55020893292e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.2320743122\r\n", + "T00 ERR ... 2024-8-23 5:31:3 DIIs error 1.08535260932e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Delta Etot -2.55141685557e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:6 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:31:3 Iteration 9 of 100" ] }, { @@ -4033,11 +4042,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Total Energy -40.2320743126\r\n", - "T00 ERR ... 2024-8-16 5:16:6 DIIs error 3.0245566164e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Delta Etot -4.09272615798e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.2320743126\r\n", + "T00 ERR ... 2024-8-23 5:31:3 DIIs error 3.02455669916e-06\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Delta Etot -4.0915892896e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:6 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:31:3 Iteration 10 of 100" ] }, { @@ -4045,11 +4054,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Total Energy -40.2320743126\r\n", - "T00 ERR ... 2024-8-16 5:16:6 DIIs error 8.29597285966e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Delta Etot -3.26565441355e-11\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.2320743126\r\n", + "T00 ERR ... 2024-8-23 5:31:3 DIIs error 8.29597314836e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Delta Etot -3.26281224261e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:6 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:31:3 Iteration 11 of 100" ] }, { @@ -4057,13 +4066,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Total Energy -40.2320743126\r\n", - "T00 ERR ... 2024-8-16 5:16:6 DIIs error 1.3667837764e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Delta Etot -2.65032440439e-12\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Total Energy has converged to -2.6503244e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36678378e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Final Single Point Energy -40.2320743126 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Final Local Exc contribution -5.1843025672 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Final Non Local Ex contribution -1.63926814108 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.2320743126\r\n", + "T00 ERR ... 2024-8-23 5:31:3 DIIs error 1.36677829605e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Delta Etot -2.6645352591e-12\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Total Energy has converged to -2.66453526e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3667783e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Final Single Point Energy -40.2320743126 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Final Local Exc contribution -5.1843025672 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Final Non Local Ex contribution -1.63926814108 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1480530314\r\n", @@ -4083,17 +4092,17 @@ "T00 ERR ... 14 0 +1.0898638092\r\n", "T00 ERR ... 15 0 +1.0916778626\r\n", "T00 ERR ... 16 0 +1.7119905785\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.011273463217\r\n", "\t\t dy=0.0290091967915\r\n", "\t\t dz=-0.0123141534073\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:16:6 DFT calculation took 1.815291477 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:6 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:6 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:6 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:3 DFT calculation took 1.842345559 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:3 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:3 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:3 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-16 5:16:6 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:3 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -4108,22 +4117,29 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-16 5:16:6 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-23 5:31:3 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:3 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:6 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:6 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:6 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:31:3 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:3 Calculated Mmn_beta (3-center-repulsion x orbitals) " + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -4131,10 +4147,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-16 5:16:6 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-23 5:31:3 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-23 5:31:3 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -4161,8 +4177,8 @@ "T00 ERR ... Level = 14 DFT = +1.0899 VXC = -0.3954 S-X = -0.1271 S-C = -0.1729 GWA = +1.1853\r\n", "T00 ERR ... Level = 15 DFT = +1.0917 VXC = -0.3949 S-X = -0.1269 S-C = -0.1729 GWA = +1.1867\r\n", "T00 ERR ... Level = 16 DFT = +1.7120 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9337\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-16 5:16:6 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:3 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-23 5:31:3 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550701 DQP = -10.550886 \r\n", "T00 ERR ... Level = 1 PQP = -0.824221 DQP = -0.824634 \r\n", @@ -4181,23 +4197,23 @@ "T00 ERR ... Level = 14 PQP = +1.185321 DQP = +1.191196 \r\n", "T00 ERR ... Level = 15 PQP = +1.186715 DQP = +1.289759 \r\n", "T00 ERR ... Level = 16 PQP = +1.933716 DQP = +1.947538 \r\n", - "T00 ERR ... 2024-8-16 5:16:6 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:6 GW calculation took 0.132027915 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:6 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:6 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:6 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:6 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:6 1 35 \t 1.45e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:6 2 50 \t 8.75e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:6 3 62 \t 3.03e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:6-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:6- Davidson ran for 0.007574413secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:6-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-23 5:31:3 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:3 GW calculation took 0.137563721 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:3 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:3 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:3 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:3 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:3 1 35 \t 1.45e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:3 2 50 \t 8.75e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:3 3 62 \t 3.03e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:3-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:3- Davidson ran for 0.007611519secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:3-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.619603174146 eV lamdba = +106.72 nm = +22.8814 = -11.2618\r\n", "T00 ERR ... \r\n", @@ -4207,9 +4223,9 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 4 Omega = +11.865605923801 eV lamdba = +104.50 nm = +22.4625 = -10.5969\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 5 Omega = +13.686164683381 eV lamdba = +90.60 nm = +22.2624 = -8.5762\r\n", + "T00 ERR ... T = 5 Omega = +13.686164683382 eV lamdba = +90.60 nm = +22.2624 = -8.5762\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 6 Omega = +13.776237527109 eV lamdba = +90.01 nm = +22.3089 = -8.5327\r\n", + "T00 ERR ... T = 6 Omega = +13.776237527110 eV lamdba = +90.01 nm = +22.3089 = -8.5327\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 7 Omega = +13.920043439218 eV lamdba = +89.08 nm = +22.3804 = -8.4604\r\n", "T00 ERR ... \r\n", @@ -4221,21 +4237,21 @@ "T00 ERR ... T = 10 Omega = +14.358765186901 eV lamdba = +86.36 nm = +22.8525 = -8.4937\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 59.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:6 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:6 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:6 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:6 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:6 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:6 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:6 2 50 \t 9.29e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:6 3 61 \t 3.27e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:6-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:6- Davidson ran for 0.008144468secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:6-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-23 5:31:3 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:3 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:3 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:3 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:3 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:3 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:3 2 50 \t 9.29e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:3 3 61 \t 3.27e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:3-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:3- Davidson ran for 0.008132016secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:3-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.853532391813 eV lamdba = +89.51 nm = +21.2270 = +1.0021 = -8.3756\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5199 dy = +0.4558 dz = -0.3451 |d|^2 = +0.5971 f = +0.2027\r\n", @@ -4245,7 +4261,7 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2448 dy = -0.6230 dz = -0.4810 |d|^2 = +0.6795 f = +0.2316\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 3 Omega = +13.958362243084 eV lamdba = +88.84 nm = +21.3442 = +1.1630 = -8.5489\r\n", + "T00 ERR ... S = 3 Omega = +13.958362243085 eV lamdba = +88.84 nm = +21.3442 = +1.1630 = -8.5489\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6231 dy = +0.2707 dz = -0.6355 |d|^2 = +0.8653 f = +0.2959\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.9%\r\n", "T00 ERR ... \r\n", @@ -4269,17 +4285,24 @@ "T00 ERR ... HOMO-2 -> LUMO+3 : 59.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +16.001178636743 eV lamdba = +77.49 nm = +23.1757 = +2.2106 = -9.3851\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9382 dy = +0.8768 dz = -0.5418 |d|^2 = +1.9427 f = +0.7616\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.9382 dy = -0.8768 dz = +0.5418 |d|^2 = +1.9427 f = +0.7616\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 58.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 10 Omega = +16.029823152366 eV lamdba = +77.36 nm = +23.2244 = +2.2960 = -9.4906\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6285 dy = -1.1253 dz = -0.6377 |d|^2 = +2.0680 f = +0.8121\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:6 BSE calculation took 0.018314359 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:6 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-23 5:31:3 BSE calculation took 0.018371038 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:3 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:6 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:3 Evaluating interaction between polarregion 1 and qmregion 0" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -4288,9 +4311,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:16:7 CG: #iterations: 6, estimated error: 2.17453665036e-05" + "T00 ERR ... 2024-8-23 5:31:4 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:31:4 CG: #iterations: 6, estimated error: 2.17453665036e-05" ] }, { @@ -4301,8 +4324,8 @@ "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0005315652092\r\n", "T00 ERR ... Total energy [hrt]= 0.001441830663\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Writing checkpoint to checkpoint_iter_2.hdf5" + "T00 ERR ... 2024-8-23 5:31:4 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Writing checkpoint to checkpoint_iter_2.hdf5" ] }, { @@ -4311,27 +4334,27 @@ "text": [ "\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=0.009162925927 RMS Dmat=0.03746356495 MaxDmat=0.1802321855\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n", - "T00 ERR ... 2024-8-16 5:16:7 --Total Energy all regions -39.72152455\r\n", - "T00 ERR ... 2024-8-16 5:16:7 --Inter Region SCF Iteration 3 of 50\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n", + "T00 ERR ... 2024-8-23 5:31:4 --Total Energy all regions -39.72152455\r\n", + "T00 ERR ... 2024-8-23 5:31:4 --Inter Region SCF Iteration 3 of 50\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:4 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -4341,10 +4364,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:16:7 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:7 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-16 5:16:7 1350 External sites\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:31:4 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:4 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-23 5:31:4 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0076 -0.0006 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0078 +0.0004 +0.0004\r\n", @@ -4404,12 +4427,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:31:4 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -4417,7 +4438,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:7 Calculating atom density for H" + "T00 ERR ... 2024-8-23 5:31:4 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:31:4 Calculating atom density for C" ] }, { @@ -4425,10 +4447,18 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:8 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Calculating atom density for H" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:5 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:8 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:31:5 Iteration 1 of 100" ] }, { @@ -4436,11 +4466,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.1461104361\r\n", - "T00 ERR ... 2024-8-16 5:16:8 DIIs error 0.219657090107\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.1461104361\r\n", + "T00 ERR ... 2024-8-23 5:31:5 DIIs error 0.219657090107\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:8 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:31:5 Iteration 2 of 100" ] }, { @@ -4448,11 +4478,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.1820291538\r\n", - "T00 ERR ... 2024-8-16 5:16:8 DIIs error 0.128764191557\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Delta Etot -0.0359187177226\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.1820291538\r\n", + "T00 ERR ... 2024-8-23 5:31:5 DIIs error 0.128764191557\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Delta Etot -0.0359187177227\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:8 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:31:5 Iteration 3 of 100" ] }, { @@ -4460,11 +4490,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.1985034856\r\n", - "T00 ERR ... 2024-8-16 5:16:8 DIIs error 0.0793380177009\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Delta Etot -0.016474331752\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.1985034856\r\n", + "T00 ERR ... 2024-8-23 5:31:5 DIIs error 0.0793380177009\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Delta Etot -0.0164743317519\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:8 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:31:5 Iteration 4 of 100" ] }, { @@ -4472,11 +4502,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.2291644176\r\n", - "T00 ERR ... 2024-8-16 5:16:8 DIIs error 0.0296232169398\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Delta Etot -0.0306609320061\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.2291644176\r\n", + "T00 ERR ... 2024-8-23 5:31:5 DIIs error 0.0296232169398\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Delta Etot -0.0306609320061\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:8 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:31:5 Iteration 5 of 100" ] }, { @@ -4484,11 +4514,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.2290565164\r\n", - "T00 ERR ... 2024-8-16 5:16:8 DIIs error 0.0312032228138\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Delta Etot 0.000107901128814\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.2290565164\r\n", + "T00 ERR ... 2024-8-23 5:31:5 DIIs error 0.0312032228138\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Delta Etot 0.000107901128771\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:8 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:31:5 Iteration 6 of 100" ] }, { @@ -4496,11 +4526,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.2314078768\r\n", - "T00 ERR ... 2024-8-16 5:16:8 DIIs error 0.000319032567247\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Delta Etot -0.00235136040776\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.2314078768\r\n", + "T00 ERR ... 2024-8-23 5:31:5 DIIs error 0.00031903256723\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Delta Etot -0.0023513604077\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:8 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:31:5 Iteration 7 of 100" ] }, { @@ -4508,11 +4538,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.2314081318\r\n", - "T00 ERR ... 2024-8-16 5:16:8 DIIs error 2.06134472101e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Delta Etot -2.54969187097e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.2314081318\r\n", + "T00 ERR ... 2024-8-23 5:31:5 DIIs error 2.06134472104e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Delta Etot -2.54969208413e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:8 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:31:5 Iteration 8 of 100" ] }, { @@ -4520,11 +4550,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.2314081321\r\n", - "T00 ERR ... 2024-8-16 5:16:8 DIIs error 1.08375740461e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Delta Etot -2.4862600867e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.2314081321\r\n", + "T00 ERR ... 2024-8-23 5:31:5 DIIs error 1.08375740297e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Delta Etot -2.48576270678e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:8 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:31:5 Iteration 9 of 100" ] }, { @@ -4532,11 +4562,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.2314081325\r\n", - "T00 ERR ... 2024-8-16 5:16:8 DIIs error 3.2596579005e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Delta Etot -3.98742372454e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.2314081325\r\n", + "T00 ERR ... 2024-8-23 5:31:5 DIIs error 3.25965790761e-06\r\n", + "T00 ERR ... 2024-8-23 5:31:5 Delta Etot -3.98813426727e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:8 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:31:5 Iteration 10 of 100" ] }, { @@ -4544,11 +4574,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.2314081325\r\n", - "T00 ERR ... 2024-8-16 5:16:8 DIIs error 8.88688275979e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Delta Etot -3.91153776036e-11\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Total Energy -40.2314081325\r\n", + "T00 ERR ... 2024-8-23 5:31:6 DIIs error 8.8868828003e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Delta Etot -3.90940613215e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:8 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:31:6 Iteration 11 of 100" ] }, { @@ -4556,13 +4586,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.2314081325\r\n", - "T00 ERR ... 2024-8-16 5:16:8 DIIs error 1.37596790278e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Delta Etot -2.87769807983e-12\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Total Energy has converged to -2.87769808e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3759679e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Final Single Point Energy -40.2314081325 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Final Local Exc contribution -5.18429843973 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Final Non Local Ex contribution -1.63926687355 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Total Energy -40.2314081325\r\n", + "T00 ERR ... 2024-8-23 5:31:6 DIIs error 1.37597897774e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Delta Etot -2.84217094304e-12\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Total Energy has converged to -2.84217094e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37597898e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Final Single Point Energy -40.2314081325 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Final Local Exc contribution -5.18429843973 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Final Non Local Ex contribution -1.63926687355 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479923570\r\n", @@ -4582,17 +4612,24 @@ "T00 ERR ... 14 0 +1.0901107966\r\n", "T00 ERR ... 15 0 +1.0920241228\r\n", "T00 ERR ... 16 0 +1.7120593565\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0150025182632\r\n", "\t\t dy=0.0336860379671\r\n", "\t\t dz=-0.0134526153688\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:16:8 DFT calculation took 1.825874262 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:8 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:8 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:8 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:6 DFT calculation took 1.841533631 seconds." + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:6 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:6 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:6 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-16 5:16:8 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:6 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -4607,21 +4644,22 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-16 5:16:8 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-23 5:31:6 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:6 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:8 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-16 5:16:8 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:8 Calculated Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-8-23 5:31:6 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:6 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:6 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -4629,18 +4667,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-16 5:16:9 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-23 5:31:6 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-23 5:31:6 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -4667,8 +4697,8 @@ "T00 ERR ... Level = 14 DFT = +1.0901 VXC = -0.3954 S-X = -0.1271 S-C = -0.1730 GWA = +1.1855\r\n", "T00 ERR ... Level = 15 DFT = +1.0920 VXC = -0.3947 S-X = -0.1268 S-C = -0.1728 GWA = +1.1871\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-16 5:16:9 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:6 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-23 5:31:6 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550643 DQP = -10.550828 \r\n", "T00 ERR ... Level = 1 PQP = -0.824156 DQP = -0.824587 \r\n", @@ -4687,23 +4717,23 @@ "T00 ERR ... Level = 14 PQP = +1.185456 DQP = +1.191534 \r\n", "T00 ERR ... Level = 15 PQP = +1.187121 DQP = +1.289775 \r\n", "T00 ERR ... Level = 16 PQP = +1.933756 DQP = +1.947586 \r\n", - "T00 ERR ... 2024-8-16 5:16:9 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:9 GW calculation took 0.137647669 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:9 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:9 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:9 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:9 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:9 1 35 \t 1.43e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:9 2 50 \t 8.71e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:9 3 62 \t 2.86e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:9-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:9- Davidson ran for 0.007330378secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:9-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-23 5:31:6 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:6 GW calculation took 0.139793288 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:6 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:6 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:6 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:6 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:6 1 35 \t 1.43e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:6 2 50 \t 8.71e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:6 3 62 \t 2.86e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:6-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:6- Davidson ran for 0.007311406secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:6-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.603127102382 eV lamdba = +106.87 nm = +22.8275 = -11.2244\r\n", "T00 ERR ... \r\n", @@ -4727,21 +4757,21 @@ "T00 ERR ... T = 10 Omega = +14.366470176068 eV lamdba = +86.31 nm = +22.8589 = -8.4924\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 61.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:9 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:9 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:9 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:9 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:9 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:9 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:9 2 50 \t 9.31e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:9 3 61 \t 3.33e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:9-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:9- Davidson ran for 0.008181688secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:9-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-23 5:31:6 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:6 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:6 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:6 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:6 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:6 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:6 2 50 \t 9.31e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:6 3 61 \t 3.33e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:6-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:6- Davidson ran for 0.008157273secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:6-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.844365793551 eV lamdba = +89.57 nm = +21.2221 = +0.9871 = -8.3648\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5242 dy = +0.4325 dz = -0.3380 |d|^2 = +0.5761 f = +0.1954\r\n", @@ -4759,15 +4789,15 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1630 dy = +0.0599 dz = -0.0313 |d|^2 = +0.0311 f = +0.0111\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 75.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 5 Omega = +14.601670280805 eV lamdba = +84.92 nm = +22.7896 = +0.3120 = -8.5000\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0473 dy = +0.1157 dz = +0.1954 |d|^2 = +0.0538 f = +0.0192\r\n", + "T00 ERR ... S = 5 Omega = +14.601670280806 eV lamdba = +84.92 nm = +22.7896 = +0.3120 = -8.5000\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0473 dy = -0.1157 dz = -0.1954 |d|^2 = +0.0538 f = +0.0192\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 58.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +14.633252657788 eV lamdba = +84.74 nm = +22.8438 = +0.2777 = -8.4882\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1132 dy = -0.0127 dz = +0.0868 |d|^2 = +0.0205 f = +0.0073\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1132 dy = +0.0127 dz = -0.0868 |d|^2 = +0.0205 f = +0.0073\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 56.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 7 Omega = +14.987794406126 eV lamdba = +82.73 nm = +22.8521 = +0.7062 = -8.5705\r\n", + "T00 ERR ... S = 7 Omega = +14.987794406127 eV lamdba = +82.73 nm = +22.8521 = +0.7062 = -8.5705\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0528 dy = -0.0773 dz = -0.0688 |d|^2 = +0.0135 f = +0.0050\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.009516911838 eV lamdba = +82.61 nm = +22.8976 = +0.6730 = -8.5611\r\n", @@ -4778,21 +4808,14 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9151 dy = +0.8760 dz = -0.5650 |d|^2 = +1.9241 f = +0.7542\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 59.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 10 Omega = +16.031040524094 eV lamdba = +77.35 nm = +23.2236 = +2.2792 = -9.4717\r\n", + "T00 ERR ... S = 10 Omega = +16.031040524095 eV lamdba = +77.35 nm = +23.2236 = +2.2792 = -9.4717\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4309 dy = -1.0685 dz = -0.8476 |d|^2 = +2.0457 f = +0.8035\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:9 BSE calculation took 0.018067146 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:9 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-23 5:31:6 BSE calculation took 0.018010351 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:6 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Evaluating interaction between polarregion 1 and qmregion 0" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -4801,21 +4824,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Starting Solving for classical polarization with 1380 degrees of freedom." - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:9 CG: #iterations: 5, estimated error: 3.94306387929e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:31:6 CG: #iterations: 5, estimated error: 3.94306387926e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0006914774473\r\n", "T00 ERR ... Total energy [hrt]= 0.001601742901\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Writing checkpoint to checkpoint_iter_3.hdf5" + "T00 ERR ... 2024-8-23 5:31:6 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Writing checkpoint to checkpoint_iter_3.hdf5" ] }, { @@ -4824,27 +4840,27 @@ "text": [ "\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=0.0003293138318 RMS Dmat=0.01422268073 MaxDmat=0.07846303153\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n", - "T00 ERR ... 2024-8-16 5:16:9 --Total Energy all regions -39.72103533\r\n", - "T00 ERR ... 2024-8-16 5:16:9 --Inter Region SCF Iteration 4 of 50\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n", + "T00 ERR ... 2024-8-23 5:31:6 --Total Energy all regions -39.72103533\r\n", + "T00 ERR ... 2024-8-23 5:31:6 --Inter Region SCF Iteration 4 of 50\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:6 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -4854,17 +4870,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:16:9 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:9 Nuclear Repulsion Energy is 13.4434088" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:9 1350 External sites\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:31:6 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:6 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-23 5:31:6 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0084 +0.0002 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0087 +0.0017 +0.0002\r\n", @@ -4924,10 +4933,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:31:6 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Using hybrid functional with alpha=0.25" ] }, { @@ -4935,8 +4943,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:16:9 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:31:6 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:31:6 Calculating atom density for C" ] }, { @@ -4944,7 +4953,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:10 Calculating atom density for H" + "T00 ERR ... 2024-8-23 5:31:7 Calculating atom density for H" ] }, { @@ -4952,10 +4961,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:10 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:31:7 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:10 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:31:7 Iteration 1 of 100" ] }, { @@ -4963,11 +4972,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:10 Total Energy -40.1458598207\r\n", - "T00 ERR ... 2024-8-16 5:16:10 DIIs error 0.219656742681\r\n", - "T00 ERR ... 2024-8-16 5:16:10 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:31:7 Total Energy -40.1458598207\r\n", + "T00 ERR ... 2024-8-23 5:31:7 DIIs error 0.219656742681\r\n", + "T00 ERR ... 2024-8-23 5:31:7 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:10 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:31:7 Iteration 2 of 100" ] }, { @@ -4975,11 +4984,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:10 Total Energy -40.18177831\r\n", - "T00 ERR ... 2024-8-16 5:16:10 DIIs error 0.128764129509\r\n", - "T00 ERR ... 2024-8-16 5:16:10 Delta Etot -0.0359184893321\r\n", + "T00 ERR ... 2024-8-23 5:31:7 Total Energy -40.18177831\r\n", + "T00 ERR ... 2024-8-23 5:31:7 DIIs error 0.128764129509\r\n", + "T00 ERR ... 2024-8-23 5:31:7 Delta Etot -0.0359184893321\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:10 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:31:7 Iteration 3 of 100" ] }, { @@ -4987,11 +4996,19 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:10 Total Energy -40.1982525566\r\n", - "T00 ERR ... 2024-8-16 5:16:10 DIIs error 0.0793380371981\r\n", - "T00 ERR ... 2024-8-16 5:16:10 Delta Etot -0.0164742465678\r\n", + "T00 ERR ... 2024-8-23 5:31:7 Total Energy -40.1982525566\r\n", + "T00 ERR ... 2024-8-23 5:31:7 DIIs error 0.0793380371981\r\n", + "T00 ERR ... 2024-8-23 5:31:7 Delta Etot -0.0164742465678\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:10 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:31:7 Iteration 4 of 100" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Total Energy -40.2289133259" ] }, { @@ -4999,11 +5016,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:10 Total Energy -40.2289133259\r\n", - "T00 ERR ... 2024-8-16 5:16:10 DIIs error 0.0296216588801\r\n", - "T00 ERR ... 2024-8-16 5:16:10 Delta Etot -0.0306607692472\r\n", + "T00 ERR ... 2024-8-23 5:31:8 DIIs error 0.0296216588801\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Delta Etot -0.0306607692472\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:10 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:31:8 Iteration 5 of 100" ] }, { @@ -5011,11 +5027,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:10 Total Energy -40.2288054327\r\n", - "T00 ERR ... 2024-8-16 5:16:10 DIIs error 0.0312016728405\r\n", - "T00 ERR ... 2024-8-16 5:16:10 Delta Etot 0.000107893193849\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Total Energy -40.2288054327\r\n", + "T00 ERR ... 2024-8-23 5:31:8 DIIs error 0.0312016728405\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Delta Etot 0.000107893193871\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:10 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:31:8 Iteration 6 of 100" ] }, { @@ -5023,11 +5039,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:10 Total Energy -40.2311567742\r\n", - "T00 ERR ... 2024-8-16 5:16:10 DIIs error 0.000318998771112\r\n", - "T00 ERR ... 2024-8-16 5:16:10 Delta Etot -0.00235134156113\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Total Energy -40.2311567742\r\n", + "T00 ERR ... 2024-8-23 5:31:8 DIIs error 0.000318998771122\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Delta Etot -0.00235134156115\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:10 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:31:8 Iteration 7 of 100" ] }, { @@ -5035,11 +5051,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Total Energy -40.2311570292\r\n", - "T00 ERR ... 2024-8-16 5:16:11 DIIs error 2.05176369769e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Delta Etot -2.54942079891e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Total Energy -40.2311570292\r\n", + "T00 ERR ... 2024-8-23 5:31:8 DIIs error 2.05176369633e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Delta Etot -2.54942122524e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:11 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:31:8 Iteration 8 of 100" ] }, { @@ -5047,11 +5063,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Total Energy -40.2311570294\r\n", - "T00 ERR ... 2024-8-16 5:16:11 DIIs error 1.08288602486e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Delta Etot -2.45762521445e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Total Energy -40.2311570294\r\n", + "T00 ERR ... 2024-8-23 5:31:8 DIIs error 1.08288602195e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Delta Etot -2.45691467171e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:11 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:31:8 Iteration 9 of 100" ] }, { @@ -5059,11 +5075,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Total Energy -40.2311570298\r\n", - "T00 ERR ... 2024-8-16 5:16:11 DIIs error 3.38123573825e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Delta Etot -3.93633570184e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Total Energy -40.2311570298\r\n", + "T00 ERR ... 2024-8-23 5:31:8 DIIs error 3.38123568672e-06\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Delta Etot -3.93626464756e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:11 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:31:8 Iteration 10 of 100" ] }, { @@ -5071,11 +5087,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Total Energy -40.2311570298\r\n", - "T00 ERR ... 2024-8-16 5:16:11 DIIs error 9.01558793696e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Delta Etot -4.22843982051e-11\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Total Energy -40.2311570298\r\n", + "T00 ERR ... 2024-8-23 5:31:8 DIIs error 9.01558783725e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Delta Etot -4.22772927777e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:11 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:31:8 Iteration 11 of 100" ] }, { @@ -5083,13 +5099,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Total Energy -40.2311570298\r\n", - "T00 ERR ... 2024-8-16 5:16:11 DIIs error 1.37151753191e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Delta Etot -2.87059265247e-12\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Total Energy has converged to -2.87059265e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37151753e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Final Single Point Energy -40.2311570298 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Final Local Exc contribution -5.1842972773 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Final Non Local Ex contribution -1.63926650414 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Total Energy -40.2311570298\r\n", + "T00 ERR ... 2024-8-23 5:31:8 DIIs error 1.37149169928e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Delta Etot -2.92743607133e-12\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Total Energy has converged to -2.92743607e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3714917e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Final Single Point Energy -40.2311570298 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Final Local Exc contribution -5.1842972773 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Final Non Local Ex contribution -1.63926650414 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479683078\r\n", @@ -5109,17 +5125,17 @@ "T00 ERR ... 14 0 +1.0902661920\r\n", "T00 ERR ... 15 0 +1.0920981492\r\n", "T00 ERR ... 16 0 +1.7120862101\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0171961071928\r\n", "\t\t dy=0.0348517866199\r\n", "\t\t dz=-0.0139232613618\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:16:11 DFT calculation took 1.818843833 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:11 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:11 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:11 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:8 DFT calculation took 1.881789382 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:8 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:8 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:8 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-16 5:16:11 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:8 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -5134,20 +5150,21 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-16 5:16:11 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-23 5:31:8 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:8 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:11 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Calculating Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-8-23 5:31:8 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:8 Calculated Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -5155,8 +5172,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:11 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:31:8 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -5164,10 +5180,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-16 5:16:11 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-23 5:31:8 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-23 5:31:8 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -5194,8 +5210,8 @@ "T00 ERR ... Level = 14 DFT = +1.0903 VXC = -0.3954 S-X = -0.1271 S-C = -0.1730 GWA = +1.1856\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3947 S-X = -0.1268 S-C = -0.1727 GWA = +1.1872\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-16 5:16:11 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:8 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-23 5:31:8 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550618 DQP = -10.550803 \r\n", "T00 ERR ... Level = 1 PQP = -0.824131 DQP = -0.824570 \r\n", @@ -5214,25 +5230,25 @@ "T00 ERR ... Level = 14 PQP = +1.185570 DQP = +1.191547 \r\n", "T00 ERR ... Level = 15 PQP = +1.187236 DQP = +1.289789 \r\n", "T00 ERR ... Level = 16 PQP = +1.933779 DQP = +1.947610 \r\n", - "T00 ERR ... 2024-8-16 5:16:11 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:11 GW calculation took 0.133267559 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:11 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:11 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:11 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:11 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:11 1 35 \t 1.42e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:11 2 50 \t 8.66e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:11 3 62 \t 2.83e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:11-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:11- Davidson ran for 0.007445653secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:11-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-23 5:31:8 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:8 GW calculation took 0.139280286 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:8 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:8 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:8 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:8 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:8 1 35 \t 1.42e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:8 2 50 \t 8.66e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:8 3 62 \t 2.83e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:8-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:8- Davidson ran for 0.007399301secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:8-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", - "T00 ERR ... T = 1 Omega = +11.596180714270 eV lamdba = +106.93 nm = +22.8066 = -11.2105\r\n", + "T00 ERR ... T = 1 Omega = +11.596180714271 eV lamdba = +106.93 nm = +22.8066 = -11.2105\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 2 Omega = +11.766968309094 eV lamdba = +105.38 nm = +22.9498 = -11.1829\r\n", "T00 ERR ... \r\n", @@ -5246,73 +5262,73 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 7 Omega = +13.938198533378 eV lamdba = +88.96 nm = +22.3920 = -8.4538\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +14.131910036862 eV lamdba = +87.74 nm = +22.7348 = -8.6029\r\n", + "T00 ERR ... T = 8 Omega = +14.131910036863 eV lamdba = +87.74 nm = +22.7348 = -8.6029\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 72.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 9 Omega = +14.224640554344 eV lamdba = +87.17 nm = +22.8414 = -8.6168\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 10 Omega = +14.370760772511 eV lamdba = +86.29 nm = +22.8625 = -8.4918\r\n", + "T00 ERR ... T = 10 Omega = +14.370760772512 eV lamdba = +86.29 nm = +22.8625 = -8.4918\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 59.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:11 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:11 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:11 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:11 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:11 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:11 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:11 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:11 3 61 \t 3.36e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:11-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:11- Davidson ran for 0.008053628secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:11-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-23 5:31:8 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:8 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:8 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:8 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:8 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:8 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:8 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:8 3 61 \t 3.36e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:8-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:8- Davidson ran for 0.008132588secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:8-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.841018751955 eV lamdba = +89.59 nm = +21.2211 = +0.9816 = -8.3617\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5271 dy = +0.4204 dz = -0.3380 |d|^2 = +0.5689 f = +0.1929\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.902573923801 eV lamdba = +89.19 nm = +21.2948 = +1.0336 = -8.4258\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2054 dy = -0.6244 dz = -0.4756 |d|^2 = +0.6583 f = +0.2242\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.2054 dy = +0.6244 dz = +0.4756 |d|^2 = +0.6583 f = +0.2242\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +13.964478239546 eV lamdba = +88.80 nm = +21.3551 = +1.1809 = -8.5715\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6221 dy = -0.3073 dz = +0.6422 |d|^2 = +0.8938 f = +0.3058\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6221 dy = +0.3073 dz = -0.6422 |d|^2 = +0.8938 f = +0.3058\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 4 Omega = +14.553151723760 eV lamdba = +85.20 nm = +22.7212 = +0.3347 = -8.5027\r\n", + "T00 ERR ... S = 4 Omega = +14.553151723761 eV lamdba = +85.20 nm = +22.7212 = +0.3347 = -8.5027\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1671 dy = -0.0651 dz = +0.0373 |d|^2 = +0.0336 f = +0.0120\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 76.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601354343641 eV lamdba = +84.92 nm = +22.7856 = +0.3181 = -8.5023\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0476 dy = -0.1230 dz = -0.2068 |d|^2 = +0.0602 f = +0.0215\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0476 dy = +0.1230 dz = +0.2068 |d|^2 = +0.0602 f = +0.0215\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 59.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +14.635546274387 eV lamdba = +84.73 nm = +22.8459 = +0.2781 = -8.4884\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1179 dy = +0.0200 dz = -0.0860 |d|^2 = +0.0217 f = +0.0078\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1179 dy = -0.0200 dz = +0.0860 |d|^2 = +0.0217 f = +0.0078\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 56.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.989501459370 eV lamdba = +82.72 nm = +22.8533 = +0.7066 = -8.5704\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0544 dy = -0.0836 dz = -0.0645 |d|^2 = +0.0141 f = +0.0052\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0544 dy = +0.0836 dz = +0.0645 |d|^2 = +0.0141 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.012626209267 eV lamdba = +82.60 nm = +22.9031 = +0.6695 = -8.5599\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0235 dy = -0.0453 dz = +0.0331 |d|^2 = +0.0037 f = +0.0014\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0235 dy = +0.0453 dz = -0.0331 |d|^2 = +0.0037 f = +0.0014\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 69.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.999483394098 eV lamdba = +77.50 nm = +23.1699 = +2.1930 = -9.3634\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9040 dy = +0.8756 dz = -0.5764 |d|^2 = +1.9162 f = +0.7511\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.9040 dy = -0.8756 dz = +0.5764 |d|^2 = +1.9162 f = +0.7511\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 59.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 10 Omega = +16.031470675674 eV lamdba = +77.35 nm = +23.2242 = +2.2784 = -9.4711\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4228 dy = -1.0702 dz = -0.8490 |d|^2 = +2.0448 f = +0.8031\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:11 BSE calculation took 0.017997556 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:11 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-23 5:31:8 BSE calculation took 0.01811569 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:8 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Evaluating interaction between polarregion 1 and qmregion 0" + "T00 ERR ... 2024-8-23 5:31:8 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:8 Evaluating interaction between polarregion 1 and qmregion 0" ] }, { @@ -5328,8 +5344,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Starting Solving for classical polarization with 1380 degrees of freedom." + "T00 ERR ... 2024-8-23 5:31:9 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:31:9 CG: #iterations: 5, estimated error: 1.8232098115e-05" ] }, { @@ -5337,12 +5354,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:11 CG: #iterations: 5, estimated error: 1.82320981152e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0007586913405\r\n", "T00 ERR ... Total energy [hrt]= 0.001668956795\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:11 Writing checkpoint to checkpoint_iter_4.hdf5" + "T00 ERR ... 2024-8-23 5:31:9 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Writing checkpoint to checkpoint_iter_4.hdf5" ] }, { @@ -5350,28 +5366,28 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=0.0001281011348 RMS Dmat=0.006202998419 MaxDmat=0.03552164256\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Region:polarregion 1 is not converged deltaE=6.721389319e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:12 --Total Energy all regions -39.72084001\r\n", - "T00 ERR ... 2024-8-16 5:16:12 --Inter Region SCF Iteration 5 of 50\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=0.0001281011347 RMS Dmat=0.006202998419 MaxDmat=0.03552164256\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Region:polarregion 1 is not converged deltaE=6.721389319e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:9 --Total Energy all regions -39.72084001\r\n", + "T00 ERR ... 2024-8-23 5:31:9 --Inter Region SCF Iteration 5 of 50\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:9 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -5381,10 +5397,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:16:12 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:12 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-16 5:16:12 1350 External sites\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:31:9 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:9 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-23 5:31:9 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0087 +0.0007 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0091 +0.0023 +0.0000\r\n", @@ -5444,19 +5460,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:31:9 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:31:9 Calculating atom density for C" ] }, { @@ -5464,7 +5473,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:12 Calculating atom density for H" + "T00 ERR ... 2024-8-23 5:31:10 Calculating atom density for H" ] }, { @@ -5472,10 +5481,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:12 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:31:10 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:12 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:31:10 Iteration 1 of 100" ] }, { @@ -5483,11 +5492,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.1457508062\r\n", - "T00 ERR ... 2024-8-16 5:16:13 DIIs error 0.219656634866\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.1457508062\r\n", + "T00 ERR ... 2024-8-23 5:31:10 DIIs error 0.219656634866\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:31:10 Iteration 2 of 100" ] }, { @@ -5495,11 +5504,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.1816692356\r\n", - "T00 ERR ... 2024-8-16 5:16:13 DIIs error 0.128764122054\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Delta Etot -0.0359184293979\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.1816692356\r\n", + "T00 ERR ... 2024-8-23 5:31:10 DIIs error 0.128764122054\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Delta Etot -0.0359184293979\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:31:10 Iteration 3 of 100" ] }, { @@ -5507,11 +5516,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.1981434648\r\n", - "T00 ERR ... 2024-8-16 5:16:13 DIIs error 0.0793380500478\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Delta Etot -0.016474229221\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.1981434648\r\n", + "T00 ERR ... 2024-8-23 5:31:10 DIIs error 0.0793380500478\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Delta Etot -0.016474229221\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:31:10 Iteration 4 of 100" ] }, { @@ -5519,11 +5528,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.2288041953\r\n", - "T00 ERR ... 2024-8-16 5:16:13 DIIs error 0.0296202360613\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Delta Etot -0.0306607304651\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.2288041953\r\n", + "T00 ERR ... 2024-8-23 5:31:10 DIIs error 0.0296202360613\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Delta Etot -0.0306607304651\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:31:10 Iteration 5 of 100" ] }, { @@ -5531,11 +5540,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.2286963076\r\n", - "T00 ERR ... 2024-8-16 5:16:13 DIIs error 0.0312002643586\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Delta Etot 0.000107887676023\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.2286963076\r\n", + "T00 ERR ... 2024-8-23 5:31:10 DIIs error 0.0312002643586\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Delta Etot 0.000107887676045\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:31:10 Iteration 6 of 100" ] }, { @@ -5543,11 +5552,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.2310476427\r\n", - "T00 ERR ... 2024-8-16 5:16:13 DIIs error 0.000318973655877\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Delta Etot -0.00235133507852\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.2310476427\r\n", + "T00 ERR ... 2024-8-23 5:31:10 DIIs error 0.000318973655893\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Delta Etot -0.00235133507852\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:31:10 Iteration 7 of 100" ] }, { @@ -5555,11 +5564,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.2310478976\r\n", - "T00 ERR ... 2024-8-16 5:16:13 DIIs error 2.04716167271e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Delta Etot -2.54919726217e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.2310478976\r\n", + "T00 ERR ... 2024-8-23 5:31:10 DIIs error 2.04716167448e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Delta Etot -2.54919825693e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:31:10 Iteration 8 of 100" ] }, { @@ -5567,11 +5576,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.2310478978\r\n", - "T00 ERR ... 2024-8-16 5:16:13 DIIs error 1.08244856125e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Delta Etot -2.44334330546e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.2310478978\r\n", + "T00 ERR ... 2024-8-23 5:31:10 DIIs error 1.08244856055e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Delta Etot -2.44284592554e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:31:10 Iteration 9 of 100" ] }, { @@ -5579,11 +5588,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.2310478982\r\n", - "T00 ERR ... 2024-8-16 5:16:13 DIIs error 3.44413809709e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Delta Etot -3.91004562061e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.2310478982\r\n", + "T00 ERR ... 2024-8-23 5:31:10 DIIs error 3.44413809633e-06\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Delta Etot -3.91011667489e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:31:10 Iteration 10 of 100" ] }, { @@ -5591,11 +5600,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.2310478983\r\n", - "T00 ERR ... 2024-8-16 5:16:13 DIIs error 9.06044460001e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Delta Etot -4.3932857352e-11\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.2310478983\r\n", + "T00 ERR ... 2024-8-23 5:31:10 DIIs error 9.06044456583e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:10 Delta Etot -4.38831193605e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:31:10 Iteration 11 of 100" ] }, { @@ -5603,13 +5612,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.2310478983\r\n", - "T00 ERR ... 2024-8-16 5:16:13 DIIs error 1.36760936923e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Delta Etot -2.97717406283e-12\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Total Energy has converged to -2.97717406e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36760937e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Final Single Point Energy -40.2310478983 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Final Local Exc contribution -5.18429688777 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Final Non Local Ex contribution -1.6392663765 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Total Energy -40.2310478983\r\n", + "T00 ERR ... 2024-8-23 5:31:11 DIIs error 1.36763285491e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Delta Etot -2.99849034491e-12\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Total Energy has converged to -2.99849034e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36763285e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Final Single Point Energy -40.2310478983 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Final Local Exc contribution -5.18429688777 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Final Non Local Ex contribution -1.6392663765 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479575567\r\n", @@ -5629,17 +5638,17 @@ "T00 ERR ... 14 0 +1.0903483338\r\n", "T00 ERR ... 15 0 +1.0921146081\r\n", "T00 ERR ... 16 0 +1.7120980743\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0183319173687\r\n", "\t\t dy=0.0351817247363\r\n", "\t\t dz=-0.014130630526\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:16:13 DFT calculation took 1.816178898 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:13 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:13 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:13 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:11 DFT calculation took 1.816270536 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:11 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:11 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:11 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-16 5:16:13 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:11 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -5654,21 +5663,21 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-23 5:31:11 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:11 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:13 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Calculated Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-8-23 5:31:11 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:11 Calculated Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -5676,7 +5685,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:31:11 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -5684,10 +5693,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-23 5:31:11 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-23 5:31:11 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -5714,8 +5723,8 @@ "T00 ERR ... Level = 14 DFT = +1.0903 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3947 S-X = -0.1268 S-C = -0.1727 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:11 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-23 5:31:11 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550607 DQP = -10.550793 \r\n", "T00 ERR ... Level = 1 PQP = -0.824121 DQP = -0.824562 \r\n", @@ -5734,23 +5743,23 @@ "T00 ERR ... Level = 14 PQP = +1.185652 DQP = +1.191529 \r\n", "T00 ERR ... Level = 15 PQP = +1.187269 DQP = +1.289803 \r\n", "T00 ERR ... Level = 16 PQP = +1.933784 DQP = +1.947615 \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:13 GW calculation took 0.133160961 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:13 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:13 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:13 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:13 1 35 \t 1.42e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:13 2 50 \t 8.62e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:13 3 62 \t 2.82e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:13-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:13- Davidson ran for 0.008044776secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:13-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-23 5:31:11 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:11 GW calculation took 0.139457207 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:11 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:11 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:11 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:11 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:11 1 35 \t 1.42e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:11 2 50 \t 8.62e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:11 3 62 \t 2.82e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:11-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:11- Davidson ran for 0.007287771secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:11-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.593064717768 eV lamdba = +106.96 nm = +22.7976 = -11.2046\r\n", "T00 ERR ... \r\n", @@ -5760,7 +5769,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 4 Omega = +11.875650160853 eV lamdba = +104.42 nm = +22.4582 = -10.5826\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 5 Omega = +13.658721174985 eV lamdba = +90.78 nm = +22.2481 = -8.5894\r\n", + "T00 ERR ... T = 5 Omega = +13.658721174986 eV lamdba = +90.78 nm = +22.2481 = -8.5894\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 6 Omega = +13.753158477043 eV lamdba = +90.16 nm = +22.2968 = -8.5437\r\n", "T00 ERR ... \r\n", @@ -5774,27 +5783,27 @@ "T00 ERR ... T = 10 Omega = +14.372864641927 eV lamdba = +86.27 nm = +22.8643 = -8.4915\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 58.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:13 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:13 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:13 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:13 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:13 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:13 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:13 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:14 3 61 \t 3.37e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:14-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:14- Davidson ran for 0.008014851secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:14-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-23 5:31:11 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:11 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:11 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:11 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:11 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:11 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:11 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:11 3 61 \t 3.37e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:11-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:11- Davidson ran for 0.008015767secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:11-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.839645778677 eV lamdba = +89.60 nm = +21.2209 = +0.9794 = -8.3606\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5288 dy = +0.4144 dz = -0.3387 |d|^2 = +0.5660 f = +0.1919\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5288 dy = -0.4144 dz = +0.3387 |d|^2 = +0.5660 f = +0.1919\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 2 Omega = +13.901164503550 eV lamdba = +89.20 nm = +21.2944 = +1.0310 = -8.4241\r\n", + "T00 ERR ... S = 2 Omega = +13.901164503551 eV lamdba = +89.20 nm = +21.2944 = +1.0310 = -8.4241\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1972 dy = +0.6250 dz = +0.4744 |d|^2 = +0.6546 f = +0.2229\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", @@ -5802,37 +5811,37 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6223 dy = +0.3136 dz = -0.6422 |d|^2 = +0.8979 f = +0.3072\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 4 Omega = +14.551993469602 eV lamdba = +85.21 nm = +22.7184 = +0.3369 = -8.5033\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1689 dy = -0.0678 dz = +0.0409 |d|^2 = +0.0348 f = +0.0124\r\n", + "T00 ERR ... S = 4 Omega = +14.551993469603 eV lamdba = +85.21 nm = +22.7184 = +0.3369 = -8.5033\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1689 dy = +0.0678 dz = -0.0409 |d|^2 = +0.0348 f = +0.0124\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 76.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601240001630 eV lamdba = +84.92 nm = +22.7837 = +0.3209 = -8.5034\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0470 dy = +0.1265 dz = +0.2119 |d|^2 = +0.0631 f = +0.0226\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 60.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 6 Omega = +14.636602211575 eV lamdba = +84.72 nm = +22.8470 = +0.2780 = -8.4884\r\n", + "T00 ERR ... S = 6 Omega = +14.636602211576 eV lamdba = +84.72 nm = +22.8470 = +0.2780 = -8.4884\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1196 dy = -0.0241 dz = +0.0843 |d|^2 = +0.0220 f = +0.0079\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 55.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.990202851424 eV lamdba = +82.72 nm = +22.8539 = +0.7066 = -8.5703\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0544 dy = +0.0860 dz = +0.0619 |d|^2 = +0.0142 f = +0.0052\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0544 dy = -0.0860 dz = -0.0619 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 8 Omega = +15.013857674056 eV lamdba = +82.59 nm = +22.9052 = +0.6681 = -8.5594\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0207 dy = +0.0445 dz = -0.0319 |d|^2 = +0.0034 f = +0.0013\r\n", + "T00 ERR ... S = 8 Omega = +15.013857674057 eV lamdba = +82.59 nm = +22.9052 = +0.6681 = -8.5594\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0207 dy = -0.0445 dz = +0.0319 |d|^2 = +0.0034 f = +0.0013\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 69.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.999217943456 eV lamdba = +77.50 nm = +23.1691 = +2.1906 = -9.3604\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8987 dy = +0.8751 dz = -0.5822 |d|^2 = +1.9125 f = +0.7497\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8987 dy = -0.8751 dz = +0.5822 |d|^2 = +1.9125 f = +0.7497\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 60.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 10 Omega = +16.031660197432 eV lamdba = +77.35 nm = +23.2247 = +2.2789 = -9.4719\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4300 dy = -1.0756 dz = -0.8389 |d|^2 = +2.0455 f = +0.8034\r\n", + "T00 ERR ... S = 10 Omega = +16.031660197433 eV lamdba = +77.35 nm = +23.2247 = +2.2789 = -9.4719\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4300 dy = +1.0756 dz = +0.8389 |d|^2 = +2.0455 f = +0.8034\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:14 BSE calculation took 0.018538494 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:14 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-23 5:31:11 BSE calculation took 0.017885926 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:11 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Evaluating interaction between polarregion 1 and qmregion 0" + "T00 ERR ... 2024-8-23 5:31:11 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Evaluating interaction between polarregion 1 and qmregion 0" ] }, { @@ -5848,9 +5857,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:16:14 CG: #iterations: 4, estimated error: 2.79197056174e-05" + "T00 ERR ... 2024-8-23 5:31:11 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:31:11 CG: #iterations: 4, estimated error: 2.79197056184e-05" ] }, { @@ -5861,8 +5870,8 @@ "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0007888332959\r\n", "T00 ERR ... Total energy [hrt]= 0.00169909875\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Writing checkpoint to checkpoint_iter_5.hdf5" + "T00 ERR ... 2024-8-23 5:31:11 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Writing checkpoint to checkpoint_iter_5.hdf5" ] }, { @@ -5870,28 +5879,28 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.867575388e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:14 --Total Energy all regions -39.72075119\r\n", - "T00 ERR ... 2024-8-16 5:16:14 --Inter Region SCF Iteration 6 of 50\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.867575393e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:11 --Total Energy all regions -39.72075119\r\n", + "T00 ERR ... 2024-8-23 5:31:11 --Inter Region SCF Iteration 6 of 50\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:11 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -5901,10 +5910,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:16:14 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:14 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-16 5:16:14 1350 External sites\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:31:11 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:11 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-23 5:31:11 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0088 +0.0009 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0093 +0.0026 -0.0000\r\n", @@ -5964,12 +5973,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:16:14 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:31:11 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:31:11 Calculating atom density for C" ] }, { @@ -5977,7 +5986,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:15 Calculating atom density for H" + "T00 ERR ... 2024-8-23 5:31:12 Calculating atom density for H" ] }, { @@ -5985,10 +5994,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:15 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:31:12 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:15 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:31:12 Iteration 1 of 100" ] }, { @@ -5996,11 +6005,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:15 Total Energy -40.1456999885\r\n", - "T00 ERR ... 2024-8-16 5:16:15 DIIs error 0.219656595376\r\n", - "T00 ERR ... 2024-8-16 5:16:15 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:31:12 Total Energy -40.1456999885\r\n", + "T00 ERR ... 2024-8-23 5:31:12 DIIs error 0.219656595376\r\n", + "T00 ERR ... 2024-8-23 5:31:12 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:15 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:31:12 Iteration 2 of 100" ] }, { @@ -6008,11 +6017,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:15 Total Energy -40.1816183995\r\n", - "T00 ERR ... 2024-8-16 5:16:15 DIIs error 0.128764123013\r\n", - "T00 ERR ... 2024-8-16 5:16:15 Delta Etot -0.0359184109961\r\n", + "T00 ERR ... 2024-8-23 5:31:12 Total Energy -40.1816183995\r\n", + "T00 ERR ... 2024-8-23 5:31:12 DIIs error 0.128764123013\r\n", + "T00 ERR ... 2024-8-23 5:31:12 Delta Etot -0.0359184109961\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:15 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:31:12 Iteration 3 of 100" ] }, { @@ -6020,11 +6029,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:15 Total Energy -40.1980926253\r\n", - "T00 ERR ... 2024-8-16 5:16:15 DIIs error 0.0793380568513\r\n", - "T00 ERR ... 2024-8-16 5:16:15 Delta Etot -0.0164742257879\r\n", + "T00 ERR ... 2024-8-23 5:31:12 Total Energy -40.1980926253\r\n", + "T00 ERR ... 2024-8-23 5:31:12 DIIs error 0.0793380568513\r\n", + "T00 ERR ... 2024-8-23 5:31:12 Delta Etot -0.0164742257879\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:15 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:31:12 Iteration 4 of 100" ] }, { @@ -6032,11 +6041,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:15 Total Energy -40.2287533453\r\n", - "T00 ERR ... 2024-8-16 5:16:15 DIIs error 0.0296194045295\r\n", - "T00 ERR ... 2024-8-16 5:16:15 Delta Etot -0.0306607200513\r\n", + "T00 ERR ... 2024-8-23 5:31:12 Total Energy -40.2287533453\r\n", + "T00 ERR ... 2024-8-23 5:31:12 DIIs error 0.0296194045295\r\n", + "T00 ERR ... 2024-8-23 5:31:12 Delta Etot -0.0306607200513\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:15 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:31:12 Iteration 5 of 100" ] }, { @@ -6044,11 +6053,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:15 Total Energy -40.2286454607\r\n", - "T00 ERR ... 2024-8-16 5:16:15 DIIs error 0.031199442009\r\n", - "T00 ERR ... 2024-8-16 5:16:15 Delta Etot 0.000107884684681\r\n", + "T00 ERR ... 2024-8-23 5:31:12 Total Energy -40.2286454607\r\n", + "T00 ERR ... 2024-8-23 5:31:12 DIIs error 0.031199442009\r\n", + "T00 ERR ... 2024-8-23 5:31:12 Delta Etot 0.000107884684702\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:15 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:31:12 Iteration 6 of 100" ] }, { @@ -6056,11 +6065,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:15 Total Energy -40.2309967932\r\n", - "T00 ERR ... 2024-8-16 5:16:15 DIIs error 0.000318959743566\r\n", - "T00 ERR ... 2024-8-16 5:16:15 Delta Etot -0.00235133250542\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Total Energy -40.2309967932\r\n", + "T00 ERR ... 2024-8-23 5:31:13 DIIs error 0.000318959743614\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Delta Etot -0.00235133250542\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:15 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:31:13 Iteration 7 of 100" ] }, { @@ -6068,11 +6077,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:15 Total Energy -40.2309970481\r\n", - "T00 ERR ... 2024-8-16 5:16:15 DIIs error 2.0449563285e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:15 Delta Etot -2.54907206454e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Total Energy -40.2309970481\r\n", + "T00 ERR ... 2024-8-23 5:31:13 DIIs error 2.04495632606e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Delta Etot -2.54907234876e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:15 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:31:13 Iteration 8 of 100" ] }, { @@ -6080,11 +6089,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Total Energy -40.2309970483\r\n", - "T00 ERR ... 2024-8-16 5:16:16 DIIs error 1.08223442312e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Delta Etot -2.43453257553e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Total Energy -40.2309970483\r\n", + "T00 ERR ... 2024-8-23 5:31:13 DIIs error 1.08223441937e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Delta Etot -2.43502995545e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:16 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:31:13 Iteration 9 of 100" ] }, { @@ -6092,11 +6101,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Total Energy -40.2309970487\r\n", - "T00 ERR ... 2024-8-16 5:16:16 DIIs error 3.47373808631e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Delta Etot -3.90031118513e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Total Energy -40.2309970487\r\n", + "T00 ERR ... 2024-8-23 5:31:13 DIIs error 3.47373799328e-06\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Delta Etot -3.90031118513e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:16 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:31:13 Iteration 10 of 100" ] }, { @@ -6104,11 +6113,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Total Energy -40.2309970487\r\n", - "T00 ERR ... 2024-8-16 5:16:16 DIIs error 9.07910970537e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Delta Etot -4.46789272246e-11\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Total Energy -40.2309970487\r\n", + "T00 ERR ... 2024-8-23 5:31:13 DIIs error 9.07910925678e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Delta Etot -4.46789272246e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:16 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:31:13 Iteration 11 of 100" ] }, { @@ -6116,13 +6125,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Total Energy -40.2309970488\r\n", - "T00 ERR ... 2024-8-16 5:16:16 DIIs error 1.36526664868e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Delta Etot -2.95585778076e-12\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36526665e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Final Single Point Energy -40.2309970488 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Final Local Exc contribution -5.18429673679 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Final Non Local Ex contribution -1.63926632589 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Total Energy -40.2309970488\r\n", + "T00 ERR ... 2024-8-23 5:31:13 DIIs error 1.36526921239e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Delta Etot -2.8990143619e-12\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Total Energy has converged to -2.89901436e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36526921e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Final Single Point Energy -40.2309970488 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Final Local Exc contribution -5.18429673679 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Final Non Local Ex contribution -1.63926632589 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479524769\r\n", @@ -6142,17 +6151,17 @@ "T00 ERR ... 14 0 +1.0903893072\r\n", "T00 ERR ... 15 0 +1.0921185208\r\n", "T00 ERR ... 16 0 +1.7121036372\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0188937217358\r\n", "\t\t dy=0.035289848783\r\n", "\t\t dz=-0.0142242586416\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:16:16 DFT calculation took 1.809902743 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:16 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:16 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:16 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:13 DFT calculation took 1.817378832 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:13 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:13 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:13 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-16 5:16:16 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:13 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -6167,21 +6176,21 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-16 5:16:16 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-23 5:31:13 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:13 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:16 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:16 Calculated Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-8-23 5:31:13 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:13 Calculated Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -6189,7 +6198,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:31:13 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -6197,10 +6206,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-16 5:16:16 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-23 5:31:13 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-23 5:31:13 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -6227,8 +6236,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-16 5:16:16 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:13 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-23 5:31:13 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550602 DQP = -10.550788 \r\n", "T00 ERR ... Level = 1 PQP = -0.824116 DQP = -0.824559 \r\n", @@ -6247,23 +6256,23 @@ "T00 ERR ... Level = 14 PQP = +1.185687 DQP = +1.191528 \r\n", "T00 ERR ... Level = 15 PQP = +1.187296 DQP = +1.289803 \r\n", "T00 ERR ... Level = 16 PQP = +1.933786 DQP = +1.947617 \r\n", - "T00 ERR ... 2024-8-16 5:16:16 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:16 GW calculation took 0.145819257 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:16 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:16 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:16 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:16 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:16 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:16 2 50 \t 8.61e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:16 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:16-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:16- Davidson ran for 0.00737441secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:16-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-23 5:31:13 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:13 GW calculation took 0.138517052 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:13 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:13 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:13 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:13 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:13 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:13 2 50 \t 8.61e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:13 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:13-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:13- Davidson ran for 0.007251051secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:13-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.591622701922 eV lamdba = +106.97 nm = +22.7934 = -11.2018\r\n", "T00 ERR ... \r\n", @@ -6287,21 +6296,21 @@ "T00 ERR ... T = 10 Omega = +14.373871220743 eV lamdba = +86.27 nm = +22.8652 = -8.4914\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 57.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:16 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:16 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:16 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:16 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:16 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:16 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:16 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:16 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:16-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:16- Davidson ran for 0.008138286secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:16-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-23 5:31:13 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:13 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:13 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:13 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:13 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:13 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:13 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:13 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:13-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:13- Davidson ran for 0.008173533secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:13-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.839021873090 eV lamdba = +89.60 nm = +21.2209 = +0.9784 = -8.3602\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5296 dy = -0.4114 dz = +0.3392 |d|^2 = +0.5647 f = +0.1915\r\n", @@ -6320,18 +6329,18 @@ "T00 ERR ... HOMO-0 -> LUMO+1 : 76.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601199370556 eV lamdba = +84.92 nm = +22.7829 = +0.3222 = -8.5039\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0465 dy = -0.1282 dz = -0.2142 |d|^2 = +0.0645 f = +0.0231\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0465 dy = +0.1282 dz = +0.2142 |d|^2 = +0.0645 f = +0.0231\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 60.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 6 Omega = +14.637094842539 eV lamdba = +84.72 nm = +22.8476 = +0.2779 = -8.4884\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1202 dy = +0.0262 dz = -0.0832 |d|^2 = +0.0221 f = +0.0079\r\n", + "T00 ERR ... S = 6 Omega = +14.637094842540 eV lamdba = +84.72 nm = +22.8476 = +0.2779 = -8.4884\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1202 dy = -0.0262 dz = +0.0832 |d|^2 = +0.0221 f = +0.0079\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 55.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.990522848015 eV lamdba = +82.72 nm = +22.8541 = +0.7066 = -8.5702\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0542 dy = -0.0870 dz = -0.0606 |d|^2 = +0.0142 f = +0.0052\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0542 dy = +0.0870 dz = +0.0606 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.014389990471 eV lamdba = +82.59 nm = +22.9061 = +0.6675 = -8.5592\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0192 dy = -0.0442 dz = +0.0312 |d|^2 = +0.0033 f = +0.0012\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0192 dy = +0.0442 dz = -0.0312 |d|^2 = +0.0033 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.999102976036 eV lamdba = +77.50 nm = +23.1687 = +2.1895 = -9.3590\r\n", @@ -6341,11 +6350,11 @@ "T00 ERR ... S = 10 Omega = +16.031749344903 eV lamdba = +77.35 nm = +23.2249 = +2.2793 = -9.4725\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4357 dy = +1.0789 dz = +0.8320 |d|^2 = +2.0461 f = +0.8037\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:16 BSE calculation took 0.018119694 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:16 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-23 5:31:13 BSE calculation took 0.017944245 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:13 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Evaluating interaction between polarregion 1 and qmregion 0" + "T00 ERR ... 2024-8-23 5:31:13 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Evaluating interaction between polarregion 1 and qmregion 0" ] }, { @@ -6361,9 +6370,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:16:16 CG: #iterations: 3, estimated error: 4.09466171207e-05" + "T00 ERR ... 2024-8-23 5:31:13 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:13 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:31:13 CG: #iterations: 3, estimated error: 4.09466171213e-05" ] }, { @@ -6374,8 +6383,8 @@ "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008027741751\r\n", "T00 ERR ... Total energy [hrt]= 0.001713039629\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Writing checkpoint to checkpoint_iter_6.hdf5" + "T00 ERR ... 2024-8-23 5:31:14 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Writing checkpoint to checkpoint_iter_6.hdf5" ] }, { @@ -6384,27 +6393,27 @@ "text": [ "\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=2.792139747e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807227\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Region:polarregion 1 is converged deltaE=1.394087916e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:16 --Total Energy all regions -39.72070933\r\n", - "T00 ERR ... 2024-8-16 5:16:16 --Inter Region SCF Iteration 7 of 50\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Region:polarregion 1 is converged deltaE=1.394087917e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:14 --Total Energy all regions -39.72070933\r\n", + "T00 ERR ... 2024-8-23 5:31:14 --Inter Region SCF Iteration 7 of 50\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:14 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -6414,10 +6423,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:16:16 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:16 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-16 5:16:16 1350 External sites\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:31:14 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:14 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-23 5:31:14 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0089 +0.0010 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0028 -0.0001\r\n", @@ -6477,12 +6486,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:16:16 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:31:14 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:31:14 Calculating atom density for C" ] }, { @@ -6490,7 +6499,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:17 Calculating atom density for H" + "T00 ERR ... 2024-8-23 5:31:14 Calculating atom density for H" ] }, { @@ -6498,10 +6507,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:17 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:31:15 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:17 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:31:15 Iteration 1 of 100" ] }, { @@ -6509,11 +6518,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:17 Total Energy -40.1456786595\r\n", - "T00 ERR ... 2024-8-16 5:16:17 DIIs error 0.219656579317\r\n", - "T00 ERR ... 2024-8-16 5:16:17 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.1456786595\r\n", + "T00 ERR ... 2024-8-23 5:31:15 DIIs error 0.219656579317\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:17 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:31:15 Iteration 2 of 100" ] }, { @@ -6521,11 +6530,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:17 Total Energy -40.1815970641\r\n", - "T00 ERR ... 2024-8-16 5:16:17 DIIs error 0.128764124506\r\n", - "T00 ERR ... 2024-8-16 5:16:17 Delta Etot -0.0359184046258\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.1815970641\r\n", + "T00 ERR ... 2024-8-23 5:31:15 DIIs error 0.128764124506\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Delta Etot -0.0359184046258\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:17 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:31:15 Iteration 3 of 100" ] }, { @@ -6533,11 +6542,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.1980712894\r\n", - "T00 ERR ... 2024-8-16 5:16:18 DIIs error 0.079338060238\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Delta Etot -0.0164742252933\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.1980712894\r\n", + "T00 ERR ... 2024-8-23 5:31:15 DIIs error 0.079338060238\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Delta Etot -0.0164742252934\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:18 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:31:15 Iteration 4 of 100" ] }, { @@ -6545,11 +6554,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.2287320064\r\n", - "T00 ERR ... 2024-8-16 5:16:18 DIIs error 0.0296189713791\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Delta Etot -0.0306607169967\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.2287320064\r\n", + "T00 ERR ... 2024-8-23 5:31:15 DIIs error 0.0296189713791\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Delta Etot -0.0306607169966\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:18 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:31:15 Iteration 5 of 100" ] }, { @@ -6557,11 +6566,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.2286241232\r\n", - "T00 ERR ... 2024-8-16 5:16:18 DIIs error 0.0311990138352\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Delta Etot 0.00010788317428\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.2286241232\r\n", + "T00 ERR ... 2024-8-23 5:31:15 DIIs error 0.0311990138352\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Delta Etot 0.000107883174316\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:18 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:31:15 Iteration 6 of 100" ] }, { @@ -6569,11 +6578,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.2309754546\r\n", - "T00 ERR ... 2024-8-16 5:16:18 DIIs error 0.000318952654883\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Delta Etot -0.00235133140111\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.2309754546\r\n", + "T00 ERR ... 2024-8-23 5:31:15 DIIs error 0.000318952654921\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Delta Etot -0.00235133140119\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:18 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:31:15 Iteration 7 of 100" ] }, { @@ -6581,11 +6590,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.2309757095\r\n", - "T00 ERR ... 2024-8-16 5:16:18 DIIs error 2.04390221132e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Delta Etot -2.54900712093e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.2309757095\r\n", + "T00 ERR ... 2024-8-23 5:31:15 DIIs error 2.0439022118e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Delta Etot -2.54900683672e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:18 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:31:15 Iteration 8 of 100" ] }, { @@ -6593,11 +6602,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.2309757098\r\n", - "T00 ERR ... 2024-8-16 5:16:18 DIIs error 1.08213101551e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Delta Etot -2.43289832724e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.2309757098\r\n", + "T00 ERR ... 2024-8-23 5:31:15 DIIs error 1.08213101662e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Delta Etot -2.43304043579e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:18 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:31:15 Iteration 9 of 100" ] }, { @@ -6605,11 +6614,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.2309757102\r\n", - "T00 ERR ... 2024-8-16 5:16:18 DIIs error 3.48776075377e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Delta Etot -3.89427157188e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.2309757102\r\n", + "T00 ERR ... 2024-8-23 5:31:15 DIIs error 3.48776077932e-06\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Delta Etot -3.89377419197e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:18 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:31:15 Iteration 10 of 100" ] }, { @@ -6617,11 +6626,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.2309757102\r\n", - "T00 ERR ... 2024-8-16 5:16:18 DIIs error 9.0874671769e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Delta Etot -4.49347226095e-11\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.2309757102\r\n", + "T00 ERR ... 2024-8-23 5:31:15 DIIs error 9.08746726624e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Delta Etot -4.49702497463e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:18 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:31:15 Iteration 11 of 100" ] }, { @@ -6629,13 +6638,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.2309757102\r\n", - "T00 ERR ... 2024-8-16 5:16:18 DIIs error 1.36400366569e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Delta Etot -3.01270119962e-12\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Total Energy has converged to -3.0127012e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36400367e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Final Single Point Energy -40.2309757102 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Final Local Exc contribution -5.18429667271 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Final Non Local Ex contribution -1.63926630408 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.2309757102\r\n", + "T00 ERR ... 2024-8-23 5:31:15 DIIs error 1.36399356739e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Delta Etot -2.98427949019e-12\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Total Energy has converged to -2.98427949e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36399357e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Final Single Point Energy -40.2309757102 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Final Local Exc contribution -5.18429667271 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Final Non Local Ex contribution -1.63926630408 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479503288\r\n", @@ -6655,17 +6664,17 @@ "T00 ERR ... 14 0 +1.0904089753\r\n", "T00 ERR ... 15 0 +1.0921192259\r\n", "T00 ERR ... 16 0 +1.7121060048\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.019166430632\r\n", "\t\t dy=0.0353304094202\r\n", "\t\t dz=-0.014266790291\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:16:18 DFT calculation took 1.814091305 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:18 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:18 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:18 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:15 DFT calculation took 1.833081168 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:15 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:15 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:15 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-16 5:16:18 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:15 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -6680,21 +6689,18 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-16 5:16:18 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-23 5:31:15 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:15 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:18 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:18 Calculated Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-8-23 5:31:15 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Loaded Auxbasis Set aux-def2-svp" ] }, { @@ -6702,18 +6708,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-16 5:16:18 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-23 5:31:15 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-23 5:31:15 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:15 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:15 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -6721,6 +6719,10 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-23 5:31:16 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215513 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -6740,8 +6742,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-16 5:16:18 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:16 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-23 5:31:16 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550600 DQP = -10.550785 \r\n", "T00 ERR ... Level = 1 PQP = -0.824114 DQP = -0.824558 \r\n", @@ -6760,25 +6762,32 @@ "T00 ERR ... Level = 14 PQP = +1.185697 DQP = +1.191519 \r\n", "T00 ERR ... Level = 15 PQP = +1.187298 DQP = +1.289809 \r\n", "T00 ERR ... Level = 16 PQP = +1.933787 DQP = +1.947618 \r\n", - "T00 ERR ... 2024-8-16 5:16:18 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:18 GW calculation took 0.133649061 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:18 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:18 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:18 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:18 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:18 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:18 2 50 \t 8.60e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:18 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:18-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:18- Davidson ran for 0.00753531secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:18-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-23 5:31:16 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:16 GW calculation took 0.14046617 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:16 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:16 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:16 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:16 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:16 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:16 2 50 \t 8.60e-04 \t 10.00% converged" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:16 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:16-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:16- Davidson ran for 0.009871661secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:16-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", - "T00 ERR ... T = 1 Omega = +11.590948138085 eV lamdba = +106.98 nm = +22.7914 = -11.2005\r\n", + "T00 ERR ... T = 1 Omega = +11.590948138084 eV lamdba = +106.98 nm = +22.7914 = -11.2005\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 2 Omega = +11.768297558566 eV lamdba = +105.37 nm = +22.9504 = -11.1822\r\n", "T00 ERR ... \r\n", @@ -6800,72 +6809,65 @@ "T00 ERR ... T = 10 Omega = +14.374359431945 eV lamdba = +86.26 nm = +22.8657 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:18 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:18 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:18 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:18 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:18 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:18 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:18 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:18 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:18-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:18- Davidson ran for 0.009527732secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:18-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-23 5:31:16 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:16 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:16 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:16 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:16 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:16 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:16 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:16 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:16-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:16- Davidson ran for 0.008441877secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:16-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838742603869 eV lamdba = +89.60 nm = +21.2209 = +0.9779 = -8.3600\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5300 dy = +0.4100 dz = -0.3395 |d|^2 = +0.5642 f = +0.1913\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.900151419310 eV lamdba = +89.21 nm = +21.2940 = +1.0291 = -8.4230\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1910 dy = +0.6256 dz = +0.4733 |d|^2 = +0.6519 f = +0.2220\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1910 dy = -0.6256 dz = -0.4733 |d|^2 = +0.6519 f = +0.2220\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +13.966090966324 eV lamdba = +88.79 nm = +21.3572 = +1.1855 = -8.5766\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3180 dz = -0.6421 |d|^2 = +0.9008 f = +0.3082\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3180 dz = +0.6421 |d|^2 = +0.9008 f = +0.3082\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551305432774 eV lamdba = +85.22 nm = +22.7166 = +0.3384 = -8.5037\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1701 dy = -0.0698 dz = +0.0436 |d|^2 = +0.0357 f = +0.0127\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 76.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 5 Omega = +14.601181237015 eV lamdba = +84.92 nm = +22.7825 = +0.3228 = -8.5041\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0462 dy = +0.1289 dz = +0.2153 |d|^2 = +0.0651 f = +0.0233\r\n", + "T00 ERR ... S = 5 Omega = +14.601181237014 eV lamdba = +84.92 nm = +22.7825 = +0.3228 = -8.5041\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0462 dy = -0.1289 dz = -0.2153 |d|^2 = +0.0651 f = +0.0233\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 60.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 6 Omega = +14.637336086247 eV lamdba = +84.71 nm = +22.8479 = +0.2778 = -8.4884\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1204 dy = -0.0272 dz = +0.0826 |d|^2 = +0.0221 f = +0.0079\r\n", + "T00 ERR ... S = 6 Omega = +14.637336086246 eV lamdba = +84.71 nm = +22.8479 = +0.2778 = -8.4884\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1204 dy = +0.0272 dz = -0.0826 |d|^2 = +0.0221 f = +0.0079\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 55.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.990679940380 eV lamdba = +82.72 nm = +22.8543 = +0.7066 = -8.5702\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0541 dy = -0.0875 dz = -0.0599 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.014630558861 eV lamdba = +82.59 nm = +22.9065 = +0.6672 = -8.5591\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0184 dy = +0.0440 dz = -0.0307 |d|^2 = +0.0032 f = +0.0012\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0184 dy = -0.0440 dz = +0.0307 |d|^2 = +0.0032 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.999045045050 eV lamdba = +77.50 nm = +23.1685 = +2.1889 = -9.3583\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8950 dy = -0.8747 dz = +0.5864 |d|^2 = +1.9100 f = +0.7487\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8950 dy = +0.8747 dz = -0.5864 |d|^2 = +1.9100 f = +0.7487\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 60.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 10 Omega = +16.031795871956 eV lamdba = +77.35 nm = +23.2251 = +2.2796 = -9.4728\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4390 dy = -1.0806 dz = -0.8282 |d|^2 = +2.0464 f = +0.8038\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:18 BSE calculation took 0.019720013 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:18 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-23 5:31:16 BSE calculation took 0.020997376 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:16 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:18 Evaluating interaction between polarregion 1 and qmregion 0" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -6874,9 +6876,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:16:19 CG: #iterations: 3, estimated error: 2.04896588898e-05" + "T00 ERR ... 2024-8-23 5:31:16 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Starting Solving for classical polarization with 1380 degrees of freedom." ] }, { @@ -6884,11 +6885,12 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... 2024-8-23 5:31:16 CG: #iterations: 3, estimated error: 2.04896588895e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008093249469\r\n", "T00 ERR ... Total energy [hrt]= 0.001719590401\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Writing checkpoint to checkpoint_iter_7.hdf5" + "T00 ERR ... 2024-8-23 5:31:16 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Writing checkpoint to checkpoint_iter_7.hdf5" ] }, { @@ -6896,28 +6898,35 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.107559464e-05 RMS Dmat=0.0006341409491 MaxDmat=0.003653548681\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Region:polarregion 1 is converged deltaE=6.550771842e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:19 --Total Energy all regions -39.72069171\r\n", - "T00 ERR ... 2024-8-16 5:16:19 --Inter Region SCF Iteration 8 of 50\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.107559463e-05 RMS Dmat=0.000634140949 MaxDmat=0.003653548681\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Region:polarregion 1 is converged deltaE=6.550771842e-06\r\n", + "T00 ERR ... 2024-8-23 5:31:16 --Total Energy all regions -39.72069171\r\n", + "T00 ERR ... 2024-8-23 5:31:16 --Inter Region SCF Iteration 8 of 50\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:16 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Loaded DFT Basis Set 3-21G with 17 functions" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -6927,10 +6936,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:16:19 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:19 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-16 5:16:19 1350 External sites\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:31:16 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:16 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-23 5:31:16 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0089 +0.0011 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0028 -0.0001\r\n", @@ -6990,12 +6999,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:16:19 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:31:16 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -7003,7 +7010,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Calculating atom density for H" + "T00 ERR ... 2024-8-23 5:31:16 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:31:16 Calculating atom density for C" ] }, { @@ -7011,10 +7019,18 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:20 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:31:17 Calculating atom density for H" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:17 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:20 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:31:17 Iteration 1 of 100" ] }, { @@ -7022,11 +7038,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.1456674358\r\n", - "T00 ERR ... 2024-8-16 5:16:20 DIIs error 0.219656572574\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:31:17 Total Energy -40.1456674358\r\n", + "T00 ERR ... 2024-8-23 5:31:17 DIIs error 0.219656572574\r\n", + "T00 ERR ... 2024-8-23 5:31:17 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:20 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:31:17 Iteration 2 of 100" ] }, { @@ -7034,11 +7050,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.1815858382\r\n", - "T00 ERR ... 2024-8-16 5:16:20 DIIs error 0.128764125572\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Delta Etot -0.0359184023832\r\n", + "T00 ERR ... 2024-8-23 5:31:17 Total Energy -40.1815858382\r\n", + "T00 ERR ... 2024-8-23 5:31:17 DIIs error 0.128764125572\r\n", + "T00 ERR ... 2024-8-23 5:31:17 Delta Etot -0.0359184023833\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:20 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:31:17 Iteration 3 of 100" ] }, { @@ -7046,11 +7062,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.1980600637\r\n", - "T00 ERR ... 2024-8-16 5:16:20 DIIs error 0.0793380619141\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Delta Etot -0.0164742254361\r\n", + "T00 ERR ... 2024-8-23 5:31:17 Total Energy -40.1980600637\r\n", + "T00 ERR ... 2024-8-23 5:31:17 DIIs error 0.0793380619141\r\n", + "T00 ERR ... 2024-8-23 5:31:17 Delta Etot -0.0164742254361\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:20 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:31:17 Iteration 4 of 100" ] }, { @@ -7058,11 +7074,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.2287207798\r\n", - "T00 ERR ... 2024-8-16 5:16:20 DIIs error 0.0296187555716\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Delta Etot -0.0306607161757\r\n", + "T00 ERR ... 2024-8-23 5:31:17 Total Energy -40.2287207798\r\n", + "T00 ERR ... 2024-8-23 5:31:17 DIIs error 0.0296187555716\r\n", + "T00 ERR ... 2024-8-23 5:31:17 Delta Etot -0.0306607161758\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:20 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:31:17 Iteration 5 of 100" ] }, { @@ -7070,11 +7086,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.2286128974\r\n", - "T00 ERR ... 2024-8-16 5:16:20 DIIs error 0.0311988005347\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Delta Etot 0.000107882427201\r\n", + "T00 ERR ... 2024-8-23 5:31:17 Total Energy -40.2286128974\r\n", + "T00 ERR ... 2024-8-23 5:31:17 DIIs error 0.0311988005347\r\n", + "T00 ERR ... 2024-8-23 5:31:17 Delta Etot 0.000107882427201\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:20 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:31:17 Iteration 6 of 100" ] }, { @@ -7082,11 +7098,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.2309642283\r\n", - "T00 ERR ... 2024-8-16 5:16:20 DIIs error 0.00031894914\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Delta Etot -0.00235133091565\r\n", + "T00 ERR ... 2024-8-23 5:31:17 Total Energy -40.2309642283\r\n", + "T00 ERR ... 2024-8-23 5:31:17 DIIs error 0.000318949140008\r\n", + "T00 ERR ... 2024-8-23 5:31:17 Delta Etot -0.00235133091564\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:20 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:31:17 Iteration 7 of 100" ] }, { @@ -7094,11 +7110,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.2309644832\r\n", - "T00 ERR ... 2024-8-16 5:16:20 DIIs error 2.04339949301e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Delta Etot -2.54897592811e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Total Energy -40.2309644832\r\n", + "T00 ERR ... 2024-8-23 5:31:18 DIIs error 2.04339949378e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Delta Etot -2.54897621232e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:20 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:31:18 Iteration 8 of 100" ] }, { @@ -7106,11 +7122,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.2309644835\r\n", - "T00 ERR ... 2024-8-16 5:16:20 DIIs error 1.08208146562e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Delta Etot -2.43062459049e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Total Energy -40.2309644835\r\n", + "T00 ERR ... 2024-8-23 5:31:18 DIIs error 1.08208146631e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Delta Etot -2.43034037339e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:20 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:31:18 Iteration 9 of 100" ] }, { @@ -7118,11 +7134,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.2309644838\r\n", - "T00 ERR ... 2024-8-16 5:16:20 DIIs error 3.4944197783e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:20 Delta Etot -3.89036358683e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Total Energy -40.2309644838\r\n", + "T00 ERR ... 2024-8-23 5:31:18 DIIs error 3.49441976698e-06\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Delta Etot -3.88993726119e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:20 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:31:18 Iteration 10 of 100" ] }, { @@ -7130,11 +7146,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Total Energy -40.2309644839\r\n", - "T00 ERR ... 2024-8-16 5:16:21 DIIs error 9.091331983e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Delta Etot -4.51905179943e-11\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Total Energy -40.2309644839\r\n", + "T00 ERR ... 2024-8-23 5:31:18 DIIs error 9.09133237221e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Delta Etot -4.52260451311e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:21 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:31:18 Iteration 11 of 100" ] }, { @@ -7142,13 +7158,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Total Energy -40.2309644839\r\n", - "T00 ERR ... 2024-8-16 5:16:21 DIIs error 1.3633596601e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Delta Etot -3.01980662698e-12\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Total Energy has converged to -3.01980663e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36335966e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Final Single Point Energy -40.2309644839 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Final Local Exc contribution -5.18429664439 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Final Non Local Ex contribution -1.63926629433 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Total Energy -40.2309644839\r\n", + "T00 ERR ... 2024-8-23 5:31:18 DIIs error 1.36336727745e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Delta Etot -3.04822833641e-12\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Total Energy has converged to -3.04822834e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36336728e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Final Single Point Energy -40.2309644839 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Final Local Exc contribution -5.18429664439 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Final Non Local Ex contribution -1.63926629433 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479491943\r\n", @@ -7168,17 +7184,24 @@ "T00 ERR ... 14 0 +1.0904185659\r\n", "T00 ERR ... 15 0 +1.0921194594\r\n", "T00 ERR ... 16 0 +1.7121072410\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0192977061247\r\n", "\t\t dy=0.0353471737007\r\n", "\t\t dz=-0.0142862509553\r\n", - "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:16:21 DFT calculation took 1.822618336 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:21 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:21 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:21 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... Writing result to temp.orb" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:18 DFT calculation took 1.836463907 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:18 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:18 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:18 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-16 5:16:21 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:18 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -7193,29 +7216,22 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-16 5:16:21 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-23 5:31:18 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:18 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:21 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:21 Calculated Mmn_beta (3-center-repulsion x orbitals) " - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:31:18 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:18 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:18 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -7223,10 +7239,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-16 5:16:21 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-23 5:31:18 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-23 5:31:18 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -7253,8 +7269,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-16 5:16:21 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:18 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-23 5:31:18 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550599 DQP = -10.550784 \r\n", "T00 ERR ... Level = 1 PQP = -0.824113 DQP = -0.824557 \r\n", @@ -7273,27 +7289,27 @@ "T00 ERR ... Level = 14 PQP = +1.185714 DQP = +1.191516 \r\n", "T00 ERR ... Level = 15 PQP = +1.187298 DQP = +1.289807 \r\n", "T00 ERR ... Level = 16 PQP = +1.933788 DQP = +1.947619 \r\n", - "T00 ERR ... 2024-8-16 5:16:21 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:21 GW calculation took 0.133140232 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:21 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:21 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:21 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:21 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:21 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:21 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:21 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:21-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:21- Davidson ran for 0.007385421secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:21-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-23 5:31:18 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:18 GW calculation took 0.137555687 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:18 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:18 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:18 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:18 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:18 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:18 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:18 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:18-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:18- Davidson ran for 0.007296817secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:18-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", - "T00 ERR ... T = 1 Omega = +11.590627550521 eV lamdba = +106.98 nm = +22.7905 = -11.2000\r\n", + "T00 ERR ... T = 1 Omega = +11.590627550520 eV lamdba = +106.98 nm = +22.7905 = -11.2000\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 2 Omega = +11.768399831501 eV lamdba = +105.37 nm = +22.9506 = -11.1822\r\n", + "T00 ERR ... T = 2 Omega = +11.768399831500 eV lamdba = +105.37 nm = +22.9506 = -11.1822\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 3 Omega = +11.826923914522 eV lamdba = +104.85 nm = +22.4823 = -10.6554\r\n", "T00 ERR ... \r\n", @@ -7305,55 +7321,55 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 7 Omega = +13.943140574725 eV lamdba = +88.93 nm = +22.3951 = -8.4520\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +14.129689426818 eV lamdba = +87.76 nm = +22.7314 = -8.6017\r\n", + "T00 ERR ... T = 8 Omega = +14.129689426817 eV lamdba = +87.76 nm = +22.7314 = -8.6017\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 72.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 9 Omega = +14.226327654070 eV lamdba = +87.16 nm = +22.8418 = -8.6155\r\n", + "T00 ERR ... T = 9 Omega = +14.226327654069 eV lamdba = +87.16 nm = +22.8418 = -8.6155\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 10 Omega = +14.374586671073 eV lamdba = +86.26 nm = +22.8659 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:21 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:21 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:21 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:21 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:21 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:21 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:21 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:21 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:21-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:21- Davidson ran for 0.008114542secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:21-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-23 5:31:18 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:18 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:18 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:18 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:18 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:18 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:18 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:18 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:18-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:18- Davidson ran for 0.008072604secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:18-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838611776691 eV lamdba = +89.60 nm = +21.2209 = +0.9777 = -8.3599\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5301 dy = -0.4093 dz = +0.3396 |d|^2 = +0.5639 f = +0.1912\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.899998164264 eV lamdba = +89.21 nm = +21.2940 = +1.0288 = -8.4228\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1901 dy = +0.6257 dz = +0.4731 |d|^2 = +0.6515 f = +0.2219\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1901 dy = -0.6257 dz = -0.4731 |d|^2 = +0.6515 f = +0.2219\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +13.966194038942 eV lamdba = +88.79 nm = +21.3573 = +1.1858 = -8.5769\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3187 dz = -0.6421 |d|^2 = +0.9012 f = +0.3084\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3187 dz = +0.6421 |d|^2 = +0.9012 f = +0.3084\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 4 Omega = +14.551205121971 eV lamdba = +85.22 nm = +22.7164 = +0.3386 = -8.5038\r\n", + "T00 ERR ... S = 4 Omega = +14.551205121970 eV lamdba = +85.22 nm = +22.7164 = +0.3386 = -8.5038\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1703 dy = +0.0701 dz = -0.0440 |d|^2 = +0.0359 f = +0.0128\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601169987715 eV lamdba = +84.92 nm = +22.7823 = +0.3231 = -8.5042\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0460 dy = +0.1293 dz = +0.2158 |d|^2 = +0.0654 f = +0.0234\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0460 dy = -0.1293 dz = -0.2158 |d|^2 = +0.0654 f = +0.0234\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 60.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 6 Omega = +14.637446478204 eV lamdba = +84.71 nm = +22.8480 = +0.2778 = -8.4884\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1206 dy = -0.0277 dz = +0.0823 |d|^2 = +0.0221 f = +0.0079\r\n", + "T00 ERR ... S = 6 Omega = +14.637446478203 eV lamdba = +84.71 nm = +22.8480 = +0.2778 = -8.4884\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1206 dy = +0.0277 dz = -0.0823 |d|^2 = +0.0221 f = +0.0079\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 7 Omega = +14.990749664800 eV lamdba = +82.72 nm = +22.8543 = +0.7066 = -8.5701\r\n", + "T00 ERR ... S = 7 Omega = +14.990749664799 eV lamdba = +82.72 nm = +22.8543 = +0.7066 = -8.5701\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0540 dy = -0.0877 dz = -0.0596 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.014741423125 eV lamdba = +82.59 nm = +22.9067 = +0.6671 = -8.5591\r\n", @@ -7367,11 +7383,12 @@ "T00 ERR ... S = 10 Omega = +16.031813694298 eV lamdba = +77.35 nm = +23.2251 = +2.2797 = -9.4730\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4406 dy = +1.0815 dz = +0.8264 |d|^2 = +2.0466 f = +0.8038\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:21 BSE calculation took 0.018114716 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:21 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-23 5:31:18 BSE calculation took 0.017755499 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:18 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Evaluating interaction between polarregion 1 and qmregion 0" + "T00 ERR ... 2024-8-23 5:31:18 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... Next State is: s1" ] }, { @@ -7379,7 +7396,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Next State is: s1" + "T00 ERR ... 2024-8-23 5:31:18 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:31:18 CG: #iterations: 2, estimated error: 2.73665623687e-05\r\n", + "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", + "T00 ERR ... Total polar energy [hrt]= 0.0008124374894\r\n", + "T00 ERR ... Total energy [hrt]= 0.001722702944\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Writing checkpoint to checkpoint_iter_8.hdf5" ] }, { @@ -7387,14 +7411,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:16:21 CG: #iterations: 2, estimated error: 2.73665623675e-05\r\n", - "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", - "T00 ERR ... Total polar energy [hrt]= 0.0008124374894\r\n", - "T00 ERR ... Total energy [hrt]= 0.001722702944\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Writing checkpoint to checkpoint_iter_8.hdf5" + "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.418497961e-06 RMS Dmat=0.000301043846 MaxDmat=0.001733243491\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Region:polarregion 1 is converged deltaE=3.112542539e-06" ] }, { @@ -7402,28 +7420,26 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.418497996e-06 RMS Dmat=0.000301043846 MaxDmat=0.00173324349\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Region:polarregion 1 is converged deltaE=3.112542538e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:21 --Total Energy all regions -39.72068217\r\n", - "T00 ERR ... 2024-8-16 5:16:21 --Inter Region SCF Iteration 9 of 50\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:18 --Total Energy all regions -39.72068217\r\n", + "T00 ERR ... 2024-8-23 5:31:18 --Inter Region SCF Iteration 9 of 50\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:18 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -7433,10 +7449,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:16:21 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:21 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-16 5:16:21 1350 External sites\r\n", + "T00 ERR ... 2024-8-23 5:31:18 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:31:18 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:18 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-23 5:31:18 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001\r\n", @@ -7496,12 +7512,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:16:21 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:31:19 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:19 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-23 5:31:19 Using hybrid functional with alpha=0.25" ] }, { @@ -7509,7 +7522,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:22 Calculating atom density for H" + "T00 ERR ... 2024-8-23 5:31:19 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-23 5:31:19 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:31:19 Calculating atom density for C" ] }, { @@ -7517,10 +7532,18 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:22 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:31:19 Calculating atom density for H" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:19 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:22 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:31:19 Iteration 1 of 100" ] }, { @@ -7528,11 +7551,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:22 Total Energy -40.145662034\r\n", - "T00 ERR ... 2024-8-16 5:16:22 DIIs error 0.219656569436\r\n", - "T00 ERR ... 2024-8-16 5:16:22 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:31:19 Total Energy -40.145662034\r\n", + "T00 ERR ... 2024-8-23 5:31:19 DIIs error 0.219656569436\r\n", + "T00 ERR ... 2024-8-23 5:31:19 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:22 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:31:19 Iteration 2 of 100" ] }, { @@ -7540,11 +7563,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:22 Total Energy -40.1815804354\r\n", - "T00 ERR ... 2024-8-16 5:16:22 DIIs error 0.128764126108\r\n", - "T00 ERR ... 2024-8-16 5:16:22 Delta Etot -0.035918401391\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.1815804354\r\n", + "T00 ERR ... 2024-8-23 5:31:20 DIIs error 0.128764126108\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Delta Etot -0.035918401391\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:22 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:31:20 Iteration 3 of 100" ] }, { @@ -7552,11 +7575,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:22 Total Energy -40.1980546609\r\n", - "T00 ERR ... 2024-8-16 5:16:22 DIIs error 0.0793380627148\r\n", - "T00 ERR ... 2024-8-16 5:16:22 Delta Etot -0.0164742255418\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.1980546609\r\n", + "T00 ERR ... 2024-8-23 5:31:20 DIIs error 0.0793380627148\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Delta Etot -0.0164742255419\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:22 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:31:20 Iteration 4 of 100" ] }, { @@ -7564,11 +7587,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:22 Total Energy -40.2287153768\r\n", - "T00 ERR ... 2024-8-16 5:16:22 DIIs error 0.0296186506909\r\n", - "T00 ERR ... 2024-8-16 5:16:22 Delta Etot -0.0306607158465\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.2287153768\r\n", + "T00 ERR ... 2024-8-23 5:31:20 DIIs error 0.0296186506909\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Delta Etot -0.0306607158465\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:22 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:31:20 Iteration 5 of 100" ] }, { @@ -7576,11 +7599,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Total Energy -40.2286074947\r\n", - "T00 ERR ... 2024-8-16 5:16:23 DIIs error 0.0311986969051\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Delta Etot 0.000107882067432\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.2286074947\r\n", + "T00 ERR ... 2024-8-23 5:31:20 DIIs error 0.0311986969051\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Delta Etot 0.000107882067432\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:23 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:31:20 Iteration 6 of 100" ] }, { @@ -7588,11 +7611,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Total Energy -40.2309588254\r\n", - "T00 ERR ... 2024-8-16 5:16:23 DIIs error 0.00031894744455\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Delta Etot -0.00235133068777\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.2309588254\r\n", + "T00 ERR ... 2024-8-23 5:31:20 DIIs error 0.000318947444416\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Delta Etot -0.00235133068771\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:23 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:31:20 Iteration 7 of 100" ] }, { @@ -7600,11 +7623,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Total Energy -40.2309590803\r\n", - "T00 ERR ... 2024-8-16 5:16:23 DIIs error 2.043158947e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Delta Etot -2.54895873297e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.2309590803\r\n", + "T00 ERR ... 2024-8-23 5:31:20 DIIs error 2.04315894637e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Delta Etot -2.54895901719e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:23 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:31:20 Iteration 8 of 100" ] }, { @@ -7612,11 +7635,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Total Energy -40.2309590805\r\n", - "T00 ERR ... 2024-8-16 5:16:23 DIIs error 1.0820576989e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Delta Etot -2.4311219704e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.2309590805\r\n", + "T00 ERR ... 2024-8-23 5:31:20 DIIs error 1.08205769965e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Delta Etot -2.43090880758e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:23 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:31:20 Iteration 9 of 100" ] }, { @@ -7624,11 +7647,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Total Energy -40.2309590809\r\n", - "T00 ERR ... 2024-8-16 5:16:23 DIIs error 3.4975992682e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Delta Etot -3.88880039282e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.2309590809\r\n", + "T00 ERR ... 2024-8-23 5:31:20 DIIs error 3.49759925953e-06\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Delta Etot -3.88915566418e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:23 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:31:20 Iteration 10 of 100" ] }, { @@ -7636,11 +7659,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Total Energy -40.2309590809\r\n", - "T00 ERR ... 2024-8-16 5:16:23 DIIs error 9.09315441677e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Delta Etot -4.52473614132e-11\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.2309590809\r\n", + "T00 ERR ... 2024-8-23 5:31:20 DIIs error 9.09315479286e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Delta Etot -4.52118342764e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:23 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:31:20 Iteration 11 of 100" ] }, { @@ -7648,13 +7671,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Total Energy -40.230959081\r\n", - "T00 ERR ... 2024-8-16 5:16:23 DIIs error 1.36305692459e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Delta Etot -2.99849034491e-12\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Total Energy has converged to -2.99849034e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36305692e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Final Single Point Energy -40.230959081 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Final Local Exc contribution -5.18429663115 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Final Non Local Ex contribution -1.63926628975 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.230959081\r\n", + "T00 ERR ... 2024-8-23 5:31:20 DIIs error 1.36307442834e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Delta Etot -3.01980662698e-12\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Total Energy has converged to -3.01980663e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36307443e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Final Single Point Energy -40.230959081 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Final Local Exc contribution -5.18429663115 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Final Non Local Ex contribution -1.63926628975 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479486478\r\n", @@ -7674,17 +7697,17 @@ "T00 ERR ... 14 0 +1.0904231683\r\n", "T00 ERR ... 15 0 +1.0921195357\r\n", "T00 ERR ... 16 0 +1.7121078357\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0193606710084\r\n", "\t\t dy=0.0353547140009\r\n", - "\t\t dz=-0.0142953891774\r\n", + "\t\t dz=-0.0142953891773\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:16:23 DFT calculation took 1.819003145 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:23 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:23 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:23 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:20 DFT calculation took 1.835263728 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:20 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:20 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:20 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-16 5:16:23 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:20 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -7699,22 +7722,29 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-16 5:16:23 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-23 5:31:20 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:20 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:23 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:23 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:23 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:31:20 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:20 Calculated Mmn_beta (3-center-repulsion x orbitals) " + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -7722,10 +7752,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-16 5:16:23 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-23 5:31:20 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-23 5:31:20 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -7752,8 +7782,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-16 5:16:23 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:20 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-23 5:31:20 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550598 DQP = -10.550784 \r\n", "T00 ERR ... Level = 1 PQP = -0.824112 DQP = -0.824557 \r\n", @@ -7772,23 +7802,23 @@ "T00 ERR ... Level = 14 PQP = +1.185716 DQP = +1.191519 \r\n", "T00 ERR ... Level = 15 PQP = +1.187304 DQP = +1.289811 \r\n", "T00 ERR ... Level = 16 PQP = +1.933788 DQP = +1.947619 \r\n", - "T00 ERR ... 2024-8-16 5:16:23 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:23 GW calculation took 0.130953422 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:23 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:23 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:23 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:23 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:23 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:23 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:23 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:23-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:23- Davidson ran for 0.007370123secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:23-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-23 5:31:20 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:20 GW calculation took 0.13800425 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:20 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:20 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:20 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:20 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:20 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:20 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:20 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:20-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:20- Davidson ran for 0.007264387secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:20-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.590450210928 eV lamdba = +106.98 nm = +22.7900 = -11.1996\r\n", "T00 ERR ... \r\n", @@ -7812,32 +7842,32 @@ "T00 ERR ... T = 10 Omega = +14.374676546668 eV lamdba = +86.26 nm = +22.8660 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:23 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:23 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:23 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:23 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:23 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:23 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:23 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:23 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:23-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:23- Davidson ran for 0.008136023secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:23-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-23 5:31:20 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:20 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:20 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:20 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:20 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:20 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:20 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:20 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:20-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:20- Davidson ran for 0.008144158secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:20-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838549782372 eV lamdba = +89.60 nm = +21.2209 = +0.9776 = -8.3599\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5302 dy = +0.4089 dz = -0.3397 |d|^2 = +0.5638 f = +0.1911\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 2 Omega = +13.899924493519 eV lamdba = +89.21 nm = +21.2939 = +1.0287 = -8.4227\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1896 dy = -0.6257 dz = -0.4731 |d|^2 = +0.6513 f = +0.2218\r\n", + "T00 ERR ... S = 2 Omega = +13.899924493520 eV lamdba = +89.21 nm = +21.2939 = +1.0287 = -8.4227\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1896 dy = +0.6257 dz = +0.4731 |d|^2 = +0.6513 f = +0.2218\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +13.966211980021 eV lamdba = +88.79 nm = +21.3573 = +1.1860 = -8.5770\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3190 dz = +0.6421 |d|^2 = +0.9014 f = +0.3084\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3190 dz = -0.6421 |d|^2 = +0.9014 f = +0.3084\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551152045788 eV lamdba = +85.22 nm = +22.7162 = +0.3387 = -8.5038\r\n", @@ -7866,11 +7896,18 @@ "T00 ERR ... S = 10 Omega = +16.031811994955 eV lamdba = +77.35 nm = +23.2251 = +2.2797 = -9.4730\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4409 dy = +1.0818 dz = +0.8258 |d|^2 = +2.0466 f = +0.8039\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:23 BSE calculation took 0.018000133 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:23 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-23 5:31:20 BSE calculation took 0.017968831 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:20 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:23 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:20 Evaluating interaction between polarregion 1 and qmregion 0" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -7879,14 +7916,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:16:24 CG: #iterations: 1, estimated error: 4.81073266964e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:31:21 CG: #iterations: 1, estimated error: 4.81073266921e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008138909845\r\n", "T00 ERR ... Total energy [hrt]= 0.001724156439\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Writing checkpoint to checkpoint_iter_9.hdf5" + "T00 ERR ... 2024-8-23 5:31:21 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Writing checkpoint to checkpoint_iter_9.hdf5" ] }, { @@ -7894,28 +7931,28 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=3.124694246e-06 RMS Dmat=0.0001436156627 MaxDmat=0.0008267815801\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Region:polarregion 1 is converged deltaE=1.453495101e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:24 --Total Energy all regions -39.7206776\r\n", - "T00 ERR ... 2024-8-16 5:16:24 --Inter Region SCF Iteration 10 of 50\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=3.124694288e-06 RMS Dmat=0.0001436156627 MaxDmat=0.0008267815801\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Region:polarregion 1 is converged deltaE=1.453495101e-06\r\n", + "T00 ERR ... 2024-8-23 5:31:21 --Total Energy all regions -39.7206776\r\n", + "T00 ERR ... 2024-8-23 5:31:21 --Inter Region SCF Iteration 10 of 50\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:21 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -7925,10 +7962,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:16:24 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:24 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-16 5:16:24 1350 External sites\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:31:21 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:21 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-23 5:31:21 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001\r\n", @@ -7988,9 +8025,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-8-23 5:31:21 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:31:21 Calculating atom density for C" ] }, { @@ -7998,9 +8038,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:31:22 Calculating atom density for H" ] }, { @@ -8008,18 +8046,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:24 Calculating atom density for H" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:25 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:31:22 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:25 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:31:22 Iteration 1 of 100" ] }, { @@ -8027,11 +8057,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.1456604338\r\n", - "T00 ERR ... 2024-8-16 5:16:25 DIIs error 0.219656568785\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:31:22 Total Energy -40.1456604338\r\n", + "T00 ERR ... 2024-8-23 5:31:22 DIIs error 0.219656568785\r\n", + "T00 ERR ... 2024-8-23 5:31:22 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:25 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:31:22 Iteration 2 of 100" ] }, { @@ -8039,11 +8069,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.1815788354\r\n", - "T00 ERR ... 2024-8-16 5:16:25 DIIs error 0.128764126716\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Delta Etot -0.035918401647\r\n", + "T00 ERR ... 2024-8-23 5:31:22 Total Energy -40.1815788354\r\n", + "T00 ERR ... 2024-8-23 5:31:22 DIIs error 0.128764126716\r\n", + "T00 ERR ... 2024-8-23 5:31:22 Delta Etot -0.035918401647\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:25 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:31:22 Iteration 3 of 100" ] }, { @@ -8051,11 +8081,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.1980530614\r\n", - "T00 ERR ... 2024-8-16 5:16:25 DIIs error 0.0793380631784\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Delta Etot -0.0164742259409\r\n", + "T00 ERR ... 2024-8-23 5:31:22 Total Energy -40.1980530614\r\n", + "T00 ERR ... 2024-8-23 5:31:22 DIIs error 0.0793380631784\r\n", + "T00 ERR ... 2024-8-23 5:31:22 Delta Etot -0.016474225941\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:25 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:31:22 Iteration 4 of 100" ] }, { @@ -8063,11 +8093,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.2287137776\r\n", - "T00 ERR ... 2024-8-16 5:16:25 DIIs error 0.0296185989468\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Delta Etot -0.0306607162725\r\n", + "T00 ERR ... 2024-8-23 5:31:22 Total Energy -40.2287137776\r\n", + "T00 ERR ... 2024-8-23 5:31:22 DIIs error 0.0296185989468\r\n", + "T00 ERR ... 2024-8-23 5:31:22 Delta Etot -0.0306607162725\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:25 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:31:22 Iteration 5 of 100" ] }, { @@ -8075,11 +8105,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.2286058958\r\n", - "T00 ERR ... 2024-8-16 5:16:25 DIIs error 0.0311986456688\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Delta Etot 0.000107881870235\r\n", + "T00 ERR ... 2024-8-23 5:31:22 Total Energy -40.2286058958\r\n", + "T00 ERR ... 2024-8-23 5:31:22 DIIs error 0.0311986456688\r\n", + "T00 ERR ... 2024-8-23 5:31:22 Delta Etot 0.000107881870214\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:25 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:31:22 Iteration 6 of 100" ] }, { @@ -8087,11 +8117,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.2309572264\r\n", - "T00 ERR ... 2024-8-16 5:16:25 DIIs error 0.000318946537685\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Delta Etot -0.00235133061727\r\n", + "T00 ERR ... 2024-8-23 5:31:22 Total Energy -40.2309572264\r\n", + "T00 ERR ... 2024-8-23 5:31:22 DIIs error 0.000318946537712\r\n", + "T00 ERR ... 2024-8-23 5:31:22 Delta Etot -0.00235133061724\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:25 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:31:22 Iteration 7 of 100" ] }, { @@ -8099,11 +8129,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.2309574813\r\n", - "T00 ERR ... 2024-8-16 5:16:25 DIIs error 2.04304566864e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Delta Etot -2.54895077489e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:22 Total Energy -40.2309574813\r\n", + "T00 ERR ... 2024-8-23 5:31:22 DIIs error 2.04304566812e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:22 Delta Etot -2.54895105911e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:25 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:31:22 Iteration 8 of 100" ] }, { @@ -8111,11 +8141,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.2309574815\r\n", - "T00 ERR ... 2024-8-16 5:16:25 DIIs error 1.08204648222e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Delta Etot -2.42991404775e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:22 Total Energy -40.2309574815\r\n", + "T00 ERR ... 2024-8-23 5:31:22 DIIs error 1.08204648312e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:22 Delta Etot -2.42941666784e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:25 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:31:22 Iteration 9 of 100" ] }, { @@ -8123,11 +8153,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.2309574819\r\n", - "T00 ERR ... 2024-8-16 5:16:25 DIIs error 3.49909565171e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Delta Etot -3.88929777273e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Total Energy -40.2309574819\r\n", + "T00 ERR ... 2024-8-23 5:31:23 DIIs error 3.49909568455e-06\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Delta Etot -3.88951093555e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:25 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:31:23 Iteration 10 of 100" ] }, { @@ -8135,11 +8165,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.230957482\r\n", - "T00 ERR ... 2024-8-16 5:16:25 DIIs error 9.09400778038e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Delta Etot -4.528288855e-11\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Total Energy -40.230957482\r\n", + "T00 ERR ... 2024-8-23 5:31:23 DIIs error 9.0940079009e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Delta Etot -4.52189397038e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:25 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:31:23 Iteration 11 of 100" ] }, { @@ -8147,13 +8177,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.230957482\r\n", - "T00 ERR ... 2024-8-16 5:16:25 DIIs error 1.36293865193e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Delta Etot -3.06954461848e-12\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Total Energy has converged to -3.06954462e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36293865e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Final Single Point Energy -40.230957482 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Final Local Exc contribution -5.18429662622 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Final Non Local Ex contribution -1.63926628795 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Total Energy -40.230957482\r\n", + "T00 ERR ... 2024-8-23 5:31:23 DIIs error 1.36293586366e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Delta Etot -3.09796632791e-12\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Total Energy has converged to -3.09796633e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36293586e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Final Single Point Energy -40.230957482 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Final Local Exc contribution -5.18429662622 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Final Non Local Ex contribution -1.63926628795 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479484809\r\n", @@ -8173,24 +8203,17 @@ "T00 ERR ... 14 0 +1.0904252837\r\n", "T00 ERR ... 15 0 +1.0921194365\r\n", "T00 ERR ... 16 0 +1.7121080246\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0193908901714\r\n", "\t\t dy=0.0353579235205\r\n", "\t\t dz=-0.0142991897414\r\n", - "T00 ERR ... Writing result to temp.orb" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:25 DFT calculation took 1.823802391 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:25 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:25 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:25 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... Writing result to temp.orb\r\n", + "T00 ERR ... 2024-8-23 5:31:23 DFT calculation took 1.817987915 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:23 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:23 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:23 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-16 5:16:25 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:23 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -8205,22 +8228,21 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-16 5:16:25 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-23 5:31:23 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:23 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:25 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-16 5:16:25 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:25 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:25 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:31:23 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:23 Calculated Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -8228,10 +8250,18 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-16 5:16:26 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-23 5:31:23 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-23 5:31:23 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -8258,8 +8288,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-16 5:16:26 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:23 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-23 5:31:23 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550598 DQP = -10.550784 \r\n", "T00 ERR ... Level = 1 PQP = -0.824112 DQP = -0.824557 \r\n", @@ -8278,23 +8308,23 @@ "T00 ERR ... Level = 14 PQP = +1.185717 DQP = +1.191519 \r\n", "T00 ERR ... Level = 15 PQP = +1.187307 DQP = +1.289811 \r\n", "T00 ERR ... Level = 16 PQP = +1.933788 DQP = +1.947619 \r\n", - "T00 ERR ... 2024-8-16 5:16:26 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:26 GW calculation took 0.134540811 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:26 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:26 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:26 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:26 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:26 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:26 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:26 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:26-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:26- Davidson ran for 0.007421519secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:26-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-23 5:31:23 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:23 GW calculation took 0.14213278 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:23 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:23 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:23 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:23 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:23 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:23 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:23 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:23-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:23- Davidson ran for 0.007307498secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:23-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.590378251002 eV lamdba = +106.99 nm = +22.7898 = -11.1995\r\n", "T00 ERR ... \r\n", @@ -8302,7 +8332,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 3 Omega = +11.827147917115 eV lamdba = +104.84 nm = +22.4836 = -10.6565\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 4 Omega = +11.875176908406 eV lamdba = +104.42 nm = +22.4497 = -10.5745\r\n", + "T00 ERR ... T = 4 Omega = +11.875176908407 eV lamdba = +104.42 nm = +22.4497 = -10.5745\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 5 Omega = +13.656602547567 eV lamdba = +90.80 nm = +22.2469 = -8.5903\r\n", "T00 ERR ... \r\n", @@ -8318,21 +8348,21 @@ "T00 ERR ... T = 10 Omega = +14.374727953325 eV lamdba = +86.26 nm = +22.8660 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:26 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:26 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:26 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:26 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:26 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:26 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:26 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:26 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:26-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:26- Davidson ran for 0.008130693secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:26-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-23 5:31:23 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:23 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:23 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:23 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:23 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:23 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:23 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:23 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:23-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:23- Davidson ran for 0.0081774secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:23-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838520845897 eV lamdba = +89.60 nm = +21.2209 = +0.9775 = -8.3599\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5303 dy = +0.4088 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n", @@ -8359,10 +8389,10 @@ "T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.990787877179 eV lamdba = +82.72 nm = +22.8544 = +0.7066 = -8.5701\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.014795400448 eV lamdba = +82.59 nm = +22.9068 = +0.6670 = -8.5591\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0178 dy = +0.0439 dz = -0.0304 |d|^2 = +0.0032 f = +0.0012\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0178 dy = -0.0439 dz = +0.0304 |d|^2 = +0.0032 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.998976143327 eV lamdba = +77.50 nm = +23.1683 = +2.1885 = -9.3578\r\n", @@ -8372,11 +8402,18 @@ "T00 ERR ... S = 10 Omega = +16.031815738035 eV lamdba = +77.35 nm = +23.2251 = +2.2797 = -9.4730\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4413 dy = +1.0820 dz = +0.8254 |d|^2 = +2.0467 f = +0.8039\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:26 BSE calculation took 0.018104689 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:26 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-23 5:31:23 BSE calculation took 0.018063629 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:23 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Evaluating interaction between polarregion 1 and qmregion 0" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -8385,14 +8422,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:16:26 CG: #iterations: 1, estimated error: 2.3510193397e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:31:23 CG: #iterations: 1, estimated error: 2.35101934207e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008146013497\r\n", "T00 ERR ... Total energy [hrt]= 0.001724866804\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Writing checkpoint to checkpoint_iter_10.hdf5" + "T00 ERR ... 2024-8-23 5:31:23 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Writing checkpoint to checkpoint_iter_10.hdf5" ] }, { @@ -8400,35 +8437,28 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.355845261e-07 RMS Dmat=6.754438189e-05 MaxDmat=0.000388275171\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Region:polarregion 1 is converged deltaE=7.10365135e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:26 --Total Energy all regions -39.72067635\r\n", - "T00 ERR ... 2024-8-16 5:16:26 --Inter Region SCF Iteration 11 of 50\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.355845261e-07 RMS Dmat=6.754438197e-05 MaxDmat=0.0003882751716\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Region:polarregion 1 is converged deltaE=7.103651356e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:23 --Total Energy all regions -39.72067635\r\n", + "T00 ERR ... 2024-8-23 5:31:23 --Inter Region SCF Iteration 11 of 50\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:23 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Loaded DFT Basis Set 3-21G with 17 functions" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -8438,10 +8468,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:16:26 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:26 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-16 5:16:26 1350 External sites\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:31:23 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:23 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-23 5:31:23 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001\r\n", @@ -8501,9 +8531,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-8-23 5:31:23 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:31:23 Calculating atom density for C" ] }, { @@ -8511,9 +8544,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:16:26 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:31:24 Calculating atom density for H" ] }, { @@ -8521,18 +8552,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:27 Calculating atom density for H" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:27 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:31:24 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:27 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:31:24 Iteration 1 of 100" ] }, { @@ -8540,11 +8563,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:27 Total Energy -40.1456588366\r\n", - "T00 ERR ... 2024-8-16 5:16:27 DIIs error 0.219656567759\r\n", - "T00 ERR ... 2024-8-16 5:16:27 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:31:24 Total Energy -40.1456588366\r\n", + "T00 ERR ... 2024-8-23 5:31:24 DIIs error 0.219656567759\r\n", + "T00 ERR ... 2024-8-23 5:31:24 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:27 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:31:24 Iteration 2 of 100" ] }, { @@ -8552,11 +8575,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:27 Total Energy -40.1815772378\r\n", - "T00 ERR ... 2024-8-16 5:16:27 DIIs error 0.1287641267\r\n", - "T00 ERR ... 2024-8-16 5:16:27 Delta Etot -0.0359184011559\r\n", + "T00 ERR ... 2024-8-23 5:31:24 Total Energy -40.1815772378\r\n", + "T00 ERR ... 2024-8-23 5:31:24 DIIs error 0.1287641267\r\n", + "T00 ERR ... 2024-8-23 5:31:24 Delta Etot -0.0359184011559\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:27 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:31:24 Iteration 3 of 100" ] }, { @@ -8564,11 +8587,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:27 Total Energy -40.1980514636\r\n", - "T00 ERR ... 2024-8-16 5:16:27 DIIs error 0.0793380633235\r\n", - "T00 ERR ... 2024-8-16 5:16:27 Delta Etot -0.0164742258369\r\n", + "T00 ERR ... 2024-8-23 5:31:24 Total Energy -40.1980514636\r\n", + "T00 ERR ... 2024-8-23 5:31:24 DIIs error 0.0793380633235\r\n", + "T00 ERR ... 2024-8-23 5:31:24 Delta Etot -0.0164742258369\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:27 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:31:24 Iteration 4 of 100" ] }, { @@ -8576,11 +8599,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:27 Total Energy -40.2287121796\r\n", - "T00 ERR ... 2024-8-16 5:16:27 DIIs error 0.0296185737691\r\n", - "T00 ERR ... 2024-8-16 5:16:27 Delta Etot -0.0306607159856\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Total Energy -40.2287121796\r\n", + "T00 ERR ... 2024-8-23 5:31:25 DIIs error 0.0296185737691\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Delta Etot -0.0306607159857\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:27 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:31:25 Iteration 5 of 100" ] }, { @@ -8588,11 +8611,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:27 Total Energy -40.2286042978\r\n", - "T00 ERR ... 2024-8-16 5:16:27 DIIs error 0.0311986208618\r\n", - "T00 ERR ... 2024-8-16 5:16:27 Delta Etot 0.000107881798904\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Total Energy -40.2286042978\r\n", + "T00 ERR ... 2024-8-23 5:31:25 DIIs error 0.0311986208618\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Delta Etot 0.00010788179889\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:27 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:31:25 Iteration 6 of 100" ] }, { @@ -8600,11 +8623,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:27 Total Energy -40.2309556284\r\n", - "T00 ERR ... 2024-8-16 5:16:27 DIIs error 0.000318946182071\r\n", - "T00 ERR ... 2024-8-16 5:16:27 Delta Etot -0.00235133055176\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Total Energy -40.2309556284\r\n", + "T00 ERR ... 2024-8-23 5:31:25 DIIs error 0.00031894618211\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Delta Etot -0.00235133055175\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:27 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:31:25 Iteration 7 of 100" ] }, { @@ -8612,11 +8635,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Total Energy -40.2309558832\r\n", - "T00 ERR ... 2024-8-16 5:16:28 DIIs error 2.04299058522e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Delta Etot -2.5489475064e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Total Energy -40.2309558832\r\n", + "T00 ERR ... 2024-8-23 5:31:25 DIIs error 2.0429905848e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Delta Etot -2.54894764851e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:28 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:31:25 Iteration 8 of 100" ] }, { @@ -8624,11 +8647,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Total Energy -40.2309558835\r\n", - "T00 ERR ... 2024-8-16 5:16:28 DIIs error 1.08204104567e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Delta Etot -2.42955877638e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Total Energy -40.2309558835\r\n", + "T00 ERR ... 2024-8-23 5:31:25 DIIs error 1.08204104251e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Delta Etot -2.42955877638e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:28 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:31:25 Iteration 9 of 100" ] }, { @@ -8636,11 +8659,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Total Energy -40.2309558839\r\n", - "T00 ERR ... 2024-8-16 5:16:28 DIIs error 3.49982300311e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Delta Etot -3.88880039282e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Total Energy -40.2309558839\r\n", + "T00 ERR ... 2024-8-23 5:31:25 DIIs error 3.49982294752e-06\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Delta Etot -3.88844512145e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:28 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:31:25 Iteration 10 of 100" ] }, { @@ -8648,11 +8671,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Total Energy -40.2309558839\r\n", - "T00 ERR ... 2024-8-16 5:16:28 DIIs error 9.09442028394e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Delta Etot -4.53397319689e-11\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Total Energy -40.2309558839\r\n", + "T00 ERR ... 2024-8-23 5:31:25 DIIs error 9.09442044534e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Delta Etot -4.53681536783e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:28 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:31:25 Iteration 11 of 100" ] }, { @@ -8660,13 +8683,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Total Energy -40.2309558839\r\n", - "T00 ERR ... 2024-8-16 5:16:28 DIIs error 1.36280447024e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Delta Etot -2.93454149869e-12\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Total Energy has converged to -2.9345415e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36280447e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Final Single Point Energy -40.2309558839 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Final Local Exc contribution -5.18429662278 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Final Non Local Ex contribution -1.6392662868 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Total Energy -40.2309558839\r\n", + "T00 ERR ... 2024-8-23 5:31:25 DIIs error 1.36281832684e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Delta Etot -2.95585778076e-12\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36281833e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Final Single Point Energy -40.2309558839 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Final Local Exc contribution -5.18429662278 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Final Non Local Ex contribution -1.6392662868 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479483211\r\n", @@ -8686,17 +8709,17 @@ "T00 ERR ... 14 0 +1.0904263813\r\n", "T00 ERR ... 15 0 +1.0921194728\r\n", "T00 ERR ... 16 0 +1.7121081955\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0194054623401\r\n", "\t\t dy=0.035359538859\r\n", "\t\t dz=-0.0143011207828\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:16:28 DFT calculation took 1.822805958 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:28 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:28 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:28 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:25 DFT calculation took 1.831231368 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:25 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:25 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:25 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-16 5:16:28 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:25 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -8711,15 +8734,29 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-16 5:16:28 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-23 5:31:25 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:25 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:28 DFT data was created by xtp" + "T00 ERR ... 2024-8-23 5:31:25 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:25 Calculated Mmn_beta (3-center-repulsion x orbitals) " + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -8727,13 +8764,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:28 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:28 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:31:25 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-23 5:31:25 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -8741,10 +8775,6 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-16 5:16:28 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215514 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -8764,8 +8794,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-16 5:16:28 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:25 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-23 5:31:25 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550598 DQP = -10.550783 \r\n", "T00 ERR ... Level = 1 PQP = -0.824112 DQP = -0.824556 \r\n", @@ -8784,40 +8814,33 @@ "T00 ERR ... Level = 14 PQP = +1.185717 DQP = +1.191513 \r\n", "T00 ERR ... Level = 15 PQP = +1.187297 DQP = +1.289810 \r\n", "T00 ERR ... Level = 16 PQP = +1.933788 DQP = +1.947619 \r\n", - "T00 ERR ... 2024-8-16 5:16:28 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:28 GW calculation took 0.131071092 seconds." - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:28 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:28 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:28 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:28 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:28 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:28 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:28 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:28-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:28- Davidson ran for 0.009905829secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:28-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-23 5:31:25 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:25 GW calculation took 0.138119625 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:25 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:25 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:25 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:25 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:25 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:25 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:25 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:25-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:25- Davidson ran for 0.007315383secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:25-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.590344971898 eV lamdba = +106.99 nm = +22.7897 = -11.1994\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 2 Omega = +11.768470634381 eV lamdba = +105.37 nm = +22.9508 = -11.1824\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 3 Omega = +11.827182819547 eV lamdba = +104.84 nm = +22.4838 = -10.6567\r\n", + "T00 ERR ... T = 3 Omega = +11.827182819546 eV lamdba = +104.84 nm = +22.4838 = -10.6567\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 4 Omega = +11.875166718334 eV lamdba = +104.42 nm = +22.4496 = -10.5744\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 5 Omega = +13.656575507219 eV lamdba = +90.80 nm = +22.2469 = -8.5903\r\n", + "T00 ERR ... T = 5 Omega = +13.656575507218 eV lamdba = +90.80 nm = +22.2469 = -8.5903\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 6 Omega = +13.750177897104 eV lamdba = +90.18 nm = +22.2952 = -8.5451\r\n", "T00 ERR ... \r\n", @@ -8826,70 +8849,77 @@ "T00 ERR ... T = 8 Omega = +14.129606648007 eV lamdba = +87.76 nm = +22.7313 = -8.6017\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 72.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 9 Omega = +14.226405980500 eV lamdba = +87.16 nm = +22.8418 = -8.6154\r\n", + "T00 ERR ... T = 9 Omega = +14.226405980499 eV lamdba = +87.16 nm = +22.8418 = -8.6154\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 10 Omega = +14.374752757973 eV lamdba = +86.26 nm = +22.8660 = -8.4913\r\n", + "T00 ERR ... T = 10 Omega = +14.374752757972 eV lamdba = +86.26 nm = +22.8660 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:28 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:28 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:28 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:28 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:28 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:28 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:28 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:28 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:28-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:28- Davidson ran for 0.008202257secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:28-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-23 5:31:25 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:25 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:25 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:25 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:25 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:25 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:25 2 50 \t 9.32e-04 \t 40.00% converged" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:25 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:25-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:25- Davidson ran for 0.008290944secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:25-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838506640191 eV lamdba = +89.61 nm = +21.2209 = +0.9775 = -8.3599\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5303 dy = -0.4087 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5303 dy = +0.4087 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.899873480357 eV lamdba = +89.21 nm = +21.2939 = +1.0286 = -8.4226\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1892 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6512 f = +0.2218\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1892 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6512 f = +0.2218\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 3 Omega = +13.966246528094 eV lamdba = +88.79 nm = +21.3573 = +1.1861 = -8.5771\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3192 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085\r\n", + "T00 ERR ... S = 3 Omega = +13.966246528093 eV lamdba = +88.79 nm = +21.3573 = +1.1861 = -8.5771\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3192 dz = +0.6421 |d|^2 = +0.9016 f = +0.3085\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551119373005 eV lamdba = +85.22 nm = +22.7161 = +0.3388 = -8.5038\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1704 dy = +0.0703 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601149540691 eV lamdba = +84.92 nm = +22.7821 = +0.3233 = -8.5043\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0459 dy = -0.1296 dz = -0.2162 |d|^2 = +0.0657 f = +0.0235\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 60.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 6 Omega = +14.637535725429 eV lamdba = +84.71 nm = +22.8482 = +0.2777 = -8.4883\r\n", + "T00 ERR ... S = 6 Omega = +14.637535725428 eV lamdba = +84.71 nm = +22.8482 = +0.2777 = -8.4883\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1207 dy = +0.0281 dz = -0.0820 |d|^2 = +0.0221 f = +0.0079\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.990795226242 eV lamdba = +82.72 nm = +22.8544 = +0.7066 = -8.5701\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.014806800724 eV lamdba = +82.59 nm = +22.9069 = +0.6670 = -8.5590\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0177 dy = +0.0439 dz = -0.0303 |d|^2 = +0.0032 f = +0.0012\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0177 dy = -0.0439 dz = +0.0303 |d|^2 = +0.0032 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.998973119254 eV lamdba = +77.50 nm = +23.1683 = +2.1885 = -9.3577\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8939 dy = -0.8746 dz = +0.5877 |d|^2 = +1.9093 f = +0.7484\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 60.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 10 Omega = +16.031817507850 eV lamdba = +77.35 nm = +23.2251 = +2.2797 = -9.4731\r\n", + "T00 ERR ... S = 10 Omega = +16.031817507849 eV lamdba = +77.35 nm = +23.2251 = +2.2797 = -9.4731\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4415 dy = +1.0821 dz = +0.8252 |d|^2 = +2.0467 f = +0.8039\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:28 BSE calculation took 0.020687683 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:28 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-23 5:31:25 BSE calculation took 0.018297107 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:25 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:25 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -8898,8 +8928,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Starting Solving for classical polarization with 1380 degrees of freedom." + "T00 ERR ... 2024-8-23 5:31:26 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:31:26 CG: #iterations: 1, estimated error: 1.15274917819e-05" ] }, { @@ -8907,12 +8938,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:28 CG: #iterations: 1, estimated error: 1.15274917776e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008149399292\r\n", "T00 ERR ... Total energy [hrt]= 0.001725205383\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Writing checkpoint to checkpoint_iter_11.hdf5" + "T00 ERR ... 2024-8-23 5:31:26 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Writing checkpoint to checkpoint_iter_11.hdf5" ] }, { @@ -8920,35 +8950,28 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.075990653e-06 RMS Dmat=3.268857258e-05 MaxDmat=0.0001881162368\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Region:polarregion 1 is converged deltaE=3.38579557e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:28 --Total Energy all regions -39.72067494\r\n", - "T00 ERR ... 2024-8-16 5:16:28 --Inter Region SCF Iteration 12 of 50\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.075990603e-06 RMS Dmat=3.268857262e-05 MaxDmat=0.000188116237\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Region:polarregion 1 is converged deltaE=3.385795575e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:26 --Total Energy all regions -39.72067494\r\n", + "T00 ERR ... 2024-8-23 5:31:26 --Inter Region SCF Iteration 12 of 50\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:26 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Loaded DFT Basis Set 3-21G with 17 functions" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -8958,10 +8981,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2024-8-16 5:16:28 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:16:28 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:28 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-16 5:16:28 1350 External sites\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:31:26 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:26 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-23 5:31:26 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001\r\n", @@ -9021,10 +9044,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:29 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:29 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-16 5:16:29 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:29 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:31:26 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:31:26 Calculating atom density for C" ] }, { @@ -9032,8 +9057,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:29 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:16:29 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:31:27 Calculating atom density for H" ] }, { @@ -9041,18 +9065,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:29 Calculating atom density for H" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:29 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:31:27 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:29 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:31:27 Iteration 1 of 100" ] }, { @@ -9060,11 +9076,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.1456579855\r\n", - "T00 ERR ... 2024-8-16 5:16:30 DIIs error 0.219656567285\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.1456579855\r\n", + "T00 ERR ... 2024-8-23 5:31:27 DIIs error 0.219656567285\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:30 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:31:27 Iteration 2 of 100" ] }, { @@ -9072,11 +9088,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.1815763865\r\n", - "T00 ERR ... 2024-8-16 5:16:30 DIIs error 0.128764126699\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Delta Etot -0.0359184009341\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.1815763865\r\n", + "T00 ERR ... 2024-8-23 5:31:27 DIIs error 0.128764126699\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Delta Etot -0.0359184009341\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:30 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:31:27 Iteration 3 of 100" ] }, { @@ -9084,11 +9100,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.1980506123\r\n", - "T00 ERR ... 2024-8-16 5:16:30 DIIs error 0.0793380633948\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Delta Etot -0.0164742257932\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.1980506123\r\n", + "T00 ERR ... 2024-8-23 5:31:27 DIIs error 0.0793380633948\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Delta Etot -0.0164742257932\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:30 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:31:27 Iteration 4 of 100" ] }, { @@ -9096,11 +9112,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.2287113281\r\n", - "T00 ERR ... 2024-8-16 5:16:30 DIIs error 0.02961856188\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Delta Etot -0.0306607158591\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.2287113281\r\n", + "T00 ERR ... 2024-8-23 5:31:27 DIIs error 0.02961856188\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Delta Etot -0.0306607158591\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:30 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:31:27 Iteration 5 of 100" ] }, { @@ -9108,11 +9124,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.2286034464\r\n", - "T00 ERR ... 2024-8-16 5:16:30 DIIs error 0.0311986091432\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Delta Etot 0.000107881764478\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.2286034464\r\n", + "T00 ERR ... 2024-8-23 5:31:27 DIIs error 0.0311986091432\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Delta Etot 0.000107881764478\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:30 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:31:27 Iteration 6 of 100" ] }, { @@ -9120,11 +9136,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.2309547769\r\n", - "T00 ERR ... 2024-8-16 5:16:30 DIIs error 0.000318946011575\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Delta Etot -0.00235133052112\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.2309547769\r\n", + "T00 ERR ... 2024-8-23 5:31:27 DIIs error 0.000318946011534\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Delta Etot -0.00235133052114\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:30 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:31:27 Iteration 7 of 100" ] }, { @@ -9132,11 +9148,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.2309550318\r\n", - "T00 ERR ... 2024-8-16 5:16:30 DIIs error 2.0429643801e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Delta Etot -2.54894565899e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.2309550318\r\n", + "T00 ERR ... 2024-8-23 5:31:27 DIIs error 2.04296438125e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Delta Etot -2.54894544582e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:30 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:31:27 Iteration 8 of 100" ] }, { @@ -9144,11 +9160,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.230955032\r\n", - "T00 ERR ... 2024-8-16 5:16:30 DIIs error 1.08203845908e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Delta Etot -2.43041142767e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.230955032\r\n", + "T00 ERR ... 2024-8-23 5:31:27 DIIs error 1.08203845805e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Delta Etot -2.43076669904e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:30 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:31:27 Iteration 9 of 100" ] }, { @@ -9156,11 +9172,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.2309550324\r\n", - "T00 ERR ... 2024-8-16 5:16:30 DIIs error 3.50016891185e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Delta Etot -3.88865828427e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.2309550324\r\n", + "T00 ERR ... 2024-8-23 5:31:27 DIIs error 3.50016888996e-06\r\n", + "T00 ERR ... 2024-8-23 5:31:27 Delta Etot -3.88823195863e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:30 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:31:27 Iteration 10 of 100" ] }, { @@ -9168,11 +9184,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.2309550325\r\n", - "T00 ERR ... 2024-8-16 5:16:30 DIIs error 9.09461754644e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Delta Etot -4.52899939773e-11\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Total Energy -40.2309550325\r\n", + "T00 ERR ... 2024-8-23 5:31:28 DIIs error 9.09461749384e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Delta Etot -4.53610482509e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:30 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:31:28 Iteration 11 of 100" ] }, { @@ -9180,13 +9196,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.2309550325\r\n", - "T00 ERR ... 2024-8-16 5:16:30 DIIs error 1.36284417068e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Delta Etot -2.98427949019e-12\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Total Energy has converged to -2.98427949e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36284417e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Final Single Point Energy -40.2309550325 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Final Local Exc contribution -5.18429662116 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Final Non Local Ex contribution -1.63926628625 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Total Energy -40.2309550325\r\n", + "T00 ERR ... 2024-8-23 5:31:28 DIIs error 1.36284511649e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Delta Etot -2.98427949019e-12\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Total Energy has converged to -2.98427949e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36284512e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Final Single Point Energy -40.2309550325 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Final Local Exc contribution -5.18429662116 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Final Non Local Ex contribution -1.63926628625 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479482359\r\n", @@ -9206,17 +9222,17 @@ "T00 ERR ... 14 0 +1.0904269123\r\n", "T00 ERR ... 15 0 +1.0921195005\r\n", "T00 ERR ... 16 0 +1.7121082860\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0194123783367\r\n", "\t\t dy=0.0353603058229\r\n", - "\t\t dz=-0.0143020631976\r\n", + "\t\t dz=-0.0143020631975\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:16:30 DFT calculation took 1.899517117 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:30 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:30 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:30 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:28 DFT calculation took 1.880323192 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:28 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:28 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:28 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-16 5:16:30 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:28 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -9231,29 +9247,20 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-16 5:16:30 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-23 5:31:28 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:28 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:30 DFT data was created by xtp" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-16 5:16:30 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:30 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:30 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:31:28 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Calculating Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -9261,10 +9268,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-16 5:16:31 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-23 5:31:28 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:28 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -9272,6 +9277,10 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-23 5:31:28 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215514 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -9291,8 +9300,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-16 5:16:31 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:28 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-23 5:31:28 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550598 DQP = -10.550783 \r\n", "T00 ERR ... Level = 1 PQP = -0.824112 DQP = -0.824556 \r\n", @@ -9311,23 +9320,23 @@ "T00 ERR ... Level = 14 PQP = +1.185718 DQP = +1.191513 \r\n", "T00 ERR ... Level = 15 PQP = +1.187298 DQP = +1.289817 \r\n", "T00 ERR ... Level = 16 PQP = +1.933788 DQP = +1.947619 \r\n", - "T00 ERR ... 2024-8-16 5:16:31 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:31 GW calculation took 0.131706523 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:31 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:31 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:31 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:31 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:31 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:31 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:31 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:31-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:31- Davidson ran for 0.007340194secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:31-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-23 5:31:28 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:28 GW calculation took 0.138549355 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:28 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:28 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:28 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:28 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:28 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:28 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:28 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:28-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:28- Davidson ran for 0.007224669secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:28-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.590329093675 eV lamdba = +106.99 nm = +22.7897 = -11.1994\r\n", "T00 ERR ... \r\n", @@ -9343,73 +9352,80 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 7 Omega = +13.943372794006 eV lamdba = +88.93 nm = +22.3953 = -8.4519\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +14.129601334528 eV lamdba = +87.76 nm = +22.7313 = -8.6017\r\n", + "T00 ERR ... T = 8 Omega = +14.129601334527 eV lamdba = +87.76 nm = +22.7313 = -8.6017\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 72.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 9 Omega = +14.226411027887 eV lamdba = +87.16 nm = +22.8418 = -8.6154\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 10 Omega = +14.374764553030 eV lamdba = +86.26 nm = +22.8661 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.0%\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:31 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:31 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:31 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:31 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:31 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:31 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:31 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:31 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:31-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:31- Davidson ran for 0.008234126secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:31-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Solved BSE for singlets \r\n", + "T00 ERR ... " + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:28 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:28 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:28 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:28 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:28 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:28 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:28 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:28-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:28- Davidson ran for 0.009387138secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:28-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838499953470 eV lamdba = +89.61 nm = +21.2209 = +0.9775 = -8.3599\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5303 dy = -0.4087 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5303 dy = +0.4087 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.899865540830 eV lamdba = +89.21 nm = +21.2939 = +1.0286 = -8.4226\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1892 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6512 f = +0.2217\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1892 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6512 f = +0.2217\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +13.966251916705 eV lamdba = +88.79 nm = +21.3573 = +1.1861 = -8.5772\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3193 dz = +0.6421 |d|^2 = +0.9016 f = +0.3085\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3193 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551114195996 eV lamdba = +85.22 nm = +22.7161 = +0.3388 = -8.5038\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1704 dy = +0.0703 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601148896628 eV lamdba = +84.92 nm = +22.7821 = +0.3234 = -8.5043\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0459 dy = +0.1296 dz = +0.2162 |d|^2 = +0.0657 f = +0.0235\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0459 dy = -0.1296 dz = -0.2162 |d|^2 = +0.0657 f = +0.0235\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 60.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +14.637541448206 eV lamdba = +84.71 nm = +22.8482 = +0.2777 = -8.4883\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1207 dy = -0.0282 dz = +0.0820 |d|^2 = +0.0221 f = +0.0079\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1207 dy = +0.0282 dz = -0.0820 |d|^2 = +0.0221 f = +0.0079\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.990798793286 eV lamdba = +82.72 nm = +22.8544 = +0.7066 = -8.5701\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.014812454504 eV lamdba = +82.59 nm = +22.9069 = +0.6670 = -8.5590\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0177 dy = -0.0439 dz = +0.0303 |d|^2 = +0.0032 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.998971734874 eV lamdba = +77.50 nm = +23.1683 = +2.1885 = -9.3577\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8939 dy = +0.8746 dz = -0.5878 |d|^2 = +1.9093 f = +0.7484\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8939 dy = -0.8746 dz = +0.5878 |d|^2 = +1.9093 f = +0.7484\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 60.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 10 Omega = +16.031818467738 eV lamdba = +77.35 nm = +23.2251 = +2.2798 = -9.4731\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4416 dy = -1.0821 dz = -0.8251 |d|^2 = +2.0467 f = +0.8039\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4416 dy = +1.0821 dz = +0.8251 |d|^2 = +2.0467 f = +0.8039\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:31 BSE calculation took 0.018091521 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:31 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-23 5:31:28 BSE calculation took 0.019256732 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:28 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -9418,7 +9434,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Evaluating interaction between polarregion 1 and staticregion 2" + "T00 ERR ... 2024-8-23 5:31:28 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:31:28 CG: #iterations: 0, estimated error: 2.59639219575e-05" ] }, { @@ -9426,13 +9444,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:16:31 CG: #iterations: 0, estimated error: 2.59639220137e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008150807097\r\n", "T00 ERR ... Total energy [hrt]= 0.001725346164\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Writing checkpoint to checkpoint_iter_12.hdf5" + "T00 ERR ... 2024-8-23 5:31:28 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Writing checkpoint to checkpoint_iter_12.hdf5" ] }, { @@ -9440,35 +9456,28 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.057401052e-07 RMS Dmat=1.562126845e-05 MaxDmat=8.998903967e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Region:polarregion 1 is converged deltaE=1.407804557e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:31 --Total Energy all regions -39.72067419\r\n", - "T00 ERR ... 2024-8-16 5:16:31 --Inter Region SCF Iteration 13 of 50\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.05740091e-07 RMS Dmat=1.562126839e-05 MaxDmat=8.998903938e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Region:polarregion 1 is converged deltaE=1.40780455e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:28 --Total Energy all regions -39.72067419\r\n", + "T00 ERR ... 2024-8-23 5:31:28 --Inter Region SCF Iteration 13 of 50\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:28 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Loaded DFT Basis Set 3-21G with 17 functions" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -9478,10 +9487,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:16:31 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:31 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-16 5:16:31 1350 External sites\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:31:28 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:28 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-23 5:31:28 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001\r\n", @@ -9541,10 +9550,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:31:28 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:31:28 Calculating atom density for C" ] }, { @@ -9552,8 +9563,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:16:31 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:31:29 Calculating atom density for H" ] }, { @@ -9561,18 +9571,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:32 Calculating atom density for H" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:32 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:31:29 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:32 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:31:29 Iteration 1 of 100" ] }, { @@ -9580,11 +9582,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:32 Total Energy -40.1456570578\r\n", - "T00 ERR ... 2024-8-16 5:16:32 DIIs error 0.219656567344\r\n", - "T00 ERR ... 2024-8-16 5:16:32 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:31:29 Total Energy -40.1456570578\r\n", + "T00 ERR ... 2024-8-23 5:31:29 DIIs error 0.219656567344\r\n", + "T00 ERR ... 2024-8-23 5:31:29 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:32 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:31:29 Iteration 2 of 100" ] }, { @@ -9592,11 +9594,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:32 Total Energy -40.1815754588\r\n", - "T00 ERR ... 2024-8-16 5:16:32 DIIs error 0.128764126813\r\n", - "T00 ERR ... 2024-8-16 5:16:32 Delta Etot -0.0359184010677\r\n", + "T00 ERR ... 2024-8-23 5:31:29 Total Energy -40.1815754588\r\n", + "T00 ERR ... 2024-8-23 5:31:29 DIIs error 0.128764126813\r\n", + "T00 ERR ... 2024-8-23 5:31:29 Delta Etot -0.0359184010677\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:32 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:31:29 Iteration 3 of 100" ] }, { @@ -9604,18 +9606,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:32 Total Energy -40.1980496847" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:32 DIIs error 0.0793380634538\r\n", - "T00 ERR ... 2024-8-16 5:16:32 Delta Etot -0.016474225885\r\n", + "T00 ERR ... 2024-8-23 5:31:29 Total Energy -40.1980496847\r\n", + "T00 ERR ... 2024-8-23 5:31:29 DIIs error 0.0793380634538\r\n", + "T00 ERR ... 2024-8-23 5:31:29 Delta Etot -0.016474225885\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:32 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:31:29 Iteration 4 of 100" ] }, { @@ -9623,11 +9618,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:32 Total Energy -40.2287104007\r\n", - "T00 ERR ... 2024-8-16 5:16:32 DIIs error 0.0296185567801\r\n", - "T00 ERR ... 2024-8-16 5:16:32 Delta Etot -0.0306607159878\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Total Energy -40.2287104007\r\n", + "T00 ERR ... 2024-8-23 5:31:30 DIIs error 0.0296185567801\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Delta Etot -0.0306607159877\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:32 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:31:30 Iteration 5 of 100" ] }, { @@ -9635,11 +9630,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:32 Total Energy -40.228602519\r\n", - "T00 ERR ... 2024-8-16 5:16:32 DIIs error 0.0311986040824\r\n", - "T00 ERR ... 2024-8-16 5:16:32 Delta Etot 0.000107881740604\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Total Energy -40.228602519\r\n", + "T00 ERR ... 2024-8-23 5:31:30 DIIs error 0.0311986040824\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Delta Etot 0.00010788174059\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:32 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:31:30 Iteration 6 of 100" ] }, { @@ -9647,11 +9642,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:32 Total Energy -40.2309538495\r\n", - "T00 ERR ... 2024-8-16 5:16:32 DIIs error 0.000318945907463\r\n", - "T00 ERR ... 2024-8-16 5:16:32 Delta Etot -0.00235133051966\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Total Energy -40.2309538495\r\n", + "T00 ERR ... 2024-8-23 5:31:30 DIIs error 0.000318945907438\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Delta Etot -0.0023513305197\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:32 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:31:30 Iteration 7 of 100" ] }, { @@ -9659,11 +9654,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:32 Total Energy -40.2309541044\r\n", - "T00 ERR ... 2024-8-16 5:16:32 DIIs error 2.04295313114e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:32 Delta Etot -2.54894445106e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Total Energy -40.2309541044\r\n", + "T00 ERR ... 2024-8-23 5:31:30 DIIs error 2.04295312952e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Delta Etot -2.5489442379e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:32 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:31:30 Iteration 8 of 100" ] }, { @@ -9671,11 +9666,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Total Energy -40.2309541046\r\n", - "T00 ERR ... 2024-8-16 5:16:33 DIIs error 1.08203733774e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Delta Etot -2.42991404775e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Total Energy -40.2309541046\r\n", + "T00 ERR ... 2024-8-23 5:31:30 DIIs error 1.08203733643e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Delta Etot -2.42998510203e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:33 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:31:30 Iteration 9 of 100" ] }, { @@ -9683,11 +9678,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Total Energy -40.230954105\r\n", - "T00 ERR ... 2024-8-16 5:16:33 DIIs error 3.50031740245e-06\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Delta Etot -3.88908460991e-10\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Total Energy -40.230954105\r\n", + "T00 ERR ... 2024-8-23 5:31:30 DIIs error 3.50031736696e-06\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Delta Etot -3.88851617572e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:33 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:31:30 Iteration 10 of 100" ] }, { @@ -9695,18 +9690,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Total Energy -40.2309541051" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:33 DIIs error 9.09470109106e-07\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Delta Etot -4.53184156868e-11\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Total Energy -40.2309541051\r\n", + "T00 ERR ... 2024-8-23 5:31:30 DIIs error 9.09470070096e-07\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Delta Etot -4.53894699604e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:33 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:31:30 Iteration 11 of 100" ] }, { @@ -9714,13 +9702,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Total Energy -40.2309541051\r\n", - "T00 ERR ... 2024-8-16 5:16:33 DIIs error 1.36282409503e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Delta Etot -3.01270119962e-12\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Total Energy has converged to -3.0127012e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3628241e-09\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Final Single Point Energy -40.2309541051 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Final Local Exc contribution -5.18429662085 Ha\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Final Non Local Ex contribution -1.63926628612 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Total Energy -40.2309541051\r\n", + "T00 ERR ... 2024-8-23 5:31:30 DIIs error 1.36280044711e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Delta Etot -3.01270119962e-12\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Total Energy has converged to -3.0127012e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36280045e-09\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Final Single Point Energy -40.2309541051 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Final Local Exc contribution -5.18429662085 Ha\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Final Non Local Ex contribution -1.63926628612 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479481419\r\n", @@ -9740,17 +9728,17 @@ "T00 ERR ... 14 0 +1.0904272018\r\n", "T00 ERR ... 15 0 +1.0921195649\r\n", "T00 ERR ... 16 0 +1.7121083820\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0194153826546\r\n", "\t\t dy=0.0353605995109\r\n", "\t\t dz=-0.0143024467086\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:16:33 DFT calculation took 1.818365541 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:33 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:33 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-16 5:16:33 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:30 DFT calculation took 1.884360279 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:30 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:30 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-23 5:31:30 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-16 5:16:33 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:30 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -9765,18 +9753,18 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Using 2 threads\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-16 5:16:33 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-23 5:31:30 Using 2 threads\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:31:30 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2024-8-16 5:16:33 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Loaded Auxbasis Set aux-def2-svp" + "T00 ERR ... 2024-8-23 5:31:30 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Loaded Auxbasis Set aux-def2-svp" ] }, { @@ -9784,10 +9772,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:33 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-16 5:16:33 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:31:30 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:30 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-23 5:31:30 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -9795,10 +9783,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-16 5:16:33 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-23 5:31:30 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215514 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -9818,8 +9806,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-16 5:16:33 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:30 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-23 5:31:30 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550598 DQP = -10.550783 \r\n", "T00 ERR ... Level = 1 PQP = -0.824112 DQP = -0.824556 \r\n", @@ -9838,86 +9826,86 @@ "T00 ERR ... Level = 14 PQP = +1.185718 DQP = +1.191513 \r\n", "T00 ERR ... Level = 15 PQP = +1.187298 DQP = +1.289817 \r\n", "T00 ERR ... Level = 16 PQP = +1.933789 DQP = +1.947619 \r\n", - "T00 ERR ... 2024-8-16 5:16:33 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:33 GW calculation took 0.129690439 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:33 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:33 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:33 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:33 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:33 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:33 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:33 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:33-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:33- Davidson ran for 0.007273371secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:33-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-23 5:31:30 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:30 GW calculation took 0.135984761 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:30 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:30 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:30 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:30 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:30 1 35 \t 1.41e-02 \t 0.00% converged" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:31:30 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:30 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:30-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:30- Davidson ran for 0.010190065secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:30-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", - "T00 ERR ... T = 1 Omega = +11.590322009247 eV lamdba = +106.99 nm = +22.7896 = -11.1994\r\n", + "T00 ERR ... T = 1 Omega = +11.590322009246 eV lamdba = +106.99 nm = +22.7896 = -11.1994\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 2 Omega = +11.768478789871 eV lamdba = +105.37 nm = +22.9508 = -11.1824\r\n", + "T00 ERR ... T = 2 Omega = +11.768478789870 eV lamdba = +105.37 nm = +22.9508 = -11.1824\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 3 Omega = +11.827207326969 eV lamdba = +104.84 nm = +22.4839 = -10.6568\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 4 Omega = +11.875161108518 eV lamdba = +104.42 nm = +22.4495 = -10.5743\r\n", + "T00 ERR ... T = 4 Omega = +11.875161108517 eV lamdba = +104.42 nm = +22.4495 = -10.5743\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 5 Omega = +13.656557401560 eV lamdba = +90.80 nm = +22.2469 = -8.5903\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 6 Omega = +13.750151204387 eV lamdba = +90.18 nm = +22.2952 = -8.5451\r\n", + "T00 ERR ... T = 6 Omega = +13.750151204386 eV lamdba = +90.18 nm = +22.2952 = -8.5451\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 7 Omega = +13.943379288665 eV lamdba = +88.93 nm = +22.3953 = -8.4519\r\n", + "T00 ERR ... T = 7 Omega = +13.943379288664 eV lamdba = +88.93 nm = +22.3953 = -8.4519\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +14.129599168817 eV lamdba = +87.76 nm = +22.7313 = -8.6017\r\n", + "T00 ERR ... T = 8 Omega = +14.129599168816 eV lamdba = +87.76 nm = +22.7313 = -8.6017\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 72.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 9 Omega = +14.226413303831 eV lamdba = +87.16 nm = +22.8418 = -8.6154\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 10 Omega = +14.374769677449 eV lamdba = +86.26 nm = +22.8661 = -8.4913\r\n", + "T00 ERR ... T = 10 Omega = +14.374769677448 eV lamdba = +86.26 nm = +22.8661 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:33 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:16:33 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:16:33 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-16 5:16:33 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-16 5:16:33 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:33 1 35 \t 1.29e-02 \t 0.00% converged" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:33 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:33 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:16:33-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:33- Davidson ran for 0.011121757secs.\r\n", - "T00 ERR ... 2024-8-16 5:16:33-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-23 5:31:30 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:31:30 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:31:30 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-23 5:31:30 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-23 5:31:30 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:30 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:30 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:30 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:31:30-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:30- Davidson ran for 0.008218484secs.\r\n", + "T00 ERR ... 2024-8-23 5:31:30-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", - "T00 ERR ... S = 1 Omega = +13.838497169352 eV lamdba = +89.61 nm = +21.2209 = +0.9775 = -8.3599\r\n", + "T00 ERR ... S = 1 Omega = +13.838497169351 eV lamdba = +89.61 nm = +21.2209 = +0.9775 = -8.3599\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5303 dy = +0.4086 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 2 Omega = +13.899862166587 eV lamdba = +89.21 nm = +21.2939 = +1.0286 = -8.4226\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1892 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6511 f = +0.2217\r\n", + "T00 ERR ... S = 2 Omega = +13.899862166586 eV lamdba = +89.21 nm = +21.2939 = +1.0286 = -8.4226\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1892 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6511 f = +0.2217\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +13.966254216114 eV lamdba = +88.79 nm = +21.3574 = +1.1861 = -8.5772\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3193 dz = +0.6421 |d|^2 = +0.9016 f = +0.3085\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3193 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 4 Omega = +14.551112061047 eV lamdba = +85.22 nm = +22.7161 = +0.3388 = -8.5038\r\n", + "T00 ERR ... S = 4 Omega = +14.551112061046 eV lamdba = +85.22 nm = +22.7161 = +0.3388 = -8.5038\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1704 dy = -0.0704 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 5 Omega = +14.601148654679 eV lamdba = +84.92 nm = +22.7821 = +0.3234 = -8.5043\r\n", + "T00 ERR ... S = 5 Omega = +14.601148654678 eV lamdba = +84.92 nm = +22.7821 = +0.3234 = -8.5043\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0459 dy = -0.1296 dz = -0.2162 |d|^2 = +0.0657 f = +0.0235\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 60.6%\r\n", "T00 ERR ... \r\n", @@ -9925,11 +9913,11 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1207 dy = +0.0282 dz = -0.0820 |d|^2 = +0.0221 f = +0.0079\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 7 Omega = +14.990800317418 eV lamdba = +82.72 nm = +22.8544 = +0.7066 = -8.5701\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", + "T00 ERR ... S = 7 Omega = +14.990800317417 eV lamdba = +82.72 nm = +22.8544 = +0.7066 = -8.5701\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.014814843202 eV lamdba = +82.59 nm = +22.9069 = +0.6670 = -8.5590\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0177 dy = -0.0439 dz = +0.0303 |d|^2 = +0.0032 f = +0.0012\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0177 dy = +0.0439 dz = -0.0303 |d|^2 = +0.0032 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.998971128831 eV lamdba = +77.50 nm = +23.1683 = +2.1885 = -9.3577\r\n", @@ -9939,11 +9927,11 @@ "T00 ERR ... S = 10 Omega = +16.031818856019 eV lamdba = +77.35 nm = +23.2251 = +2.2798 = -9.4731\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4416 dy = +1.0821 dz = +0.8250 |d|^2 = +2.0467 f = +0.8039\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:16:33 BSE calculation took 0.021063802 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:16:33 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-23 5:31:30 BSE calculation took 0.021009671 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:31:30 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:30 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -9952,9 +9940,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:16:33 CG: #iterations: 0, estimated error: 1.32052617388e-05" + "T00 ERR ... 2024-8-23 5:31:31 Evaluating interaction between polarregion 1 and staticregion 2" ] }, { @@ -9962,11 +9948,13 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... 2024-8-23 5:31:31 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:31:31 CG: #iterations: 0, estimated error: 1.32052616746e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008151697285\r\n", "T00 ERR ... Total energy [hrt]= 0.001725435183\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Writing checkpoint to checkpoint_iter_13.hdf5" + "T00 ERR ... 2024-8-23 5:31:31 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-23 5:31:31 Writing checkpoint to checkpoint_iter_13.hdf5" ] }, { @@ -9974,10 +9962,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is converged deltaE=8.250861683e-07 RMS Dmat=6.674983963e-06 MaxDmat=3.834895729e-05\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Region:polarregion 1 is converged deltaE=8.901880435e-08\r\n", - "T00 ERR ... 2024-8-16 5:16:33 --Total Energy all regions -39.72067327\r\n", - "T00 ERR ... 2024-8-16 5:16:33 Job converged after 13 iterations.\r\n", + "T00 ERR ... Region:qmregion 0 is converged deltaE=8.250861541e-07 RMS Dmat=6.674983977e-06 MaxDmat=3.83489574e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:31 Region:polarregion 1 is converged deltaE=8.901880391e-08\r\n", + "T00 ERR ... 2024-8-23 5:31:31 --Total Energy all regions -39.72067327\r\n", + "T00 ERR ... 2024-8-23 5:31:31 Job converged after 13 iterations.\r\n", "T00 ERR ... Next State is: s1\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -10037,10 +10025,10 @@ "execution_count": 28, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:16:34.536399Z", - "iopub.status.busy": "2024-08-16T05:16:34.536189Z", - "iopub.status.idle": "2024-08-16T05:16:34.539253Z", - "shell.execute_reply": "2024-08-16T05:16:34.538643Z" + "iopub.execute_input": "2024-08-23T05:31:31.838985Z", + "iopub.status.busy": "2024-08-23T05:31:31.838527Z", + "iopub.status.idle": "2024-08-23T05:31:31.841570Z", + "shell.execute_reply": "2024-08-23T05:31:31.840938Z" } }, "outputs": [], diff --git a/_sources/xtp-tutorials/QMMM_LAMMPS.ipynb.txt b/_sources/xtp-tutorials/QMMM_LAMMPS.ipynb.txt index 1fe011876..75b75f7a1 100644 --- a/_sources/xtp-tutorials/QMMM_LAMMPS.ipynb.txt +++ b/_sources/xtp-tutorials/QMMM_LAMMPS.ipynb.txt @@ -43,10 +43,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:16:37.132858Z", - "iopub.status.busy": "2024-08-16T05:16:37.132666Z", - "iopub.status.idle": "2024-08-16T05:16:37.262810Z", - "shell.execute_reply": "2024-08-16T05:16:37.262245Z" + "iopub.execute_input": "2024-08-23T05:31:34.374300Z", + "iopub.status.busy": "2024-08-23T05:31:34.374117Z", + "iopub.status.idle": "2024-08-23T05:31:34.504233Z", + "shell.execute_reply": "2024-08-23T05:31:34.503687Z" } }, "outputs": [ @@ -61,7 +61,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Runs excitation/charge transport tools\r\n", "\r\n", @@ -117,10 +117,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:16:37.266066Z", - "iopub.status.busy": "2024-08-16T05:16:37.265868Z", - "iopub.status.idle": "2024-08-16T05:16:37.376878Z", - "shell.execute_reply": "2024-08-16T05:16:37.376226Z" + "iopub.execute_input": "2024-08-23T05:31:34.507638Z", + "iopub.status.busy": "2024-08-23T05:31:34.507240Z", + "iopub.status.idle": "2024-08-23T05:31:34.617603Z", + "shell.execute_reply": "2024-08-23T05:31:34.617013Z" } }, "outputs": [], @@ -141,10 +141,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:16:37.379825Z", - "iopub.status.busy": "2024-08-16T05:16:37.379634Z", - "iopub.status.idle": "2024-08-16T05:16:39.951779Z", - "shell.execute_reply": "2024-08-16T05:16:39.951044Z" + "iopub.execute_input": "2024-08-23T05:31:34.620054Z", + "iopub.status.busy": "2024-08-23T05:31:34.619867Z", + "iopub.status.idle": "2024-08-23T05:31:37.185580Z", + "shell.execute_reply": "2024-08-23T05:31:37.184866Z" } }, "outputs": [], @@ -173,10 +173,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:16:39.955173Z", - "iopub.status.busy": "2024-08-16T05:16:39.954751Z", - "iopub.status.idle": "2024-08-16T05:16:41.165335Z", - "shell.execute_reply": "2024-08-16T05:16:41.164704Z" + "iopub.execute_input": "2024-08-23T05:31:37.189244Z", + "iopub.status.busy": "2024-08-23T05:31:37.189001Z", + "iopub.status.idle": "2024-08-23T05:31:38.385407Z", + "shell.execute_reply": "2024-08-23T05:31:38.384743Z" } }, "outputs": [ @@ -191,7 +191,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... mapchecker\r\n", @@ -264,10 +264,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:16:41.168401Z", - "iopub.status.busy": "2024-08-16T05:16:41.168192Z", - "iopub.status.idle": "2024-08-16T05:16:41.294396Z", - "shell.execute_reply": "2024-08-16T05:16:41.293828Z" + "iopub.execute_input": "2024-08-23T05:31:38.388558Z", + "iopub.status.busy": "2024-08-23T05:31:38.388349Z", + "iopub.status.idle": "2024-08-23T05:31:38.515670Z", + "shell.execute_reply": "2024-08-23T05:31:38.515130Z" } }, "outputs": [ @@ -296,10 +296,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:16:41.297229Z", - "iopub.status.busy": "2024-08-16T05:16:41.297016Z", - "iopub.status.idle": "2024-08-16T05:16:43.396040Z", - "shell.execute_reply": "2024-08-16T05:16:43.395399Z" + "iopub.execute_input": "2024-08-23T05:31:38.518334Z", + "iopub.status.busy": "2024-08-23T05:31:38.518015Z", + "iopub.status.idle": "2024-08-23T05:31:40.595386Z", + "shell.execute_reply": "2024-08-23T05:31:40.594680Z" } }, "outputs": [ @@ -314,7 +314,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... neighborlist\r\n", @@ -336,7 +336,7 @@ " ... ... Evaluating \r\n", "0% 10 20 30 40 50 60 70 80 90 100%\r\n", "|----|----|----|----|----|----|----|----|----|----|\r\n", - "*" + "**" ] }, { @@ -357,14 +357,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "******" + "*****" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "******" + "*******" ] }, { @@ -378,14 +378,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "*********" + "**********" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "************\r\n", + "**********\r\n", "\r\n" ] }, @@ -415,10 +415,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:16:43.399519Z", - "iopub.status.busy": "2024-08-16T05:16:43.399035Z", - "iopub.status.idle": "2024-08-16T05:16:45.078275Z", - "shell.execute_reply": "2024-08-16T05:16:45.077630Z" + "iopub.execute_input": "2024-08-23T05:31:40.598340Z", + "iopub.status.busy": "2024-08-23T05:31:40.598146Z", + "iopub.status.idle": "2024-08-23T05:31:42.237023Z", + "shell.execute_reply": "2024-08-23T05:31:42.236341Z" } }, "outputs": [ @@ -433,7 +433,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... einternal\r\n", @@ -481,10 +481,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:16:45.081335Z", - "iopub.status.busy": "2024-08-16T05:16:45.081121Z", - "iopub.status.idle": "2024-08-16T05:16:46.004759Z", - "shell.execute_reply": "2024-08-16T05:16:46.004150Z" + "iopub.execute_input": "2024-08-23T05:31:42.240478Z", + "iopub.status.busy": "2024-08-23T05:31:42.240030Z", + "iopub.status.idle": "2024-08-23T05:31:43.160440Z", + "shell.execute_reply": "2024-08-23T05:31:43.159845Z" } }, "outputs": [ @@ -499,7 +499,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -572,10 +572,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:16:46.008607Z", - "iopub.status.busy": "2024-08-16T05:16:46.008370Z", - "iopub.status.idle": "2024-08-16T05:16:46.575640Z", - "shell.execute_reply": "2024-08-16T05:16:46.575012Z" + "iopub.execute_input": "2024-08-23T05:31:43.163329Z", + "iopub.status.busy": "2024-08-23T05:31:43.163122Z", + "iopub.status.idle": "2024-08-23T05:31:43.726153Z", + "shell.execute_reply": "2024-08-23T05:31:43.725490Z" } }, "outputs": [], @@ -599,10 +599,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:16:46.578926Z", - "iopub.status.busy": "2024-08-16T05:16:46.578519Z", - "iopub.status.idle": "2024-08-16T05:16:50.356529Z", - "shell.execute_reply": "2024-08-16T05:16:50.355838Z" + "iopub.execute_input": "2024-08-23T05:31:43.729073Z", + "iopub.status.busy": "2024-08-23T05:31:43.728883Z", + "iopub.status.idle": "2024-08-23T05:31:47.414286Z", + "shell.execute_reply": "2024-08-23T05:31:47.413619Z" } }, "outputs": [ @@ -617,7 +617,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -635,13 +635,7 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ + ".... \r\n", "... qmmm \r\n", "MST ERR Job file = 'qmmm_mm_jobs.xml', cache size = 8\r\n", "MST ERR Initialize jobs from qmmm_mm_jobs.xml" @@ -673,25 +667,18 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -2.77556e-16\r\n", "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.78191e-14\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-16 5:16:47 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:16:47 CG: #iterations: 6, estimated error: 1.81713e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-23 5:31:44 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:31:44 CG: #iterations: 6, estimated error: 1.81713e-05\r\n", "T00 ERR ... Total static energy [hrt]= -0.004971088488\r\n", "T00 ERR ... Total polar energy [hrt]= -0.0007676658977\r\n", "T00 ERR ... Total energy [hrt]= -0.005738754386\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", @@ -699,22 +686,18 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -1\r\n", "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-16 5:16:47 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:16:47 CG: #iterations: 7, estimated error: 2.932571714e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-23 5:31:44 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:31:44 CG: #iterations: 7, estimated error: 2.932571714e-05\r\n", "T00 ERR ... Total static energy [hrt]= -0.003915405303\r\n", "T00 ERR ... Total polar energy [hrt]= -0.006268779815\r\n", "T00 ERR ... Total energy [hrt]= -0.01018418512\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", - "T00 ERR ... Reporting job results\r\n", - "\r\n", - "T00 ERR ... Requesting next job\r\n", - "T00 ERR ... Next job: ID = 2" + "T00 ERR ... 2024-8-23 5:31:44 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -722,21 +705,25 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... Reporting job results\r\n", + "\r\n", + "T00 ERR ... Requesting next job\r\n", + "T00 ERR ... Next job: ID = 2\r\n", "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= 1\r\n", "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-16 5:16:47 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:16:47 CG: #iterations: 7, estimated error: 2.093123816e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-23 5:31:44 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:31:44 CG: #iterations: 7, estimated error: 2.093123816e-05\r\n", "T00 ERR ... Total static energy [hrt]= -0.005431444746\r\n", "T00 ERR ... Total polar energy [hrt]= -0.004771992159\r\n", "T00 ERR ... Total energy [hrt]= -0.01020343691\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", @@ -744,18 +731,18 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -2.775557562e-16\r\n", "T00 ERR ... Id: 1 type: staticregion size: 77 charge[e]= -1.693090113e-14\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-16 5:16:47 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-16 5:16:47 CG: #iterations: 5, estimated error: 3.321625188e-05\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-23 5:31:44 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-23 5:31:44 CG: #iterations: 5, estimated error: 3.321625188e-05\r\n", "T00 ERR ... Total static energy [hrt]= -0.003424359186\r\n", "T00 ERR ... Total polar energy [hrt]= -0.0005740411819\r\n", "T00 ERR ... Total energy [hrt]= -0.003998400368\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:16:47 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-23 5:31:44 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:31:44 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -812,7 +799,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -830,14 +817,15 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n" + ".... \r\n", + "... qmmm " ] }, { "name": "stdout", "output_type": "stream", "text": [ - "... qmmm \r\n", + "\r\n", "Found 1 states of type e\r\n", "Found 1 states of type h\r\n", "Found 2 states of type n\r\n", @@ -872,10 +860,10 @@ "execution_count": 11, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:16:50.359894Z", - "iopub.status.busy": "2024-08-16T05:16:50.359438Z", - "iopub.status.idle": "2024-08-16T05:16:51.666926Z", - "shell.execute_reply": "2024-08-16T05:16:51.666245Z" + "iopub.execute_input": "2024-08-23T05:31:47.417321Z", + "iopub.status.busy": "2024-08-23T05:31:47.417132Z", + "iopub.status.idle": "2024-08-23T05:31:48.725746Z", + "shell.execute_reply": "2024-08-23T05:31:48.725127Z" } }, "outputs": [ @@ -890,7 +878,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... eanalyze\r\n", @@ -962,10 +950,10 @@ "execution_count": 12, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:16:51.670423Z", - "iopub.status.busy": "2024-08-16T05:16:51.670047Z", - "iopub.status.idle": "2024-08-16T05:16:51.781506Z", - "shell.execute_reply": "2024-08-16T05:16:51.780894Z" + "iopub.execute_input": "2024-08-23T05:31:48.728482Z", + "iopub.status.busy": "2024-08-23T05:31:48.728291Z", + "iopub.status.idle": "2024-08-23T05:31:48.839890Z", + "shell.execute_reply": "2024-08-23T05:31:48.839313Z" } }, "outputs": [ @@ -999,10 +987,10 @@ "execution_count": 13, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:16:51.784418Z", - "iopub.status.busy": "2024-08-16T05:16:51.784222Z", - "iopub.status.idle": "2024-08-16T05:16:51.895405Z", - "shell.execute_reply": "2024-08-16T05:16:51.894765Z" + "iopub.execute_input": "2024-08-23T05:31:48.842655Z", + "iopub.status.busy": "2024-08-23T05:31:48.842290Z", + "iopub.status.idle": "2024-08-23T05:31:48.952915Z", + "shell.execute_reply": "2024-08-23T05:31:48.952258Z" } }, "outputs": [ @@ -1052,10 +1040,10 @@ "execution_count": 14, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:16:51.898441Z", - "iopub.status.busy": "2024-08-16T05:16:51.898243Z", - "iopub.status.idle": "2024-08-16T05:16:53.088114Z", - "shell.execute_reply": "2024-08-16T05:16:53.087442Z" + "iopub.execute_input": "2024-08-23T05:31:48.956180Z", + "iopub.status.busy": "2024-08-23T05:31:48.955974Z", + "iopub.status.idle": "2024-08-23T05:31:50.144810Z", + "shell.execute_reply": "2024-08-23T05:31:50.144170Z" } }, "outputs": [ @@ -1070,7 +1058,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", @@ -1127,10 +1115,10 @@ "execution_count": 15, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:16:53.091313Z", - "iopub.status.busy": "2024-08-16T05:16:53.090986Z", - "iopub.status.idle": "2024-08-16T05:17:16.035629Z", - "shell.execute_reply": "2024-08-16T05:17:16.034894Z" + "iopub.execute_input": "2024-08-23T05:31:50.147730Z", + "iopub.status.busy": "2024-08-23T05:31:50.147529Z", + "iopub.status.idle": "2024-08-23T05:32:12.921413Z", + "shell.execute_reply": "2024-08-23T05:32:12.920853Z" } }, "outputs": [ @@ -1145,7 +1133,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", @@ -1185,7 +1173,7 @@ "text": [ "\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2024-8-16 5:16:53 Evaluating site 0\r\n", + "T00 ERR ... 2024-8-23 5:31:50 Evaluating site 0\r\n", "T00 ERR ... Running DFT" ] }, @@ -1211,8 +1199,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:17:1 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08\r\n", - "T00 ERR ... 2024-8-16 5:17:1 Calculating ESP at CHELPG grid points" + "T00 ERR ... 2024-8-23 5:31:58 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08\r\n", + "T00 ERR ... 2024-8-23 5:31:58 Calculating ESP at CHELPG grid points" ] }, { @@ -1220,8 +1208,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:17:4 Netcharge constrained to -0\r\n", - "T00 ERR ... Sum of fitted charges: -9.85323e-16\r\n", + "T00 ERR ... 2024-8-23 5:32:1 Netcharge constrained to -0\r\n", + "T00 ERR ... Sum of fitted charges: -9.29812e-16\r\n", "T00 ERR ... RMSE of fit: 0.00257031\r\n", "T00 ERR ... RRMSE of fit: 0.23994\r\n", "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n", @@ -1229,13 +1217,13 @@ "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n", "\t\t dx = -0.7024 dy = +0.1605 dz = -0.2943 |d|^2 = +0.6057\r\n", "T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_0_n2s1.mps\r\n", - "T00 ERR ... 2024-8-16 5:17:4 Finished evaluating site 0\r\n", + "T00 ERR ... 2024-8-23 5:32:1 Finished evaluating site 0\r\n", "T00 ERR ... Saving data to molecule_0.orb\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Next job: ID = 1\r\n", - "T00 ERR ... 2024-8-16 5:17:4 Evaluating site 1\r\n", + "T00 ERR ... 2024-8-23 5:32:1 Evaluating site 1\r\n", "T00 ERR ... Running DFT" ] }, @@ -1261,8 +1249,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:17:12 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n", - "T00 ERR ... 2024-8-16 5:17:12 Calculating ESP at CHELPG grid points" + "T00 ERR ... 2024-8-23 5:32:9 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n", + "T00 ERR ... 2024-8-23 5:32:9 Calculating ESP at CHELPG grid points" ] }, { @@ -1270,8 +1258,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:17:15 Netcharge constrained to 0\r\n", - "T00 ERR ... Sum of fitted charges: 7.42462e-16\r\n", + "T00 ERR ... 2024-8-23 5:32:12 Netcharge constrained to 0\r\n", + "T00 ERR ... Sum of fitted charges: 7.00828e-16\r\n", "T00 ERR ... RMSE of fit: 0.00254811\r\n", "T00 ERR ... RRMSE of fit: 0.238125\r\n", "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n", @@ -1279,12 +1267,11 @@ "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n", "\t\t dx = +0.1975 dy = +0.7157 dz = -0.2336 |d|^2 = +0.6057\r\n", "T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_1_n2s1.mps\r\n", - "T00 ERR ... 2024-8-16 5:17:15 Finished evaluating site 1\r\n", + "T00 ERR ... 2024-8-23 5:32:12 Finished evaluating site 1\r\n", "T00 ERR ... Saving data to molecule_1.orb\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", - "T00 ERR ... Requesting next job\r\n", - "T00 ERR ... Assign jobs from stack" + "T00 ERR ... Requesting next job" ] }, { @@ -1292,9 +1279,9 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Sync did not yield any new jobs.\r\n", - "T00 ERR ... Next job: ID = - (none available)\r\n", - "MST ERR Assign jobs from stack" + "T00 ERR ... Next job: ID = - (none available)" ] }, { @@ -1302,6 +1289,7 @@ "output_type": "stream", "text": [ "\r\n", + "MST ERR Assign jobs from stack\r\n", "Changes have not been written to state file.\r\n" ] } @@ -1344,10 +1332,10 @@ "execution_count": 16, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:17:16.039123Z", - "iopub.status.busy": "2024-08-16T05:17:16.038711Z", - "iopub.status.idle": "2024-08-16T05:17:18.310564Z", - "shell.execute_reply": "2024-08-16T05:17:18.309994Z" + "iopub.execute_input": "2024-08-23T05:32:12.925015Z", + "iopub.status.busy": "2024-08-23T05:32:12.924530Z", + "iopub.status.idle": "2024-08-23T05:32:15.212738Z", + "shell.execute_reply": "2024-08-23T05:32:15.212189Z" } }, "outputs": [ @@ -1362,7 +1350,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1411,10 +1399,10 @@ "execution_count": 17, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:17:18.313768Z", - "iopub.status.busy": "2024-08-16T05:17:18.313507Z", - "iopub.status.idle": "2024-08-16T05:17:18.747203Z", - "shell.execute_reply": "2024-08-16T05:17:18.746477Z" + "iopub.execute_input": "2024-08-23T05:32:15.216543Z", + "iopub.status.busy": "2024-08-23T05:32:15.216013Z", + "iopub.status.idle": "2024-08-23T05:32:15.646114Z", + "shell.execute_reply": "2024-08-23T05:32:15.645507Z" } }, "outputs": [], @@ -1435,10 +1423,10 @@ "execution_count": 18, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:17:18.750320Z", - "iopub.status.busy": "2024-08-16T05:17:18.749948Z", - "iopub.status.idle": "2024-08-16T05:17:55.183044Z", - "shell.execute_reply": "2024-08-16T05:17:55.182463Z" + "iopub.execute_input": "2024-08-23T05:32:15.649179Z", + "iopub.status.busy": "2024-08-23T05:32:15.648793Z", + "iopub.status.idle": "2024-08-23T05:32:51.594766Z", + "shell.execute_reply": "2024-08-23T05:32:51.594156Z" } }, "outputs": [ @@ -1453,7 +1441,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1500,7 +1488,7 @@ "text": [ "\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2024-8-16 5:17:26 Evaluating pair 0 [0:1] out of 90067\r\n", + "T00 ERR ... 2024-8-23 5:32:23 Evaluating pair 0 [0:1] out of 90067\r\n", "T00 ERR ... Running DFT" ] }, @@ -1528,7 +1516,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:17:46 Finished evaluating pair 0:1\r\n", + "T00 ERR ... 2024-8-23 5:32:42 Finished evaluating pair 0:1\r\n", "T00 ERR ... Orb file is not saved according to options \r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -1585,10 +1573,10 @@ "execution_count": 19, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:17:55.186224Z", - "iopub.status.busy": "2024-08-16T05:17:55.186017Z", - "iopub.status.idle": "2024-08-16T05:17:58.226058Z", - "shell.execute_reply": "2024-08-16T05:17:58.225357Z" + "iopub.execute_input": "2024-08-23T05:32:51.597897Z", + "iopub.status.busy": "2024-08-23T05:32:51.597692Z", + "iopub.status.idle": "2024-08-23T05:32:54.661910Z", + "shell.execute_reply": "2024-08-23T05:32:54.661334Z" } }, "outputs": [ @@ -1603,7 +1591,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1666,10 +1654,10 @@ "execution_count": 20, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:17:58.229336Z", - "iopub.status.busy": "2024-08-16T05:17:58.228963Z", - "iopub.status.idle": "2024-08-16T05:17:58.340270Z", - "shell.execute_reply": "2024-08-16T05:17:58.339668Z" + "iopub.execute_input": "2024-08-23T05:32:54.664726Z", + "iopub.status.busy": "2024-08-23T05:32:54.664537Z", + "iopub.status.idle": "2024-08-23T05:32:54.775218Z", + "shell.execute_reply": "2024-08-23T05:32:54.774609Z" } }, "outputs": [ @@ -1739,10 +1727,10 @@ "execution_count": 21, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:17:58.343233Z", - "iopub.status.busy": "2024-08-16T05:17:58.343023Z", - "iopub.status.idle": "2024-08-16T05:17:58.454283Z", - "shell.execute_reply": "2024-08-16T05:17:58.453567Z" + "iopub.execute_input": "2024-08-23T05:32:54.777938Z", + "iopub.status.busy": "2024-08-23T05:32:54.777734Z", + "iopub.status.idle": "2024-08-23T05:32:54.888656Z", + "shell.execute_reply": "2024-08-23T05:32:54.887996Z" } }, "outputs": [ @@ -1794,10 +1782,10 @@ "execution_count": 22, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:17:58.457206Z", - "iopub.status.busy": "2024-08-16T05:17:58.457000Z", - "iopub.status.idle": "2024-08-16T05:18:27.162202Z", - "shell.execute_reply": "2024-08-16T05:18:27.161604Z" + "iopub.execute_input": "2024-08-23T05:32:54.891293Z", + "iopub.status.busy": "2024-08-23T05:32:54.891078Z", + "iopub.status.idle": "2024-08-23T05:33:23.238485Z", + "shell.execute_reply": "2024-08-23T05:33:23.237806Z" } }, "outputs": [ @@ -1812,7 +1800,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -1849,14 +1837,14 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n", "T00 ERR ... Id: 1 type: staticregion size: 0 charge[e]= 0\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-16 5:17:59 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Evaluating interaction between qmregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:32:55 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n", + "T00 ERR ... 2024-8-23 5:32:55 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-23 5:32:55 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-23 5:32:55 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:32:55 Evaluating interaction between qmregion 0 and staticregion 1\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Using 4 threads\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:32:55 Using 4 threads\r\n", + "T00 ERR ... 2024-8-23 5:32:55 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +7.2498 +5.9987 +6.9816\r\n", "T00 ERR ... C +8.3941 +5.2905 +7.2231\r\n", @@ -1867,12 +1855,12 @@ "T00 ERR ... H +8.6517 +4.3152 +6.8421\r\n", "T00 ERR ... H +8.6666 +8.2851 +8.9679\r\n", "T00 ERR ... H +6.4528 +7.9674 +7.5999\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Loaded DFT Basis Set 3-21G with 57 functions\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Total number of electrons: 44\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Smallest value of AOOverlap matrix is 0.00446806\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:32:55 Loaded DFT Basis Set 3-21G with 57 functions\r\n", + "T00 ERR ... 2024-8-23 5:32:55 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", + "T00 ERR ... 2024-8-23 5:32:55 Total number of electrons: 44\r\n", + "T00 ERR ... 2024-8-23 5:32:55 Smallest value of AOOverlap matrix is 0.00446806\r\n", + "T00 ERR ... 2024-8-23 5:32:55 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:32:55 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -1889,10 +1877,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:17:59 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:17:59 Nuclear Repulsion Energy is 206.268375\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-8-23 5:32:55 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:32:55 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:32:55 Nuclear Repulsion Energy is 206.268375\r\n", + "T00 ERR ... 2024-8-23 5:32:55 Using hybrid functional with alpha=0.25" ] }, { @@ -1900,9 +1888,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:17:59 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:32:55 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-23 5:32:55 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:32:55 Calculating atom density for C" ] }, { @@ -1910,7 +1898,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:0 Calculating atom density for S" + "T00 ERR ... 2024-8-23 5:32:56 Calculating atom density for S" ] }, { @@ -1918,7 +1906,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:1 Calculating atom density for H" + "T00 ERR ... 2024-8-23 5:32:58 Calculating atom density for H" ] }, { @@ -1926,10 +1914,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:1 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:32:58 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:1 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:32:58 Iteration 1 of 100" ] }, { @@ -1937,11 +1925,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:2 Total Energy -550.081600252\r\n", - "T00 ERR ... 2024-8-16 5:18:2 DIIs error 0.200026975238\r\n", - "T00 ERR ... 2024-8-16 5:18:2 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:32:58 Total Energy -550.081600252\r\n", + "T00 ERR ... 2024-8-23 5:32:58 DIIs error 0.200026975238\r\n", + "T00 ERR ... 2024-8-23 5:32:58 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:2 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:32:58 Iteration 2 of 100" ] }, { @@ -1949,11 +1937,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:2 Total Energy -550.145805792\r\n", - "T00 ERR ... 2024-8-16 5:18:2 DIIs error 0.125909450063\r\n", - "T00 ERR ... 2024-8-16 5:18:2 Delta Etot -0.0642055404961\r\n", + "T00 ERR ... 2024-8-23 5:32:58 Total Energy -550.145805792\r\n", + "T00 ERR ... 2024-8-23 5:32:58 DIIs error 0.125909450063\r\n", + "T00 ERR ... 2024-8-23 5:32:58 Delta Etot -0.064205540495\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:2 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:32:58 Iteration 3 of 100" ] }, { @@ -1961,11 +1949,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:2 Total Energy -550.17882103\r\n", - "T00 ERR ... 2024-8-16 5:18:2 DIIs error 0.0831559035579\r\n", - "T00 ERR ... 2024-8-16 5:18:2 Delta Etot -0.0330152381965\r\n", + "T00 ERR ... 2024-8-23 5:32:58 Total Energy -550.17882103\r\n", + "T00 ERR ... 2024-8-23 5:32:58 DIIs error 0.0831559035579\r\n", + "T00 ERR ... 2024-8-23 5:32:58 Delta Etot -0.0330152381989\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:2 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:32:58 Iteration 4 of 100" ] }, { @@ -1973,11 +1961,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:2 Total Energy -550.244109338\r\n", - "T00 ERR ... 2024-8-16 5:18:2 DIIs error 0.0176318536782\r\n", - "T00 ERR ... 2024-8-16 5:18:2 Delta Etot -0.065288308089\r\n", + "T00 ERR ... 2024-8-23 5:32:58 Total Energy -550.244109338\r\n", + "T00 ERR ... 2024-8-23 5:32:58 DIIs error 0.0176318536782\r\n", + "T00 ERR ... 2024-8-23 5:32:58 Delta Etot -0.0652883080859\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:2 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:32:58 Iteration 5 of 100" ] }, { @@ -1985,11 +1973,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:2 Total Energy -550.244947894\r\n", - "T00 ERR ... 2024-8-16 5:18:2 DIIs error 0.014988914191\r\n", - "T00 ERR ... 2024-8-16 5:18:2 Delta Etot -0.000838555585574\r\n", + "T00 ERR ... 2024-8-23 5:32:59 Total Energy -550.244947894\r\n", + "T00 ERR ... 2024-8-23 5:32:59 DIIs error 0.014988914191\r\n", + "T00 ERR ... 2024-8-23 5:32:59 Delta Etot -0.00083855558546\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:2 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:32:59 Iteration 6 of 100" ] }, { @@ -1997,11 +1985,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:2 Total Energy -550.247082976\r\n", - "T00 ERR ... 2024-8-16 5:18:2 DIIs error 0.00309252747763\r\n", - "T00 ERR ... 2024-8-16 5:18:2 Delta Etot -0.0021350816811\r\n", + "T00 ERR ... 2024-8-23 5:32:59 Total Energy -550.247082976\r\n", + "T00 ERR ... 2024-8-23 5:32:59 DIIs error 0.00309252747754\r\n", + "T00 ERR ... 2024-8-23 5:32:59 Delta Etot -0.00213508168474\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:2 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:32:59 Iteration 7 of 100" ] }, { @@ -2009,11 +1997,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:2 Total Energy -550.246906584\r\n", - "T00 ERR ... 2024-8-16 5:18:2 DIIs error 0.00444659224074\r\n", - "T00 ERR ... 2024-8-16 5:18:2 Delta Etot 0.000176391447781\r\n", + "T00 ERR ... 2024-8-23 5:32:59 Total Energy -550.246906584\r\n", + "T00 ERR ... 2024-8-23 5:32:59 DIIs error 0.0044465922407\r\n", + "T00 ERR ... 2024-8-23 5:32:59 Delta Etot 0.000176391447553\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:2 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:32:59 Iteration 8 of 100" ] }, { @@ -2021,11 +2009,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:3 Total Energy -550.247215354\r\n", - "T00 ERR ... 2024-8-16 5:18:3 DIIs error 0.000901969578927\r\n", - "T00 ERR ... 2024-8-16 5:18:3 Delta Etot -0.000308769825665\r\n", + "T00 ERR ... 2024-8-23 5:32:59 Total Energy -550.247215354\r\n", + "T00 ERR ... 2024-8-23 5:32:59 DIIs error 0.000901969578301\r\n", + "T00 ERR ... 2024-8-23 5:32:59 Delta Etot -0.00030876982396\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:3 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:32:59 Iteration 9 of 100" ] }, { @@ -2033,11 +2021,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:3 Total Energy -550.247224135\r\n", - "T00 ERR ... 2024-8-16 5:18:3 DIIs error 1.6635941151e-05\r\n", - "T00 ERR ... 2024-8-16 5:18:3 Delta Etot -8.78082619238e-06\r\n", + "T00 ERR ... 2024-8-23 5:32:59 Total Energy -550.247224135\r\n", + "T00 ERR ... 2024-8-23 5:32:59 DIIs error 1.66359411871e-05\r\n", + "T00 ERR ... 2024-8-23 5:32:59 Delta Etot -8.78082505551e-06\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:3 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:32:59 Iteration 10 of 100" ] }, { @@ -2045,11 +2033,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:3 Total Energy -550.247224137\r\n", - "T00 ERR ... 2024-8-16 5:18:3 DIIs error 7.4481665115e-06\r\n", - "T00 ERR ... 2024-8-16 5:18:3 Delta Etot -2.13867679122e-09\r\n", + "T00 ERR ... 2024-8-23 5:32:59 Total Energy -550.247224137\r\n", + "T00 ERR ... 2024-8-23 5:32:59 DIIs error 7.44816652376e-06\r\n", + "T00 ERR ... 2024-8-23 5:32:59 Delta Etot -2.13969997276e-09\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:3 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:32:59 Iteration 11 of 100" ] }, { @@ -2057,11 +2045,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:3 Total Energy -550.247224137\r\n", - "T00 ERR ... 2024-8-16 5:18:3 DIIs error 4.09973587585e-06\r\n", - "T00 ERR ... 2024-8-16 5:18:3 Delta Etot -3.86648935091e-10\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Total Energy -550.247224137\r\n", + "T00 ERR ... 2024-8-23 5:33:0 DIIs error 4.09973587599e-06\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Delta Etot -3.86762621929e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:3 Iteration 12 of 100" + "T00 ERR ... 2024-8-23 5:33:0 Iteration 12 of 100" ] }, { @@ -2069,11 +2057,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:3 Total Energy -550.247224138\r\n", - "T00 ERR ... 2024-8-16 5:18:3 DIIs error 3.5798384989e-07\r\n", - "T00 ERR ... 2024-8-16 5:18:3 Delta Etot -1.76669345819e-10\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Total Energy -550.247224138\r\n", + "T00 ERR ... 2024-8-23 5:33:0 DIIs error 3.57983848831e-07\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Delta Etot -1.74509295903e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:3 Iteration 13 of 100" + "T00 ERR ... 2024-8-23 5:33:0 Iteration 13 of 100" ] }, { @@ -2081,11 +2069,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:3 Total Energy -550.247224138\r\n", - "T00 ERR ... 2024-8-16 5:18:3 DIIs error 3.53011642309e-07\r\n", - "T00 ERR ... 2024-8-16 5:18:3 Delta Etot -1.47792889038e-12\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Total Energy -550.247224138\r\n", + "T00 ERR ... 2024-8-23 5:33:0 DIIs error 3.53011643837e-07\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Delta Etot -2.95585778076e-12\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:3 Iteration 14 of 100" + "T00 ERR ... 2024-8-23 5:33:0 Iteration 14 of 100" ] }, { @@ -2093,13 +2081,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Total Energy -550.247224138\r\n", - "T00 ERR ... 2024-8-16 5:18:4 DIIs error 1.91539334912e-08\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Delta Etot -1.13686837722e-12\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Total Energy has converged to -1.13686838e-12[Ha] after 14 iterations. DIIS error is converged up to 1.91539335e-08\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Final Single Point Energy -550.247224138 Ha\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Final Local Exc contribution -36.7123112404 Ha\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Final Non Local Ex contribution -11.544596585 Ha\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Total Energy -550.247224138\r\n", + "T00 ERR ... 2024-8-23 5:33:0 DIIs error 1.91539338994e-08\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Delta Etot -4.54747350886e-13\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Total Energy has converged to -4.54747351e-13[Ha] after 14 iterations. DIIS error is converged up to 1.91539339e-08\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Final Single Point Energy -550.247224138 Ha\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Final Local Exc contribution -36.7123112404 Ha\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Final Non Local Ex contribution -11.544596585 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -88.9735977642\r\n", @@ -2159,17 +2147,17 @@ "T00 ERR ... 54 0 +1.6255476375\r\n", "T00 ERR ... 55 0 +1.8645718795\r\n", "T00 ERR ... 56 0 +1.9753651815\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=-0.198030594211\r\n", "\t\t dy=0.0453257610923\r\n", - "\t\t dz=-0.0833289023723\r\n", + "\t\t dz=-0.0833289023722\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:18:4 DFT calculation took 4.949071376 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:18:4 RPA level range [0:56]\r\n", - "T00 ERR ... 2024-8-16 5:18:4 GW level range [0:56]\r\n", - "T00 ERR ... 2024-8-16 5:18:4 BSE level range occ[0:21] virt[22:56]\r\n", + "T00 ERR ... 2024-8-23 5:33:0 DFT calculation took 4.995147593 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:33:0 RPA level range [0:56]\r\n", + "T00 ERR ... 2024-8-23 5:33:0 GW level range [0:56]\r\n", + "T00 ERR ... 2024-8-23 5:33:0 BSE level range occ[0:21] virt[22:56]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-16 5:18:4 BSE Hamiltonian has size 1540x1540\r\n", + "T00 ERR ... 2024-8-23 5:33:0 BSE Hamiltonian has size 1540x1540\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -2184,9 +2172,9 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Using 4 threads\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-16 5:18:4 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-23 5:33:0 Using 4 threads\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:33:0 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 7.2498 5.9987 6.9816\r\n", "T00 ERR ... 1 C 8.3941 5.2905 7.2231\r\n", "T00 ERR ... 2 S 9.4238 6.1259 8.2255\r\n", @@ -2196,20 +2184,12 @@ "T00 ERR ... 6 H 8.6517 4.3152 6.8421\r\n", "T00 ERR ... 7 H 8.6666 8.2851 8.9679\r\n", "T00 ERR ... 8 H 6.4528 7.9674 7.5999\r\n", - "T00 ERR ... 2024-8-16 5:18:4 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Filled DFT Basis of size 57\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Filled Auxbasis of size 310\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Calculating Mmn_beta (3-center-repulsion x orbitals) " - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Calculated Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-8-23 5:33:0 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Filled DFT Basis of size 57\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Filled Auxbasis of size 310\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Calculating Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -2217,7 +2197,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:33:0 Calculated Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -2225,8 +2205,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Calculated exchange-correlation expectation values " + "T00 ERR ... 2024-8-23 5:33:0 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -2234,8 +2213,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-16 5:18:4 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-23 5:33:0 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-23 5:33:0 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-23 5:33:0 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -2243,8 +2224,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:5 Not converged PQP states are:0\r\n", - "T00 ERR ... 2024-8-16 5:18:5 Increase the grid search interval\r\n", + "T00 ERR ... 2024-8-23 5:33:1 Not converged PQP states are:0\r\n", + "T00 ERR ... 2024-8-23 5:33:1 Increase the grid search interval\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.166439 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -88.9736 VXC = -4.8359 S-X = -7.2740 S-C = -9.1023 GWA = -100.5140\r\n", @@ -2303,9 +2284,16 @@ "T00 ERR ... Level = 53 DFT = +1.4354 VXC = -0.3729 S-X = -0.1223 S-C = -0.2214 GWA = +1.4646\r\n", "T00 ERR ... Level = 54 DFT = +1.6255 VXC = -0.3926 S-X = -0.1272 S-C = -0.0030 GWA = +1.8879\r\n", "T00 ERR ... Level = 55 DFT = +1.8646 VXC = -0.3876 S-X = -0.1147 S-C = +0.0032 GWA = +2.1406\r\n", - "T00 ERR ... Level = 56 DFT = +1.9754 VXC = -0.3803 S-X = -0.1060 S-C = -0.0467 GWA = +2.2030\r\n", - "T00 ERR ... 2024-8-16 5:18:5 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-16 5:18:5 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... Level = 56 DFT = +1.9754 VXC = -0.3803 S-X = -0.1060 S-C = -0.0467 GWA = +2.2030" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-23 5:33:1 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-23 5:33:1 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -100.514041 DQP = -100.514070 \r\n", "T00 ERR ... Level = 1 PQP = -10.514945 DQP = -10.515280 \r\n", @@ -2364,8 +2352,8 @@ "T00 ERR ... Level = 54 PQP = +1.887856 DQP = +1.948671 \r\n", "T00 ERR ... Level = 55 PQP = +2.140569 DQP = +2.151560 \r\n", "T00 ERR ... Level = 56 PQP = +2.202959 DQP = +2.219519 \r\n", - "T00 ERR ... 2024-8-16 5:18:5 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:18:5 GW calculation took 1.1166165 seconds." + "T00 ERR ... 2024-8-23 5:33:1 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:33:1 GW calculation took 1.178037336 seconds." ] }, { @@ -2373,12 +2361,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:5 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:18:5 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2024-8-16 5:18:5 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:18:5 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:18:5 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2024-8-16 5:18:5 iter\tSearch Space\tNorm" + "T00 ERR ... 2024-8-23 5:33:1 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:33:1 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2024-8-23 5:33:1 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:33:1 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:33:1 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2024-8-23 5:33:1 iter\tSearch Space\tNorm" ] }, { @@ -2386,7 +2374,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:5 0 200 \t 7.58e-02 \t 0.00% converged" + "T00 ERR ... 2024-8-23 5:33:2 0 200 \t 7.58e-02 \t 0.00% converged" ] }, { @@ -2394,7 +2382,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:6 1 310 \t 1.05e-02 \t 0.00% converged" + "T00 ERR ... 2024-8-23 5:33:2 1 310 \t 1.05e-02 \t 0.00% converged" ] }, { @@ -2402,7 +2390,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:7 2 420 \t 7.07e-04 \t 47.00% converged" + "T00 ERR ... 2024-8-23 5:33:3 2 420 \t 7.07e-04 \t 47.00% converged" ] }, { @@ -2410,12 +2398,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:8 3 479 \t 5.76e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:18:8 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:18:8-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:18:8- Davidson ran for 3.111549863secs.\r\n", - "T00 ERR ... 2024-8-16 5:18:8-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:18:8 Solved BSE for triplets " + "T00 ERR ... 2024-8-23 5:33:5 3 479 \t 5.76e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:33:5 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:33:5-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:33:5- Davidson ran for 3.083062568secs.\r\n", + "T00 ERR ... 2024-8-23 5:33:5-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:33:5 Solved BSE for triplets " ] }, { @@ -2427,13 +2415,13 @@ "T00 ERR ... T = 1 Omega = +3.800521430792 eV lamdba = +326.27 nm = +12.4571 = -8.6566\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 94.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 2 Omega = +4.694966966171 eV lamdba = +264.11 nm = +12.1025 = -7.4075\r\n", + "T00 ERR ... T = 2 Omega = +4.694966966170 eV lamdba = +264.11 nm = +12.1025 = -7.4075\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 94.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 3 Omega = +6.074096141471 eV lamdba = +204.15 nm = +14.0290 = -7.9549\r\n", + "T00 ERR ... T = 3 Omega = +6.074096141469 eV lamdba = +204.15 nm = +14.0290 = -7.9549\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 85.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 4 Omega = +6.651175902910 eV lamdba = +186.43 nm = +14.1721 = -7.5209\r\n", + "T00 ERR ... T = 4 Omega = +6.651175902909 eV lamdba = +186.43 nm = +14.1721 = -7.5209\r\n", "T00 ERR ... HOMO-1 -> LUMO+2 : 93.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 5 Omega = +7.119113565350 eV lamdba = +174.18 nm = +13.8290 = -6.7099\r\n", @@ -2445,10 +2433,10 @@ "T00 ERR ... T = 7 Omega = +7.692529905131 eV lamdba = +161.20 nm = +14.5810 = -6.8884\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +8.360415744465 eV lamdba = +148.32 nm = +14.8864 = -6.5260\r\n", + "T00 ERR ... T = 8 Omega = +8.360415744466 eV lamdba = +148.32 nm = +14.8864 = -6.5260\r\n", "T00 ERR ... HOMO-0 -> LUMO+3 : 66.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 9 Omega = +8.709150954951 eV lamdba = +142.38 nm = +15.7033 = -6.9942\r\n", + "T00 ERR ... T = 9 Omega = +8.709150954950 eV lamdba = +142.38 nm = +15.7033 = -6.9942\r\n", "T00 ERR ... HOMO-5 -> LUMO+0 : 89.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 10 Omega = +8.808130418322 eV lamdba = +140.78 nm = +15.2710 = -6.4628\r\n", @@ -2463,31 +2451,24 @@ "T00 ERR ... T = 13 Omega = +9.155621715267 eV lamdba = +135.44 nm = +15.0620 = -5.9063\r\n", "T00 ERR ... HOMO-1 -> LUMO+3 : 81.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 14 Omega = +9.268229054692 eV lamdba = +133.79 nm = +16.2244 = -6.9562\r\n", + "T00 ERR ... T = 14 Omega = +9.268229054691 eV lamdba = +133.79 nm = +16.2244 = -6.9562\r\n", "T00 ERR ... HOMO-3 -> LUMO+0 : 95.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 15 Omega = +9.310912859117 eV lamdba = +133.18 nm = +16.3019 = -6.9910\r\n", "T00 ERR ... HOMO-4 -> LUMO+0 : 80.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 16 Omega = +9.928530519145 eV lamdba = +124.89 nm = +17.1160 = -7.1874" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "T00 ERR ... T = 16 Omega = +9.928530519144 eV lamdba = +124.89 nm = +17.1160 = -7.1874\r\n", "T00 ERR ... HOMO-6 -> LUMO+0 : 85.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 17 Omega = +9.949243156792 eV lamdba = +124.63 nm = +16.2195 = -6.2702\r\n", "T00 ERR ... HOMO-0 -> LUMO+5 : 85.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 18 Omega = +10.372249697089 eV lamdba = +119.55 nm = +16.6600 = -6.2877\r\n", + "T00 ERR ... T = 18 Omega = +10.372249697088 eV lamdba = +119.55 nm = +16.6600 = -6.2877\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 76.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 19 Omega = +10.741780841210 eV lamdba = +115.44 nm = +17.3684 = -6.6266\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 20 Omega = +10.842252110403 eV lamdba = +114.37 nm = +17.5322 = -6.6899\r\n", + "T00 ERR ... T = 20 Omega = +10.842252110402 eV lamdba = +114.37 nm = +17.5322 = -6.6899\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 21 Omega = +10.842871536274 eV lamdba = +114.36 nm = +16.8598 = -6.0169\r\n", "T00 ERR ... HOMO-0 -> LUMO+6 : 77.7%\r\n", @@ -2495,20 +2476,20 @@ "T00 ERR ... T = 22 Omega = +10.871821171513 eV lamdba = +114.06 nm = +18.8968 = -8.0250\r\n", "T00 ERR ... HOMO-2 -> LUMO+4 : 54.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 23 Omega = +10.941563572003 eV lamdba = +113.33 nm = +17.8090 = -6.8674\r\n", + "T00 ERR ... T = 23 Omega = +10.941563572002 eV lamdba = +113.33 nm = +17.8090 = -6.8674\r\n", "T00 ERR ... HOMO-5 -> LUMO+2 : 92.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 24 Omega = +10.955429010709 eV lamdba = +113.19 nm = +17.2538 = -6.2984\r\n", + "T00 ERR ... T = 24 Omega = +10.955429010708 eV lamdba = +113.19 nm = +17.2538 = -6.2984\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 25 Omega = +11.145405777979 eV lamdba = +111.26 nm = +18.4633 = -7.3179\r\n", + "T00 ERR ... T = 25 Omega = +11.145405777978 eV lamdba = +111.26 nm = +18.4633 = -7.3179\r\n", "T00 ERR ... HOMO-4 -> LUMO+2 : 80.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 26 Omega = +11.282093256349 eV lamdba = +109.91 nm = +17.7995 = -6.5174\r\n", + "T00 ERR ... T = 26 Omega = +11.282093256350 eV lamdba = +109.91 nm = +17.7995 = -6.5174\r\n", "T00 ERR ... HOMO-5 -> LUMO+1 : 75.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 27 Omega = +11.453990337266 eV lamdba = +108.26 nm = +17.1892 = -5.7352\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 28 Omega = +11.466213322394 eV lamdba = +108.14 nm = +18.8876 = -7.4213\r\n", + "T00 ERR ... T = 28 Omega = +11.466213322395 eV lamdba = +108.14 nm = +18.8876 = -7.4213\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 57.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 29 Omega = +11.658865574140 eV lamdba = +106.36 nm = +20.0757 = -8.4168\r\n", @@ -2520,9 +2501,9 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 32 Omega = +11.931979773921 eV lamdba = +103.92 nm = +20.3555 = -8.4235\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 33 Omega = +12.071742757957 eV lamdba = +102.72 nm = +20.1423 = -8.0706\r\n", + "T00 ERR ... T = 33 Omega = +12.071742757958 eV lamdba = +102.72 nm = +20.1423 = -8.0706\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 34 Omega = +12.197608808939 eV lamdba = +101.66 nm = +19.0738 = -6.8762\r\n", + "T00 ERR ... T = 34 Omega = +12.197608808938 eV lamdba = +101.66 nm = +19.0738 = -6.8762\r\n", "T00 ERR ... HOMO-6 -> LUMO+2 : 71.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 35 Omega = +12.203319981638 eV lamdba = +101.61 nm = +19.7412 = -7.5378\r\n", @@ -2530,18 +2511,18 @@ "T00 ERR ... T = 36 Omega = +12.569565764215 eV lamdba = +98.65 nm = +19.4324 = -6.8629\r\n", "T00 ERR ... HOMO-6 -> LUMO+1 : 68.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 37 Omega = +12.665145910552 eV lamdba = +97.91 nm = +19.4992 = -6.8341\r\n", + "T00 ERR ... T = 37 Omega = +12.665145910553 eV lamdba = +97.91 nm = +19.4992 = -6.8341\r\n", "T00 ERR ... HOMO-5 -> LUMO+4 : 71.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 38 Omega = +12.755890120138 eV lamdba = +97.21 nm = +20.3321 = -7.5762\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 39 Omega = +13.039484787730 eV lamdba = +95.10 nm = +19.6598 = -6.6203\r\n", + "T00 ERR ... T = 39 Omega = +13.039484787731 eV lamdba = +95.10 nm = +19.6598 = -6.6203\r\n", "T00 ERR ... HOMO-0 -> LUMO+8 : 92.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 40 Omega = +13.102947112630 eV lamdba = +94.64 nm = +19.2979 = -6.1950\r\n", "T00 ERR ... HOMO-5 -> LUMO+3 : 52.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 41 Omega = +13.193096834034 eV lamdba = +93.99 nm = +20.5828 = -7.3897\r\n", + "T00 ERR ... T = 41 Omega = +13.193096834035 eV lamdba = +93.99 nm = +20.5828 = -7.3897\r\n", "T00 ERR ... HOMO-4 -> LUMO+4 : 60.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 42 Omega = +13.416005950061 eV lamdba = +92.43 nm = +19.6982 = -6.2822\r\n", @@ -2565,11 +2546,11 @@ "T00 ERR ... T = 48 Omega = +14.133680723328 eV lamdba = +87.73 nm = +21.0086 = -6.8749\r\n", "T00 ERR ... HOMO-9 -> LUMO+0 : 89.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 49 Omega = +14.229822331260 eV lamdba = +87.14 nm = +20.8462 = -6.6164\r\n", + "T00 ERR ... T = 49 Omega = +14.229822331261 eV lamdba = +87.14 nm = +20.8462 = -6.6164\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 50 Omega = +14.352398675231 eV lamdba = +86.40 nm = +20.1582 = -5.8058\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 51 Omega = +14.626321544760 eV lamdba = +84.78 nm = +20.3931 = -5.7668\r\n", + "T00 ERR ... T = 51 Omega = +14.626321544761 eV lamdba = +84.78 nm = +20.3931 = -5.7668\r\n", "T00 ERR ... HOMO-5 -> LUMO+5 : 87.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 52 Omega = +14.732968968493 eV lamdba = +84.16 nm = +20.5914 = -5.8585\r\n", @@ -2578,10 +2559,10 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 54 Omega = +14.797809421462 eV lamdba = +83.80 nm = +21.2423 = -6.4445\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 55 Omega = +14.977989879892 eV lamdba = +82.79 nm = +21.3991 = -6.4211\r\n", + "T00 ERR ... T = 55 Omega = +14.977989879891 eV lamdba = +82.79 nm = +21.3991 = -6.4211\r\n", "T00 ERR ... HOMO-0 -> LUMO+9 : 91.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 56 Omega = +15.033548768186 eV lamdba = +82.48 nm = +21.7466 = -6.7131\r\n", + "T00 ERR ... T = 56 Omega = +15.033548768185 eV lamdba = +82.48 nm = +21.7466 = -6.7131\r\n", "T00 ERR ... HOMO-7 -> LUMO+2 : 89.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 57 Omega = +15.218372685490 eV lamdba = +81.48 nm = +21.1969 = -5.9785\r\n", @@ -2592,7 +2573,7 @@ "T00 ERR ... T = 59 Omega = +15.501427404868 eV lamdba = +79.99 nm = +22.1254 = -6.6240\r\n", "T00 ERR ... HOMO-7 -> LUMO+1 : 64.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 60 Omega = +15.528998248809 eV lamdba = +79.85 nm = +21.1314 = -5.6024\r\n", + "T00 ERR ... T = 60 Omega = +15.528998248808 eV lamdba = +79.85 nm = +21.1314 = -5.6024\r\n", "T00 ERR ... HOMO-5 -> LUMO+6 : 72.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 61 Omega = +15.663952593306 eV lamdba = +79.16 nm = +21.7980 = -6.1341\r\n", @@ -2601,16 +2582,16 @@ "T00 ERR ... T = 62 Omega = +15.742997432177 eV lamdba = +78.77 nm = +21.7923 = -6.0493\r\n", "T00 ERR ... HOMO-4 -> LUMO+7 : 54.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 63 Omega = +15.764371834034 eV lamdba = +78.66 nm = +21.8317 = -6.0673\r\n", + "T00 ERR ... T = 63 Omega = +15.764371834033 eV lamdba = +78.66 nm = +21.8317 = -6.0673\r\n", "T00 ERR ... HOMO-3 -> LUMO+7 : 59.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 64 Omega = +15.895014330043 eV lamdba = +78.01 nm = +22.8397 = -6.9447\r\n", "T00 ERR ... HOMO-2 -> LUMO+8 : 88.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 65 Omega = +15.969211519635 eV lamdba = +77.65 nm = +22.6676 = -6.6984\r\n", + "T00 ERR ... T = 65 Omega = +15.969211519634 eV lamdba = +77.65 nm = +22.6676 = -6.6984\r\n", "T00 ERR ... HOMO-9 -> LUMO+2 : 65.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 66 Omega = +16.213130126460 eV lamdba = +76.48 nm = +22.9353 = -6.7222\r\n", + "T00 ERR ... T = 66 Omega = +16.213130126459 eV lamdba = +76.48 nm = +22.9353 = -6.7222\r\n", "T00 ERR ... HOMO-8 -> LUMO+2 : 88.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 67 Omega = +16.343398782912 eV lamdba = +75.87 nm = +22.5044 = -6.1610\r\n", @@ -2619,34 +2600,34 @@ "T00 ERR ... T = 68 Omega = +16.371486940924 eV lamdba = +75.74 nm = +23.0796 = -6.7081\r\n", "T00 ERR ... HOMO-9 -> LUMO+1 : 80.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 69 Omega = +16.587978914075 eV lamdba = +74.75 nm = +22.1840 = -5.5961\r\n", + "T00 ERR ... T = 69 Omega = +16.587978914074 eV lamdba = +74.75 nm = +22.1840 = -5.5961\r\n", "T00 ERR ... HOMO-6 -> LUMO+6 : 63.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 70 Omega = +16.608064052573 eV lamdba = +74.66 nm = +24.1053 = -7.4973\r\n", + "T00 ERR ... T = 70 Omega = +16.608064052572 eV lamdba = +74.66 nm = +24.1053 = -7.4973\r\n", "T00 ERR ... HOMO-1 -> LUMO+10 : 79.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 71 Omega = +16.624358781249 eV lamdba = +74.59 nm = +23.1231 = -6.4988\r\n", + "T00 ERR ... T = 71 Omega = +16.624358781250 eV lamdba = +74.59 nm = +23.1231 = -6.4988\r\n", "T00 ERR ... HOMO-8 -> LUMO+1 : 87.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 72 Omega = +17.063848558634 eV lamdba = +72.67 nm = +24.0548 = -6.9910\r\n", "T00 ERR ... HOMO-5 -> LUMO+8 : 54.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 73 Omega = +17.081968649523 eV lamdba = +72.59 nm = +23.6659 = -6.5839\r\n", + "T00 ERR ... T = 73 Omega = +17.081968649522 eV lamdba = +72.59 nm = +23.6659 = -6.5839\r\n", "T00 ERR ... HOMO-0 -> LUMO+10 : 94.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 74 Omega = +17.140387510644 eV lamdba = +72.34 nm = +23.6413 = -6.5010\r\n", + "T00 ERR ... T = 74 Omega = +17.140387510645 eV lamdba = +72.34 nm = +23.6413 = -6.5010\r\n", "T00 ERR ... HOMO-7 -> LUMO+4 : 50.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 75 Omega = +17.248940274869 eV lamdba = +71.89 nm = +22.7316 = -5.4827\r\n", "T00 ERR ... HOMO-7 -> LUMO+3 : 66.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 76 Omega = +17.360232716292 eV lamdba = +71.43 nm = +24.3859 = -7.0256\r\n", + "T00 ERR ... T = 76 Omega = +17.360232716293 eV lamdba = +71.43 nm = +24.3859 = -7.0256\r\n", "T00 ERR ... HOMO-4 -> LUMO+8 : 65.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 77 Omega = +17.398769255095 eV lamdba = +71.27 nm = +24.0911 = -6.6924\r\n", "T00 ERR ... HOMO-3 -> LUMO+8 : 64.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 78 Omega = +17.619100759616 eV lamdba = +70.38 nm = +24.6677 = -7.0486\r\n", + "T00 ERR ... T = 78 Omega = +17.619100759617 eV lamdba = +70.38 nm = +24.6677 = -7.0486\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 79 Omega = +17.784924527356 eV lamdba = +69.72 nm = +24.5688 = -6.7839\r\n", "T00 ERR ... \r\n", @@ -2655,7 +2636,7 @@ "T00 ERR ... T = 81 Omega = +18.110269417837 eV lamdba = +68.47 nm = +24.3473 = -6.2370\r\n", "T00 ERR ... HOMO-0 -> LUMO+11 : 66.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 82 Omega = +18.191148135732 eV lamdba = +68.17 nm = +25.1044 = -6.9133\r\n", + "T00 ERR ... T = 82 Omega = +18.191148135731 eV lamdba = +68.17 nm = +25.1044 = -6.9133\r\n", "T00 ERR ... HOMO-1 -> LUMO+11 : 50.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 83 Omega = +18.198838472261 eV lamdba = +68.14 nm = +24.4910 = -6.2922\r\n", @@ -2667,7 +2648,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 86 Omega = +18.445772781100 eV lamdba = +67.22 nm = +25.0497 = -6.6039\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 87 Omega = +18.562555148603 eV lamdba = +66.80 nm = +26.6807 = -8.1182\r\n", + "T00 ERR ... T = 87 Omega = +18.562555148602 eV lamdba = +66.80 nm = +26.6807 = -8.1182\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 88 Omega = +18.575007133568 eV lamdba = +66.76 nm = +24.8250 = -6.2500\r\n", "T00 ERR ... \r\n", @@ -2676,21 +2657,21 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 90 Omega = +18.988244029255 eV lamdba = +65.30 nm = +25.0036 = -6.0154\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 91 Omega = +19.006409130893 eV lamdba = +65.24 nm = +25.1025 = -6.0961\r\n", + "T00 ERR ... T = 91 Omega = +19.006409130892 eV lamdba = +65.24 nm = +25.1025 = -6.0961\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 92 Omega = +19.012109497130 eV lamdba = +65.22 nm = +25.7439 = -6.7318\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 93 Omega = +19.214954330979 eV lamdba = +64.53 nm = +25.8376 = -6.6226\r\n", + "T00 ERR ... T = 93 Omega = +19.214954330978 eV lamdba = +64.53 nm = +25.8376 = -6.6226\r\n", "T00 ERR ... HOMO-5 -> LUMO+9 : 71.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 94 Omega = +19.358225650150 eV lamdba = +64.06 nm = +25.4621 = -6.1038\r\n", + "T00 ERR ... T = 94 Omega = +19.358225650151 eV lamdba = +64.06 nm = +25.4621 = -6.1038\r\n", "T00 ERR ... HOMO-8 -> LUMO+5 : 60.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 95 Omega = +19.516935149282 eV lamdba = +63.53 nm = +26.2338 = -6.7169\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 96 Omega = +19.559910452612 eV lamdba = +63.39 nm = +26.2950 = -6.7351\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 97 Omega = +19.772263980150 eV lamdba = +62.71 nm = +25.6089 = -5.8366\r\n", + "T00 ERR ... T = 97 Omega = +19.772263980151 eV lamdba = +62.71 nm = +25.6089 = -5.8366\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 98 Omega = +19.848681272948 eV lamdba = +62.47 nm = +26.8918 = -7.0431\r\n", "T00 ERR ... HOMO-0 -> LUMO+14 : 57.1%\r\n", @@ -2698,15 +2679,15 @@ "T00 ERR ... T = 99 Omega = +19.860797635325 eV lamdba = +62.43 nm = +26.1548 = -6.2940\r\n", "T00 ERR ... HOMO-0 -> LUMO+12 : 95.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 100 Omega = +20.010629463153 eV lamdba = +61.97 nm = +26.9445 = -6.9339\r\n", + "T00 ERR ... T = 100 Omega = +20.010629463152 eV lamdba = +61.97 nm = +26.9445 = -6.9339\r\n", "T00 ERR ... HOMO-1 -> LUMO+13 : 87.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:8 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:18:8 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2024-8-16 5:18:8 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:18:8 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:18:8 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2024-8-16 5:18:8 iter\tSearch Space\tNorm" + "T00 ERR ... 2024-8-23 5:33:5 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:33:5 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2024-8-23 5:33:5 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:33:5 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:33:5 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2024-8-23 5:33:5 iter\tSearch Space\tNorm" ] }, { @@ -2714,7 +2695,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:9 0 200 \t 2.30e-01 \t 0.00% converged" + "T00 ERR ... 2024-8-23 5:33:5 0 200 \t 2.30e-01 \t 0.00% converged" ] }, { @@ -2722,7 +2703,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:9 1 310 \t 1.39e-02 \t 0.00% converged" + "T00 ERR ... 2024-8-23 5:33:6 1 310 \t 1.39e-02 \t 0.00% converged" ] }, { @@ -2730,7 +2711,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:10 2 420 \t 8.64e-04 \t 48.00% converged" + "T00 ERR ... 2024-8-23 5:33:7 2 420 \t 8.64e-04 \t 48.00% converged" ] }, { @@ -2738,12 +2719,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:12 3 478 \t 6.21e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:18:12-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:18:12- Davidson ran for 3.360098509secs.\r\n", - "T00 ERR ... 2024-8-16 5:18:12-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Solved BSE for singlets " + "T00 ERR ... 2024-8-23 5:33:8 3 478 \t 6.21e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:33:8 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:33:8-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:33:8- Davidson ran for 3.370443883secs.\r\n", + "T00 ERR ... 2024-8-23 5:33:8-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:33:8 Solved BSE for singlets " ] }, { @@ -2765,27 +2746,27 @@ "T00 ERR ... HOMO-0 -> LUMO+1 : 96.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +7.681559754154 eV lamdba = +161.43 nm = +14.0648 = +0.3745 = -6.7578\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0000 dy = -0.0013 dz = -0.0007 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0000 dy = +0.0013 dz = +0.0007 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 98.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +8.275900856601 eV lamdba = +149.83 nm = +14.6129 = +0.5051 = -6.8420\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1058 dy = -0.1054 dz = +0.1973 |d|^2 = +0.0612 f = +0.0124\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1058 dy = +0.1054 dz = -0.1973 |d|^2 = +0.0612 f = +0.0124\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 95.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 6 Omega = +8.358955903604 eV lamdba = +148.34 nm = +14.5446 = +1.0457 = -7.2313\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -1.0896 dy = +0.2483 dz = -0.4566 |d|^2 = +1.4574 f = +0.2985\r\n", + "T00 ERR ... S = 6 Omega = +8.358955903602 eV lamdba = +148.34 nm = +14.5446 = +1.0457 = -7.2313\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +1.0896 dy = -0.2483 dz = +0.4566 |d|^2 = +1.4574 f = +0.2985\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 79.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 7 Omega = +8.565727381822 eV lamdba = +144.76 nm = +14.5648 = +0.8880 = -6.8871\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0017 dy = +0.6182 dz = +0.3308 |d|^2 = +0.4916 f = +0.1032\r\n", + "T00 ERR ... S = 7 Omega = +8.565727381820 eV lamdba = +144.76 nm = +14.5648 = +0.8880 = -6.8871\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0017 dy = -0.6182 dz = -0.3308 |d|^2 = +0.4916 f = +0.1032\r\n", "T00 ERR ... HOMO-1 -> LUMO+2 : 93.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +8.847610149338 eV lamdba = +140.15 nm = +14.6677 = +0.2891 = -6.1092\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0001 dy = +0.0002 dz = -0.0000 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+3 : 88.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 9 Omega = +9.080373076563 eV lamdba = +136.56 nm = +15.3334 = +0.1936 = -6.4467\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0004 dy = +0.0001 dz = +0.0002 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 9 Omega = +9.080373076564 eV lamdba = +136.56 nm = +15.3334 = +0.1936 = -6.4467\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0004 dy = -0.0001 dz = -0.0002 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+4 : 86.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 10 Omega = +9.305117626673 eV lamdba = +133.26 nm = +14.8998 = +0.1243 = -5.7190\r\n", @@ -2808,89 +2789,89 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4254 dy = -0.0968 dz = +0.1777 |d|^2 = +0.2219 f = +0.0551\r\n", "T00 ERR ... HOMO-5 -> LUMO+0 : 88.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 15 Omega = +10.345171461641 eV lamdba = +119.86 nm = +16.9298 = +0.3284 = -6.9130\r\n", + "T00 ERR ... S = 15 Omega = +10.345171461640 eV lamdba = +119.86 nm = +16.9298 = +0.3284 = -6.9130\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0015 dy = -0.0006 dz = -0.0010 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-6 -> LUMO+0 : 75.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 16 Omega = +10.380202448275 eV lamdba = +119.46 nm = +16.0851 = +0.3185 = -6.0234\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0079 dy = -0.0072 dz = +0.0134 |d|^2 = +0.0003 f = +0.0001\r\n", + "T00 ERR ... S = 16 Omega = +10.380202448276 eV lamdba = +119.46 nm = +16.0851 = +0.3185 = -6.0234\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0079 dy = +0.0072 dz = -0.0134 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... HOMO-0 -> LUMO+5 : 91.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 17 Omega = +10.532185529373 eV lamdba = +117.73 nm = +16.6662 = +0.1361 = -6.2701\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0024 dy = -0.0018 dz = -0.0023 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 17 Omega = +10.532185529372 eV lamdba = +117.73 nm = +16.6662 = +0.1361 = -6.2701\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0024 dy = +0.0018 dz = +0.0023 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 69.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 18 Omega = +10.961111829457 eV lamdba = +113.13 nm = +16.3750 = +0.0439 = -5.4577\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0002 dy = +0.0024 dz = +0.0013 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0002 dy = -0.0024 dz = -0.0013 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+5 : 96.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 19 Omega = +11.006265568913 eV lamdba = +112.66 nm = +17.2087 = +1.1841 = -7.3866\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0036 dy = +0.8918 dz = +0.4769 |d|^2 = +1.0228 f = +0.2758\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0036 dy = -0.8918 dz = -0.4769 |d|^2 = +1.0228 f = +0.2758\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 86.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 20 Omega = +11.155437435171 eV lamdba = +111.16 nm = +16.8796 = +0.1941 = -5.9183\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0178 dy = -0.0150 dz = +0.0335 |d|^2 = +0.0017 f = +0.0005\r\n", "T00 ERR ... HOMO-0 -> LUMO+6 : 87.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 21 Omega = +11.354888643567 eV lamdba = +109.20 nm = +18.0610 = +0.4008 = -7.1069\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0002 dy = -0.0015 dz = -0.0008 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 21 Omega = +11.354888643566 eV lamdba = +109.20 nm = +18.0610 = +0.4008 = -7.1069\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0002 dy = +0.0015 dz = +0.0008 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-3 -> LUMO+2 : 76.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 22 Omega = +11.437094056819 eV lamdba = +108.42 nm = +17.2404 = +0.3927 = -6.1960\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0001 dy = +0.0006 dz = +0.0005 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 22 Omega = +11.437094056818 eV lamdba = +108.42 nm = +17.2404 = +0.3927 = -6.1960\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0001 dy = -0.0006 dz = -0.0005 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+7 : 75.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 23 Omega = +11.638173234495 eV lamdba = +106.55 nm = +17.8946 = +0.3355 = -6.5919\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0045 dy = +0.0005 dz = -0.0022 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0045 dy = -0.0005 dz = +0.0022 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-5 -> LUMO+1 : 91.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 24 Omega = +11.732444595896 eV lamdba = +105.69 nm = +17.2225 = +0.2548 = -5.7449\r\n", + "T00 ERR ... S = 24 Omega = +11.732444595895 eV lamdba = +105.69 nm = +17.2225 = +0.2548 = -5.7449\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0081 dy = -0.0068 dz = +0.0127 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... HOMO-1 -> LUMO+6 : 73.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 25 Omega = +11.734880568887 eV lamdba = +105.67 nm = +18.1891 = +0.4068 = -6.8610\r\n", + "T00 ERR ... S = 25 Omega = +11.734880568886 eV lamdba = +105.67 nm = +18.1891 = +0.4068 = -6.8610\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0919 dy = -0.0852 dz = +0.1709 |d|^2 = +0.0449 f = +0.0129\r\n", "T00 ERR ... HOMO-4 -> LUMO+2 : 74.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 26 Omega = +11.995510740547 eV lamdba = +103.37 nm = +17.5211 = +0.2257 = -5.7513\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0826 dy = +0.0710 dz = -0.1572 |d|^2 = +0.0366 f = +0.0107\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0826 dy = -0.0710 dz = +0.1572 |d|^2 = +0.0366 f = +0.0107\r\n", "T00 ERR ... HOMO-1 -> LUMO+7 : 86.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 27 Omega = +12.032056653077 eV lamdba = +103.06 nm = +18.3251 = +0.8029 = -7.0959\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0071 dy = +0.1867 dz = +0.0851 |d|^2 = +0.0421 f = +0.0124\r\n", + "T00 ERR ... S = 27 Omega = +12.032056653076 eV lamdba = +103.06 nm = +18.3251 = +0.8029 = -7.0959\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0071 dy = -0.1867 dz = -0.0851 |d|^2 = +0.0421 f = +0.0124\r\n", "T00 ERR ... HOMO-5 -> LUMO+2 : 88.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 28 Omega = +12.050707029810 eV lamdba = +102.90 nm = +17.9128 = +0.3947 = -6.2568\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0545 dy = +0.0129 dz = -0.0233 |d|^2 = +0.0037 f = +0.0011\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0545 dy = -0.0129 dz = +0.0233 |d|^2 = +0.0037 f = +0.0011\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 58.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 29 Omega = +12.371078112666 eV lamdba = +100.23 nm = +18.1242 = +0.3464 = -6.0996\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.3708 dy = +0.0844 dz = -0.1555 |d|^2 = +0.1688 f = +0.0511\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 30 Omega = +12.410152042693 eV lamdba = +99.92 nm = +18.4759 = +0.3072 = -6.3729\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0012 dy = -0.1348 dz = -0.0727 |d|^2 = +0.0235 f = +0.0071\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0012 dy = +0.1348 dz = +0.0727 |d|^2 = +0.0235 f = +0.0071\r\n", "T00 ERR ... HOMO-3 -> LUMO+1 : 90.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 31 Omega = +12.529724263560 eV lamdba = +98.96 nm = +19.0212 = +0.2823 = -6.7738\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0321 dy = +0.0293 dz = -0.0569 |d|^2 = +0.0051 f = +0.0016\r\n", + "T00 ERR ... S = 31 Omega = +12.529724263559 eV lamdba = +98.96 nm = +19.0212 = +0.2823 = -6.7738\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0321 dy = -0.0293 dz = +0.0569 |d|^2 = +0.0051 f = +0.0016\r\n", "T00 ERR ... HOMO-6 -> LUMO+2 : 83.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 32 Omega = +13.031157884288 eV lamdba = +95.16 nm = +19.0116 = +0.5672 = -6.5476\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8987 dy = +0.2055 dz = -0.3772 |d|^2 = +0.9922 f = +0.3168\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8987 dy = -0.2055 dz = +0.3772 |d|^2 = +0.9922 f = +0.3168\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 33 Omega = +13.196624088842 eV lamdba = +93.96 nm = +19.0341 = +0.2796 = -6.1171\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0510 dy = +0.0297 dz = -0.0701 |d|^2 = +0.0084 f = +0.0027\r\n", "T00 ERR ... HOMO-5 -> LUMO+3 : 66.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 34 Omega = +13.218258725211 eV lamdba = +93.81 nm = +19.1141 = +0.9014 = -6.7973\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8633 dy = +0.1979 dz = -0.3641 |d|^2 = +0.9170 f = +0.2970\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8633 dy = -0.1979 dz = +0.3641 |d|^2 = +0.9170 f = +0.2970\r\n", "T00 ERR ... HOMO-6 -> LUMO+1 : 51.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 35 Omega = +13.457047828836 eV lamdba = +92.15 nm = +19.4582 = +0.2947 = -6.2959\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0501 dy = +0.0275 dz = -0.0557 |d|^2 = +0.0064 f = +0.0021\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0501 dy = -0.0275 dz = +0.0557 |d|^2 = +0.0064 f = +0.0021\r\n", "T00 ERR ... HOMO-5 -> LUMO+4 : 52.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 36 Omega = +13.490151810182 eV lamdba = +91.92 nm = +19.6582 = +0.3693 = -6.5374\r\n", + "T00 ERR ... S = 36 Omega = +13.490151810183 eV lamdba = +91.92 nm = +19.6582 = +0.3693 = -6.5374\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0000 dy = -0.0001 dz = -0.0003 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+8 : 98.1%\r\n", "T00 ERR ... \r\n", @@ -2899,7 +2880,7 @@ "T00 ERR ... HOMO-2 -> LUMO+5 : 50.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 38 Omega = +13.587222121226 eV lamdba = +91.26 nm = +19.2775 = +0.7051 = -6.3954\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.9283 dy = +0.2115 dz = -0.3895 |d|^2 = +1.0582 f = +0.3522\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9283 dy = -0.2115 dz = +0.3895 |d|^2 = +1.0582 f = +0.3522\r\n", "T00 ERR ... HOMO-3 -> LUMO+3 : 90.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 39 Omega = +13.696396050091 eV lamdba = +90.53 nm = +19.8132 = +0.4023 = -6.5191\r\n", @@ -2910,14 +2891,14 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0019 dy = +0.1569 dz = +0.0832 |d|^2 = +0.0316 f = +0.0107\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 41 Omega = +13.838303499686 eV lamdba = +89.61 nm = +19.8423 = +0.2382 = -6.2422\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0081 dy = +0.0045 dz = +0.0224 |d|^2 = +0.0006 f = +0.0002\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0081 dy = -0.0045 dz = -0.0224 |d|^2 = +0.0006 f = +0.0002\r\n", "T00 ERR ... HOMO-1 -> LUMO+8 : 84.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 42 Omega = +14.107197557261 eV lamdba = +87.90 nm = +20.0059 = +0.5217 = -6.4204\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.9796 dy = +0.2243 dz = -0.4116 |d|^2 = +1.1793 f = +0.4076\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9796 dy = -0.2243 dz = +0.4116 |d|^2 = +1.1793 f = +0.4076\r\n", "T00 ERR ... HOMO-3 -> LUMO+4 : 88.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 43 Omega = +14.229723389708 eV lamdba = +87.14 nm = +20.1729 = +0.7097 = -6.6528\r\n", + "T00 ERR ... S = 43 Omega = +14.229723389709 eV lamdba = +87.14 nm = +20.1729 = +0.7097 = -6.6528\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0036 dy = +0.9747 dz = +0.5200 |d|^2 = +1.2205 f = +0.4255\r\n", "T00 ERR ... HOMO-4 -> LUMO+4 : 81.0%\r\n", "T00 ERR ... \r\n", @@ -2925,16 +2906,16 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0058 dy = +1.3423 dz = +0.7193 |d|^2 = +2.3193 f = +0.8183\r\n", "T00 ERR ... HOMO-6 -> LUMO+3 : 68.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 45 Omega = +14.597323063059 eV lamdba = +84.95 nm = +19.8760 = +0.2609 = -5.5396\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0022 dy = -0.3782 dz = -0.2029 |d|^2 = +0.1842 f = +0.0659\r\n", + "T00 ERR ... S = 45 Omega = +14.597323063058 eV lamdba = +84.95 nm = +19.8760 = +0.2609 = -5.5396\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0022 dy = +0.3782 dz = +0.2029 |d|^2 = +0.1842 f = +0.0659\r\n", "T00 ERR ... HOMO-2 -> LUMO+6 : 76.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 46 Omega = +14.644745879643 eV lamdba = +84.67 nm = +20.8299 = +0.3044 = -6.4895\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0010 dy = +0.0008 dz = -0.0000 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0010 dy = -0.0008 dz = +0.0000 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-9 -> LUMO+0 : 91.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 47 Omega = +14.764532294447 eV lamdba = +83.99 nm = +20.7550 = +0.5193 = -6.5098\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0063 dy = -0.5688 dz = -0.3068 |d|^2 = +0.4177 f = +0.1511\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0063 dy = +0.5688 dz = +0.3068 |d|^2 = +0.4177 f = +0.1511\r\n", "T00 ERR ... HOMO-6 -> LUMO+4 : 64.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 48 Omega = +14.775361319290 eV lamdba = +83.92 nm = +20.1449 = +0.3160 = -5.6856\r\n", @@ -2945,15 +2926,15 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0198 dy = -0.0152 dz = +0.0035 |d|^2 = +0.0006 f = +0.0002\r\n", "T00 ERR ... HOMO-5 -> LUMO+5 : 90.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 50 Omega = +14.931630723563 eV lamdba = +83.05 nm = +21.0548 = +0.4280 = -6.5512\r\n", + "T00 ERR ... S = 50 Omega = +14.931630723562 eV lamdba = +83.05 nm = +21.0548 = +0.4280 = -6.5512\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1656 dy = +0.1646 dz = -0.3069 |d|^2 = +0.1487 f = +0.0544\r\n", "T00 ERR ... HOMO-8 -> LUMO+0 : 65.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 51 Omega = +15.192869086358 eV lamdba = +81.62 nm = +20.7684 = +0.4073 = -5.9828\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0014 dy = -0.3054 dz = -0.1640 |d|^2 = +0.1202 f = +0.0447\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0014 dy = +0.3054 dz = +0.1640 |d|^2 = +0.1202 f = +0.0447\r\n", "T00 ERR ... HOMO-3 -> LUMO+5 : 83.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 52 Omega = +15.241705283514 eV lamdba = +81.36 nm = +20.8551 = +0.4309 = -6.0443\r\n", + "T00 ERR ... S = 52 Omega = +15.241705283515 eV lamdba = +81.36 nm = +20.8551 = +0.4309 = -6.0443\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4825 dy = +0.1098 dz = -0.2025 |d|^2 = +0.2859 f = +0.1067\r\n", "T00 ERR ... HOMO-4 -> LUMO+5 : 94.7%\r\n", "T00 ERR ... \r\n", @@ -2961,28 +2942,28 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1454 dy = -0.1438 dz = +0.2680 |d|^2 = +0.1137 f = +0.0428\r\n", "T00 ERR ... HOMO-0 -> LUMO+9 : 71.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 54 Omega = +15.389211815204 eV lamdba = +80.58 nm = +21.6996 = +0.2628 = -6.5732\r\n", + "T00 ERR ... S = 54 Omega = +15.389211815203 eV lamdba = +80.58 nm = +21.6996 = +0.2628 = -6.5732\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0001 dy = -0.0174 dz = -0.0089 |d|^2 = +0.0004 f = +0.0001\r\n", "T00 ERR ... HOMO-7 -> LUMO+2 : 80.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 55 Omega = +15.489270308202 eV lamdba = +80.06 nm = +21.4245 = +0.8508 = -6.7859\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0049 dy = -1.2911 dz = -0.6897 |d|^2 = +2.1426 f = +0.8131\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0049 dy = +1.2911 dz = +0.6897 |d|^2 = +2.1426 f = +0.8131\r\n", "T00 ERR ... HOMO-3 -> LUMO+6 : 81.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 56 Omega = +15.635680589537 eV lamdba = +79.31 nm = +21.3143 = +0.1649 = -5.8436\r\n", + "T00 ERR ... S = 56 Omega = +15.635680589536 eV lamdba = +79.31 nm = +21.3143 = +0.1649 = -5.8436\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0108 dy = +0.0152 dz = +0.0143 |d|^2 = +0.0006 f = +0.0002\r\n", "T00 ERR ... HOMO-5 -> LUMO+6 : 53.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 57 Omega = +15.767401978126 eV lamdba = +78.64 nm = +21.5448 = +0.4577 = -6.2352\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0245 dy = -0.0005 dz = -0.0136 |d|^2 = +0.0008 f = +0.0003\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0245 dy = +0.0005 dz = +0.0136 |d|^2 = +0.0008 f = +0.0003\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 61.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 58 Omega = +15.834088721770 eV lamdba = +78.31 nm = +21.5459 = +0.6456 = -6.3574\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5748 dy = +0.1298 dz = -0.2398 |d|^2 = +0.4047 f = +0.1570\r\n", + "T00 ERR ... S = 58 Omega = +15.834088721771 eV lamdba = +78.31 nm = +21.5459 = +0.6456 = -6.3574\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5748 dy = -0.1298 dz = +0.2398 |d|^2 = +0.4047 f = +0.1570\r\n", "T00 ERR ... HOMO-4 -> LUMO+6 : 70.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 59 Omega = +15.979461296499 eV lamdba = +77.60 nm = +21.3088 = +0.2473 = -5.5766\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1045 dy = -0.0888 dz = +0.2123 |d|^2 = +0.0639 f = +0.0250\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1045 dy = +0.0888 dz = -0.2123 |d|^2 = +0.0639 f = +0.0250\r\n", "T00 ERR ... HOMO-5 -> LUMO+7 : 90.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 60 Omega = +16.182863123890 eV lamdba = +76.62 nm = +22.0596 = +0.7986 = -6.6753\r\n", @@ -3001,31 +2982,31 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0045 dy = +0.7977 dz = +0.4232 |d|^2 = +0.8154 f = +0.3252\r\n", "T00 ERR ... HOMO-4 -> LUMO+7 : 58.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 64 Omega = +16.682082184781 eV lamdba = +74.33 nm = +22.9054 = +0.4007 = -6.6240\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0006 dy = -0.0002 dz = -0.0007 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 64 Omega = +16.682082184780 eV lamdba = +74.33 nm = +22.9054 = +0.4007 = -6.6240\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0006 dy = +0.0002 dz = +0.0007 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-8 -> LUMO+2 : 96.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 65 Omega = +16.792823453934 eV lamdba = +73.84 nm = +22.2099 = +0.2556 = -5.6726\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.7393 dy = +0.1693 dz = -0.3095 |d|^2 = +0.6710 f = +0.2761\r\n", + "T00 ERR ... S = 65 Omega = +16.792823453933 eV lamdba = +73.84 nm = +22.2099 = +0.2556 = -5.6726\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.7393 dy = -0.1693 dz = +0.3095 |d|^2 = +0.6710 f = +0.2761\r\n", "T00 ERR ... HOMO-6 -> LUMO+6 : 80.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 66 Omega = +16.955386049351 eV lamdba = +73.13 nm = +22.6553 = +0.3785 = -6.0784\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0016 dy = -0.0297 dz = -0.0164 |d|^2 = +0.0012 f = +0.0005\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0016 dy = +0.0297 dz = +0.0164 |d|^2 = +0.0012 f = +0.0005\r\n", "T00 ERR ... HOMO-6 -> LUMO+7 : 64.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 67 Omega = +16.973898716272 eV lamdba = +73.05 nm = +22.7832 = +0.5101 = -6.3193\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6473 dy = +0.1472 dz = -0.2702 |d|^2 = +0.5137 f = +0.2136\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6473 dy = -0.1472 dz = +0.2702 |d|^2 = +0.5137 f = +0.2136\r\n", "T00 ERR ... HOMO-2 -> LUMO+8 : 59.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 68 Omega = +17.207005664713 eV lamdba = +72.06 nm = +23.0521 = +0.4690 = -6.3142\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0013 dy = +0.0582 dz = +0.0332 |d|^2 = +0.0045 f = +0.0019\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0013 dy = -0.0582 dz = -0.0332 |d|^2 = +0.0045 f = +0.0019\r\n", "T00 ERR ... HOMO-8 -> LUMO+1 : 76.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 69 Omega = +17.284934242965 eV lamdba = +71.74 nm = +23.2221 = +0.9927 = -6.9299\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1774 dy = -0.1777 dz = +0.3373 |d|^2 = +0.1768 f = +0.0749\r\n", + "T00 ERR ... S = 69 Omega = +17.284934242964 eV lamdba = +71.74 nm = +23.2221 = +0.9927 = -6.9299\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1774 dy = +0.1777 dz = -0.3373 |d|^2 = +0.1768 f = +0.0749\r\n", "T00 ERR ... HOMO-9 -> LUMO+2 : 72.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 70 Omega = +17.334356736328 eV lamdba = +71.53 nm = +23.6184 = +0.2016 = -6.4856\r\n", + "T00 ERR ... S = 70 Omega = +17.334356736327 eV lamdba = +71.53 nm = +23.6184 = +0.2016 = -6.4856\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0003 dy = -0.0004 dz = +0.0006 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+10 : 97.2%\r\n", "T00 ERR ... \r\n", @@ -3033,55 +3014,55 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4693 dy = +0.1070 dz = -0.1962 |d|^2 = +0.2702 f = +0.1155\r\n", "T00 ERR ... HOMO-7 -> LUMO+3 : 76.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 72 Omega = +17.506559564602 eV lamdba = +70.83 nm = +23.4276 = +0.5777 = -6.4987\r\n", + "T00 ERR ... S = 72 Omega = +17.506559564603 eV lamdba = +70.83 nm = +23.4276 = +0.5777 = -6.4987\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6554 dy = -0.1498 dz = +0.2747 |d|^2 = +0.5274 f = +0.2262\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 73 Omega = +17.658448328797 eV lamdba = +70.22 nm = +23.9655 = +0.4733 = -6.7804\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0208 dy = +0.0073 dz = -0.0351 |d|^2 = +0.0017 f = +0.0007\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0208 dy = -0.0073 dz = +0.0351 |d|^2 = +0.0017 f = +0.0007\r\n", "T00 ERR ... HOMO-5 -> LUMO+8 : 67.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 74 Omega = +17.832222921436 eV lamdba = +69.54 nm = +23.8664 = +1.1237 = -7.1579\r\n", + "T00 ERR ... S = 74 Omega = +17.832222921435 eV lamdba = +69.54 nm = +23.8664 = +1.1237 = -7.1579\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4499 dy = -0.4506 dz = +0.8353 |d|^2 = +1.1032 f = +0.4820\r\n", "T00 ERR ... HOMO-1 -> LUMO+10 : 64.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 75 Omega = +18.021387353090 eV lamdba = +68.81 nm = +23.8688 = +1.1177 = -6.9651\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -1.0245 dy = +0.2335 dz = -0.4279 |d|^2 = +1.2872 f = +0.5683\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +1.0245 dy = -0.2335 dz = +0.4279 |d|^2 = +1.2872 f = +0.5683\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 76 Omega = +18.126425189454 eV lamdba = +68.41 nm = +24.4263 = +0.5427 = -6.8426\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0043 dy = -0.6951 dz = -0.3712 |d|^2 = +0.6209 f = +0.2758\r\n", + "T00 ERR ... S = 76 Omega = +18.126425189455 eV lamdba = +68.41 nm = +24.4263 = +0.5427 = -6.8426\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0043 dy = +0.6951 dz = +0.3712 |d|^2 = +0.6209 f = +0.2758\r\n", "T00 ERR ... HOMO-4 -> LUMO+8 : 74.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 77 Omega = +18.280564384458 eV lamdba = +67.83 nm = +24.1717 = +0.5311 = -6.4223\r\n", + "T00 ERR ... S = 77 Omega = +18.280564384459 eV lamdba = +67.83 nm = +24.1717 = +0.5311 = -6.4223\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1432 dy = -0.0751 dz = +0.1472 |d|^2 = +0.0478 f = +0.0214\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 78 Omega = +18.283982068774 eV lamdba = +67.82 nm = +24.4067 = +0.2314 = -6.3541\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1858 dy = +0.1062 dz = -0.2215 |d|^2 = +0.0949 f = +0.0425\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1858 dy = -0.1062 dz = +0.2215 |d|^2 = +0.0949 f = +0.0425\r\n", "T00 ERR ... HOMO-0 -> LUMO+11 : 73.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 79 Omega = +18.470647917508 eV lamdba = +67.13 nm = +24.1644 = +0.7621 = -6.4558\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1408 dy = -0.0312 dz = +0.0596 |d|^2 = +0.0243 f = +0.0110\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1408 dy = +0.0312 dz = -0.0596 |d|^2 = +0.0243 f = +0.0110\r\n", "T00 ERR ... HOMO-8 -> LUMO+3 : 66.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 80 Omega = +18.501034292140 eV lamdba = +67.02 nm = +24.0064 = +0.3439 = -5.8493\r\n", + "T00 ERR ... S = 80 Omega = +18.501034292141 eV lamdba = +67.02 nm = +24.0064 = +0.3439 = -5.8493\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0023 dy = -0.0564 dz = -0.0289 |d|^2 = +0.0040 f = +0.0018\r\n", "T00 ERR ... HOMO-9 -> LUMO+3 : 76.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 81 Omega = +18.554177290450 eV lamdba = +66.83 nm = +24.8994 = +0.2396 = -6.5848\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0004 dy = -0.0007 dz = +0.0015 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 81 Omega = +18.554177290449 eV lamdba = +66.83 nm = +24.8994 = +0.2396 = -6.5848\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0004 dy = +0.0007 dz = -0.0015 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+11 : 95.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 82 Omega = +18.557197978773 eV lamdba = +66.82 nm = +24.3735 = +0.2901 = -6.1064\r\n", + "T00 ERR ... S = 82 Omega = +18.557197978772 eV lamdba = +66.82 nm = +24.3735 = +0.2901 = -6.1064\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0010 dy = -0.0364 dz = -0.0211 |d|^2 = +0.0018 f = +0.0008\r\n", "T00 ERR ... HOMO-2 -> LUMO+9 : 75.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 83 Omega = +18.916704390860 eV lamdba = +65.55 nm = +24.8663 = +0.3752 = -6.3247\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0010 dy = +0.4154 dz = +0.2217 |d|^2 = +0.2217 f = +0.1028\r\n", + "T00 ERR ... S = 83 Omega = +18.916704390861 eV lamdba = +65.55 nm = +24.8663 = +0.3752 = -6.3247\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0010 dy = -0.4154 dz = -0.2217 |d|^2 = +0.2217 f = +0.1028\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 84 Omega = +18.980757746027 eV lamdba = +65.33 nm = +24.7639 = +0.5804 = -6.3635\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5734 dy = +0.1297 dz = -0.2407 |d|^2 = +0.4035 f = +0.1877\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5734 dy = -0.1297 dz = +0.2407 |d|^2 = +0.4035 f = +0.1877\r\n", "T00 ERR ... HOMO-8 -> LUMO+4 : 81.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 85 Omega = +19.036341604843 eV lamdba = +65.14 nm = +24.5137 = +0.2324 = -5.7097\r\n", + "T00 ERR ... S = 85 Omega = +19.036341604844 eV lamdba = +65.14 nm = +24.5137 = +0.2324 = -5.7097\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0018 dy = -0.4329 dz = -0.2321 |d|^2 = +0.2413 f = +0.1125\r\n", "T00 ERR ... HOMO-7 -> LUMO+5 : 68.3%\r\n", "T00 ERR ... \r\n", @@ -3089,22 +3070,22 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0459 dy = -0.0446 dz = +0.0845 |d|^2 = +0.0112 f = +0.0053\r\n", "T00 ERR ... HOMO-11 -> LUMO+0 : 97.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 87 Omega = +19.375432848466 eV lamdba = +64.00 nm = +24.9603 = +0.5194 = -6.1043\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0009 dy = +0.2406 dz = +0.1288 |d|^2 = +0.0745 f = +0.0354\r\n", + "T00 ERR ... S = 87 Omega = +19.375432848467 eV lamdba = +64.00 nm = +24.9603 = +0.5194 = -6.1043\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0009 dy = -0.2406 dz = -0.1288 |d|^2 = +0.0745 f = +0.0354\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 88 Omega = +19.387411690275 eV lamdba = +63.96 nm = +25.4776 = +1.0199 = -7.1101\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0008 dy = -0.0020 dz = -0.0015 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 88 Omega = +19.387411690276 eV lamdba = +63.96 nm = +25.4776 = +1.0199 = -7.1101\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0008 dy = +0.0020 dz = +0.0015 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-10 -> LUMO+0 : 94.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 89 Omega = +19.429249581683 eV lamdba = +63.82 nm = +25.0586 = +0.5572 = -6.1865\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0018 dy = -0.5711 dz = -0.3054 |d|^2 = +0.4194 f = +0.1996\r\n", "T00 ERR ... HOMO-7 -> LUMO+6 : 72.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 90 Omega = +19.600799803956 eV lamdba = +63.26 nm = +25.6622 = +0.2669 = -6.3282\r\n", + "T00 ERR ... S = 90 Omega = +19.600799803955 eV lamdba = +63.26 nm = +25.6622 = +0.2669 = -6.3282\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0111 dy = -0.0007 dz = -0.0061 |d|^2 = +0.0002 f = +0.0001\r\n", "T00 ERR ... HOMO-5 -> LUMO+9 : 88.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 91 Omega = +19.738325317149 eV lamdba = +62.82 nm = +25.5643 = +0.5672 = -6.3932\r\n", + "T00 ERR ... S = 91 Omega = +19.738325317148 eV lamdba = +62.82 nm = +25.5643 = +0.5672 = -6.3932\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4868 dy = -0.1108 dz = +0.2045 |d|^2 = +0.2911 f = +0.1408\r\n", "T00 ERR ... HOMO-7 -> LUMO+7 : 53.0%\r\n", "T00 ERR ... \r\n", @@ -3112,41 +3093,41 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0016 dy = +0.0203 dz = +0.0099 |d|^2 = +0.0005 f = +0.0002\r\n", "T00 ERR ... HOMO-0 -> LUMO+12 : 56.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 93 Omega = +19.983406443167 eV lamdba = +62.05 nm = +25.5231 = +0.2049 = -5.7447\r\n", + "T00 ERR ... S = 93 Omega = +19.983406443168 eV lamdba = +62.05 nm = +25.5231 = +0.2049 = -5.7447\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1086 dy = +0.0238 dz = -0.0461 |d|^2 = +0.0145 f = +0.0071\r\n", "T00 ERR ... HOMO-9 -> LUMO+5 : 59.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 94 Omega = +20.079008421051 eV lamdba = +61.76 nm = +25.9249 = +0.3583 = -6.2042\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0073 dy = +0.3723 dz = +0.2028 |d|^2 = +0.1798 f = +0.0885\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0073 dy = -0.3723 dz = -0.2028 |d|^2 = +0.1798 f = +0.0885\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 95 Omega = +20.083646573410 eV lamdba = +61.74 nm = +26.4328 = +0.4891 = -6.8382\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.3755 dy = -0.0915 dz = +0.1542 |d|^2 = +0.1732 f = +0.0852\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.3755 dy = +0.0915 dz = -0.1542 |d|^2 = +0.1732 f = +0.0852\r\n", "T00 ERR ... HOMO-2 -> LUMO+10 : 70.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 96 Omega = +20.202989692084 eV lamdba = +61.38 nm = +26.1553 = +0.5266 = -6.4789\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0391 dy = -0.0095 dz = +0.0164 |d|^2 = +0.0019 f = +0.0009\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0391 dy = +0.0095 dz = -0.0164 |d|^2 = +0.0019 f = +0.0009\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 97 Omega = +20.419705422126 eV lamdba = +60.73 nm = +26.7498 = +0.3174 = -6.6475\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1117 dy = +0.1102 dz = -0.2056 |d|^2 = +0.0669 f = +0.0335\r\n", + "T00 ERR ... S = 97 Omega = +20.419705422125 eV lamdba = +60.73 nm = +26.7498 = +0.3174 = -6.6475\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1117 dy = -0.1102 dz = +0.2056 |d|^2 = +0.0669 f = +0.0335\r\n", "T00 ERR ... HOMO-1 -> LUMO+13 : 95.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 98 Omega = +20.509800195900 eV lamdba = +60.46 nm = +26.0093 = +0.6194 = -6.1189\r\n", + "T00 ERR ... S = 98 Omega = +20.509800195899 eV lamdba = +60.46 nm = +26.0093 = +0.6194 = -6.1189\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0025 dy = -0.6932 dz = -0.3714 |d|^2 = +0.6185 f = +0.3108\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 99 Omega = +20.515415611503 eV lamdba = +60.44 nm = +26.4548 = +0.1619 = -6.1013\r\n", + "T00 ERR ... S = 99 Omega = +20.515415611502 eV lamdba = +60.44 nm = +26.4548 = +0.1619 = -6.1013\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0009 dy = -0.0209 dz = -0.0117 |d|^2 = +0.0006 f = +0.0003\r\n", "T00 ERR ... HOMO-0 -> LUMO+13 : 82.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 100 Omega = +20.593706385431 eV lamdba = +60.21 nm = +26.6946 = +0.6498 = -6.7507\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1239 dy = +0.0289 dz = -0.0513 |d|^2 = +0.0188 f = +0.0095\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1239 dy = -0.0289 dz = +0.0513 |d|^2 = +0.0188 f = +0.0095\r\n", "T00 ERR ... HOMO-1 -> LUMO+12 : 69.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:12 BSE calculation took 6.776026722 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:18:12 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-23 5:33:8 BSE calculation took 6.743015867 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:33:8 GWBSE calculation finished \r\n", "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n", "T00 ERR ... No State found by tracker using last state: s1\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-23 5:33:8 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:33:8 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -3171,14 +3152,14 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n", "T00 ERR ... Id: 1 type: staticregion size: 328 charge[e]= -7.26640969617e-14\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-16 5:18:12 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Evaluating interaction between qmregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:33:8 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n", + "T00 ERR ... 2024-8-23 5:33:8 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-23 5:33:8 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-23 5:33:8 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-23 5:33:8 Evaluating interaction between qmregion 0 and staticregion 1\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Using 4 threads\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:33:8 Using 4 threads\r\n", + "T00 ERR ... 2024-8-23 5:33:8 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +7.2498 +5.9987 +6.9816\r\n", "T00 ERR ... C +8.3941 +5.2905 +7.2231\r\n", @@ -3189,12 +3170,12 @@ "T00 ERR ... H +8.6517 +4.3152 +6.8421\r\n", "T00 ERR ... H +8.6666 +8.2851 +8.9679\r\n", "T00 ERR ... H +6.4528 +7.9674 +7.5999\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Loaded DFT Basis Set 3-21G with 57 functions\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Total number of electrons: 44\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Smallest value of AOOverlap matrix is 0.00446806469875\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Convergence Options:\r\n", + "T00 ERR ... 2024-8-23 5:33:8 Loaded DFT Basis Set 3-21G with 57 functions\r\n", + "T00 ERR ... 2024-8-23 5:33:8 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", + "T00 ERR ... 2024-8-23 5:33:8 Total number of electrons: 44\r\n", + "T00 ERR ... 2024-8-23 5:33:8 Smallest value of AOOverlap matrix is 0.00446806469875\r\n", + "T00 ERR ... 2024-8-23 5:33:8 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-23 5:33:8 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -3211,10 +3192,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:12 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-16 5:18:12 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:18:12 Nuclear Repulsion Energy is 206.268375\r\n", - "T00 ERR ... 2024-8-16 5:18:12 2952 External sites\r\n", + "T00 ERR ... 2024-8-23 5:33:8 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-23 5:33:8 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:33:8 Nuclear Repulsion Energy is 206.268375\r\n", + "T00 ERR ... 2024-8-23 5:33:8 2952 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +18.3248 +17.5402 +34.3429 -0.1516 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +18.6044 +20.1066 +34.4454 -0.2050 +0.0000 +0.0000 +0.0000\r\n", @@ -3274,9 +3255,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:13 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-16 5:18:13 Nuclei-external site interaction energy 0.0020705494\r\n", - "T00 ERR ... 2024-8-16 5:18:13 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-8-23 5:33:9 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-23 5:33:9 Nuclei-external site interaction energy 0.0020705494\r\n", + "T00 ERR ... 2024-8-23 5:33:9 Using hybrid functional with alpha=0.25" ] }, { @@ -3284,7 +3265,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:13 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:33:9 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -3292,8 +3273,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:13 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-16 5:18:13 Calculating atom density for C" + "T00 ERR ... 2024-8-23 5:33:9 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-23 5:33:9 Calculating atom density for C" ] }, { @@ -3301,7 +3282,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:14 Calculating atom density for S" + "T00 ERR ... 2024-8-23 5:33:11 Calculating atom density for S" ] }, { @@ -3309,7 +3290,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:15 Calculating atom density for H" + "T00 ERR ... 2024-8-23 5:33:12 Calculating atom density for H" ] }, { @@ -3317,10 +3298,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:15 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-23 5:33:12 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:15 Iteration 1 of 100" + "T00 ERR ... 2024-8-23 5:33:12 Iteration 1 of 100" ] }, { @@ -3328,11 +3309,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:16 Total Energy -550.085568308\r\n", - "T00 ERR ... 2024-8-16 5:18:16 DIIs error 0.199813686901\r\n", - "T00 ERR ... 2024-8-16 5:18:16 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-23 5:33:12 Total Energy -550.085568308\r\n", + "T00 ERR ... 2024-8-23 5:33:12 DIIs error 0.199813686901\r\n", + "T00 ERR ... 2024-8-23 5:33:12 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:16 Iteration 2 of 100" + "T00 ERR ... 2024-8-23 5:33:12 Iteration 2 of 100" ] }, { @@ -3340,11 +3321,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:16 Total Energy -550.149966224\r\n", - "T00 ERR ... 2024-8-16 5:18:16 DIIs error 0.1259487816\r\n", - "T00 ERR ... 2024-8-16 5:18:16 Delta Etot -0.0643979164378\r\n", + "T00 ERR ... 2024-8-23 5:33:12 Total Energy -550.149966224\r\n", + "T00 ERR ... 2024-8-23 5:33:12 DIIs error 0.1259487816\r\n", + "T00 ERR ... 2024-8-23 5:33:12 Delta Etot -0.0643979164363\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:16 Iteration 3 of 100" + "T00 ERR ... 2024-8-23 5:33:12 Iteration 3 of 100" ] }, { @@ -3352,11 +3333,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:16 Total Energy -550.183102233\r\n", - "T00 ERR ... 2024-8-16 5:18:16 DIIs error 0.0830856173014\r\n", - "T00 ERR ... 2024-8-16 5:18:16 Delta Etot -0.0331360088489\r\n", + "T00 ERR ... 2024-8-23 5:33:12 Total Energy -550.183102233\r\n", + "T00 ERR ... 2024-8-23 5:33:12 DIIs error 0.0830856173014\r\n", + "T00 ERR ... 2024-8-23 5:33:12 Delta Etot -0.0331360088483\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:16 Iteration 4 of 100" + "T00 ERR ... 2024-8-23 5:33:12 Iteration 4 of 100" ] }, { @@ -3364,11 +3345,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:16 Total Energy -550.248482102\r\n", - "T00 ERR ... 2024-8-16 5:18:16 DIIs error 0.0178593731331\r\n", - "T00 ERR ... 2024-8-16 5:18:16 Delta Etot -0.0653798694793\r\n", + "T00 ERR ... 2024-8-23 5:33:13 Total Energy -550.248482102\r\n", + "T00 ERR ... 2024-8-23 5:33:13 DIIs error 0.0178593731331\r\n", + "T00 ERR ... 2024-8-23 5:33:13 Delta Etot -0.06537986948\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:16 Iteration 5 of 100" + "T00 ERR ... 2024-8-23 5:33:13 Iteration 5 of 100" ] }, { @@ -3376,11 +3357,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:16 Total Energy -550.249359132\r\n", - "T00 ERR ... 2024-8-16 5:18:16 DIIs error 0.0151290032434\r\n", - "T00 ERR ... 2024-8-16 5:18:16 Delta Etot -0.000877030218021\r\n", + "T00 ERR ... 2024-8-23 5:33:13 Total Energy -550.249359132\r\n", + "T00 ERR ... 2024-8-23 5:33:13 DIIs error 0.0151290032434\r\n", + "T00 ERR ... 2024-8-23 5:33:13 Delta Etot -0.000877030219385\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:16 Iteration 6 of 100" + "T00 ERR ... 2024-8-23 5:33:13 Iteration 6 of 100" ] }, { @@ -3388,11 +3369,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:16 Total Energy -550.251505345\r\n", - "T00 ERR ... 2024-8-16 5:18:16 DIIs error 0.00316902860053\r\n", - "T00 ERR ... 2024-8-16 5:18:16 Delta Etot -0.00214621286511\r\n", + "T00 ERR ... 2024-8-23 5:33:13 Total Energy -550.251505345\r\n", + "T00 ERR ... 2024-8-23 5:33:13 DIIs error 0.00316902860096\r\n", + "T00 ERR ... 2024-8-23 5:33:13 Delta Etot -0.0021462128642\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:16 Iteration 7 of 100" + "T00 ERR ... 2024-8-23 5:33:13 Iteration 7 of 100" ] }, { @@ -3400,11 +3381,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:17 Total Energy -550.251335563\r\n", - "T00 ERR ... 2024-8-16 5:18:17 DIIs error 0.00439598524413\r\n", - "T00 ERR ... 2024-8-16 5:18:17 Delta Etot 0.000169782599528\r\n", + "T00 ERR ... 2024-8-23 5:33:13 Total Energy -550.251335563\r\n", + "T00 ERR ... 2024-8-23 5:33:13 DIIs error 0.00439598524437\r\n", + "T00 ERR ... 2024-8-23 5:33:13 Delta Etot 0.000169782597368\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:17 Iteration 8 of 100" + "T00 ERR ... 2024-8-23 5:33:13 Iteration 8 of 100" ] }, { @@ -3412,11 +3393,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:17 Total Energy -550.251637988\r\n", - "T00 ERR ... 2024-8-16 5:18:17 DIIs error 0.000892710693982\r\n", - "T00 ERR ... 2024-8-16 5:18:17 Delta Etot -0.000302425526456\r\n", + "T00 ERR ... 2024-8-23 5:33:13 Total Energy -550.251637988\r\n", + "T00 ERR ... 2024-8-23 5:33:13 DIIs error 0.000892710695832\r\n", + "T00 ERR ... 2024-8-23 5:33:13 Delta Etot -0.000302425522932\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:17 Iteration 9 of 100" + "T00 ERR ... 2024-8-23 5:33:13 Iteration 9 of 100" ] }, { @@ -3424,11 +3405,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:17 Total Energy -550.251646292\r\n", - "T00 ERR ... 2024-8-16 5:18:17 DIIs error 1.59060069475e-05\r\n", - "T00 ERR ... 2024-8-16 5:18:17 Delta Etot -8.30334897728e-06\r\n", + "T00 ERR ... 2024-8-23 5:33:13 Total Energy -550.251646292\r\n", + "T00 ERR ... 2024-8-23 5:33:13 DIIs error 1.59060069929e-05\r\n", + "T00 ERR ... 2024-8-23 5:33:13 Delta Etot -8.30334874991e-06\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:17 Iteration 10 of 100" + "T00 ERR ... 2024-8-23 5:33:13 Iteration 10 of 100" ] }, { @@ -3436,11 +3417,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:17 Total Energy -550.251646294\r\n", - "T00 ERR ... 2024-8-16 5:18:17 DIIs error 9.3290656187e-06\r\n", - "T00 ERR ... 2024-8-16 5:18:17 Delta Etot -2.0467041395e-09\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Total Energy -550.251646294\r\n", + "T00 ERR ... 2024-8-23 5:33:14 DIIs error 9.32906565406e-06\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Delta Etot -2.04772732104e-09\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:17 Iteration 11 of 100" + "T00 ERR ... 2024-8-23 5:33:14 Iteration 11 of 100" ] }, { @@ -3448,11 +3429,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:17 Total Energy -550.251646294\r\n", - "T00 ERR ... 2024-8-16 5:18:17 DIIs error 3.1917103738e-06\r\n", - "T00 ERR ... 2024-8-16 5:18:17 Delta Etot -7.31574800739e-10\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Total Energy -550.251646294\r\n", + "T00 ERR ... 2024-8-23 5:33:14 DIIs error 3.19171038107e-06\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Delta Etot -7.30665306037e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:17 Iteration 12 of 100" + "T00 ERR ... 2024-8-23 5:33:14 Iteration 12 of 100" ] }, { @@ -3460,11 +3441,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:17 Total Energy -550.251646295\r\n", - "T00 ERR ... 2024-8-16 5:18:17 DIIs error 3.41304248653e-07\r\n", - "T00 ERR ... 2024-8-16 5:18:17 Delta Etot -1.22099663713e-10\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Total Energy -550.251646295\r\n", + "T00 ERR ... 2024-8-23 5:33:14 DIIs error 3.41304247315e-07\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Delta Etot -1.23804966279e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:17 Iteration 13 of 100" + "T00 ERR ... 2024-8-23 5:33:14 Iteration 13 of 100" ] }, { @@ -3472,11 +3453,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Total Energy -550.251646295\r\n", - "T00 ERR ... 2024-8-16 5:18:18 DIIs error 2.12495313559e-07\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Delta Etot -5.00222085975e-12\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Total Energy -550.251646295\r\n", + "T00 ERR ... 2024-8-23 5:33:14 DIIs error 2.1249532468e-07\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Delta Etot -3.18323145621e-12\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:18 Iteration 14 of 100" + "T00 ERR ... 2024-8-23 5:33:14 Iteration 14 of 100" ] }, { @@ -3484,13 +3465,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Total Energy -550.251646295\r\n", - "T00 ERR ... 2024-8-16 5:18:18 DIIs error 2.27911898134e-08\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Delta Etot 6.8212102633e-13\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Total Energy has converged to 6.82121026e-13[Ha] after 14 iterations. DIIS error is converged up to 2.27911898e-08\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Final Single Point Energy -550.251646295 Ha\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Final Local Exc contribution -36.714180508 Ha\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Final Non Local Ex contribution -11.5452624665 Ha\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Total Energy -550.251646295\r\n", + "T00 ERR ... 2024-8-23 5:33:14 DIIs error 2.27911790095e-08\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Delta Etot -9.09494701773e-13\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Total Energy has converged to -9.09494702e-13[Ha] after 14 iterations. DIIS error is converged up to 2.2791179e-08\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Final Single Point Energy -550.251646295 Ha\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Final Local Exc contribution -36.714180508 Ha\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Final Non Local Ex contribution -11.5452624665 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -88.9723078261\r\n", @@ -3550,17 +3531,17 @@ "T00 ERR ... 54 0 +1.6255836440\r\n", "T00 ERR ... 55 0 +1.8651641973\r\n", "T00 ERR ... 56 0 +1.9759184857\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=-0.244286847414\r\n", "\t\t dy=0.0461309778124\r\n", "\t\t dz=-0.127185037772\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-16 5:18:18 DFT calculation took 6.027189612 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:18:18 RPA level range [0:56]\r\n", - "T00 ERR ... 2024-8-16 5:18:18 GW level range [0:56]\r\n", - "T00 ERR ... 2024-8-16 5:18:18 BSE level range occ[0:21] virt[22:56]\r\n", + "T00 ERR ... 2024-8-23 5:33:14 DFT calculation took 6.047151942 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:33:14 RPA level range [0:56]\r\n", + "T00 ERR ... 2024-8-23 5:33:14 GW level range [0:56]\r\n", + "T00 ERR ... 2024-8-23 5:33:14 BSE level range occ[0:21] virt[22:56]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-16 5:18:18 BSE Hamiltonian has size 1540x1540\r\n", + "T00 ERR ... 2024-8-23 5:33:14 BSE Hamiltonian has size 1540x1540\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -3575,9 +3556,9 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Using 4 threads\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-16 5:18:18 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-23 5:33:14 Using 4 threads\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-23 5:33:14 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 7.2498 5.9987 6.9816\r\n", "T00 ERR ... 1 C 8.3941 5.2905 7.2231\r\n", "T00 ERR ... 2 S 9.4238 6.1259 8.2255\r\n", @@ -3587,19 +3568,12 @@ "T00 ERR ... 6 H 8.6517 4.3152 6.8421\r\n", "T00 ERR ... 7 H 8.6666 8.2851 8.9679\r\n", "T00 ERR ... 8 H 6.4528 7.9674 7.5999\r\n", - "T00 ERR ... 2024-8-16 5:18:18 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Filled DFT Basis of size 57\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Loaded Auxbasis Set aux-def2-svp" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Filled Auxbasis of size 310\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Calculating Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-8-23 5:33:14 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Filled DFT Basis of size 57\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Filled Auxbasis of size 310\r\n", + "T00 ERR ... 2024-8-23 5:33:14 Calculating Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -3607,7 +3581,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Calculated Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-8-23 5:33:14 Calculated Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -3615,7 +3589,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-23 5:33:15 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -3623,10 +3597,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-16 5:18:18 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-16 5:18:18 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-23 5:33:15 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-23 5:33:15 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-23 5:33:15 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-23 5:33:15 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -3634,8 +3608,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:19 Not converged PQP states are:0\r\n", - "T00 ERR ... 2024-8-16 5:18:19 Increase the grid search interval\r\n", + "T00 ERR ... 2024-8-23 5:33:16 Not converged PQP states are:0\r\n", + "T00 ERR ... 2024-8-23 5:33:16 Increase the grid search interval\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.166652 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -88.9723 VXC = -4.8359 S-X = -7.2740 S-C = -11.0373 GWA = -102.4478\r\n", @@ -3702,8 +3676,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:19 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-16 5:18:19 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:33:16 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-23 5:33:16 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -102.447805 DQP = -102.447831 \r\n", "T00 ERR ... Level = 1 PQP = -10.513718 DQP = -10.514032 \r\n", @@ -3762,8 +3736,8 @@ "T00 ERR ... Level = 54 PQP = +1.829840 DQP = +1.835975 \r\n", "T00 ERR ... Level = 55 PQP = +2.146378 DQP = +2.156691 \r\n", "T00 ERR ... Level = 56 PQP = +2.208405 DQP = +2.233251 \r\n", - "T00 ERR ... 2024-8-16 5:18:19 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:18:19 GW calculation took 1.176986686 seconds." + "T00 ERR ... 2024-8-23 5:33:16 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:33:16 GW calculation took 1.185746121 seconds." ] }, { @@ -3771,12 +3745,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:19 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:18:19 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2024-8-16 5:18:19 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:18:19 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:18:19 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2024-8-16 5:18:19 iter\tSearch Space\tNorm" + "T00 ERR ... 2024-8-23 5:33:16 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:33:16 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2024-8-23 5:33:16 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:33:16 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:33:16 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2024-8-23 5:33:16 iter\tSearch Space\tNorm" ] }, { @@ -3784,7 +3758,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:19 0 200 \t 7.96e-02 \t 0.00% converged" + "T00 ERR ... 2024-8-23 5:33:16 0 200 \t 7.96e-02 \t 0.00% converged" ] }, { @@ -3792,7 +3766,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:20 1 310 \t 1.04e-02 \t 0.00% converged" + "T00 ERR ... 2024-8-23 5:33:16 1 310 \t 1.04e-02 \t 0.00% converged" ] }, { @@ -3800,7 +3774,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:21 2 420 \t 6.95e-04 \t 46.00% converged" + "T00 ERR ... 2024-8-23 5:33:17 2 420 \t 6.95e-04 \t 46.00% converged" ] }, { @@ -3808,12 +3782,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:23 3 482 \t 5.87e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:18:23 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:18:23-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:18:23- Davidson ran for 3.493661514secs.\r\n", - "T00 ERR ... 2024-8-16 5:18:23-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:18:23 Solved BSE for triplets " + "T00 ERR ... 2024-8-23 5:33:19 3 482 \t 5.87e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:33:19 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:33:19-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:33:19- Davidson ran for 3.057978596secs.\r\n", + "T00 ERR ... 2024-8-23 5:33:19-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:33:19 Solved BSE for triplets " ] }, { @@ -3828,19 +3802,19 @@ "T00 ERR ... T = 2 Omega = +4.700383803468 eV lamdba = +263.81 nm = +12.1069 = -7.4065\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 95.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 3 Omega = +6.160338379655 eV lamdba = +201.29 nm = +14.1197 = -7.9594\r\n", + "T00 ERR ... T = 3 Omega = +6.160338379654 eV lamdba = +201.29 nm = +14.1197 = -7.9594\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 62.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 4 Omega = +6.724265668359 eV lamdba = +184.41 nm = +14.2503 = -7.5260\r\n", + "T00 ERR ... T = 4 Omega = +6.724265668358 eV lamdba = +184.41 nm = +14.2503 = -7.5260\r\n", "T00 ERR ... HOMO-1 -> LUMO+2 : 69.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 5 Omega = +7.131417844208 eV lamdba = +173.88 nm = +13.8517 = -6.7203\r\n", + "T00 ERR ... T = 5 Omega = +7.131417844209 eV lamdba = +173.88 nm = +13.8517 = -6.7203\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 69.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 6 Omega = +7.260458423362 eV lamdba = +170.79 nm = +14.1685 = -6.9080\r\n", + "T00 ERR ... T = 6 Omega = +7.260458423363 eV lamdba = +170.79 nm = +14.1685 = -6.9080\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 71.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 7 Omega = +7.631543394234 eV lamdba = +162.48 nm = +14.5166 = -6.8850\r\n", + "T00 ERR ... T = 7 Omega = +7.631543394233 eV lamdba = +162.48 nm = +14.5166 = -6.8850\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 96.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 8 Omega = +8.432092313287 eV lamdba = +147.06 nm = +15.0741 = -6.6421\r\n", @@ -3849,7 +3823,7 @@ "T00 ERR ... T = 9 Omega = +8.739020767009 eV lamdba = +141.89 nm = +15.7259 = -6.9869\r\n", "T00 ERR ... HOMO-5 -> LUMO+0 : 89.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 10 Omega = +8.868063186399 eV lamdba = +139.83 nm = +16.9033 = -8.0353\r\n", + "T00 ERR ... T = 10 Omega = +8.868063186400 eV lamdba = +139.83 nm = +16.9033 = -8.0353\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 65.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 11 Omega = +8.895186988330 eV lamdba = +139.40 nm = +15.7561 = -6.8609\r\n", @@ -3857,50 +3831,50 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 12 Omega = +8.968190542032 eV lamdba = +138.27 nm = +15.4781 = -6.5099\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 13 Omega = +9.217862738058 eV lamdba = +134.52 nm = +16.1598 = -6.9420\r\n", + "T00 ERR ... T = 13 Omega = +9.217862738057 eV lamdba = +134.52 nm = +16.1598 = -6.9420\r\n", "T00 ERR ... HOMO-3 -> LUMO+0 : 74.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 14 Omega = +9.269886499161 eV lamdba = +133.77 nm = +16.1303 = -6.8604\r\n", + "T00 ERR ... T = 14 Omega = +9.269886499160 eV lamdba = +133.77 nm = +16.1303 = -6.8604\r\n", "T00 ERR ... HOMO-4 -> LUMO+0 : 59.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 15 Omega = +9.371990771595 eV lamdba = +132.31 nm = +15.3248 = -5.9528\r\n", "T00 ERR ... HOMO-1 -> LUMO+3 : 69.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 16 Omega = +9.884802814829 eV lamdba = +125.45 nm = +17.0629 = -7.1781\r\n", + "T00 ERR ... T = 16 Omega = +9.884802814828 eV lamdba = +125.45 nm = +17.0629 = -7.1781\r\n", "T00 ERR ... HOMO-6 -> LUMO+0 : 88.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 17 Omega = +10.108273903770 eV lamdba = +122.67 nm = +16.3849 = -6.2767\r\n", "T00 ERR ... HOMO-0 -> LUMO+5 : 84.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 18 Omega = +10.365480657144 eV lamdba = +119.63 nm = +16.6468 = -6.2813\r\n", + "T00 ERR ... T = 18 Omega = +10.365480657143 eV lamdba = +119.63 nm = +16.6468 = -6.2813\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 19 Omega = +10.842904490656 eV lamdba = +114.36 nm = +18.8301 = -7.9872\r\n", "T00 ERR ... HOMO-2 -> LUMO+4 : 50.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 20 Omega = +10.876356598948 eV lamdba = +114.01 nm = +17.9552 = -7.0788\r\n", + "T00 ERR ... T = 20 Omega = +10.876356598947 eV lamdba = +114.01 nm = +17.9552 = -7.0788\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 21 Omega = +10.898920646067 eV lamdba = +113.77 nm = +17.6234 = -6.7245\r\n", + "T00 ERR ... T = 21 Omega = +10.898920646066 eV lamdba = +113.77 nm = +17.6234 = -6.7245\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 22 Omega = +11.003482183133 eV lamdba = +112.69 nm = +17.1337 = -6.1302\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 23 Omega = +11.042506156233 eV lamdba = +112.29 nm = +17.8604 = -6.8179\r\n", + "T00 ERR ... T = 23 Omega = +11.042506156231 eV lamdba = +112.29 nm = +17.8604 = -6.8179\r\n", "T00 ERR ... HOMO-5 -> LUMO+2 : 69.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 24 Omega = +11.089905396534 eV lamdba = +111.81 nm = +17.2457 = -6.1558\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 25 Omega = +11.126230816245 eV lamdba = +111.45 nm = +18.3692 = -7.2430\r\n", + "T00 ERR ... T = 25 Omega = +11.126230816244 eV lamdba = +111.45 nm = +18.3692 = -7.2430\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 26 Omega = +11.331272108258 eV lamdba = +109.43 nm = +17.6818 = -6.3505\r\n", "T00 ERR ... HOMO-5 -> LUMO+1 : 50.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 27 Omega = +11.508735747248 eV lamdba = +107.74 nm = +18.6907 = -7.1819\r\n", + "T00 ERR ... T = 27 Omega = +11.508735747249 eV lamdba = +107.74 nm = +18.6907 = -7.1819\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 28 Omega = +11.618312094532 eV lamdba = +106.73 nm = +17.3404 = -5.7221\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 29 Omega = +11.704347183182 eV lamdba = +105.94 nm = +19.4985 = -7.7941\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 30 Omega = +11.711718958805 eV lamdba = +105.88 nm = +19.4826 = -7.7709\r\n", + "T00 ERR ... T = 30 Omega = +11.711718958806 eV lamdba = +105.88 nm = +19.4826 = -7.7709\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 31 Omega = +11.948416609506 eV lamdba = +103.78 nm = +17.5146 = -5.5662\r\n", "T00 ERR ... HOMO-1 -> LUMO+7 : 82.5%\r\n", @@ -3909,10 +3883,10 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 33 Omega = +12.157545907923 eV lamdba = +101.99 nm = +20.0727 = -7.9151\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 34 Omega = +12.211215681372 eV lamdba = +101.55 nm = +19.0990 = -6.8878\r\n", + "T00 ERR ... T = 34 Omega = +12.211215681371 eV lamdba = +101.55 nm = +19.0990 = -6.8878\r\n", "T00 ERR ... HOMO-6 -> LUMO+2 : 51.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 35 Omega = +12.260441434390 eV lamdba = +101.14 nm = +20.2778 = -8.0173\r\n", + "T00 ERR ... T = 35 Omega = +12.260441434391 eV lamdba = +101.14 nm = +20.2778 = -8.0173\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 36 Omega = +12.531466277602 eV lamdba = +98.95 nm = +19.3627 = -6.8312\r\n", "T00 ERR ... HOMO-6 -> LUMO+1 : 52.8%\r\n", @@ -3922,12 +3896,12 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 38 Omega = +12.850544800578 eV lamdba = +96.49 nm = +20.3996 = -7.5491\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 39 Omega = +13.150170832343 eV lamdba = +94.30 nm = +19.7722 = -6.6221\r\n", + "T00 ERR ... T = 39 Omega = +13.150170832344 eV lamdba = +94.30 nm = +19.7722 = -6.6221\r\n", "T00 ERR ... HOMO-0 -> LUMO+8 : 92.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 40 Omega = +13.189696254018 eV lamdba = +94.01 nm = +20.6157 = -7.4260\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 41 Omega = +13.242730669188 eV lamdba = +93.64 nm = +19.6448 = -6.4020\r\n", + "T00 ERR ... T = 41 Omega = +13.242730669189 eV lamdba = +93.64 nm = +19.6448 = -6.4020\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 42 Omega = +13.364411234682 eV lamdba = +92.78 nm = +19.6325 = -6.2681\r\n", "T00 ERR ... HOMO-7 -> LUMO+0 : 69.5%\r\n", @@ -3935,14 +3909,14 @@ "T00 ERR ... T = 43 Omega = +13.573118670495 eV lamdba = +91.36 nm = +19.5459 = -5.9728\r\n", "T00 ERR ... HOMO-2 -> LUMO+5 : 77.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 44 Omega = +13.748499637785 eV lamdba = +90.19 nm = +19.6110 = -5.8625\r\n", + "T00 ERR ... T = 44 Omega = +13.748499637786 eV lamdba = +90.19 nm = +19.6110 = -5.8625\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 45 Omega = +13.762662140950 eV lamdba = +90.10 nm = +20.6509 = -6.8883\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 46 Omega = +14.000547357805 eV lamdba = +88.57 nm = +20.7157 = -6.7152\r\n", + "T00 ERR ... T = 46 Omega = +14.000547357804 eV lamdba = +88.57 nm = +20.7157 = -6.7152\r\n", "T00 ERR ... HOMO-8 -> LUMO+0 : 82.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 47 Omega = +14.073023204442 eV lamdba = +88.11 nm = +20.5653 = -6.4922\r\n", + "T00 ERR ... T = 47 Omega = +14.073023204441 eV lamdba = +88.11 nm = +20.5653 = -6.4922\r\n", "T00 ERR ... HOMO-6 -> LUMO+4 : 57.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 48 Omega = +14.089537874401 eV lamdba = +88.01 nm = +20.9462 = -6.8566\r\n", @@ -3952,16 +3926,16 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 50 Omega = +14.446504635648 eV lamdba = +85.83 nm = +20.2223 = -5.7758\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 51 Omega = +14.787761888354 eV lamdba = +83.85 nm = +20.5852 = -5.7974\r\n", + "T00 ERR ... T = 51 Omega = +14.787761888355 eV lamdba = +83.85 nm = +20.5852 = -5.7974\r\n", "T00 ERR ... HOMO-5 -> LUMO+5 : 85.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 52 Omega = +14.799274070729 eV lamdba = +83.79 nm = +20.6763 = -5.8770\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 53 Omega = +14.899144998368 eV lamdba = +83.23 nm = +20.7519 = -5.8527\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 54 Omega = +14.911865306675 eV lamdba = +83.16 nm = +21.5240 = -6.6121\r\n", + "T00 ERR ... T = 54 Omega = +14.911865306676 eV lamdba = +83.16 nm = +21.5240 = -6.6121\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 55 Omega = +15.023612400471 eV lamdba = +82.54 nm = +21.7553 = -6.7317\r\n", + "T00 ERR ... T = 55 Omega = +15.023612400470 eV lamdba = +82.54 nm = +21.7553 = -6.7317\r\n", "T00 ERR ... HOMO-7 -> LUMO+2 : 67.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 56 Omega = +15.096982424194 eV lamdba = +82.14 nm = +21.5109 = -6.4140\r\n", @@ -3972,7 +3946,7 @@ "T00 ERR ... T = 58 Omega = +15.418273188636 eV lamdba = +80.42 nm = +21.6049 = -6.1867\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 72.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 59 Omega = +15.445957717727 eV lamdba = +80.28 nm = +22.0825 = -6.6365\r\n", + "T00 ERR ... T = 59 Omega = +15.445957717728 eV lamdba = +80.28 nm = +22.0825 = -6.6365\r\n", "T00 ERR ... HOMO-7 -> LUMO+1 : 54.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 60 Omega = +15.702647139990 eV lamdba = +78.97 nm = +21.2964 = -5.5938\r\n", @@ -3985,19 +3959,19 @@ "T00 ERR ... T = 63 Omega = +15.887784443830 eV lamdba = +78.05 nm = +21.9590 = -6.0713\r\n", "T00 ERR ... HOMO-4 -> LUMO+7 : 53.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 64 Omega = +15.927972286889 eV lamdba = +77.85 nm = +22.8412 = -6.9133\r\n", + "T00 ERR ... T = 64 Omega = +15.927972286890 eV lamdba = +77.85 nm = +22.8412 = -6.9133\r\n", "T00 ERR ... HOMO-2 -> LUMO+8 : 84.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 65 Omega = +16.046005198006 eV lamdba = +77.28 nm = +22.2909 = -6.2448\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 66 Omega = +16.242258888106 eV lamdba = +76.34 nm = +22.9788 = -6.7366\r\n", + "T00 ERR ... T = 66 Omega = +16.242258888105 eV lamdba = +76.34 nm = +22.9788 = -6.7366\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 67 Omega = +16.320942318622 eV lamdba = +75.98 nm = +23.0225 = -6.7016\r\n", + "T00 ERR ... T = 67 Omega = +16.320942318623 eV lamdba = +75.98 nm = +23.0225 = -6.7016\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 68 Omega = +16.463292257125 eV lamdba = +75.32 nm = +22.6421 = -6.1788\r\n", "T00 ERR ... HOMO-6 -> LUMO+7 : 55.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 69 Omega = +16.574264452736 eV lamdba = +74.81 nm = +24.0419 = -7.4677\r\n", + "T00 ERR ... T = 69 Omega = +16.574264452735 eV lamdba = +74.81 nm = +24.0419 = -7.4677\r\n", "T00 ERR ... HOMO-1 -> LUMO+10 : 80.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 70 Omega = +16.598967393836 eV lamdba = +74.70 nm = +23.0431 = -6.4442\r\n", @@ -4011,14 +3985,14 @@ "T00 ERR ... T = 73 Omega = +17.131114659346 eV lamdba = +72.38 nm = +23.5008 = -6.3697\r\n", "T00 ERR ... HOMO-7 -> LUMO+4 : 52.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 74 Omega = +17.162778797201 eV lamdba = +72.25 nm = +24.1407 = -6.9780\r\n", + "T00 ERR ... T = 74 Omega = +17.162778797202 eV lamdba = +72.25 nm = +24.1407 = -6.9780\r\n", "T00 ERR ... HOMO-5 -> LUMO+8 : 54.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 75 Omega = +17.355343441572 eV lamdba = +71.45 nm = +23.3563 = -6.0009\r\n", + "T00 ERR ... T = 75 Omega = +17.355343441573 eV lamdba = +71.45 nm = +23.3563 = -6.0009\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 76 Omega = +17.397706210722 eV lamdba = +71.27 nm = +24.2158 = -6.8181\r\n", + "T00 ERR ... T = 76 Omega = +17.397706210723 eV lamdba = +71.27 nm = +24.2158 = -6.8181\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 77 Omega = +17.457811589558 eV lamdba = +71.03 nm = +23.9638 = -6.5059\r\n", + "T00 ERR ... T = 77 Omega = +17.457811589559 eV lamdba = +71.03 nm = +23.9638 = -6.5059\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 78 Omega = +17.605477532238 eV lamdba = +70.43 nm = +24.6710 = -7.0655\r\n", "T00 ERR ... \r\n", @@ -4026,7 +4000,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 80 Omega = +18.132657928380 eV lamdba = +68.38 nm = +24.5860 = -6.4533\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 81 Omega = +18.196865665537 eV lamdba = +68.14 nm = +24.4517 = -6.2548\r\n", + "T00 ERR ... T = 81 Omega = +18.196865665538 eV lamdba = +68.14 nm = +24.4517 = -6.2548\r\n", "T00 ERR ... HOMO-0 -> LUMO+11 : 62.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 82 Omega = +18.214602516957 eV lamdba = +68.08 nm = +25.1588 = -6.9442\r\n", @@ -4040,11 +4014,11 @@ "T00 ERR ... T = 85 Omega = +18.435237257632 eV lamdba = +67.26 nm = +25.1407 = -6.7055\r\n", "T00 ERR ... HOMO-1 -> LUMO+11 : 56.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 86 Omega = +18.501699434417 eV lamdba = +67.02 nm = +26.2721 = -7.7704\r\n", + "T00 ERR ... T = 86 Omega = +18.501699434416 eV lamdba = +67.02 nm = +26.2721 = -7.7704\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 87 Omega = +18.523702134460 eV lamdba = +66.94 nm = +25.2808 = -6.7571\r\n", + "T00 ERR ... T = 87 Omega = +18.523702134461 eV lamdba = +66.94 nm = +25.2808 = -6.7571\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 88 Omega = +18.622429940185 eV lamdba = +66.59 nm = +24.8507 = -6.2283\r\n", + "T00 ERR ... T = 88 Omega = +18.622429940186 eV lamdba = +66.59 nm = +24.8507 = -6.2283\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 89 Omega = +18.628712152280 eV lamdba = +66.56 nm = +25.4731 = -6.8444\r\n", "T00 ERR ... HOMO-11 -> LUMO+0 : 92.8%\r\n", @@ -4064,23 +4038,23 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 96 Omega = +19.625262453691 eV lamdba = +63.18 nm = +25.8605 = -6.2353\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 97 Omega = +19.802692387603 eV lamdba = +62.62 nm = +26.1547 = -6.3520\r\n", + "T00 ERR ... T = 97 Omega = +19.802692387602 eV lamdba = +62.62 nm = +26.1547 = -6.3520\r\n", "T00 ERR ... HOMO-0 -> LUMO+12 : 88.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 98 Omega = +19.849919455285 eV lamdba = +62.47 nm = +25.6859 = -5.8360\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 99 Omega = +19.892712469765 eV lamdba = +62.33 nm = +26.9051 = -7.0124\r\n", + "T00 ERR ... T = 99 Omega = +19.892712469764 eV lamdba = +62.33 nm = +26.9051 = -7.0124\r\n", "T00 ERR ... HOMO-0 -> LUMO+14 : 51.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 100 Omega = +20.092955330632 eV lamdba = +61.71 nm = +27.0528 = -6.9599\r\n", "T00 ERR ... HOMO-1 -> LUMO+13 : 85.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:23 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-16 5:18:23 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2024-8-16 5:18:23 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-16 5:18:23 DPR Correction\r\n", - "T00 ERR ... 2024-8-16 5:18:23 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2024-8-16 5:18:23 iter\tSearch Space\tNorm" + "T00 ERR ... 2024-8-23 5:33:19 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-23 5:33:19 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2024-8-23 5:33:19 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-23 5:33:19 DPR Correction\r\n", + "T00 ERR ... 2024-8-23 5:33:19 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2024-8-23 5:33:19 iter\tSearch Space\tNorm" ] }, { @@ -4088,7 +4062,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:23 0 200 \t 2.29e-01 \t 0.00% converged" + "T00 ERR ... 2024-8-23 5:33:19 0 200 \t 2.29e-01 \t 0.00% converged" ] }, { @@ -4096,7 +4070,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:24 1 310 \t 1.38e-02 \t 0.00% converged" + "T00 ERR ... 2024-8-23 5:33:20 1 310 \t 1.38e-02 \t 0.00% converged" ] }, { @@ -4104,7 +4078,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:25 2 420 \t 8.44e-04 \t 47.00% converged" + "T00 ERR ... 2024-8-23 5:33:21 2 420 \t 8.44e-04 \t 47.00% converged" ] }, { @@ -4112,12 +4086,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-16 5:18:26 3 480 \t 5.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-16 5:18:26 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-16 5:18:26-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:18:26- Davidson ran for 3.537961647secs.\r\n", - "T00 ERR ... 2024-8-16 5:18:26-----------------------------------\r\n", - "T00 ERR ... 2024-8-16 5:18:26 Solved BSE for singlets " + "T00 ERR ... 2024-8-23 5:33:22 3 480 \t 5.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-23 5:33:22 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-23 5:33:22-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:33:22- Davidson ran for 3.522050079secs.\r\n", + "T00 ERR ... 2024-8-23 5:33:22-----------------------------------\r\n", + "T00 ERR ... 2024-8-23 5:33:22 Solved BSE for singlets " ] }, { @@ -4127,43 +4101,43 @@ "\r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +6.277221403724 eV lamdba = +197.54 nm = +12.4903 = +0.6283 = -6.8413\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.7165 dy = +0.1500 dz = -0.3083 |d|^2 = +0.6309 f = +0.0970\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.7165 dy = -0.1500 dz = +0.3083 |d|^2 = +0.6309 f = +0.0970\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 86.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 2 Omega = +6.462618815467 eV lamdba = +191.87 nm = +12.6537 = +1.1601 = -7.3512\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0107 dy = +0.7136 dz = +0.3760 |d|^2 = +0.6507 f = +0.1030\r\n", + "T00 ERR ... S = 2 Omega = +6.462618815466 eV lamdba = +191.87 nm = +12.6537 = +1.1601 = -7.3512\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0107 dy = -0.7136 dz = -0.3760 |d|^2 = +0.6507 f = +0.1030\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 95.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 3 Omega = +7.602964057432 eV lamdba = +163.09 nm = +13.7960 = +0.3267 = -6.5198\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0391 dy = -0.0062 dz = -0.0029 |d|^2 = +0.0016 f = +0.0003\r\n", + "T00 ERR ... S = 3 Omega = +7.602964057433 eV lamdba = +163.09 nm = +13.7960 = +0.3267 = -6.5198\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0391 dy = +0.0062 dz = +0.0029 |d|^2 = +0.0016 f = +0.0003\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 66.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 4 Omega = +7.686029367837 eV lamdba = +161.33 nm = +14.0718 = +0.3739 = -6.7596\r\n", + "T00 ERR ... S = 4 Omega = +7.686029367838 eV lamdba = +161.33 nm = +14.0718 = +0.3739 = -6.7596\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0033 dy = -0.0172 dz = -0.0104 |d|^2 = +0.0004 f = +0.0001\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 67.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 5 Omega = +8.213989300136 eV lamdba = +150.96 nm = +14.5502 = +0.5077 = -6.8440\r\n", + "T00 ERR ... S = 5 Omega = +8.213989300135 eV lamdba = +150.96 nm = +14.5502 = +0.5077 = -6.8440\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1022 dy = -0.1049 dz = +0.1982 |d|^2 = +0.0607 f = +0.0122\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 95.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 6 Omega = +8.428089555984 eV lamdba = +147.13 nm = +14.6174 = +1.0261 = -7.2154\r\n", + "T00 ERR ... S = 6 Omega = +8.428089555983 eV lamdba = +147.13 nm = +14.6174 = +1.0261 = -7.2154\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +1.0736 dy = -0.2474 dz = +0.4487 |d|^2 = +1.4152 f = +0.2922\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 53.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 7 Omega = +8.639968781551 eV lamdba = +143.52 nm = +14.6430 = +0.8884 = -6.8914\r\n", + "T00 ERR ... S = 7 Omega = +8.639968781550 eV lamdba = +143.52 nm = +14.6430 = +0.8884 = -6.8914\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0075 dy = +0.5999 dz = +0.3213 |d|^2 = +0.4632 f = +0.0980\r\n", "T00 ERR ... HOMO-1 -> LUMO+2 : 63.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 8 Omega = +8.950120029683 eV lamdba = +138.55 nm = +14.9652 = +0.3384 = -6.3535\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0000 dy = +0.0043 dz = -0.0021 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 8 Omega = +8.950120029684 eV lamdba = +138.55 nm = +14.9652 = +0.3384 = -6.3535\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0000 dy = -0.0043 dz = +0.0021 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+3 : 72.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +9.225926971429 eV lamdba = +134.40 nm = +15.3544 = +0.1231 = -6.2517\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0028 dy = +0.0030 dz = +0.0033 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+4 : 67.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 10 Omega = +9.438749684362 eV lamdba = +131.37 nm = +15.1603 = +0.1727 = -5.8942\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0553 dy = +0.0532 dz = -0.0903 |d|^2 = +0.0140 f = +0.0032\r\n", + "T00 ERR ... S = 10 Omega = +9.438749684363 eV lamdba = +131.37 nm = +15.1603 = +0.1727 = -5.8942\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0553 dy = -0.0532 dz = +0.0903 |d|^2 = +0.0140 f = +0.0032\r\n", "T00 ERR ... HOMO-1 -> LUMO+3 : 85.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 11 Omega = +9.562906736021 eV lamdba = +129.67 nm = +16.1006 = +0.2927 = -6.8303\r\n", @@ -4175,7 +4149,7 @@ "T00 ERR ... HOMO-4 -> LUMO+0 : 65.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 13 Omega = +9.808473575547 eV lamdba = +126.42 nm = +15.7917 = +0.4796 = -6.4629\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0704 dy = +0.0729 dz = -0.1328 |d|^2 = +0.0279 f = +0.0067\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0704 dy = -0.0729 dz = +0.1328 |d|^2 = +0.0279 f = +0.0067\r\n", "T00 ERR ... HOMO-1 -> LUMO+4 : 88.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 14 Omega = +10.164272538702 eV lamdba = +122.00 nm = +16.4605 = +1.1615 = -7.4578\r\n", @@ -4186,64 +4160,64 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0112 dy = -0.0125 dz = -0.0014 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... HOMO-6 -> LUMO+0 : 84.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 16 Omega = +10.516335512755 eV lamdba = +117.91 nm = +16.6203 = +0.1302 = -6.2341\r\n", + "T00 ERR ... S = 16 Omega = +10.516335512753 eV lamdba = +117.91 nm = +16.6203 = +0.1302 = -6.2341\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0026 dy = -0.0420 dz = -0.0186 |d|^2 = +0.0021 f = +0.0005\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 57.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 17 Omega = +10.536382573689 eV lamdba = +117.69 nm = +16.2579 = +0.3076 = -6.0291\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0036 dy = -0.0147 dz = +0.0050 |d|^2 = +0.0003 f = +0.0001\r\n", + "T00 ERR ... S = 17 Omega = +10.536382573690 eV lamdba = +117.69 nm = +16.2579 = +0.3076 = -6.0291\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0036 dy = +0.0147 dz = -0.0050 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... HOMO-0 -> LUMO+5 : 90.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 18 Omega = +10.952134699056 eV lamdba = +113.22 nm = +17.1530 = +1.1853 = -7.3861\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0073 dy = +0.8963 dz = +0.4817 |d|^2 = +1.0355 f = +0.2778\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 65.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 19 Omega = +11.108263548522 eV lamdba = +111.63 nm = +16.5456 = +0.0517 = -5.4890\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0022 dy = +0.0027 dz = -0.0117 |d|^2 = +0.0001 f = +0.0000\r\n", + "T00 ERR ... S = 19 Omega = +11.108263548523 eV lamdba = +111.63 nm = +16.5456 = +0.0517 = -5.4890\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0022 dy = -0.0027 dz = +0.0117 |d|^2 = +0.0001 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+5 : 95.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 20 Omega = +11.322889663395 eV lamdba = +109.51 nm = +17.1874 = +0.2003 = -6.0648\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0267 dy = -0.0277 dz = +0.0649 |d|^2 = +0.0057 f = +0.0016\r\n", "T00 ERR ... HOMO-0 -> LUMO+6 : 78.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 21 Omega = +11.394506015160 eV lamdba = +108.82 nm = +18.2516 = +0.4272 = -7.2843\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0027 dy = +0.0200 dz = +0.0130 |d|^2 = +0.0006 f = +0.0002\r\n", + "T00 ERR ... S = 21 Omega = +11.394506015159 eV lamdba = +108.82 nm = +18.2516 = +0.4272 = -7.2843\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0027 dy = -0.0200 dz = -0.0130 |d|^2 = +0.0006 f = +0.0002\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 22 Omega = +11.607925466269 eV lamdba = +106.82 nm = +17.3130 = +0.3574 = -6.0625\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0144 dy = -0.0185 dz = +0.0251 |d|^2 = +0.0012 f = +0.0003\r\n", "T00 ERR ... HOMO-0 -> LUMO+7 : 79.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 23 Omega = +11.662795963858 eV lamdba = +106.32 nm = +17.9567 = +0.3447 = -6.6385\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0123 dy = -0.0113 dz = -0.0176 |d|^2 = +0.0006 f = +0.0002\r\n", + "T00 ERR ... S = 23 Omega = +11.662795963859 eV lamdba = +106.32 nm = +17.9567 = +0.3447 = -6.6385\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0123 dy = +0.0113 dz = +0.0176 |d|^2 = +0.0006 f = +0.0002\r\n", "T00 ERR ... HOMO-5 -> LUMO+1 : 62.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 24 Omega = +11.756860002567 eV lamdba = +105.47 nm = +18.1405 = +0.4432 = -6.8268\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0834 dy = -0.0943 dz = +0.1890 |d|^2 = +0.0515 f = +0.0148\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0834 dy = +0.0943 dz = -0.1890 |d|^2 = +0.0515 f = +0.0148\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 25 Omega = +11.901558729543 eV lamdba = +104.19 nm = +17.3294 = +0.2544 = -5.6823\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0150 dy = -0.0235 dz = +0.0264 |d|^2 = +0.0015 f = +0.0004\r\n", "T00 ERR ... HOMO-1 -> LUMO+6 : 79.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 26 Omega = +12.037040775789 eV lamdba = +103.02 nm = +18.0261 = +0.4450 = -6.4341\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0131 dy = -0.0147 dz = +0.0028 |d|^2 = +0.0004 f = +0.0001\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0131 dy = +0.0147 dz = -0.0028 |d|^2 = +0.0004 f = +0.0001\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 53.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 27 Omega = +12.112288296279 eV lamdba = +102.38 nm = +18.4099 = +0.7554 = -7.0530\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0000 dy = -0.1628 dz = -0.0990 |d|^2 = +0.0363 f = +0.0108\r\n", + "T00 ERR ... S = 27 Omega = +12.112288296278 eV lamdba = +102.38 nm = +18.4099 = +0.7554 = -7.0530\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0000 dy = +0.1628 dz = +0.0990 |d|^2 = +0.0363 f = +0.0108\r\n", "T00 ERR ... HOMO-5 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 28 Omega = +12.150320215135 eV lamdba = +102.05 nm = +17.6356 = +0.1925 = -5.6778\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0618 dy = -0.0845 dz = +0.1210 |d|^2 = +0.0256 f = +0.0076\r\n", + "T00 ERR ... S = 28 Omega = +12.150320215136 eV lamdba = +102.05 nm = +17.6356 = +0.1925 = -5.6778\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0618 dy = +0.0845 dz = -0.1210 |d|^2 = +0.0256 f = +0.0076\r\n", "T00 ERR ... HOMO-1 -> LUMO+7 : 90.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 29 Omega = +12.369737882800 eV lamdba = +100.24 nm = +18.4381 = +0.3373 = -6.4057\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0168 dy = -0.1299 dz = -0.0784 |d|^2 = +0.0233 f = +0.0071\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0168 dy = +0.1299 dz = +0.0784 |d|^2 = +0.0233 f = +0.0071\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 30 Omega = +12.443950433077 eV lamdba = +99.65 nm = +18.1232 = +0.3008 = -5.9801\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2044 dy = +0.0526 dz = -0.0840 |d|^2 = +0.0516 f = +0.0157\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.2044 dy = -0.0526 dz = +0.0840 |d|^2 = +0.0516 f = +0.0157\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 31 Omega = +12.548577041962 eV lamdba = +98.82 nm = +19.0420 = +0.2881 = -6.7816\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0165 dy = +0.0300 dz = -0.0644 |d|^2 = +0.0053 f = +0.0016\r\n", + "T00 ERR ... S = 31 Omega = +12.548577041961 eV lamdba = +98.82 nm = +19.0420 = +0.2881 = -6.7816\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0165 dy = -0.0300 dz = +0.0644 |d|^2 = +0.0053 f = +0.0016\r\n", "T00 ERR ... HOMO-6 -> LUMO+2 : 60.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 32 Omega = +12.976553297250 eV lamdba = +95.56 nm = +18.9763 = +0.5347 = -6.5344\r\n", @@ -4253,21 +4227,21 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -1.0327 dy = +0.2502 dz = -0.4241 |d|^2 = +1.3090 f = +0.4235\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 34 Omega = +13.275217384894 eV lamdba = +93.41 nm = +19.3090 = +0.3481 = -6.3819\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0382 dy = +0.0228 dz = -0.0967 |d|^2 = +0.0113 f = +0.0037\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0382 dy = -0.0228 dz = +0.0967 |d|^2 = +0.0113 f = +0.0037\r\n", "T00 ERR ... HOMO-5 -> LUMO+3 : 54.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 35 Omega = +13.560399064694 eV lamdba = +91.44 nm = +19.5229 = +0.1776 = -6.1401\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0087 dy = -0.0341 dz = +0.1210 |d|^2 = +0.0159 f = +0.0053\r\n", "T00 ERR ... HOMO-7 -> LUMO+0 : 58.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 36 Omega = +13.599049754538 eV lamdba = +91.18 nm = +19.7704 = +0.3681 = -6.5395\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0070 dy = -0.0147 dz = -0.0015 |d|^2 = +0.0003 f = +0.0001\r\n", + "T00 ERR ... S = 36 Omega = +13.599049754540 eV lamdba = +91.18 nm = +19.7704 = +0.3681 = -6.5395\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0070 dy = +0.0147 dz = +0.0015 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... HOMO-0 -> LUMO+8 : 97.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 37 Omega = +13.606935903296 eV lamdba = +91.13 nm = +19.3205 = +0.4711 = -6.1847\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0825 dy = +0.2668 dz = +0.0796 |d|^2 = +0.0843 f = +0.0281\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 38 Omega = +13.693115965999 eV lamdba = +90.56 nm = +19.4279 = +0.6066 = -6.3413\r\n", + "T00 ERR ... S = 38 Omega = +13.693115966000 eV lamdba = +90.56 nm = +19.4279 = +0.6066 = -6.3413\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6668 dy = +0.0795 dz = -0.2459 |d|^2 = +0.5114 f = +0.1716\r\n", "T00 ERR ... HOMO-3 -> LUMO+3 : 66.3%\r\n", "T00 ERR ... \r\n", @@ -4275,34 +4249,34 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0132 dy = -0.0935 dz = +0.2304 |d|^2 = +0.0620 f = +0.0208\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 40 Omega = +13.887476927376 eV lamdba = +89.29 nm = +19.3568 = +0.2959 = -5.7653\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0103 dy = -0.2710 dz = -0.1354 |d|^2 = +0.0919 f = +0.0313\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0103 dy = +0.2710 dz = +0.1354 |d|^2 = +0.0919 f = +0.0313\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 41 Omega = +13.959330130470 eV lamdba = +88.83 nm = +19.8859 = +0.2090 = -6.1355\r\n", + "T00 ERR ... S = 41 Omega = +13.959330130471 eV lamdba = +88.83 nm = +19.8859 = +0.2090 = -6.1355\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0366 dy = +0.0150 dz = +0.0082 |d|^2 = +0.0016 f = +0.0006\r\n", "T00 ERR ... HOMO-1 -> LUMO+8 : 76.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 42 Omega = +14.137623956323 eV lamdba = +87.71 nm = +20.0551 = +0.5871 = -6.5045\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +1.0766 dy = -0.2209 dz = +0.4702 |d|^2 = +1.4289 f = +0.4949\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -1.0766 dy = +0.2209 dz = -0.4702 |d|^2 = +1.4289 f = +0.4949\r\n", "T00 ERR ... HOMO-3 -> LUMO+4 : 65.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 43 Omega = +14.263535336240 eV lamdba = +86.93 nm = +20.1826 = +0.7262 = -6.6452\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0600 dy = +0.7692 dz = +0.4404 |d|^2 = +0.7892 f = +0.2758\r\n", "T00 ERR ... HOMO-4 -> LUMO+4 : 62.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 44 Omega = +14.426650670781 eV lamdba = +85.95 nm = +20.4878 = +0.9303 = -6.9914\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0423 dy = +1.3762 dz = +0.7543 |d|^2 = +2.4649 f = +0.8712\r\n", + "T00 ERR ... S = 44 Omega = +14.426650670780 eV lamdba = +85.95 nm = +20.4878 = +0.9303 = -6.9914\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0423 dy = -1.3762 dz = -0.7543 |d|^2 = +2.4649 f = +0.8712\r\n", "T00 ERR ... HOMO-6 -> LUMO+3 : 60.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 45 Omega = +14.592853690429 eV lamdba = +84.97 nm = +20.8169 = +0.3343 = -6.5583\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0202 dy = +0.0146 dz = -0.0140 |d|^2 = +0.0008 f = +0.0003\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0202 dy = -0.0146 dz = +0.0140 |d|^2 = +0.0008 f = +0.0003\r\n", "T00 ERR ... HOMO-9 -> LUMO+0 : 74.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 46 Omega = +14.691717588702 eV lamdba = +84.40 nm = +19.9718 = +0.2324 = -5.5125\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0618 dy = +0.2486 dz = +0.0979 |d|^2 = +0.0752 f = +0.0271\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0618 dy = -0.2486 dz = -0.0979 |d|^2 = +0.0752 f = +0.0271\r\n", "T00 ERR ... HOMO-2 -> LUMO+6 : 78.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 47 Omega = +14.864091648669 eV lamdba = +83.42 nm = +20.7752 = +0.6354 = -6.5465\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0388 dy = +0.8148 dz = +0.4023 |d|^2 = +0.8273 f = +0.3013\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0388 dy = -0.8148 dz = -0.4023 |d|^2 = +0.8273 f = +0.3013\r\n", "T00 ERR ... HOMO-6 -> LUMO+4 : 54.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 48 Omega = +14.882187874598 eV lamdba = +83.32 nm = +20.2671 = +0.3229 = -5.7077\r\n", @@ -4310,20 +4284,20 @@ "T00 ERR ... HOMO-2 -> LUMO+7 : 84.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 49 Omega = +14.928613007808 eV lamdba = +83.06 nm = +20.9576 = +0.4786 = -6.5076\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1771 dy = -0.1686 dz = +0.3305 |d|^2 = +0.1690 f = +0.0618\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1771 dy = +0.1686 dz = -0.3305 |d|^2 = +0.1690 f = +0.0618\r\n", "T00 ERR ... HOMO-8 -> LUMO+0 : 53.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 50 Omega = +14.973168211413 eV lamdba = +82.81 nm = +20.5399 = +0.1903 = -5.7571\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0835 dy = -0.0422 dz = +0.1304 |d|^2 = +0.0258 f = +0.0094\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0835 dy = +0.0422 dz = -0.1304 |d|^2 = +0.0258 f = +0.0094\r\n", "T00 ERR ... HOMO-5 -> LUMO+5 : 84.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 51 Omega = +15.305042766791 eV lamdba = +81.02 nm = +20.8843 = +0.4161 = -5.9954\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1176 dy = -0.3718 dz = -0.1336 |d|^2 = +0.1699 f = +0.0637\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1176 dy = +0.3718 dz = +0.1336 |d|^2 = +0.1699 f = +0.0637\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 52 Omega = +15.316311114507 eV lamdba = +80.96 nm = +20.9096 = +0.3832 = -5.9764\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4515 dy = +0.0009 dz = -0.2445 |d|^2 = +0.2637 f = +0.0989\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 53 Omega = +15.407588894007 eV lamdba = +80.48 nm = +21.8081 = +0.3376 = -6.7381\r\n", + "T00 ERR ... S = 53 Omega = +15.407588894006 eV lamdba = +80.48 nm = +21.8081 = +0.3376 = -6.7381\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0135 dy = -0.0022 dz = +0.0533 |d|^2 = +0.0030 f = +0.0011\r\n", "T00 ERR ... HOMO-7 -> LUMO+2 : 64.0%\r\n", "T00 ERR ... \r\n", @@ -4331,26 +4305,26 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1188 dy = -0.1284 dz = +0.2215 |d|^2 = +0.0797 f = +0.0301\r\n", "T00 ERR ... HOMO-0 -> LUMO+9 : 77.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 55 Omega = +15.617223788022 eV lamdba = +79.40 nm = +21.5720 = +0.8477 = -6.8025\r\n", + "T00 ERR ... S = 55 Omega = +15.617223788023 eV lamdba = +79.40 nm = +21.5720 = +0.8477 = -6.8025\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0880 dy = +1.2557 dz = +0.6227 |d|^2 = +1.9724 f = +0.7547\r\n", "T00 ERR ... HOMO-3 -> LUMO+6 : 55.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 56 Omega = +15.776849875525 eV lamdba = +78.60 nm = +21.5868 = +0.1571 = -5.9670\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0173 dy = +0.0565 dz = +0.0177 |d|^2 = +0.0038 f = +0.0015\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0173 dy = -0.0565 dz = -0.0177 |d|^2 = +0.0038 f = +0.0015\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 65.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 57 Omega = +15.903027841707 eV lamdba = +77.97 nm = +21.4759 = +0.4101 = -5.9829\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1622 dy = -0.0049 dz = +0.0348 |d|^2 = +0.0275 f = +0.0107\r\n", "T00 ERR ... HOMO-5 -> LUMO+6 : 53.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 58 Omega = +15.928636719951 eV lamdba = +77.85 nm = +21.6431 = +0.6451 = -6.3596\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5481 dy = -0.1608 dz = +0.2226 |d|^2 = +0.3758 f = +0.1467\r\n", + "T00 ERR ... S = 58 Omega = +15.928636719952 eV lamdba = +77.85 nm = +21.6431 = +0.6451 = -6.3596\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5481 dy = +0.1608 dz = -0.2226 |d|^2 = +0.3758 f = +0.1467\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 59 Omega = +16.161317413482 eV lamdba = +76.73 nm = +21.6726 = +0.3120 = -5.8233\r\n", + "T00 ERR ... S = 59 Omega = +16.161317413483 eV lamdba = +76.73 nm = +21.6726 = +0.3120 = -5.8233\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0397 dy = -0.2694 dz = +0.0638 |d|^2 = +0.0782 f = +0.0310\r\n", "T00 ERR ... HOMO-5 -> LUMO+7 : 59.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 60 Omega = +16.165981716058 eV lamdba = +76.70 nm = +21.8232 = +0.4076 = -6.0649\r\n", + "T00 ERR ... S = 60 Omega = +16.165981716059 eV lamdba = +76.70 nm = +21.8232 = +0.4076 = -6.0649\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0868 dy = +0.2849 dz = +0.2737 |d|^2 = +0.1636 f = +0.0648\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 61 Omega = +16.257142990328 eV lamdba = +76.27 nm = +22.1329 = +0.9278 = -6.8036\r\n", @@ -4364,8 +4338,8 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1649 dy = -0.5202 dz = -0.3658 |d|^2 = +0.4316 f = +0.1733\r\n", "T00 ERR ... HOMO-4 -> LUMO+7 : 56.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 64 Omega = +16.713529772274 eV lamdba = +74.19 nm = +22.9392 = +0.4020 = -6.6276\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0097 dy = +0.0070 dz = -0.0200 |d|^2 = +0.0005 f = +0.0002\r\n", + "T00 ERR ... S = 64 Omega = +16.713529772272 eV lamdba = +74.19 nm = +22.9392 = +0.4020 = -6.6276\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0097 dy = -0.0070 dz = +0.0200 |d|^2 = +0.0005 f = +0.0002\r\n", "T00 ERR ... HOMO-8 -> LUMO+2 : 59.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 65 Omega = +16.904014962336 eV lamdba = +73.36 nm = +22.4277 = +0.3124 = -5.8361\r\n", @@ -4376,20 +4350,20 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4239 dy = -0.1363 dz = +0.1748 |d|^2 = +0.2288 f = +0.0952\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 67 Omega = +17.034095975147 eV lamdba = +72.80 nm = +22.8272 = +0.3359 = -6.1290\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0240 dy = -0.0090 dz = -0.0001 |d|^2 = +0.0007 f = +0.0003\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0240 dy = +0.0090 dz = +0.0001 |d|^2 = +0.0007 f = +0.0003\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 68 Omega = +17.214715383252 eV lamdba = +72.03 nm = +22.9047 = +0.4888 = -6.1788\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1186 dy = -0.0235 dz = -0.0735 |d|^2 = +0.0200 f = +0.0084\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1186 dy = +0.0235 dz = +0.0735 |d|^2 = +0.0200 f = +0.0084\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 69 Omega = +17.292747174784 eV lamdba = +71.71 nm = +23.5705 = +0.2318 = -6.5095\r\n", + "T00 ERR ... S = 69 Omega = +17.292747174783 eV lamdba = +71.71 nm = +23.5705 = +0.2318 = -6.5095\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0638 dy = -0.0274 dz = +0.0478 |d|^2 = +0.0071 f = +0.0030\r\n", "T00 ERR ... HOMO-0 -> LUMO+10 : 93.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 70 Omega = +17.298616204968 eV lamdba = +71.68 nm = +23.2613 = +0.9645 = -6.9272\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.2415 dy = +0.1285 dz = -0.2594 |d|^2 = +0.1421 f = +0.0602\r\n", + "T00 ERR ... S = 70 Omega = +17.298616204967 eV lamdba = +71.68 nm = +23.2613 = +0.9645 = -6.9272\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2415 dy = -0.1285 dz = +0.2594 |d|^2 = +0.1421 f = +0.0602\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 71 Omega = +17.448991088648 eV lamdba = +71.06 nm = +23.2748 = +0.3041 = -6.1299\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.2163 dy = -0.0414 dz = +0.1116 |d|^2 = +0.0609 f = +0.0261\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2163 dy = +0.0414 dz = -0.1116 |d|^2 = +0.0609 f = +0.0261\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 72 Omega = +17.520647809134 eV lamdba = +70.77 nm = +23.0099 = +0.5430 = -6.0323\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8686 dy = +0.2297 dz = -0.3618 |d|^2 = +0.9382 f = +0.4027\r\n", @@ -4398,51 +4372,51 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2562 dy = -0.2285 dz = +0.4571 |d|^2 = +0.3268 f = +0.1418\r\n", "T00 ERR ... HOMO-1 -> LUMO+10 : 53.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 74 Omega = +17.836298783158 eV lamdba = +69.52 nm = +23.9617 = +1.0960 = -7.2214\r\n", + "T00 ERR ... S = 74 Omega = +17.836298783159 eV lamdba = +69.52 nm = +23.9617 = +1.0960 = -7.2214\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.3664 dy = +0.4047 dz = -0.7235 |d|^2 = +0.8215 f = +0.3590\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 75 Omega = +18.087259572580 eV lamdba = +68.56 nm = +23.9242 = +1.0949 = -6.9318\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.9927 dy = +0.2892 dz = -0.3808 |d|^2 = +1.2140 f = +0.5380\r\n", + "T00 ERR ... S = 75 Omega = +18.087259572581 eV lamdba = +68.56 nm = +23.9242 = +1.0949 = -6.9318\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9927 dy = -0.2892 dz = +0.3808 |d|^2 = +1.2140 f = +0.5380\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 76 Omega = +18.144849492378 eV lamdba = +68.34 nm = +24.4378 = +0.5461 = -6.8390\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0716 dy = +0.6575 dz = +0.3898 |d|^2 = +0.5893 f = +0.2620\r\n", + "T00 ERR ... S = 76 Omega = +18.144849492379 eV lamdba = +68.34 nm = +24.4378 = +0.5461 = -6.8390\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0716 dy = -0.6575 dz = -0.3898 |d|^2 = +0.5893 f = +0.2620\r\n", "T00 ERR ... HOMO-4 -> LUMO+8 : 52.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 77 Omega = +18.320320702131 eV lamdba = +67.68 nm = +24.2169 = +0.5587 = -6.4553\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1445 dy = +0.0036 dz = -0.1074 |d|^2 = +0.0324 f = +0.0146\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 78 Omega = +18.362325034038 eV lamdba = +67.53 nm = +24.4927 = +0.1908 = -6.3211\r\n", + "T00 ERR ... S = 78 Omega = +18.362325034039 eV lamdba = +67.53 nm = +24.4927 = +0.1908 = -6.3211\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1537 dy = +0.1104 dz = -0.2310 |d|^2 = +0.0892 f = +0.0401\r\n", "T00 ERR ... HOMO-0 -> LUMO+11 : 76.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 79 Omega = +18.550409183279 eV lamdba = +66.84 nm = +24.2870 = +0.6684 = -6.4050\r\n", + "T00 ERR ... S = 79 Omega = +18.550409183280 eV lamdba = +66.84 nm = +24.2870 = +0.6684 = -6.4050\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0027 dy = +0.0905 dz = +0.0626 |d|^2 = +0.0121 f = +0.0055\r\n", "T00 ERR ... HOMO-8 -> LUMO+3 : 60.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 80 Omega = +18.569586899643 eV lamdba = +66.78 nm = +24.3662 = +0.3965 = -6.1930\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0332 dy = -0.0930 dz = -0.0308 |d|^2 = +0.0107 f = +0.0049\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0332 dy = +0.0930 dz = +0.0308 |d|^2 = +0.0107 f = +0.0049\r\n", "T00 ERR ... HOMO-2 -> LUMO+9 : 64.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 81 Omega = +18.612252891394 eV lamdba = +66.62 nm = +24.9586 = +0.2384 = -6.5847\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0034 dy = -0.0018 dz = -0.0064 |d|^2 = +0.0001 f = +0.0000\r\n", + "T00 ERR ... S = 81 Omega = +18.612252891395 eV lamdba = +66.62 nm = +24.9586 = +0.2384 = -6.5847\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0034 dy = +0.0018 dz = +0.0064 |d|^2 = +0.0001 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+11 : 95.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 82 Omega = +18.645266375804 eV lamdba = +66.50 nm = +24.2065 = +0.3843 = -5.9456\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0233 dy = -0.1204 dz = -0.0524 |d|^2 = +0.0178 f = +0.0081\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0233 dy = +0.1204 dz = +0.0524 |d|^2 = +0.0178 f = +0.0081\r\n", "T00 ERR ... HOMO-9 -> LUMO+3 : 64.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 83 Omega = +18.951259034698 eV lamdba = +65.43 nm = +24.8950 = +0.3852 = -6.3290\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0364 dy = +0.4663 dz = +0.2319 |d|^2 = +0.2726 f = +0.1266\r\n", + "T00 ERR ... S = 83 Omega = +18.951259034699 eV lamdba = +65.43 nm = +24.8950 = +0.3852 = -6.3290\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0364 dy = -0.4663 dz = -0.2319 |d|^2 = +0.2726 f = +0.1266\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 84 Omega = +19.045930752231 eV lamdba = +65.11 nm = +24.8021 = +0.5401 = -6.2964\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5850 dy = +0.1094 dz = -0.2473 |d|^2 = +0.4154 f = +0.1938\r\n", "T00 ERR ... HOMO-8 -> LUMO+4 : 61.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 85 Omega = +19.094894470989 eV lamdba = +64.94 nm = +24.5918 = +0.2337 = -5.7306\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0422 dy = -0.4131 dz = -0.2431 |d|^2 = +0.2315 f = +0.1083\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0422 dy = +0.4131 dz = +0.2431 |d|^2 = +0.2315 f = +0.1083\r\n", "T00 ERR ... HOMO-7 -> LUMO+5 : 65.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 86 Omega = +19.319493090349 eV lamdba = +64.18 nm = +25.6091 = +0.7397 = -7.0293\r\n", + "T00 ERR ... S = 86 Omega = +19.319493090348 eV lamdba = +64.18 nm = +25.6091 = +0.7397 = -7.0293\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0489 dy = +0.0392 dz = -0.0885 |d|^2 = +0.0118 f = +0.0056\r\n", "T00 ERR ... HOMO-11 -> LUMO+0 : 96.9%\r\n", "T00 ERR ... \r\n", @@ -4450,30 +4424,30 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0009 dy = -0.0064 dz = +0.0041 |d|^2 = +0.0001 f = +0.0000\r\n", "T00 ERR ... HOMO-10 -> LUMO+0 : 95.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 88 Omega = +19.410446281933 eV lamdba = +63.88 nm = +25.0195 = +0.5873 = -6.1964\r\n", + "T00 ERR ... S = 88 Omega = +19.410446281934 eV lamdba = +63.88 nm = +25.0195 = +0.5873 = -6.1964\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0245 dy = +0.4296 dz = +0.2052 |d|^2 = +0.2272 f = +0.1081\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 89 Omega = +19.519116513731 eV lamdba = +63.53 nm = +25.1591 = +0.4968 = -6.1367\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0196 dy = +0.4357 dz = +0.2428 |d|^2 = +0.2491 f = +0.1191\r\n", + "T00 ERR ... S = 89 Omega = +19.519116513732 eV lamdba = +63.53 nm = +25.1591 = +0.4968 = -6.1367\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0196 dy = -0.4357 dz = -0.2428 |d|^2 = +0.2491 f = +0.1191\r\n", "T00 ERR ... HOMO-7 -> LUMO+6 : 89.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 90 Omega = +19.715914892807 eV lamdba = +62.89 nm = +25.7890 = +0.2633 = -6.3365\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0232 dy = +0.0088 dz = +0.0155 |d|^2 = +0.0009 f = +0.0004\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0232 dy = -0.0088 dz = -0.0155 |d|^2 = +0.0009 f = +0.0004\r\n", "T00 ERR ... HOMO-5 -> LUMO+9 : 88.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 91 Omega = +19.812982932673 eV lamdba = +62.59 nm = +25.6717 = +0.5817 = -6.4404\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5028 dy = -0.1235 dz = +0.2060 |d|^2 = +0.3105 f = +0.1507\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5028 dy = +0.1235 dz = -0.2060 |d|^2 = +0.3105 f = +0.1507\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 92 Omega = +19.937306936555 eV lamdba = +62.19 nm = +25.9168 = +0.1874 = -6.1669\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0617 dy = -0.1065 dz = +0.0042 |d|^2 = +0.0152 f = +0.0074\r\n", "T00 ERR ... HOMO-0 -> LUMO+12 : 81.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 93 Omega = +19.973429692380 eV lamdba = +62.08 nm = +26.3953 = +0.5587 = -6.9806\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.3574 dy = +0.0914 dz = -0.1517 |d|^2 = +0.1591 f = +0.0779\r\n", + "T00 ERR ... S = 93 Omega = +19.973429692379 eV lamdba = +62.08 nm = +26.3953 = +0.5587 = -6.9806\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.3574 dy = -0.0914 dz = +0.1517 |d|^2 = +0.1591 f = +0.0779\r\n", "T00 ERR ... HOMO-2 -> LUMO+10 : 86.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 94 Omega = +20.070715566548 eV lamdba = +61.78 nm = +25.6566 = +0.1807 = -5.7666\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0714 dy = +0.1117 dz = +0.0969 |d|^2 = +0.0269 f = +0.0132\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0714 dy = -0.1117 dz = -0.0969 |d|^2 = +0.0269 f = +0.0132\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 95 Omega = +20.134450706713 eV lamdba = +61.59 nm = +25.8790 = +0.4517 = -6.1962\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0129 dy = +0.3427 dz = +0.1842 |d|^2 = +0.1515 f = +0.0747\r\n", @@ -4482,26 +4456,26 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1080 dy = -0.0372 dz = +0.0381 |d|^2 = +0.0145 f = +0.0072\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 97 Omega = +20.515749852788 eV lamdba = +60.44 nm = +26.8380 = +0.3199 = -6.6422\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1120 dy = +0.1115 dz = -0.2191 |d|^2 = +0.0730 f = +0.0367\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1120 dy = -0.1115 dz = +0.2191 |d|^2 = +0.0730 f = +0.0367\r\n", "T00 ERR ... HOMO-1 -> LUMO+13 : 95.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 98 Omega = +20.551625149066 eV lamdba = +60.34 nm = +26.5521 = +0.6403 = -6.6408\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1019 dy = +0.2932 dz = +0.1384 |d|^2 = +0.1155 f = +0.0582\r\n", "T00 ERR ... HOMO-1 -> LUMO+12 : 53.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 99 Omega = +20.588338335084 eV lamdba = +60.23 nm = +26.2491 = +0.6873 = -6.3481\r\n", + "T00 ERR ... S = 99 Omega = +20.588338335085 eV lamdba = +60.23 nm = +26.2491 = +0.6873 = -6.3481\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0060 dy = -0.6637 dz = -0.3664 |d|^2 = +0.5748 f = +0.2899\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 100 Omega = +20.614077112944 eV lamdba = +60.15 nm = +26.5955 = +0.2332 = -6.2146\r\n", + "T00 ERR ... S = 100 Omega = +20.614077112945 eV lamdba = +60.15 nm = +26.5955 = +0.2332 = -6.2146\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0051 dy = -0.1405 dz = -0.1277 |d|^2 = +0.0361 f = +0.0182\r\n", "T00 ERR ... HOMO-0 -> LUMO+13 : 59.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-16 5:18:26 BSE calculation took 7.313376802 seconds.\r\n", - "T00 ERR ... 2024-8-16 5:18:26 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-23 5:33:22 BSE calculation took 6.863865537 seconds.\r\n", + "T00 ERR ... 2024-8-23 5:33:22 GWBSE calculation finished \r\n", "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n", "T00 ERR ... No State found by tracker using last state: s1\r\n", - "T00 ERR ... 2024-8-16 5:18:26 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-16 5:18:26 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-23 5:33:22 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-23 5:33:22 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -4537,10 +4511,10 @@ "execution_count": 23, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:18:27.166074Z", - "iopub.status.busy": "2024-08-16T05:18:27.165466Z", - "iopub.status.idle": "2024-08-16T05:18:27.248395Z", - "shell.execute_reply": "2024-08-16T05:18:27.247914Z" + "iopub.execute_input": "2024-08-23T05:33:23.241963Z", + "iopub.status.busy": "2024-08-23T05:33:23.241746Z", + "iopub.status.idle": "2024-08-23T05:33:23.324042Z", + "shell.execute_reply": "2024-08-23T05:33:23.323543Z" } }, "outputs": [], @@ -4587,10 +4561,10 @@ "execution_count": 24, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:18:27.251502Z", - "iopub.status.busy": "2024-08-16T05:18:27.251087Z", - "iopub.status.idle": "2024-08-16T05:18:27.563265Z", - "shell.execute_reply": "2024-08-16T05:18:27.562688Z" + "iopub.execute_input": "2024-08-23T05:33:23.326960Z", + "iopub.status.busy": "2024-08-23T05:33:23.326649Z", + "iopub.status.idle": "2024-08-23T05:33:23.635899Z", + "shell.execute_reply": "2024-08-23T05:33:23.635323Z" } }, "outputs": [], @@ -4608,10 +4582,10 @@ "execution_count": 25, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:18:27.566145Z", - "iopub.status.busy": "2024-08-16T05:18:27.565766Z", - "iopub.status.idle": "2024-08-16T05:18:27.722251Z", - "shell.execute_reply": "2024-08-16T05:18:27.721531Z" + "iopub.execute_input": "2024-08-23T05:33:23.638737Z", + "iopub.status.busy": "2024-08-23T05:33:23.638296Z", + "iopub.status.idle": "2024-08-23T05:33:23.790524Z", + "shell.execute_reply": "2024-08-23T05:33:23.789910Z" } }, "outputs": [ diff --git a/_sources/xtp-tutorials/geometry_optimization.ipynb.txt b/_sources/xtp-tutorials/geometry_optimization.ipynb.txt index 67140586a..377de4107 100644 --- a/_sources/xtp-tutorials/geometry_optimization.ipynb.txt +++ b/_sources/xtp-tutorials/geometry_optimization.ipynb.txt @@ -16,10 +16,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:18:30.101636Z", - "iopub.status.busy": "2024-08-16T05:18:30.101422Z", - "iopub.status.idle": "2024-08-16T05:18:30.621173Z", - "shell.execute_reply": "2024-08-16T05:18:30.620687Z" + "iopub.execute_input": "2024-08-23T05:33:26.141730Z", + "iopub.status.busy": "2024-08-23T05:33:26.141532Z", + "iopub.status.idle": "2024-08-23T05:33:26.661637Z", + "shell.execute_reply": "2024-08-23T05:33:26.661043Z" } }, "outputs": [], @@ -44,10 +44,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:18:30.624543Z", - "iopub.status.busy": "2024-08-16T05:18:30.623911Z", - "iopub.status.idle": "2024-08-16T05:18:30.635335Z", - "shell.execute_reply": "2024-08-16T05:18:30.634902Z" + "iopub.execute_input": "2024-08-23T05:33:26.664951Z", + "iopub.status.busy": "2024-08-23T05:33:26.664499Z", + "iopub.status.idle": "2024-08-23T05:33:26.676436Z", + "shell.execute_reply": "2024-08-23T05:33:26.675906Z" } }, "outputs": [], @@ -75,10 +75,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:18:30.638135Z", - "iopub.status.busy": "2024-08-16T05:18:30.637668Z", - "iopub.status.idle": "2024-08-16T05:18:30.643234Z", - "shell.execute_reply": "2024-08-16T05:18:30.642824Z" + "iopub.execute_input": "2024-08-23T05:33:26.679177Z", + "iopub.status.busy": "2024-08-23T05:33:26.678927Z", + "iopub.status.idle": "2024-08-23T05:33:26.685079Z", + "shell.execute_reply": "2024-08-23T05:33:26.684667Z" } }, "outputs": [], @@ -115,10 +115,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:18:30.645706Z", - "iopub.status.busy": "2024-08-16T05:18:30.645325Z", - "iopub.status.idle": "2024-08-16T05:19:16.500372Z", - "shell.execute_reply": "2024-08-16T05:19:16.499726Z" + "iopub.execute_input": "2024-08-23T05:33:26.687487Z", + "iopub.status.busy": "2024-08-23T05:33:26.687294Z", + "iopub.status.idle": "2024-08-23T05:34:12.688558Z", + "shell.execute_reply": "2024-08-23T05:34:12.687971Z" } }, "outputs": [ @@ -159,15 +159,25 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -209,9 +219,6 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -223,14 +230,7 @@ "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -238,8 +238,8 @@ { "data": { "text/plain": [ - "array([[-3.51150220e-08, -3.51576546e-08, 3.19442265e-01],\n", - " [ 3.50510732e-08, 3.51292329e-08, -3.19442265e-01]])" + "array([[-3.50794949e-08, -3.51434437e-08, 3.19442265e-01],\n", + " [ 3.51363383e-08, 3.52073926e-08, -3.19442265e-01]])" ] }, "execution_count": 4, @@ -265,10 +265,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:19:16.503122Z", - "iopub.status.busy": "2024-08-16T05:19:16.502920Z", - "iopub.status.idle": "2024-08-16T05:28:28.215194Z", - "shell.execute_reply": "2024-08-16T05:28:28.214630Z" + "iopub.execute_input": "2024-08-23T05:34:12.691290Z", + "iopub.status.busy": "2024-08-23T05:34:12.690890Z", + "iopub.status.idle": "2024-08-23T05:43:24.052237Z", + "shell.execute_reply": "2024-08-23T05:43:24.051666Z" } }, "outputs": [ @@ -277,24 +277,27 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Step Time Energy fmax\n", + "GoodOldQuasiNewton: 0 05:34:16 -113.101204 0.3194\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Step Time Energy fmax\n", - "GoodOldQuasiNewton: 0 05:19:20 -113.101204 0.3194\n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", + "\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" ] }, @@ -304,9 +307,6 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -317,6 +317,9 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -327,9 +330,6 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -341,16 +341,16 @@ "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", + "\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" @@ -363,15 +363,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -414,7 +414,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.04277062912263929\n" + "Abs Gbar estimate 0.04277062911883388\n" ] }, { @@ -431,7 +431,7 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 1 05:20:10 -113.098913 0.3194\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 1 05:35:06 -113.098913 0.3194\n" ] }, { @@ -439,7 +439,14 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz\n", @@ -454,15 +461,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz\n", @@ -477,9 +484,6 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -500,15 +504,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" @@ -530,7 +534,17 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.09891342922342 -113.10120446793368\n" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlenergies -113.09891342922342 -113.10120446793366\n" ] }, { @@ -565,7 +579,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.10842867544612222\n" + "Abs Gbar estimate 0.10842867543647502\n" ] }, { @@ -573,24 +587,24 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 2 05:35:56 -113.100204 0.1650\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 2 05:21:00 -113.100204 0.1650\n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -599,7 +613,8 @@ "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { @@ -607,26 +622,25 @@ "output_type": "stream", "text": [ "\n", - "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", + " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" @@ -689,9 +703,6 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -702,7 +713,17 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.10020359454816 -113.10120446793368\n" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlenergies -113.10020359454822 -113.10120446793366\n" ] }, { @@ -737,14 +758,15 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.15250769806720998\n" + "Abs Gbar estimate 0.1525076980536409\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { @@ -752,9 +774,8 @@ "output_type": "stream", "text": [ "\n", - "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 3 05:21:52 -113.100741 0.1326\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 3 05:36:47 -113.100741 0.1326\n" ] }, { @@ -762,19 +783,16 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", + "\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" @@ -808,30 +826,24 @@ "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" @@ -853,73 +865,82 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.1007413294439 -113.10120446793368\n" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "reject step\n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "new radius 0.001531 \n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlenergies -113.10074132944393 -113.10120446793366\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "eigenvalues 20.00 20.00 20.00 \n" + "reject step\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Corrected Newton step: abs(D) = 0.02 \n" + "new radius 0.001531 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.1773597097862333\n" + "eigenvalues 20.00 20.00 20.00 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "Corrected Newton step: abs(D) = 0.02 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 4 05:22:42 -113.100982 0.1157\n" + "Abs Gbar estimate 0.17735970977045312\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 4 05:37:38 -113.100982 0.1157\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" @@ -942,15 +963,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz\n", @@ -965,6 +986,9 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -975,15 +999,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" @@ -995,9 +1019,6 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -1008,17 +1029,17 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.1009823679656 -113.10120446793368\n" + "... ... Writing output to CO_summary.xmlenergies -113.10098236796568 -113.10120446793366\n" ] }, { @@ -1053,7 +1074,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.19048884058664878\n" + "Abs Gbar estimate 0.19048884054565146\n" ] }, { @@ -1070,7 +1091,7 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 5 05:23:32 -113.101096 0.1070\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 5 05:38:28 -113.101096 0.1070\n" ] }, { @@ -1078,7 +1099,14 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" @@ -1100,15 +1128,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1120,15 +1148,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1140,15 +1168,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1173,17 +1201,17 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.1010958025799 -113.10120446793368\n" + "... ... Writing output to CO_summary.xmlenergies -113.10109580257983 -113.10120446793366\n" ] }, { @@ -1218,7 +1246,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.1972291872367522\n" + "Abs Gbar estimate 0.19722918721920413\n" ] }, { @@ -1235,7 +1263,7 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 6 05:24:23 -113.101151 0.1026\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 6 05:39:19 -113.101151 0.1026\n" ] }, { @@ -1243,6 +1271,9 @@ "output_type": "stream", "text": [ " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" ] }, @@ -1260,16 +1291,26 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Writing output to CO_summary.xml" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" @@ -1292,9 +1333,6 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -1325,9 +1363,6 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -1348,7 +1383,7 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.1011507349911 -113.10120446793368\n" + "... ... Writing output to CO_summary.xmlenergies -113.10115073499105 -113.10120446793366\n" ] }, { @@ -1362,14 +1397,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "Energy prediction factor 1.3134242792403898\n" + "Energy prediction factor 1.313424279351168\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Force prediction factor 0.9871071542306924\n" + "Force prediction factor 0.9871071542311567\n" ] }, { @@ -1404,7 +1439,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 2.7369110631344083e-48\n" + "Abs Gbar estimate 4.276423536147513e-50\n" ] }, { @@ -1414,7 +1449,7 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 7 05:25:13 -113.101164 0.1004\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 7 05:40:09 -113.101164 0.1004\n" ] }, { @@ -1424,6 +1459,9 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -1444,16 +1482,6 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", - "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -1464,6 +1492,9 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -1484,16 +1515,6 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", - "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -1504,15 +1525,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz\n", @@ -1527,7 +1548,7 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.101163690112 -113.1011507349911\n" + "... ... Writing output to CO_summary.xmlenergies -113.10116369011206 -113.10115073499105\n" ] }, { @@ -1541,14 +1562,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "Energy prediction factor 0.9946121348769481\n" + "Energy prediction factor 0.9946121498406919\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Force prediction factor -188.69767257578332\n" + "Force prediction factor -188.69767004871105\n" ] }, { @@ -1583,7 +1604,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.019708724427050954\n" + "Abs Gbar estimate 0.019708724425404257\n" ] }, { @@ -1593,7 +1614,7 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 8 05:26:03 -113.101178 0.0998\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 8 05:40:59 -113.101178 0.0998\n" ] }, { @@ -1601,17 +1622,14 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" @@ -1643,16 +1661,6 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", - "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -1686,6 +1694,9 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -1706,7 +1717,10 @@ "name": "stdout", "output_type": "stream", "text": [ - "energies -113.1011777702902 -113.101163690112\n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlenergies -113.1011777702902 -113.10116369011206\n" ] }, { @@ -1720,14 +1734,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "Energy prediction factor 3.6533507592029224e-05\n" + "Energy prediction factor 3.6529515083039144e-05\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Force prediction factor 0.0010677094591579654\n" + "Force prediction factor 0.0010676838932603863\n" ] }, { @@ -1762,14 +1776,15 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.018835386894402166\n" + "Abs Gbar estimate 0.018835386908769434\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { @@ -1777,9 +1792,8 @@ "output_type": "stream", "text": [ "\n", - "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 9 05:26:53 -113.101231 0.0993\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 9 05:41:49 -113.101231 0.0993\n" ] }, { @@ -1789,6 +1803,16 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -1812,15 +1836,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" @@ -1832,17 +1856,14 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", + " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" @@ -1855,15 +1876,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1875,9 +1896,6 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -1885,7 +1903,10 @@ "name": "stdout", "output_type": "stream", "text": [ - "energies -113.10123110034623 -113.1011777702902\n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlenergies -113.1012311003462 -113.1011777702902\n" ] }, { @@ -1899,14 +1920,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "Energy prediction factor 5.7842684507258824e-05\n" + "Energy prediction factor 5.7841527284052674e-05\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Force prediction factor 0.0024740302626458893\n" + "Force prediction factor 0.0024740293665392174\n" ] }, { @@ -1941,7 +1962,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.015655811302083288\n" + "Abs Gbar estimate 0.015655811350978068\n" ] }, { @@ -1949,19 +1970,16 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 10 05:27:42 -113.101425 0.0970\n" + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 10 05:42:38 -113.101425 0.0970\n" ] }, { @@ -1969,7 +1987,14 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1979,10 +2004,14 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1992,7 +2021,14 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" @@ -2017,6 +2053,16 @@ "... ... Writing output to CO_summary.xml" ] }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" + ] + }, { "name": "stdout", "output_type": "stream", @@ -2035,6 +2081,23 @@ "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" @@ -2047,7 +2110,14 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Writing output to CO_summary.xml" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" diff --git a/_sources/xtp-tutorials/single_point.ipynb.txt b/_sources/xtp-tutorials/single_point.ipynb.txt index 1d2c58a65..03f15f3c1 100644 --- a/_sources/xtp-tutorials/single_point.ipynb.txt +++ b/_sources/xtp-tutorials/single_point.ipynb.txt @@ -16,10 +16,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:28:30.726498Z", - "iopub.status.busy": "2024-08-16T05:28:30.726303Z", - "iopub.status.idle": "2024-08-16T05:28:31.144555Z", - "shell.execute_reply": "2024-08-16T05:28:31.143930Z" + "iopub.execute_input": "2024-08-23T05:43:26.581769Z", + "iopub.status.busy": "2024-08-23T05:43:26.581578Z", + "iopub.status.idle": "2024-08-23T05:43:26.999298Z", + "shell.execute_reply": "2024-08-23T05:43:26.998647Z" } }, "outputs": [], @@ -42,10 +42,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:28:31.148187Z", - "iopub.status.busy": "2024-08-16T05:28:31.147608Z", - "iopub.status.idle": "2024-08-16T05:28:31.151214Z", - "shell.execute_reply": "2024-08-16T05:28:31.150613Z" + "iopub.execute_input": "2024-08-23T05:43:27.002683Z", + "iopub.status.busy": "2024-08-23T05:43:27.002113Z", + "iopub.status.idle": "2024-08-23T05:43:27.005602Z", + "shell.execute_reply": "2024-08-23T05:43:27.004977Z" } }, "outputs": [], @@ -69,10 +69,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:28:31.153718Z", - "iopub.status.busy": "2024-08-16T05:28:31.153346Z", - "iopub.status.idle": "2024-08-16T05:28:31.158668Z", - "shell.execute_reply": "2024-08-16T05:28:31.158152Z" + "iopub.execute_input": "2024-08-23T05:43:27.008262Z", + "iopub.status.busy": "2024-08-23T05:43:27.007896Z", + "iopub.status.idle": "2024-08-23T05:43:27.013222Z", + "shell.execute_reply": "2024-08-23T05:43:27.012811Z" } }, "outputs": [], @@ -94,10 +94,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:28:31.161549Z", - "iopub.status.busy": "2024-08-16T05:28:31.161096Z", - "iopub.status.idle": "2024-08-16T05:28:31.163960Z", - "shell.execute_reply": "2024-08-16T05:28:31.163483Z" + "iopub.execute_input": "2024-08-23T05:43:27.015743Z", + "iopub.status.busy": "2024-08-23T05:43:27.015412Z", + "iopub.status.idle": "2024-08-23T05:43:27.018116Z", + "shell.execute_reply": "2024-08-23T05:43:27.017549Z" } }, "outputs": [], @@ -118,10 +118,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:28:31.166196Z", - "iopub.status.busy": "2024-08-16T05:28:31.166009Z", - "iopub.status.idle": "2024-08-16T05:28:31.168838Z", - "shell.execute_reply": "2024-08-16T05:28:31.167961Z" + "iopub.execute_input": "2024-08-23T05:43:27.020536Z", + "iopub.status.busy": "2024-08-23T05:43:27.020347Z", + "iopub.status.idle": "2024-08-23T05:43:27.023239Z", + "shell.execute_reply": "2024-08-23T05:43:27.022635Z" } }, "outputs": [], @@ -143,10 +143,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:28:31.171373Z", - "iopub.status.busy": "2024-08-16T05:28:31.171049Z", - "iopub.status.idle": "2024-08-16T05:28:31.173680Z", - "shell.execute_reply": "2024-08-16T05:28:31.172997Z" + "iopub.execute_input": "2024-08-23T05:43:27.025765Z", + "iopub.status.busy": "2024-08-23T05:43:27.025414Z", + "iopub.status.idle": "2024-08-23T05:43:27.028088Z", + "shell.execute_reply": "2024-08-23T05:43:27.027448Z" } }, "outputs": [], @@ -166,10 +166,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:28:31.176147Z", - "iopub.status.busy": "2024-08-16T05:28:31.175798Z", - "iopub.status.idle": "2024-08-16T05:28:35.240916Z", - "shell.execute_reply": "2024-08-16T05:28:35.240340Z" + "iopub.execute_input": "2024-08-23T05:43:27.030565Z", + "iopub.status.busy": "2024-08-23T05:43:27.030377Z", + "iopub.status.idle": "2024-08-23T05:43:31.056414Z", + "shell.execute_reply": 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"NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "Theoretical background", "<no title>", "Welcome to VOTCA\u2019s documentation!", "TOOLS Manual", "Reference", "NAME", "Website and Documentation", "DFT + GWBSE Energy Calculation Using CH4", "Kinect Monte Carlo Simulations Using LAMMPS", "QMMM workflow using GROMACS and VOTCA-XTP", "QMMM workflow using LAMMPS and VOTCA-XTP", "XTP Tutorials", "Atomic Forces and Geometry Optimizaiton", "Single Point Energy using pyxtp", "Architecture of votca-xtp", "XTP Manual", "6.4.1.4.1. apdft", "8. Bibliography", "6.4.1.4.2. coupling", "6.4.1.4.3. densityanalysis", "6.4.1.4.4. dftgwbse", "6.4.1.4.5. diabatization", "6.3.1.4.1. eanalyze", "6.3.1.4.2. einternal", "2. Electronic Structure Theories", "6.2.1.4.1. eqm", "6.4.1.4.6. excitoncoupling", "6.4.1.4.7. gencube", "6.4.1.4.15. gpu_benchmark", "6.3.1.4.3. ianalyze", "6.2.1.4.2. iexcitoncl", "6.2.1.4.3. iqm", "6.3.1.4.4. kmclifetime", "6.3.1.4.5. kmcmultiple", "6.4.1.4.8. log2mps", "6.3.1.4.6. mapchecker", "6.4.1.4.14. mol2orb", "6.4.1.4.9. molpol", "6.3.1.4.7. neighborlist", "6.4.1.4.12. orb2fchk", "6.4.1.4.13. orb2mol", "6.4.1.4.10. partialcharges", "5. XTP ASE Interface", "6.2.1.4.4. qmmm", "7. Reference", "6.4.1.4.11. spectrum", "3. Charge and Energy Transfer Theory", "4. Charge and Energy Transport Model", "6.3.1.4.8. vaverage", "6. Workflow and Calculator Structure", "NAME", "1. 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27, 36, 37, 54, 55, 56, 64, 117, 126, 144, 147, 148, 154, 159, 160, 165, 167, 169, 172, 178, 180, 183, 189, 190, 191, 193, 194, 197], "clarifi": 1, "expect": [1, 156, 157, 179, 180], "take": [1, 2, 5, 14, 27, 32, 33, 36, 38, 54, 57, 156, 157, 162, 165, 167, 172, 178, 190, 194], "appropri": [1, 2, 3, 5, 36, 194], "fair": 1, "correct": [1, 2, 3, 5, 10, 22, 27, 38, 65, 91, 94, 99, 115, 116, 156, 157, 159, 167, 171, 172, 178, 190, 194], "action": [1, 36], "ani": [1, 2, 3, 4, 5, 6, 10, 25, 33, 36, 38, 147, 153, 156, 157, 160, 179, 180, 193], "instanc": [1, 2, 36, 147], "right": [1, 6, 10, 27, 33, 36, 37, 38, 52, 99, 125, 128, 147, 171, 193, 194], "remov": [1, 4, 6, 10, 27, 33, 36, 38, 42, 54, 99, 103, 104, 124, 147, 153, 156, 157, 165, 167, 171, 172, 178, 190, 194], "edit": [1, 37], "reject": [1, 2, 159], "commit": [1, 2], "wiki": [1, 160], "issu": [1, 2, 3, 36, 147, 154, 155, 156, 157], "align": [1, 147, 171, 193, 194], "ban": 1, "temporarili": 1, "perman": 1, "thei": [1, 5, 25, 36, 37, 38, 147, 153, 156, 157, 159, 161, 193, 194], "deem": 1, "threaten": 1, "offens": 1, "harm": 1, "appli": [1, 5, 10, 19, 27, 36, 38, 133, 165, 167, 172, 178, 190], "both": [1, 4, 5, 10, 19, 27, 33, 36, 38, 39, 55, 147, 155, 157, 161, 171, 194], "within": [1, 2, 4, 5, 7, 27, 33, 36, 38, 91, 153, 171, 172, 188, 189, 194], "space": [1, 2, 7, 10, 11, 21, 25, 27, 33, 35, 36, 37, 38, 54, 117, 147, 156, 157, 165, 167, 172, 178, 190, 193], "when": [1, 2, 3, 5, 6, 10, 26, 27, 33, 36, 38, 52, 143, 147], "individu": [1, 33, 156, 157, 172, 190, 194], "repres": [1, 10, 36, 38, 147], "offici": 1, "mail": 1, "post": [1, 5, 10, 27, 30, 33, 36, 38, 75, 76, 77, 78, 79, 91, 93, 94], "via": [1, 3, 5, 36, 154, 156, 157, 160, 161, 163, 165, 166, 167, 168, 169, 170, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 191, 192, 193, 194, 195, 201, 202, 203, 205, 206, 207, 208], "social": 1, "media": 1, "account": [1, 10, 36, 38, 194], "act": [1, 8, 11, 12, 13, 14, 15, 16, 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36, 37, 38, 52, 54, 64, 103, 104, 123, 125, 139, 141, 147, 154, 155, 156, 157, 160, 161, 167, 172, 178, 190, 193, 194], "good": [1, 2, 36, 37, 147, 193, 194], "faith": 1, "face": 1, "temporari": [1, 165, 167, 172, 178, 190], "repercuss": 1, "determin": [1, 2, 5, 27, 36, 38, 54, 147, 156, 157, 166, 185, 194], "": [1, 2, 3, 4, 5, 6, 7, 10, 27, 38, 54, 128, 147, 153, 154, 155, 156, 157, 159, 160, 162, 165, 167, 169, 172, 176, 178, 189, 190, 191, 193, 199, 200, 201, 202, 203, 205, 206], "leadership": 1, "adapt": 1, "coven": 1, "version": [1, 2, 5, 6, 23, 27, 32, 33, 36, 38, 67, 151, 152, 153, 154, 155, 156, 157, 162], "1": [1, 2, 3, 5, 7, 10, 11, 20, 22, 26, 27, 29, 31, 33, 35, 36, 37, 38, 115, 116, 121, 123, 126, 128, 129, 136, 147, 148, 151, 152, 154, 155, 156, 157, 159, 160, 164, 165, 167, 168, 171, 172, 178, 179, 180, 185, 188, 190, 191, 193, 194, 199, 200, 201, 202, 203, 205, 206, 207, 208], "4": [1, 2, 5, 6, 7, 27, 33, 36, 38, 125, 147, 154, 155, 156, 157, 159, 160, 161, 165, 167, 172, 178, 180, 184, 190, 193, 194], "avail": [1, 2, 3, 5, 6, 10, 19, 32, 36, 37, 38, 147, 154, 156, 157, 162, 202, 203, 205, 206, 207, 208], "http": [1, 2, 3, 5, 6, 7, 36, 154, 155, 156, 157, 160], "org": [1, 2, 6, 7, 36, 154, 155, 156, 157, 160], "page": [2, 6], "design": [2, 161, 194], "give": [2, 3, 5, 10, 27, 36, 38, 54, 160, 161, 172, 188, 193], "new": [2, 5, 6, 25, 26, 27, 29, 33, 34, 36, 38, 45, 51, 68, 71, 83, 121, 123, 126, 129, 145, 148, 156, 157, 159, 174, 191, 201, 209], "guidelin": [2, 4], "standard": [2, 3, 4, 6, 10, 33, 34, 36, 38, 154, 155, 156, 157, 194], "To": [2, 3, 4, 5, 6, 10, 33, 36, 37, 38, 147, 153, 154, 160, 161, 193, 194], "pleas": [2, 3, 5, 6, 27, 32, 34, 38, 128, 154, 155, 156, 157, 162], "repo": [2, 3, 153], "sure": [2, 5, 10, 32, 37, 38, 153, 162], "much": [2, 3, 4, 5, 36], "possibl": [2, 4, 6, 27, 33, 36, 37, 38, 52, 54, 99, 100, 123, 135, 147, 160, 179, 180, 194], "error": [2, 7, 10, 27, 33, 36, 38, 54, 83, 121, 123, 128, 129, 136, 153, 156, 157, 161, 163, 165, 166, 167, 168, 169, 170, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 192, 195], "messag": [2, 3, 21, 23, 25, 27, 38, 47, 49, 51, 52, 54, 58, 65, 67, 100, 123, 125, 127, 128, 129, 130, 132, 134, 135, 153, 154, 156, 157, 191, 197, 201, 204, 209], "oper": [2, 3, 27, 38, 123, 129, 147, 148, 155, 156, 157, 161, 165, 167, 171, 172, 178, 190, 193, 194], "system": [2, 3, 4, 5, 6, 7, 10, 17, 27, 29, 33, 34, 35, 36, 37, 38, 54, 147, 154, 156, 157, 162, 163, 165, 166, 167, 168, 170, 171, 173, 174, 175, 181, 183, 184, 186, 187, 188, 192, 193], "compil": [2, 3, 5, 151, 152, 154, 155, 156, 157], "wa": [2, 3, 4, 5, 10, 27, 33, 36, 38, 54, 156, 157], "depend": [2, 10, 27, 32, 33, 36, 38, 52, 99, 147, 162, 171, 193, 194], "were": [2, 4, 36, 194], "instal": [2, 6, 34, 38, 149, 153, 154, 155, 156, 157, 161, 162], "being": [2, 3, 6, 10, 36, 38, 193, 194], "run": [2, 3, 6, 9, 10, 18, 27, 30, 32, 33, 34, 38, 64, 118, 119, 147, 153, 155, 156, 157, 158, 159, 175, 178, 179, 189, 194, 202, 203, 205, 206, 207, 208], "can": [2, 3, 5, 6, 9, 10, 14, 19, 25, 27, 29, 33, 34, 35, 36, 37, 38, 57, 81, 83, 147, 148, 149, 153, 154, 155, 156, 157, 159, 160, 161, 163, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 201], "directli": [2, 6, 33, 36, 37, 157, 160], "properli": [2, 33], "automat": [2, 3, 10, 27, 32, 33, 36, 37, 38, 54, 147, 153, 154, 160, 162], "found": [2, 5, 27, 33, 34, 36, 37, 38, 54, 147, 149, 153, 156, 157, 160, 161], "each": [2, 3, 5, 6, 10, 27, 33, 34, 35, 36, 38, 143, 144, 147, 156, 157, 161, 175, 178, 190, 194, 202, 203], "cmake": [2, 153, 161], "target": [2, 3, 5, 7, 10, 27, 30, 36, 38, 73, 91, 109, 117, 145, 147, 159, 184], "your": [2, 5, 6, 32, 158, 162, 189], "easiest": [2, 36], "just": [2, 37, 154, 156, 157, 159], "bot": 2, "pr": [2, 153], "A": [2, 5, 7, 10, 27, 33, 34, 35, 36, 37, 38, 65, 91, 94, 115, 116, 125, 147, 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190, 194, 199, 200], "protect": 2, "There": [2, 5, 27, 36, 38, 141, 153, 194], "typedef": [2, 4], "method": [2, 4, 6, 7, 10, 27, 32, 34, 37, 38, 58, 59, 63, 93, 107, 109, 112, 114, 120, 125, 138, 140, 141, 142, 146, 149, 154, 157, 159, 162, 165, 167, 168, 171, 172, 176, 178, 185, 188, 190, 194], "place": [2, 27, 32, 38, 57, 156, 157, 162, 171], "sourc": [2, 5, 10, 27, 32, 34, 38, 54, 67, 153, 161, 162], "inlin": [2, 157], "exce": 2, "singl": [2, 5, 27, 34, 36, 37, 38, 68, 76, 78, 79, 140, 147, 156, 157, 158, 161, 162, 167, 171, 172, 178, 190, 193, 194], "line": [2, 5, 6, 10, 27, 36, 37, 38, 54, 71, 155, 158, 163, 165, 166, 167, 168, 169, 170, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 192, 195, 202, 203, 205, 206, 207, 208], "lower": [2, 3, 5, 10, 36, 38, 147, 154, 192, 194], "_": [2, 36, 147, 171, 193, 194], "begin": [2, 5, 8, 10, 11, 14, 15, 19, 20, 22, 24, 26, 27, 28, 29, 31, 36, 38, 54, 147, 171, 193, 194, 199, 200], "letter": [2, 147], "0": [2, 3, 4, 5, 7, 8, 10, 11, 14, 15, 17, 19, 20, 22, 24, 26, 27, 28, 29, 31, 33, 36, 37, 38, 51, 52, 109, 115, 116, 124, 126, 129, 147, 154, 155, 156, 157, 159, 160, 165, 167, 168, 169, 171, 172, 173, 176, 178, 179, 180, 184, 189, 190, 191, 192, 193, 194, 199, 200, 201, 202, 203, 205, 206], "must": [2, 5, 33, 35, 36, 37, 38, 147, 160, 189, 190, 191, 194, 201], "return": [2, 4, 27, 33, 38, 57, 157, 194], "constant": [2, 10, 27, 36, 37, 38, 99, 124, 125, 147, 156, 157, 167, 172, 178, 185, 190, 194], "refer": [2, 5, 10, 11, 14, 19, 27, 28, 31, 32, 33, 34, 35, 36, 37, 46, 70, 147, 150, 156, 157, 162, 171, 190, 193, 194], "keep": [2, 4, 34, 165, 167, 172, 178, 190], "const": 2, "int": [2, 4, 27, 38, 54, 99, 116, 154, 157, 165, 167, 168, 171, 172, 173, 174, 175, 178, 179, 180, 184, 189, 190, 192, 193, 194], "getid": 2, "void": 2, "setid": 2, "_id": 2, "remain": [2, 36, 147, 156, 157], "short": [2, 5, 6, 23, 36, 38, 147, 153, 154, 155, 156, 157, 167, 172, 178, 190, 194, 202, 203, 205, 206, 207, 208], "than": [2, 3, 5, 10, 27, 34, 36, 37, 38, 50, 155, 160, 167, 172, 178, 180, 190, 193, 194], "boolean": [2, 10, 38], "argument": [2, 5, 9, 27, 38, 47, 54, 55, 56, 57, 58, 68, 132, 163, 165, 166, 167, 168, 169, 170, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 192, 195], "sparingli": 2, "sparringli": 2, "object": [2, 4, 7, 32, 34, 161, 162], "copi": [2, 5, 6, 10, 27, 36, 38, 54, 67, 84, 156, 157], "doe": [2, 5, 6, 10, 27, 33, 35, 36, 38, 39, 52, 53, 134, 139, 147, 154, 194], "perform": [2, 5, 8, 10, 15, 25, 27, 34, 36, 38, 123, 129, 144, 147, 154, 156, 157, 159, 160, 161, 165, 167, 168, 172, 178, 179, 190, 194, 202, 203], "delet": [2, 3, 5, 36, 37, 153, 154, 156, 157], "later": [2, 5, 33, 35, 37, 38, 154, 194], "unique_ptr": 2, "call": [2, 3, 5, 6, 9, 10, 15, 23, 25, 27, 29, 36, 37, 38, 54, 115, 116, 153, 160, 161, 194], "yourself": 2, "multipl": [2, 5, 10, 27, 28, 33, 38, 54, 147, 154, 156, 157, 161, 165, 167, 172, 178, 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start:": [[36, "how-to-start"]], "Preparing the run": [[36, "preparing-the-run"]], "Starting the iterative process": [[36, "starting-the-iterative-process"]], "Restarting and continuing": [[36, "restarting-and-continuing"]], "Iterative Boltzmann Inversion": [[36, "iterative-boltzmann-inversion"], [147, "iterative-boltzmann-inversion"]], "Input preparation": [[36, "input-preparation"]], "Inverse Monte Carlo": [[36, "inverse-monte-carlo"], [147, "inverse-monte-carlo"]], "General considerations": [[36, "general-considerations"], [36, "id5"], [36, "id6"]], "Correlation groups": [[36, "correlation-groups"]], "Regularization": [[36, "regularization"]], "Internal degrees of freedom": [[36, "internal-degrees-of-freedom"]], "Iterative Integral Equation methods": [[36, "iterative-integral-equation-methods"], [147, "iterative-integral-equation-methods"]], "Closure and optimization method": [[36, "closure-and-optimization-method"]], "Pressure constraint": [[36, "pressure-constraint"]], "Other 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"Post-processing of the potential": [[37, "post-processing-of-the-potential"]], "Clipping of poorly sampled regions": [[37, "clipping-of-poorly-sampled-regions"]], "Resampling": [[37, "resampling"]], "Extrapolation": [[37, "extrapolation"]], "Exporting the table": [[37, "exporting-the-table"]], "An example on non-bonded interactions": [[37, "an-example-on-non-bonded-interactions"]], "Alternatives": [[37, "alternatives"]], "Reference": [[38, "reference"], [151, "reference"], [191, "reference"]], "Programs": [[38, "programs"], [151, "programs"], [191, "programs"]], "csg_boltzmann": [[38, "csg-boltzmann"]], "csg_call": [[38, "csg-call"]], "csg_density": [[38, "csg-density"]], "csg_dlptopol": [[38, "csg-dlptopol"]], "csg_dump": [[38, "csg-dump"]], "csg_fmatch": [[38, "csg-fmatch"]], "csg_gmxtopol": [[38, "csg-gmxtopol"]], "csg_imc_solve": [[38, "csg-imc-solve"]], "csg_inverse": [[38, "csg-inverse"]], "csg_map": [[38, "csg-map"]], "csg_property": [[38, "csg-property"]], "csg_resample": 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"Welcome to VOTCA\u2019s documentation!": [[149, "welcome-to-votca-s-documentation"]], "TOOLS Manual": [[150, "tools-manual"]], "votca_property": [[151, "votca-property"]], "Website and Documentation": [[153, "website-and-documentation"]], "Building the documentation and website locally": [[153, "building-the-documentation-and-website-locally"]], "Rebuilding the website after changes": [[153, "rebuilding-the-website-after-changes"]], "Editing existing pages": [[153, "editing-existing-pages"]], "Writing a new page": [[153, "writing-a-new-page"]], "Changing the theme": [[153, "changing-the-theme"]], "Publishing your changes": [[153, "publishing-your-changes"]], "More Advanced Stuff": [[153, "more-advanced-stuff"]], "DFT + GWBSE Energy Calculation Using CH4": [[154, "DFT-+-GWBSE-Energy-Calculation-Using-CH4"]], "Requirements": [[154, "Requirements"], [155, "Requirements"], [156, "Requirements"], [157, "Requirements"]], "Interacting with the XTP command line interface": [[154, "Interacting-with-the-XTP-command-line-interface"], [156, "Interacting-with-the-XTP-command-line-interface"], [157, "Interacting-with-the-XTP-command-line-interface"]], "Note": [[154, "Note"], [156, "Note"], [157, "Note"]], "Running a calculation with the default options": [[154, "Running-a-calculation-with-the-default-options"]], "Running a calculation using your own input file": [[154, "Running-a-calculation-using-your-own-input-file"]], "Partial Charges": [[154, "Partial-Charges"]], "Spectrum Calculation": [[154, "Spectrum-Calculation"]], "(Optional) Plot the spectrum": [[154, "(Optional)-Plot-the-spectrum"]], "Kinect Monte Carlo Simulations Using LAMMPS": [[155, "Kinect-Monte-Carlo-Simulations-Using-LAMMPS"]], "Setting the environment": [[155, "Setting-the-environment"], [156, "Setting-the-environment"], [157, "Setting-the-environment"]], "Notes": [[155, "Notes"]], "Site energies and pair energy differences": [[155, "Site-energies-and-pair-energy-differences"]], "Plotting the energies": [[155, "Plotting-the-energies"]], "Couplings histrogram": [[155, "Couplings-histrogram"]], "Plotting the coupling histogram": [[155, "Plotting-the-coupling-histogram"]], "KMC simulations of multiple holes or electrons in periodic boundary conditions": [[155, "KMC-simulations-of-multiple-holes-or-electrons-in-periodic-boundary-conditions"]], "QMMM workflow using GROMACS and VOTCA-XTP": [[156, "QMMM-workflow-using-GROMACS-and-VOTCA-XTP"]], "What is this tutorial about": [[156, "What-is-this-tutorial-about"], [157, "What-is-this-tutorial-about"]], "Generate the topology from the Gromacs file": [[156, "Generate-the-topology-from-the-Gromacs-file"], [157, "Generate-the-topology-from-the-Gromacs-file"]], "Check the mapping": [[156, "Check-the-mapping"], [157, "Check-the-mapping"]], "Neighborlist Calculation": [[156, "Neighborlist-Calculation"], [157, "Neighborlist-Calculation"]], "Read reorganization energies": [[156, "Read-reorganization-energies"], [157, 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"mol2orb": [[183, "mol2orb"]], "molpol": [[184, "molpol"]], "neighborlist": [[185, "neighborlist"]], "orb2fchk": [[186, "orb2fchk"]], "orb2mol": [[187, "orb2mol"]], "partialcharges": [[188, "partialcharges"]], "XTP ASE Interface": [[189, "xtp-ase-interface"]], "Environment variables": [[189, "environment-variables"]], "Option parser": [[189, "option-parser"]], "XTP calculator": [[189, "xtp-calculator"]], "Single Point Caclulation": [[189, "single-point-caclulation"]], "Geometry Optimization": [[189, "geometry-optimization"]], "qmmm": [[190, "qmmm"]], "xtp_basisset": [[191, "xtp-basisset"]], "xtp_update_mapfile": [[191, "xtp-update-mapfile"]], "xtp_modify_jobfile": [[191, "xtp-modify-jobfile"]], "xtp_qmmm2qm": [[191, "xtp-qmmm2qm"]], "spectrum": [[192, "spectrum"]], "Charge and Energy Transfer Theory": [[193, "charge-and-energy-transfer-theory"]], "Adiabatic vs Diabatic States": [[193, "adiabatic-vs-diabatic-states"]], "Electron Transfer Rates in the Marcus Picture": [[193, 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19, 22, 28, 29, 33, 38], "appoint": 1, "onlin": 1, "offlin": 1, "event": [1, 155, 194], "represent": [1, 5, 33, 34, 36, 147], "mai": [1, 2, 3, 5, 36, 193, 194], "further": [1, 5, 36, 37, 154, 156, 194], "defin": [1, 2, 4, 5, 10, 22, 27, 33, 34, 35, 36, 38, 54, 128, 147, 148, 158, 189, 190, 193, 194], "abus": 1, "otherwis": [1, 2, 10, 27, 36, 38, 109, 144, 161, 163, 165, 166, 167, 168, 169, 170, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 192, 194, 195], "report": [1, 156, 157], "contact": 1, "team": 1, "votca": [1, 3, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 31, 32, 33, 34, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 151, 152, 153, 154, 155, 160, 162, 171, 189, 191, 194, 197, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209], "googlegroup": 1, "com": [1, 2, 3, 5, 154, 155, 156, 157], "review": 1, "investig": 1, "complaint": 1, "respond": 1, "wai": [1, 2, 5, 27, 32, 34, 36, 38, 51, 60, 62, 99, 108, 110, 147, 157, 161, 162, 191, 193, 194, 201], "circumst": 1, "oblig": 1, "confidenti": 1, "regard": 1, "incid": 1, "detail": [1, 2, 5, 6, 10, 32, 34, 36, 38, 147, 162, 194], "specif": [1, 3, 6, 10, 11, 13, 22, 24, 26, 27, 29, 33, 34, 35, 36, 37, 38, 67, 123, 129, 147, 157, 161, 165, 167, 171, 172, 178, 190], "polici": 1, "separ": [1, 2, 8, 10, 11, 12, 13, 14, 15, 16, 19, 21, 22, 27, 28, 29, 33, 35, 36, 38, 57, 154, 156, 157, 190, 193, 194, 202, 203, 205, 206, 207, 208], "who": 1, "do": [1, 2, 5, 6, 7, 10, 18, 22, 27, 28, 29, 33, 34, 36, 37, 38, 52, 54, 64, 103, 104, 123, 125, 139, 141, 147, 154, 155, 156, 157, 160, 161, 167, 172, 178, 190, 193, 194], "good": [1, 2, 36, 37, 147, 193, 194], "faith": 1, "face": 1, "temporari": [1, 165, 167, 172, 178, 190], "repercuss": 1, "determin": [1, 2, 5, 27, 36, 38, 54, 147, 156, 157, 166, 185, 194], "": [1, 2, 3, 4, 5, 6, 7, 10, 27, 38, 54, 128, 147, 153, 154, 155, 156, 157, 159, 160, 162, 165, 167, 169, 172, 176, 178, 189, 190, 191, 193, 199, 200, 201, 202, 203, 205, 206], "leadership": 1, "adapt": 1, "coven": 1, "version": [1, 2, 5, 6, 23, 27, 32, 33, 36, 38, 67, 151, 152, 153, 154, 155, 156, 157, 162], "1": [1, 2, 3, 5, 7, 10, 11, 20, 22, 26, 27, 29, 31, 33, 35, 36, 37, 38, 115, 116, 121, 123, 126, 128, 129, 136, 147, 148, 151, 152, 154, 155, 156, 157, 159, 160, 164, 165, 167, 168, 171, 172, 178, 179, 180, 185, 188, 190, 191, 193, 194, 199, 200, 201, 202, 203, 205, 206, 207, 208], "4": [1, 2, 5, 6, 7, 27, 33, 36, 38, 125, 147, 154, 155, 156, 157, 159, 160, 161, 165, 167, 172, 178, 180, 184, 190, 193, 194], "avail": [1, 2, 3, 5, 6, 10, 19, 32, 36, 37, 38, 147, 154, 156, 157, 162, 202, 203, 205, 206, 207, 208], "http": [1, 2, 3, 5, 6, 7, 36, 154, 155, 156, 157, 160], "org": [1, 2, 6, 7, 36, 154, 155, 156, 157, 160], "page": [2, 6], "design": [2, 161, 194], "give": [2, 3, 5, 10, 27, 36, 38, 54, 160, 161, 172, 188, 193], "new": [2, 5, 6, 25, 26, 27, 29, 33, 34, 36, 38, 45, 51, 68, 71, 83, 121, 123, 126, 129, 145, 148, 156, 157, 159, 174, 191, 201, 209], "guidelin": [2, 4], "standard": [2, 3, 4, 6, 10, 33, 34, 36, 38, 154, 155, 156, 157, 194], "To": [2, 3, 4, 5, 6, 10, 33, 36, 37, 38, 147, 153, 154, 160, 161, 193, 194], "pleas": [2, 3, 5, 6, 27, 32, 34, 38, 128, 154, 155, 156, 157, 162], "repo": [2, 3, 153], "sure": [2, 5, 10, 32, 37, 38, 153, 162], "much": [2, 3, 4, 5, 36], "possibl": [2, 4, 6, 27, 33, 36, 37, 38, 52, 54, 99, 100, 123, 135, 147, 160, 179, 180, 194], "error": [2, 7, 10, 27, 33, 36, 38, 54, 83, 121, 123, 128, 129, 136, 153, 156, 157, 161, 163, 165, 166, 167, 168, 169, 170, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 192, 195], "messag": [2, 3, 21, 23, 25, 27, 38, 47, 49, 51, 52, 54, 58, 65, 67, 100, 123, 125, 127, 128, 129, 130, 132, 134, 135, 153, 154, 156, 157, 191, 197, 201, 204, 209], "oper": [2, 3, 27, 38, 123, 129, 147, 148, 155, 156, 157, 161, 165, 167, 171, 172, 178, 190, 193, 194], "system": [2, 3, 4, 5, 6, 7, 10, 17, 27, 29, 33, 34, 35, 36, 37, 38, 54, 147, 154, 156, 157, 162, 163, 165, 166, 167, 168, 170, 171, 173, 174, 175, 181, 183, 184, 186, 187, 188, 192, 193], "compil": [2, 3, 5, 151, 152, 154, 155, 156, 157], "wa": [2, 3, 4, 5, 10, 27, 33, 36, 38, 54, 156, 157], "depend": [2, 10, 27, 32, 33, 36, 38, 52, 99, 147, 162, 171, 193, 194], "were": [2, 4, 36, 194], "instal": [2, 6, 34, 38, 149, 153, 154, 155, 156, 157, 161, 162], "being": [2, 3, 6, 10, 36, 38, 193, 194], "run": [2, 3, 6, 9, 10, 18, 27, 30, 32, 33, 34, 38, 64, 118, 119, 147, 153, 155, 156, 157, 158, 159, 175, 178, 179, 189, 194, 202, 203, 205, 206, 207, 208], "can": [2, 3, 5, 6, 9, 10, 14, 19, 25, 27, 29, 33, 34, 35, 36, 37, 38, 57, 81, 83, 147, 148, 149, 153, 154, 155, 156, 157, 159, 160, 161, 163, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 201], "directli": [2, 6, 33, 36, 37, 157, 160], "properli": [2, 33], "automat": [2, 3, 10, 27, 32, 33, 36, 37, 38, 54, 147, 153, 154, 160, 162], "found": [2, 5, 27, 33, 34, 36, 37, 38, 54, 147, 149, 153, 156, 157, 160, 161], "each": [2, 3, 5, 6, 10, 27, 33, 34, 35, 36, 38, 143, 144, 147, 156, 157, 161, 175, 178, 190, 194, 202, 203], "cmake": [2, 153, 161], "target": [2, 3, 5, 7, 10, 27, 30, 36, 38, 73, 91, 109, 117, 145, 147, 159, 184], "your": [2, 5, 6, 32, 158, 162, 189], "easiest": [2, 36], "just": [2, 37, 154, 156, 157, 159], "bot": 2, "pr": [2, 153], "A": [2, 5, 7, 10, 27, 33, 34, 35, 36, 37, 38, 65, 91, 94, 115, 116, 125, 147, 153, 154, 156, 157, 160, 165, 171, 173, 178, 191, 193, 194, 201], "complet": [2, 6, 10, 32, 33, 36, 37, 38, 154, 155, 156, 157, 162, 194], "overview": [2, 5, 36, 153, 194], "doc": [2, 36, 153], "everi": [2, 3, 5, 10, 11, 21, 22, 27, 29, 33, 36, 38, 60, 62, 63, 148, 155, 179, 194], "drag": 2, "chang": [2, 3, 5, 6, 10, 25, 27, 34, 36, 37, 38, 52, 67, 83, 100, 120, 122, 129, 134, 135, 147, 154, 155, 156, 157, 159, 160, 189, 193, 194, 202, 203, 205, 206], "copyright": 2, "fortun": 2, "find": [2, 3, 5, 6, 27, 38, 54, 147, 153, 155, 156, 157, 161, 189, 194], "small": [2, 5, 10, 36, 37, 38, 147, 154, 156, 157, 161, 167, 172, 178, 190, 193, 194], "request": [2, 153, 156, 157], "master": [2, 3, 27, 30, 32, 38, 64, 162, 194], "repositori": [2, 4], "built": [2, 36, 160], "machin": 2, "cloud": 2, "linux": 2, "distribut": [2, 5, 6, 7, 10, 11, 21, 27, 29, 33, 34, 37, 38, 45, 51, 52, 109, 117, 147, 184, 194], "nativ": [2, 3, 156, 157, 160], "support": [2, 5, 6, 27, 33, 36, 37, 38, 141, 191, 201], "For": [2, 3, 4, 5, 6, 10, 21, 32, 33, 34, 36, 38, 147, 149, 154, 156, 157, 159, 161, 162, 174, 186, 191, 193, 194, 197], "non": [2, 3, 6, 10, 27, 28, 29, 33, 34, 36, 38, 52, 99, 100, 134, 135, 144, 156, 157, 193], "instead": [2, 5, 6, 13, 27, 33, 34, 36, 37, 38, 123, 124, 129, 147, 154, 156, 161, 173, 193, 194], "default": [2, 3, 5, 6, 9, 10, 11, 21, 25, 27, 30, 33, 35, 36, 37, 38, 47, 50, 52, 53, 57, 85, 99, 100, 121, 123, 125, 126, 128, 134, 135, 148, 155, 156, 157, 158, 161, 163, 165, 166, 167, 168, 169, 170, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 192, 195], "virtual": 2, "first": [2, 5, 6, 8, 10, 11, 14, 15, 19, 20, 21, 22, 24, 26, 27, 28, 29, 31, 33, 36, 37, 38, 71, 125, 147, 148, 153, 156, 157, 160, 161, 171, 189, 190, 193, 194, 199, 200, 202, 203, 205, 206], "docker": 2, "necessari": [2, 3, 5, 6, 36, 193, 194], "see": [2, 3, 5, 6, 10, 19, 33, 36, 37, 38, 147, 149, 153, 154, 155, 156, 157, 160, 161, 194], "buildenv": 2, 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"far": [2, 5, 147, 153, 174, 194], "superann": 2, "after": [2, 5, 10, 11, 22, 27, 29, 33, 36, 37, 38, 48, 155, 156, 157, 165, 167, 172, 178, 190, 194], "spous": 2, "core": [2, 3, 10, 32, 36, 38, 149, 157, 162, 163, 165, 167, 172, 178, 190], "2": [2, 3, 5, 7, 10, 11, 20, 27, 36, 37, 38, 52, 121, 123, 125, 126, 128, 133, 147, 153, 154, 155, 156, 157, 159, 160, 165, 167, 168, 171, 172, 178, 188, 190, 192, 193, 194], "superdori": 2, "administr": 2, "mpi": [2, 5], "p": [2, 3, 4, 5, 6, 7, 10, 27, 36, 38, 65, 91, 94, 147, 154, 156, 157, 163, 165, 166, 167, 168, 169, 170, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 192, 193, 195, 202, 203, 205, 206, 207, 208], "birthplac": 2, "superuzma": 2, "superkurt": 2, "occas": 2, "kurt": 2, "kremer": [2, 7, 27, 38, 91, 116], "60th": 2, "birthdai": 2, "5": [2, 3, 5, 7, 10, 36, 38, 154, 155, 156, 157, 159, 160, 165, 167, 171, 172, 173, 174, 175, 176, 178, 184, 185, 190, 191, 192, 193, 194, 201], "supervictor": 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10, 36, 38, 147, 154, 193, 194], "practices1": 2, "practices2": 2, "few": [2, 10, 27, 36, 38, 81, 153], "goe": 2, "filenam": [2, 10, 38, 157, 163, 165, 166, 167, 168, 169, 170, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 191, 192, 195, 201, 209], "written": [2, 5, 6, 10, 33, 36, 37, 38, 147, 153, 154, 155, 156, 157, 172, 177, 178, 180, 190, 194], "lowercas": [2, 36], "same": [2, 4, 5, 6, 10, 27, 33, 36, 37, 38, 125, 147, 154, 155, 172, 188, 190], "work": [2, 3, 5, 6, 8, 11, 14, 15, 19, 20, 22, 24, 26, 27, 28, 29, 31, 33, 36, 37, 38, 47, 54, 129, 147, 153, 154, 155, 157, 160, 194], "rel": [2, 7, 10, 26, 27, 32, 38, 63, 107, 114, 123, 146, 162], "quotat": 2, "mark": [2, 27, 36, 37, 38, 54], "h": [2, 5, 7, 8, 9, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 22, 24, 26, 27, 28, 29, 31, 36, 38, 47, 49, 51, 52, 58, 64, 65, 67, 100, 121, 123, 125, 126, 127, 128, 129, 130, 132, 134, 135, 147, 151, 152, 154, 155, 156, 157, 169, 171, 176, 182, 190, 191, 193, 194, 197, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209], "anoth": [2, 3, 36, 37, 147, 194], "modul": [2, 3, 34, 153, 159, 160], "want": [2, 5, 10, 33, 36, 38, 153, 154, 157, 159, 160, 161, 189, 191, 201], "anglular": 2, "bracket": 2, "One": [2, 3, 7, 10, 36, 38], "guard": 2, "templat": [2, 5, 10, 12, 27, 38, 70], "votca_votca": 2, "name_class": 2, "name_h": 2, "where": [2, 3, 5, 10, 20, 27, 28, 33, 35, 36, 37, 38, 113, 115, 147, 148, 153, 161, 165, 167, 171, 172, 178, 188, 190, 193, 194], "replac": [2, 10, 27, 38, 51, 135, 161, 194], "whichev": 2, "compon": [2, 5, 7, 10, 27, 38, 90, 91, 154, 165, 167, 172, 178, 190], "describ": [2, 4, 6, 27, 33, 34, 36, 37, 38, 65, 91, 94, 147, 148, 154, 155, 156, 157, 193, 194], "ifndef": 2, "endif": 2, "never": [2, 36, 161], "namespac": 2, "avoid": [2, 27, 36, 37, 38, 123, 193, 194], "If": [2, 3, 4, 5, 6, 10, 11, 13, 22, 25, 29, 32, 33, 36, 37, 38, 147, 153, 154, 155, 157, 159, 161, 162, 167, 172, 178, 190, 193, 194], "forward": [2, 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b/tools/reference.html index 9b267ad9c..c0e283f5c 100644 --- a/tools/reference.html +++ b/tools/reference.html @@ -125,7 +125,7 @@

SYNOPSIS

DESCRIPTION¶

votca_property -votca_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)

+votca_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)

Helper for parsing XML files

diff --git a/tools/votca_property.html b/tools/votca_property.html index d616a9544..f2826dcc1 100644 --- a/tools/votca_property.html +++ b/tools/votca_property.html @@ -107,7 +107,7 @@

SYNOPSIS

DESCRIPTION¶

votca_property -votca_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)

+votca_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)

Helper for parsing XML files

diff --git a/xtp-tutorials/DFTGWBSE_ENERGY.html b/xtp-tutorials/DFTGWBSE_ENERGY.html index 4fc75b220..fcc2069a3 100644 --- a/xtp-tutorials/DFTGWBSE_ENERGY.html +++ b/xtp-tutorials/DFTGWBSE_ENERGY.html @@ -155,7 +155,7 @@

Interacting with the XTP command line interface 
 
-... ... 2024-8-16 5:15:1 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08
-... ... 2024-8-16 5:15:1 Calculating ESP at CHELPG grid points
+... ... 2024-8-23 5:29:59 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08
+... ... 2024-8-23 5:29:59 Calculating ESP at CHELPG grid points
@@ -332,8 +332,8 @@

Partial Charges 
 
-... ... 2024-8-16 5:15:4 Netcharge constrained to 0
-... ...  Sum of fitted charges: 2.42306e-14
+... ... 2024-8-23 5:30:1 Netcharge constrained to 0
+... ...  Sum of fitted charges: 2.42549e-14
 ... ...  RMSE of fit:  0.00221585
 ... ...  RRMSE of fit: 0.107179
 ... ... El Dipole from fitted charges [e*bohr]:
@@ -368,7 +368,7 @@ 
Spectrum Calculation(Optional) Plot the spectrum
 <>:5: SyntaxWarning: invalid escape sequence '\s'
 <>:5: SyntaxWarning: invalid escape sequence '\s'
-/tmp/ipykernel_11645/3151737206.py:5: SyntaxWarning: invalid escape sequence '\s'
+/tmp/ipykernel_13597/3151737206.py:5: SyntaxWarning: invalid escape sequence '\s'
   df = pd.read_table("methane_spectrum.dat", comment="#", sep='\s+',names=columns)

diff --git a/xtp-tutorials/DFTGWBSE_ENERGY.ipynb b/xtp-tutorials/DFTGWBSE_ENERGY.ipynb index 6d4ae67d5..26745ce38 100644 --- a/xtp-tutorials/DFTGWBSE_ENERGY.ipynb +++ b/xtp-tutorials/DFTGWBSE_ENERGY.ipynb @@ -43,10 +43,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:14:51.526878Z", - "iopub.status.busy": "2024-08-16T05:14:51.526688Z", - "iopub.status.idle": "2024-08-16T05:14:51.656764Z", - "shell.execute_reply": "2024-08-16T05:14:51.656178Z" + "iopub.execute_input": "2024-08-23T05:29:48.970962Z", + "iopub.status.busy": "2024-08-23T05:29:48.970777Z", + "iopub.status.idle": "2024-08-23T05:29:49.101089Z", + "shell.execute_reply": "2024-08-23T05:29:49.100419Z" } }, "outputs": [ @@ -61,7 +61,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Runs excitation/charge transport tools\r\n", "\r\n", @@ -111,10 +111,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:14:51.659983Z", - "iopub.status.busy": "2024-08-16T05:14:51.659756Z", - "iopub.status.idle": "2024-08-16T05:14:56.564965Z", - "shell.execute_reply": "2024-08-16T05:14:56.564361Z" + "iopub.execute_input": "2024-08-23T05:29:49.104342Z", + "iopub.status.busy": "2024-08-23T05:29:49.104146Z", + "iopub.status.idle": "2024-08-23T05:29:54.222278Z", + "shell.execute_reply": "2024-08-23T05:29:54.221619Z" } }, "outputs": [], @@ -142,10 +142,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:14:56.568494Z", - "iopub.status.busy": "2024-08-16T05:14:56.568020Z", - "iopub.status.idle": "2024-08-16T05:14:56.802901Z", - "shell.execute_reply": "2024-08-16T05:14:56.802312Z" + "iopub.execute_input": "2024-08-23T05:29:54.225682Z", + "iopub.status.busy": "2024-08-23T05:29:54.225256Z", + "iopub.status.idle": "2024-08-23T05:29:54.459240Z", + "shell.execute_reply": "2024-08-23T05:29:54.458670Z" } }, "outputs": [ @@ -175,10 +175,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:14:56.805889Z", - "iopub.status.busy": "2024-08-16T05:14:56.805678Z", - "iopub.status.idle": "2024-08-16T05:14:56.917815Z", - "shell.execute_reply": "2024-08-16T05:14:56.917112Z" + "iopub.execute_input": "2024-08-23T05:29:54.462121Z", + "iopub.status.busy": "2024-08-23T05:29:54.461908Z", + "iopub.status.idle": "2024-08-23T05:29:54.573366Z", + "shell.execute_reply": "2024-08-23T05:29:54.572762Z" } }, "outputs": [ @@ -222,10 +222,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:14:56.921247Z", - "iopub.status.busy": "2024-08-16T05:14:56.920919Z", - "iopub.status.idle": "2024-08-16T05:14:57.032685Z", - "shell.execute_reply": "2024-08-16T05:14:57.032005Z" + "iopub.execute_input": "2024-08-23T05:29:54.576424Z", + "iopub.status.busy": "2024-08-23T05:29:54.576042Z", + "iopub.status.idle": "2024-08-23T05:29:54.686199Z", + "shell.execute_reply": "2024-08-23T05:29:54.685595Z" } }, "outputs": [ @@ -254,10 +254,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:14:57.035881Z", - "iopub.status.busy": "2024-08-16T05:14:57.035515Z", - "iopub.status.idle": "2024-08-16T05:15:01.456426Z", - "shell.execute_reply": "2024-08-16T05:15:01.455810Z" + "iopub.execute_input": "2024-08-23T05:29:54.688785Z", + "iopub.status.busy": "2024-08-23T05:29:54.688578Z", + "iopub.status.idle": "2024-08-23T05:29:59.064820Z", + "shell.execute_reply": "2024-08-23T05:29:59.064214Z" } }, "outputs": [], @@ -285,10 +285,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:01.460030Z", - "iopub.status.busy": "2024-08-16T05:15:01.459614Z", - "iopub.status.idle": "2024-08-16T05:15:04.138145Z", - "shell.execute_reply": "2024-08-16T05:15:04.137560Z" + "iopub.execute_input": "2024-08-23T05:29:59.068226Z", + "iopub.status.busy": "2024-08-23T05:29:59.067712Z", + "iopub.status.idle": "2024-08-23T05:30:01.745521Z", + "shell.execute_reply": "2024-08-23T05:30:01.744900Z" } }, "outputs": [ @@ -303,7 +303,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing tool\r\n", "... partialcharges Evaluating tool\r\n", @@ -317,8 +317,8 @@ "output_type": "stream", "text": [ "\r\n", - "... ... 2024-8-16 5:15:1 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n", - "... ... 2024-8-16 5:15:1 Calculating ESP at CHELPG grid points" + "... ... 2024-8-23 5:29:59 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n", + "... ... 2024-8-23 5:29:59 Calculating ESP at CHELPG grid points" ] }, { @@ -326,8 +326,8 @@ "output_type": "stream", "text": [ "\r\n", - "... ... 2024-8-16 5:15:4 Netcharge constrained to 0\r\n", - "... ... Sum of fitted charges: 2.42306e-14\r\n", + "... ... 2024-8-23 5:30:1 Netcharge constrained to 0\r\n", + "... ... Sum of fitted charges: 2.42549e-14\r\n", "... ... RMSE of fit: 0.00221585\r\n", "... ... RRMSE of fit: 0.107179\r\n", "... ... El Dipole from fitted charges [e*bohr]:\r\n", @@ -355,10 +355,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:04.141169Z", - "iopub.status.busy": "2024-08-16T05:15:04.140963Z", - "iopub.status.idle": "2024-08-16T05:15:04.276396Z", - "shell.execute_reply": "2024-08-16T05:15:04.275822Z" + "iopub.execute_input": "2024-08-23T05:30:01.748509Z", + "iopub.status.busy": "2024-08-23T05:30:01.748301Z", + "iopub.status.idle": "2024-08-23T05:30:01.884177Z", + "shell.execute_reply": "2024-08-23T05:30:01.883541Z" } }, "outputs": [ @@ -373,7 +373,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n", + "xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n", "\r\n", "Initializing tool\r\n", "... spectrum Evaluating tool\r\n", @@ -415,10 +415,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:04.279668Z", - "iopub.status.busy": "2024-08-16T05:15:04.279442Z", - "iopub.status.idle": "2024-08-16T05:15:06.088900Z", - "shell.execute_reply": "2024-08-16T05:15:06.088324Z" + "iopub.execute_input": "2024-08-23T05:30:01.887595Z", + "iopub.status.busy": "2024-08-23T05:30:01.887187Z", + "iopub.status.idle": "2024-08-23T05:30:03.673055Z", + "shell.execute_reply": "2024-08-23T05:30:03.672357Z" } }, "outputs": [ @@ -470,10 +470,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:15:06.092274Z", - "iopub.status.busy": "2024-08-16T05:15:06.092050Z", - "iopub.status.idle": "2024-08-16T05:15:07.177975Z", - "shell.execute_reply": "2024-08-16T05:15:07.177360Z" + "iopub.execute_input": "2024-08-23T05:30:03.676030Z", + "iopub.status.busy": "2024-08-23T05:30:03.675825Z", + "iopub.status.idle": "2024-08-23T05:30:04.725632Z", + "shell.execute_reply": "2024-08-23T05:30:04.725068Z" } }, "outputs": [ @@ -483,7 +483,7 @@ "text": [ "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n", "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n", - "/tmp/ipykernel_11645/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n", + "/tmp/ipykernel_13597/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n", " df = pd.read_table(\"methane_spectrum.dat\", comment=\"#\", sep='\\s+',names=columns)\n" ] }, diff --git a/xtp-tutorials/LAMMPS_KMC.html b/xtp-tutorials/LAMMPS_KMC.html index d221df847..c24a2e8a6 100644 --- a/xtp-tutorials/LAMMPS_KMC.html +++ b/xtp-tutorials/LAMMPS_KMC.html @@ -194,7 +194,7 @@

Site energies and pair energy differences @@ -220,11 +224,8 @@

Site energies and pair energy differences 
 
-... ... Short-listed 1000 segments (pattern='*')
-... ... ... NOTE Statistics of site energies and spatial correlations thereof are based on the short-listed segments only.
-... ... ...      Statistics of site-energy differences operate on the full list.
-... ... excited state e
 ... ... excited state h
+... ... excited state s
@@ -233,7 +234,7 @@

Site energies and pair energy differences 
 
-... ... excited state s
+... ... excited state t

@@ -242,7 +243,6 @@

Site energies and pair energy differences 
 
-... ... excited state t
 Changes have not been written to state file.

@@ -293,7 +293,7 @@

Plotting the energies
 <>:5: SyntaxWarning: invalid escape sequence '\s'
 <>:5: SyntaxWarning: invalid escape sequence '\s'
-/tmp/ipykernel_11686/2362228021.py:5: SyntaxWarning: invalid escape sequence '\s'
+/tmp/ipykernel_13638/2362228021.py:5: SyntaxWarning: invalid escape sequence '\s'
   df = pd.read_table("eanalyze.pairhist_e.out", comment="#", sep='\s+',names=columns, skiprows=2)
@@ -349,7 +349,7 @@

Couplings histrogramPlotting the coupling histogram
 <>:2: SyntaxWarning: invalid escape sequence '\s'
 <>:2: SyntaxWarning: invalid escape sequence '\s'
-/tmp/ipykernel_11686/886975016.py:2: SyntaxWarning: invalid escape sequence '\s'
+/tmp/ipykernel_13638/886975016.py:2: SyntaxWarning: invalid escape sequence '\s'
   df = pd.read_table("ianalyze.ihist_h.out", comment="#", sep='\s+',names=columns, skiprows=2)
 /usr/lib/python3.12/site-packages/seaborn/axisgrid.py:854: FutureWarning:
 
@@ -443,7 +443,7 @@ 
KMC simulations of multiple holes or electrons in periodic boundary conditio
 please read and cite: https://doi.org/10.21105/joss.06864
 and submit bugs to https://github.com/votca/votca/issues
 
-xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)
+xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)
 
 Initializing calculator
 ... kmcmultiple
@@ -459,6 +459,8 @@ 
KMC simulations of multiple holes or electrons in periodic boundary conditio
 

 
 ....
+... kmcmultiple
+ Using 1 threads
 

 
 

@@ -466,8 +468,7 @@ 
KMC simulations of multiple holes or electrons in periodic boundary conditio
 

 

 
-... kmcmultiple
- Using 1 threads
+
  ...
 -----------------------------------
       KMC FOR MULTIPLE CHARGES
diff --git a/xtp-tutorials/LAMMPS_KMC.ipynb b/xtp-tutorials/LAMMPS_KMC.ipynb
index 30c4fb978..98249d82b 100644
--- a/xtp-tutorials/LAMMPS_KMC.ipynb
+++ b/xtp-tutorials/LAMMPS_KMC.ipynb
@@ -35,10 +35,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:09.793139Z",
-     "iopub.status.busy": "2024-08-16T05:15:09.792951Z",
-     "iopub.status.idle": "2024-08-16T05:15:11.485835Z",
-     "shell.execute_reply": "2024-08-16T05:15:11.485219Z"
+     "iopub.execute_input": "2024-08-23T05:30:07.178793Z",
+     "iopub.status.busy": "2024-08-23T05:30:07.178606Z",
+     "iopub.status.idle": "2024-08-23T05:30:08.844984Z",
+     "shell.execute_reply": "2024-08-23T05:30:08.844362Z"
     }
    },
    "outputs": [
@@ -108,10 +108,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:11.489259Z",
-     "iopub.status.busy": "2024-08-16T05:15:11.489059Z",
-     "iopub.status.idle": "2024-08-16T05:15:12.554269Z",
-     "shell.execute_reply": "2024-08-16T05:15:12.553702Z"
+     "iopub.execute_input": "2024-08-23T05:30:08.848599Z",
+     "iopub.status.busy": "2024-08-23T05:30:08.848225Z",
+     "iopub.status.idle": "2024-08-23T05:30:09.888458Z",
+     "shell.execute_reply": "2024-08-23T05:30:09.887791Z"
     }
    },
    "outputs": [
@@ -126,7 +126,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eanalyze\r\n",
@@ -142,7 +142,11 @@
      "text": [
       ".... \r\n",
       "... eanalyze\r\n",
-      " Using 1 threads"
+      " Using 1 threads\r\n",
+      "... ... Short-listed 1000 segments (pattern='*')\r\n",
+      "... ... ... NOTE Statistics of site energies and spatial correlations thereof are based on the short-listed segments only. \r\n",
+      "... ... ...      Statistics of site-energy differences operate on the full list.\r\n",
+      "... ... excited state e"
      ]
     },
     {
@@ -150,11 +154,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "... ... Short-listed 1000 segments (pattern='*')\r\n",
-      "... ... ... NOTE Statistics of site energies and spatial correlations thereof are based on the short-listed segments only. \r\n",
-      "... ... ...      Statistics of site-energy differences operate on the full list.\r\n",
-      "... ... excited state e\r\n",
-      "... ... excited state h"
+      "... ... excited state h\r\n",
+      "... ... excited state s"
      ]
     },
     {
@@ -162,7 +163,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "... ... excited state s"
+      "... ... excited state t"
      ]
     },
     {
@@ -170,7 +171,6 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "... ... excited state t\r\n",
       "Changes have not been written to state file.\r\n"
      ]
     }
@@ -191,10 +191,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:12.557388Z",
-     "iopub.status.busy": "2024-08-16T05:15:12.556895Z",
-     "iopub.status.idle": "2024-08-16T05:15:12.668979Z",
-     "shell.execute_reply": "2024-08-16T05:15:12.668244Z"
+     "iopub.execute_input": "2024-08-23T05:30:09.891507Z",
+     "iopub.status.busy": "2024-08-23T05:30:09.891099Z",
+     "iopub.status.idle": "2024-08-23T05:30:10.002803Z",
+     "shell.execute_reply": "2024-08-23T05:30:10.002245Z"
     }
    },
    "outputs": [
@@ -228,10 +228,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:12.672692Z",
-     "iopub.status.busy": "2024-08-16T05:15:12.672210Z",
-     "iopub.status.idle": "2024-08-16T05:15:13.766525Z",
-     "shell.execute_reply": "2024-08-16T05:15:13.765584Z"
+     "iopub.execute_input": "2024-08-23T05:30:10.005472Z",
+     "iopub.status.busy": "2024-08-23T05:30:10.005273Z",
+     "iopub.status.idle": "2024-08-23T05:30:11.056006Z",
+     "shell.execute_reply": "2024-08-23T05:30:11.055246Z"
     }
    },
    "outputs": [
@@ -241,7 +241,7 @@
      "text": [
       "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
       "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
-      "/tmp/ipykernel_11686/2362228021.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
+      "/tmp/ipykernel_13638/2362228021.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
       "  df = pd.read_table(\"eanalyze.pairhist_e.out\", comment=\"#\", sep='\\s+',names=columns, skiprows=2)\n"
      ]
     },
@@ -300,10 +300,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:13.769218Z",
-     "iopub.status.busy": "2024-08-16T05:15:13.769018Z",
-     "iopub.status.idle": "2024-08-16T05:15:14.692222Z",
-     "shell.execute_reply": "2024-08-16T05:15:14.691618Z"
+     "iopub.execute_input": "2024-08-23T05:30:11.058587Z",
+     "iopub.status.busy": "2024-08-23T05:30:11.058384Z",
+     "iopub.status.idle": "2024-08-23T05:30:11.979211Z",
+     "shell.execute_reply": "2024-08-23T05:30:11.978581Z"
     }
    },
    "outputs": [
@@ -318,7 +318,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... ianalyze\r\n",
@@ -358,10 +358,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:14.695592Z",
-     "iopub.status.busy": "2024-08-16T05:15:14.695369Z",
-     "iopub.status.idle": "2024-08-16T05:15:14.872836Z",
-     "shell.execute_reply": "2024-08-16T05:15:14.871966Z"
+     "iopub.execute_input": "2024-08-23T05:30:11.982153Z",
+     "iopub.status.busy": "2024-08-23T05:30:11.981936Z",
+     "iopub.status.idle": "2024-08-23T05:30:12.156007Z",
+     "shell.execute_reply": "2024-08-23T05:30:12.155336Z"
     }
    },
    "outputs": [
@@ -371,7 +371,7 @@
      "text": [
       "<>:2: SyntaxWarning: invalid escape sequence '\\s'\n",
       "<>:2: SyntaxWarning: invalid escape sequence '\\s'\n",
-      "/tmp/ipykernel_11686/886975016.py:2: SyntaxWarning: invalid escape sequence '\\s'\n",
+      "/tmp/ipykernel_13638/886975016.py:2: SyntaxWarning: invalid escape sequence '\\s'\n",
       "  df = pd.read_table(\"ianalyze.ihist_h.out\", comment=\"#\", sep='\\s+',names=columns, skiprows=2)\n",
       "/usr/lib/python3.12/site-packages/seaborn/axisgrid.py:854: FutureWarning: \n",
       "\n",
@@ -421,10 +421,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:14.875833Z",
-     "iopub.status.busy": "2024-08-16T05:15:14.875458Z",
-     "iopub.status.idle": "2024-08-16T05:15:15.791906Z",
-     "shell.execute_reply": "2024-08-16T05:15:15.791304Z"
+     "iopub.execute_input": "2024-08-23T05:30:12.158619Z",
+     "iopub.status.busy": "2024-08-23T05:30:12.158417Z",
+     "iopub.status.idle": "2024-08-23T05:30:13.050233Z",
+     "shell.execute_reply": "2024-08-23T05:30:13.049574Z"
     }
    },
    "outputs": [
@@ -439,7 +439,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... kmcmultiple\r\n",
@@ -453,15 +453,16 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      ".... \r\n"
+      ".... \r\n",
+      "... kmcmultiple\r\n",
+      " Using 1 threads"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "... kmcmultiple\r\n",
-      " Using 1 threads\r\n",
+      "\r\n",
       " ... \r\n",
       "-----------------------------------\r\n",
       "      KMC FOR MULTIPLE CHARGES\r\n",
diff --git a/xtp-tutorials/QMMM_GROMACS.html b/xtp-tutorials/QMMM_GROMACS.html
index 69212f71a..d7966cc58 100644
--- a/xtp-tutorials/QMMM_GROMACS.html
+++ b/xtp-tutorials/QMMM_GROMACS.html
@@ -135,7 +135,7 @@ 
Interacting with the XTP command line interface|----|—-|----|—-|----|—-|----|—-|----|—-|
-***********************
+*********************************
 </pre>

 

 
 
{ldots} {ldots} Evaluating

 
0%   10   20   30   40   50   60   70   80   90   100%
 |----|—-|----|—-|----|—-|----|—-|----|—-|
-***********************
+*********************************
 end{sphinxVerbatim}

 

 

 
… … Evaluating
0%   10   20   30   40   50   60   70   80   90   100%
 |----|—-|----|—-|----|—-|----|—-|----|—-|
-***********************

+*********************************

 

 
 

@@ -374,7 +374,7 @@ 
Neighborlist Calculation
 
-************************
+**************
 
  ... ... Created 21093 direct pairs.
  ... ... Determining classical pairs
@@ -414,7 +414,7 @@ 
Read reorganization energies
 
 ....
+

+
+

+

+

+

+
 ... qmmm
 ... ... Writing job file qmmm_mm_jobs.xml
 

@@ -565,7 +572,7 @@ 
Compute site energy
 
 ....
+... qmmm
 

 
 

@@ -592,7 +600,7 @@ 
Compute site energy
 
-... qmmm
+
 MST ERR Job file = 'qmmm_mm_jobs.xml', cache size =  8
 MST ERR Initialize jobs from qmmm_mm_jobs.xml
 

@@ -626,18 +634,18 @@ 
Compute site energy
@@ -650,21 +658,29 @@ 
Compute site energy
+

+

+

+
+
 T00 ERR ...  Regions created
 T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -1
 T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14
-T00 ERR ... 2024-8-16 5:15:26 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb
-T00 ERR ... 2024-8-16 5:15:26 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
-T00 ERR ... 2024-8-16 5:15:26 --Inter Region SCF Iteration 1 of 1
-T00 ERR ... 2024-8-16 5:15:26 Evaluating polarregion 0
-T00 ERR ... 2024-8-16 5:15:26 Evaluating interaction between polarregion 0 and staticregion 1
-T00 ERR ... 2024-8-16 5:15:26 Starting Solving for classical polarization with 255 degrees of freedom.
-T00 ERR ... 2024-8-16 5:15:26 CG: #iterations: 25, estimated error: 3.557931949e-05
+T00 ERR ... 2024-8-23 5:30:23 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb
+T00 ERR ... 2024-8-23 5:30:23 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
+T00 ERR ... 2024-8-23 5:30:23 --Inter Region SCF Iteration 1 of 1
+T00 ERR ... 2024-8-23 5:30:23 Evaluating polarregion 0
+T00 ERR ... 2024-8-23 5:30:23 Evaluating interaction between polarregion 0 and staticregion 1
+T00 ERR ... 2024-8-23 5:30:23 Starting Solving for classical polarization with 255 degrees of freedom.
+T00 ERR ... 2024-8-23 5:30:23 CG: #iterations: 25, estimated error: 3.559677137e-05
 T00 ERR ...   Total static energy [hrt]= -0.0009055590147
 T00 ERR ...   Total polar energy [hrt]= -0.03058901388
 T00 ERR ...  Total energy [hrt]= -0.0314945729
-T00 ERR ... 2024-8-16 5:15:26 Evaluating staticregion 1
-T00 ERR ... 2024-8-16 5:15:26 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2024-8-23 5:30:23 Evaluating staticregion 1
+T00 ERR ... 2024-8-23 5:30:23 Writing checkpoint to checkpoint_iter_1.hdf5
 

 
 

@@ -677,29 +693,21 @@ 
Compute site energy
-

-

-

-
-
 T00 ERR ...  Regions created
 T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= 1
 T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14
-T00 ERR ... 2024-8-16 5:15:26 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb
-T00 ERR ... 2024-8-16 5:15:26 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
-T00 ERR ... 2024-8-16 5:15:26 --Inter Region SCF Iteration 1 of 1
-T00 ERR ... 2024-8-16 5:15:26 Evaluating polarregion 0
-T00 ERR ... 2024-8-16 5:15:26 Evaluating interaction between polarregion 0 and staticregion 1
-T00 ERR ... 2024-8-16 5:15:26 Starting Solving for classical polarization with 255 degrees of freedom.
-T00 ERR ... 2024-8-16 5:15:26 CG: #iterations: 6, estimated error: 1.527283514e-05
+T00 ERR ... 2024-8-23 5:30:23 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb
+T00 ERR ... 2024-8-23 5:30:23 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
+T00 ERR ... 2024-8-23 5:30:23 --Inter Region SCF Iteration 1 of 1
+T00 ERR ... 2024-8-23 5:30:23 Evaluating polarregion 0
+T00 ERR ... 2024-8-23 5:30:23 Evaluating interaction between polarregion 0 and staticregion 1
+T00 ERR ... 2024-8-23 5:30:23 Starting Solving for classical polarization with 255 degrees of freedom.
+T00 ERR ... 2024-8-23 5:30:23 CG: #iterations: 6, estimated error: 1.527283514e-05
 T00 ERR ...   Total static energy [hrt]= 0.001994038371
 T00 ERR ...   Total polar energy [hrt]= -0.02768723937
 T00 ERR ...  Total energy [hrt]= -0.025693201
-T00 ERR ... 2024-8-16 5:15:26 Evaluating staticregion 1
-T00 ERR ... 2024-8-16 5:15:26 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2024-8-23 5:30:23 Evaluating staticregion 1
+T00 ERR ... 2024-8-23 5:30:23 Writing checkpoint to checkpoint_iter_1.hdf5
 

 

 

@@ -715,18 +723,18 @@ 
Compute site energy
@@ -789,7 +797,7 @@ 
Compute site energy
 
 ....
+... qmmm
 

 
 

@@ -816,19 +825,12 @@ 
Compute site energy
 
-... qmmm
+
 Found 1 states of type e
 Found 1 states of type h
 Found 1 states of type s
 Found 1 states of type n
 3996 incomplete jobs found.
-

-
-

-

-

-

-
 
 

 

@@ -865,7 +867,7 @@ 
Site energy and pair energy analysisQM energy calculationQM energy calculation
 
 ....
+... eqm
+MST ERR Job file = 'eqm.jobs', cache size =  1
+MST ERR Initialize jobs from eqm.jobs
 

 
 

@@ -1089,9 +1094,7 @@ 
QM energy calculation
 

 
-... eqm
-MST ERR Job file = 'eqm.jobs', cache size =  1
-MST ERR Initialize jobs from eqm.jobs
+
 MST ERR Registered 1000 jobs.
 T00 ERR ... Requesting next job
 

@@ -1104,7 +1107,7 @@ 
QM energy calculation

 
@@ -1133,8 +1136,8 @@ 
QM energy calculation
 
 
-T00 ERR ... 2024-8-16 5:15:33 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08
-T00 ERR ... 2024-8-16 5:15:33 Calculating ESP at CHELPG grid points
+T00 ERR ... 2024-8-23 5:30:31 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08
+T00 ERR ... 2024-8-23 5:30:31 Calculating ESP at CHELPG grid points
 

 
 

@@ -1143,8 +1146,8 @@ 
QM energy calculation
 
 
-T00 ERR ... 2024-8-16 5:15:34 Netcharge constrained to -0
-T00 ERR ...  Sum of fitted charges: -4.16334e-17
+T00 ERR ... 2024-8-23 5:30:32 Netcharge constrained to -0
+T00 ERR ...  Sum of fitted charges: -5.55112e-17
 T00 ERR ...  RMSE of fit:  0.00116442
 T00 ERR ...  RRMSE of fit: 0.0678743
 T00 ERR ... El Dipole from fitted charges [e*bohr]:
@@ -1152,11 +1155,12 @@ 
QM energy calculation

 
 

@@ -1165,9 +1169,8 @@ 
QM energy calculation
 
 
-T00 ERR ... Assign jobs from stack
 T00 ERR ... Next job: ID = 1
-T00 ERR ... 2024-8-16 5:15:34 Evaluating site 1
+T00 ERR ... 2024-8-23 5:30:32 Evaluating site 1
 T00 ERR ... Running DFT
 

 
@@ -1196,8 +1199,8 @@ 
QM energy calculation
 
 
-T00 ERR ... 2024-8-16 5:15:37 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08
-T00 ERR ... 2024-8-16 5:15:37 Calculating ESP at CHELPG grid points
+T00 ERR ... 2024-8-23 5:30:34 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08
+T00 ERR ... 2024-8-23 5:30:34 Calculating ESP at CHELPG grid points
 

 
 

@@ -1206,8 +1209,8 @@ 
QM energy calculation
 
 
-T00 ERR ... 2024-8-16 5:15:38 Netcharge constrained to -0
-T00 ERR ...  Sum of fitted charges: -1.66533e-16
+T00 ERR ... 2024-8-23 5:30:35 Netcharge constrained to -0
+T00 ERR ...  Sum of fitted charges: -2.77556e-16
 T00 ERR ...  RMSE of fit:  0.00114403
 T00 ERR ...  RRMSE of fit: 0.0642009
 T00 ERR ... El Dipole from fitted charges [e*bohr]:
@@ -1215,23 +1218,14 @@ 
QM energy calculation

-
-

-

-

-

-
-
 T00 ERR ... Sync did not yield any new jobs.
 T00 ERR ... Next job: ID = - (none available)
-MST ERR Assign jobs from stack
 

 

 

@@ -1240,6 +1234,7 @@ 
QM energy calculation
 
 
+MST ERR Assign jobs from stack
 Changes have not been written to state file.
 

 
@@ -1311,7 +1306,7 @@ 
QM calculation for pairs
 
 ....
+

+
+

+

+

+

+
 ... iqm
 ... ... Writing job file iqm.jobs
 

@@ -1376,7 +1378,7 @@ 
QM calculation for pairs
 
 T00 ERR ... Next job: ID = 0=> [ 0%]
-T00 ERR ... 2024-8-16 5:15:41 Evaluating pair 0 [0:1] out of 21093
+T00 ERR ... 2024-8-23 5:30:38 Evaluating pair 0 [0:1] out of 21093
 T00 ERR ... Running DFT
 

 
@@ -1452,15 +1454,7 @@ 
QM calculation for pairs
 
 T00 ERR ... Running BSECoupling
-

-
-

-

-

-

-
-
-T00 ERR ... 2024-8-16 5:15:44 Finished evaluating pair 0:1
+T00 ERR ... 2024-8-23 5:30:41 Finished evaluating pair 0:1
 T00 ERR ... Orb file is not saved according to options
 T00 ERR ... Reporting job results
 
@@ -1525,7 +1519,7 @@ 
QM calculation for pairs
 please read and cite: https://doi.org/10.21105/joss.06864
 and submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)
+xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)
 
 Initializing calculator
 ... iexcitoncl
@@ -1693,7 +1687,7 @@ 
Coupling
 please read and cite: https://doi.org/10.21105/joss.06864
 and submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)
+xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)
 
 Initializing calculator
 ... iexcitoncl
@@ -1751,7 +1745,7 @@ 
Coupling
 
 
 T00 ERR ... Next job: ID = 0=> [ 0%]
-T00 ERR ... 2024-8-16 5:15:49 Evaluating pair 0 [0:2]
+T00 ERR ... 2024-8-23 5:30:46 Evaluating pair 0 [0:2]
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
@@ -1814,7 +1808,7 @@ 
Coupling
 please read and cite: https://doi.org/10.21105/joss.06864
 and submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)
+xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)
 
 Initializing calculator
 ... iexcitoncl
@@ -1887,7 +1881,7 @@ 
Coupling analysis
 
 T00 ERR ... Next job: ID = 0=> [ 0%]
+T00 ERR ...  Regions created
+T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -1.39927e+14
+T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.09315e-15
+T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.86711e-15
+T00 ERR ... 2024-8-23 5:30:52 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb
 

 

 

@@ -2139,30 +2138,25 @@ 
QMMM calculations
 
 
-T00 ERR ...  Regions created
-T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -1.40672e+14
-T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.09315e-15
-T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.86711e-15
-T00 ERR ... 2024-8-16 5:15:55 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb
-T00 ERR ... 2024-8-16 5:15:55 --Inter Region SCF Iteration 1 of 50
-T00 ERR ... 2024-8-16 5:15:55 Evaluating qmregion 0
-T00 ERR ... 2024-8-16 5:15:55 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-8-16 5:15:55 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-8-23 5:30:52 --Inter Region SCF Iteration 1 of 50
+T00 ERR ... 2024-8-23 5:30:52 Evaluating qmregion 0
+T00 ERR ... 2024-8-23 5:30:52 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-8-23 5:30:52 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-8-16 5:15:55 Using 2 threads
-T00 ERR ... 2024-8-16 5:15:55 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-8-23 5:30:52 Using 2 threads
+T00 ERR ... 2024-8-23 5:30:52 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2024-8-16 5:15:55 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-8-16 5:15:55 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-8-16 5:15:55 Total number of electrons: 10
-T00 ERR ... 2024-8-16 5:15:55 Smallest value of AOOverlap matrix is 0.0336407
-T00 ERR ... 2024-8-16 5:15:55 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-8-16 5:15:55 Convergence Options:
+T00 ERR ... 2024-8-23 5:30:52 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-8-23 5:30:52 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-8-23 5:30:52 Total number of electrons: 10
+T00 ERR ... 2024-8-23 5:30:52 Smallest value of AOOverlap matrix is 0.0336407
+T00 ERR ... 2024-8-23 5:30:52 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-8-23 5:30:52 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -2172,10 +2166,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:15:55 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-16 5:15:55 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-8-16 5:15:55 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-8-16 5:15:55 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-8-16 5:15:55 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-16 5:15:55 Calculating atom density for C
+T00 ERR ... 2024-8-23 5:30:52 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-23 5:30:52 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-8-23 5:30:52 Using hybrid functional with alpha=0.25
+

+

+

+

+

+

+
+
+T00 ERR ... 2024-8-23 5:30:52 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-23 5:30:52 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-23 5:30:52 Calculating atom density for C
 

 

 

@@ -2250,7 +2252,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:15:56 Calculating atom density for H
+T00 ERR ... 2024-8-23 5:30:53 Calculating atom density for H
 

 

 

@@ -2259,10 +2261,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:15:56 STARTING SCF cycle
+T00 ERR ... 2024-8-23 5:30:53 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:15:56 Iteration 1 of 100
+T00 ERR ... 2024-8-23 5:30:53 Iteration 1 of 100
 

 
 

@@ -2271,11 +2273,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:15:56 Total Energy -40.1570486273
-T00 ERR ... 2024-8-16 5:15:56 DIIs error 0.219689889334
-T00 ERR ... 2024-8-16 5:15:56 Delta Etot 0
+T00 ERR ... 2024-8-23 5:30:53 Total Energy -40.1570486273
+T00 ERR ... 2024-8-23 5:30:53 DIIs error 0.219689889334
+T00 ERR ... 2024-8-23 5:30:53 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:15:56 Iteration 2 of 100
+T00 ERR ... 2024-8-23 5:30:53 Iteration 2 of 100
 

 
 

@@ -2284,11 +2286,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:15:56 Total Energy -40.1929958671
-T00 ERR ... 2024-8-16 5:15:56 DIIs error 0.128777833988
-T00 ERR ... 2024-8-16 5:15:56 Delta Etot -0.0359472398464
+T00 ERR ... 2024-8-23 5:30:53 Total Energy -40.1929958671
+T00 ERR ... 2024-8-23 5:30:53 DIIs error 0.128777833988
+T00 ERR ... 2024-8-23 5:30:53 Delta Etot -0.0359472398464
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:15:56 Iteration 3 of 100
+T00 ERR ... 2024-8-23 5:30:53 Iteration 3 of 100
 

 
 

@@ -2297,11 +2299,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:15:56 Total Energy -40.209483865
-T00 ERR ... 2024-8-16 5:15:56 DIIs error 0.0793411431108
-T00 ERR ... 2024-8-16 5:15:56 Delta Etot -0.016487997892
+T00 ERR ... 2024-8-23 5:30:53 Total Energy -40.209483865
+T00 ERR ... 2024-8-23 5:30:53 DIIs error 0.0793411431108
+T00 ERR ... 2024-8-23 5:30:53 Delta Etot -0.016487997892
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:15:56 Iteration 4 of 100
+T00 ERR ... 2024-8-23 5:30:53 Iteration 4 of 100
 

 
 

@@ -2310,11 +2312,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:15:56 Total Energy -40.2401676261
-T00 ERR ... 2024-8-16 5:15:56 DIIs error 0.0296047735871
-T00 ERR ... 2024-8-16 5:15:56 Delta Etot -0.03068376106
+T00 ERR ... 2024-8-23 5:30:53 Total Energy -40.2401676261
+T00 ERR ... 2024-8-23 5:30:53 DIIs error 0.0296047735871
+T00 ERR ... 2024-8-23 5:30:53 Delta Etot -0.03068376106
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:15:56 Iteration 5 of 100
+T00 ERR ... 2024-8-23 5:30:53 Iteration 5 of 100
 

 
 

@@ -2323,11 +2325,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:15:56 Total Energy -40.24006075
-T00 ERR ... 2024-8-16 5:15:56 DIIs error 0.0311802824608
-T00 ERR ... 2024-8-16 5:15:56 Delta Etot 0.000106876037705
+T00 ERR ... 2024-8-23 5:30:53 Total Energy -40.24006075
+T00 ERR ... 2024-8-23 5:30:53 DIIs error 0.0311802824608
+T00 ERR ... 2024-8-23 5:30:53 Delta Etot 0.000106876037677
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:15:56 Iteration 6 of 100
+T00 ERR ... 2024-8-23 5:30:53 Iteration 6 of 100
 

 
 

@@ -2336,11 +2338,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:15:56 Total Energy -40.2424135955
-T00 ERR ... 2024-8-16 5:15:56 DIIs error 0.000315586011673
-T00 ERR ... 2024-8-16 5:15:56 Delta Etot -0.00235284545873
+T00 ERR ... 2024-8-23 5:30:54 Total Energy -40.2424135955
+T00 ERR ... 2024-8-23 5:30:54 DIIs error 0.000315586011662
+T00 ERR ... 2024-8-23 5:30:54 Delta Etot -0.00235284545869
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:15:56 Iteration 7 of 100
+T00 ERR ... 2024-8-23 5:30:54 Iteration 7 of 100
 

 
 

@@ -2349,11 +2351,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:15:57 Total Energy -40.2424138448
-T00 ERR ... 2024-8-16 5:15:57 DIIs error 2.08700287378e-05
-T00 ERR ... 2024-8-16 5:15:57 Delta Etot -2.49285413645e-07
+T00 ERR ... 2024-8-23 5:30:54 Total Energy -40.2424138448
+T00 ERR ... 2024-8-23 5:30:54 DIIs error 2.08700287344e-05
+T00 ERR ... 2024-8-23 5:30:54 Delta Etot -2.49285449172e-07
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:15:57 Iteration 8 of 100
+T00 ERR ... 2024-8-23 5:30:54 Iteration 8 of 100
 

 
 

@@ -2362,11 +2364,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:15:57 Total Energy -40.242413845
-T00 ERR ... 2024-8-16 5:15:57 DIIs error 1.08550543591e-05
-T00 ERR ... 2024-8-16 5:15:57 Delta Etot -2.62254218342e-10
+T00 ERR ... 2024-8-23 5:30:54 Total Energy -40.242413845
+T00 ERR ... 2024-8-23 5:30:54 DIIs error 1.08550543547e-05
+T00 ERR ... 2024-8-23 5:30:54 Delta Etot -2.62247112914e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:15:57 Iteration 9 of 100
+T00 ERR ... 2024-8-23 5:30:54 Iteration 9 of 100
 

 
 

@@ -2375,11 +2377,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:15:57 Total Energy -40.2424138454
-T00 ERR ... 2024-8-16 5:15:57 DIIs error 3.00317802523e-06
-T00 ERR ... 2024-8-16 5:15:57 Delta Etot -4.09741574003e-10
+T00 ERR ... 2024-8-23 5:30:54 Total Energy -40.2424138454
+T00 ERR ... 2024-8-23 5:30:54 DIIs error 3.0031780227e-06
+T00 ERR ... 2024-8-23 5:30:54 Delta Etot -4.09769995713e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:15:57 Iteration 10 of 100
+T00 ERR ... 2024-8-23 5:30:54 Iteration 10 of 100
 

 
 

@@ -2388,11 +2390,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:15:57 Total Energy -40.2424138455
-T00 ERR ... 2024-8-16 5:15:57 DIIs error 8.25971397501e-07
-T00 ERR ... 2024-8-16 5:15:57 Delta Etot -3.22302184941e-11
+T00 ERR ... 2024-8-23 5:30:54 Total Energy -40.2424138455
+T00 ERR ... 2024-8-23 5:30:54 DIIs error 8.25971417545e-07
+T00 ERR ... 2024-8-23 5:30:54 Delta Etot -3.22586402035e-11
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:15:57 Iteration 11 of 100
+T00 ERR ... 2024-8-23 5:30:54 Iteration 11 of 100
 

 
 

@@ -2401,13 +2403,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:15:57 Total Energy -40.2424138455
-T00 ERR ... 2024-8-16 5:15:57 DIIs error 1.3169203583e-09
-T00 ERR ... 2024-8-16 5:15:57 Delta Etot -2.55795384874e-12
-T00 ERR ... 2024-8-16 5:15:57 Total Energy has converged to -2.55795385e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692036e-09
-T00 ERR ... 2024-8-16 5:15:57 Final Single Point Energy -40.2424138455 Ha
-T00 ERR ... 2024-8-16 5:15:57 Final Local Exc contribution -5.18435611699 Ha
-T00 ERR ... 2024-8-16 5:15:57 Final Non Local Ex contribution -1.63928269767 Ha
+T00 ERR ... 2024-8-23 5:30:54 Total Energy -40.2424138455
+T00 ERR ... 2024-8-23 5:30:54 DIIs error 1.31693216492e-09
+T00 ERR ... 2024-8-23 5:30:54 Delta Etot -2.48689957516e-12
+T00 ERR ... 2024-8-23 5:30:54 Total Energy has converged to -2.48689958e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31693216e-09
+T00 ERR ... 2024-8-23 5:30:54 Final Single Point Energy -40.2424138455 Ha
+T00 ERR ... 2024-8-23 5:30:54 Final Local Exc contribution -5.18435611699 Ha
+T00 ERR ... 2024-8-23 5:30:54 Final Non Local Ex contribution -1.63928269767 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1489317519
@@ -2427,22 +2429,14 @@ 
QMMM calculations
-

-

-

-
-
-T00 ERR ... 2024-8-16 5:15:57 Electric Dipole is[e*bohr]:
-                 dx=0.00699744426793
+T00 ERR ... 2024-8-23 5:30:54 Electric Dipole is[e*bohr]:
+                 dx=0.00699744426794
                  dy=0.00987002179614
-                 dz=-0.00920995433495
+                 dz=-0.00920995433494
 T00 ERR ... Writing result to temp.orb
-T00 ERR ... 2024-8-16 5:15:57 DFT calculation took 1.81277318 seconds.
-T00 ERR ... 2024-8-16 5:15:57 Evaluating polarregion 1
-T00 ERR ... 2024-8-16 5:15:57 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2024-8-23 5:30:54 DFT calculation took 1.826558467 seconds.
+T00 ERR ... 2024-8-23 5:30:54 Evaluating polarregion 1
+T00 ERR ... 2024-8-23 5:30:54 Evaluating interaction between polarregion 1 and qmregion 0
 

 

 

@@ -2451,8 +2445,8 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:15:57 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-8-16 5:15:57 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-8-23 5:30:54 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-8-23 5:30:54 Starting Solving for classical polarization with 1380 degrees of freedom.
 

 

 

@@ -2461,12 +2455,12 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:15:57 CG: #iterations: 6, estimated error: 2.00536304568e-05
+T00 ERR ... 2024-8-23 5:30:54 CG: #iterations: 6, estimated error: 2.00536304568e-05
 T00 ERR ...   Total static energy [hrt]= 0.0009102654542
 T00 ERR ...   Total polar energy [hrt]= -0.0006100905345
 T00 ERR ...  Total energy [hrt]= 0.0003001749197
-T00 ERR ... 2024-8-16 5:15:57 Evaluating staticregion 2
-T00 ERR ... 2024-8-16 5:15:57 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2024-8-23 5:30:54 Evaluating staticregion 2
+T00 ERR ... 2024-8-23 5:30:54 Writing checkpoint to checkpoint_iter_1.hdf5
 

 
 

@@ -2476,27 +2470,35 @@ 
QMMM calculations
 
 T00 ERR ...  Region:qmregion 0 is not converged deltaE=-40.24241385 RMS Dmat=0.1635648179 MaxDmat=2.034289803
-T00 ERR ... 2024-8-16 5:15:57 Region:polarregion 1 is not converged deltaE=0.0003001749197
-T00 ERR ... 2024-8-16 5:15:57 --Total Energy all regions -40.24211367
-T00 ERR ... 2024-8-16 5:15:57 --Inter Region SCF Iteration 2 of 50
-T00 ERR ... 2024-8-16 5:15:57 Evaluating qmregion 0
-T00 ERR ... 2024-8-16 5:15:57 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-8-16 5:15:57 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-8-23 5:30:54 Region:polarregion 1 is not converged deltaE=0.0003001749197
+T00 ERR ... 2024-8-23 5:30:54 --Total Energy all regions -40.24211367
+T00 ERR ... 2024-8-23 5:30:54 --Inter Region SCF Iteration 2 of 50
+T00 ERR ... 2024-8-23 5:30:54 Evaluating qmregion 0
+T00 ERR ... 2024-8-23 5:30:54 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-8-23 5:30:54 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-8-16 5:15:57 Using 2 threads
-T00 ERR ... 2024-8-16 5:15:57 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-8-23 5:30:54 Using 2 threads
+T00 ERR ... 2024-8-23 5:30:54 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2024-8-16 5:15:57 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-8-16 5:15:57 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-8-16 5:15:57 Total number of electrons: 10
-T00 ERR ... 2024-8-16 5:15:57 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-8-16 5:15:57 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-8-16 5:15:57 Convergence Options:
+T00 ERR ... 2024-8-23 5:30:54 Loaded DFT Basis Set 3-21G with 17 functions
+

+
+

+

+

+

+
+
+T00 ERR ... 2024-8-23 5:30:54 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-8-23 5:30:54 Total number of electrons: 10
+T00 ERR ... 2024-8-23 5:30:54 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-8-23 5:30:54 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-8-23 5:30:54 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -2506,10 +2508,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:15:57 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-16 5:15:57 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-8-16 5:15:57 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-8-16 5:15:57 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-8-16 5:15:57 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-16 5:15:57 Calculating atom density for C
+T00 ERR ... 2024-8-23 5:30:54 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-23 5:30:54 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-8-23 5:30:54 Using hybrid functional with alpha=0.25
+

+

+

+

+

+

+
+
+T00 ERR ... 2024-8-23 5:30:55 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-23 5:30:55 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-23 5:30:55 Calculating atom density for C
 

 

 

@@ -2584,7 +2594,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:15:58 Calculating atom density for H
+T00 ERR ... 2024-8-23 5:30:55 Calculating atom density for H
 

 

 

@@ -2593,10 +2603,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:15:58 STARTING SCF cycle
+T00 ERR ... 2024-8-23 5:30:55 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:15:58 Iteration 1 of 100
+T00 ERR ... 2024-8-23 5:30:55 Iteration 1 of 100
 

 
 

@@ -2605,11 +2615,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:15:58 Total Energy -40.1612611508
-T00 ERR ... 2024-8-16 5:15:58 DIIs error 0.219710694807
-T00 ERR ... 2024-8-16 5:15:58 Delta Etot 0
+T00 ERR ... 2024-8-23 5:30:55 Total Energy -40.1612611508
+T00 ERR ... 2024-8-23 5:30:55 DIIs error 0.219710694807
+T00 ERR ... 2024-8-23 5:30:55 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:15:58 Iteration 2 of 100
+T00 ERR ... 2024-8-23 5:30:55 Iteration 2 of 100
 

 
 

@@ -2618,11 +2628,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:15:58 Total Energy -40.1972265256
-T00 ERR ... 2024-8-16 5:15:58 DIIs error 0.128786956338
-T00 ERR ... 2024-8-16 5:15:58 Delta Etot -0.0359653748476
+T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.1972265256
+T00 ERR ... 2024-8-23 5:30:56 DIIs error 0.128786956338
+T00 ERR ... 2024-8-23 5:30:56 Delta Etot -0.0359653748475
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:15:58 Iteration 3 of 100
+T00 ERR ... 2024-8-23 5:30:56 Iteration 3 of 100
 

 
 

@@ -2631,11 +2641,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:15:58 Total Energy -40.2137233083
-T00 ERR ... 2024-8-16 5:15:58 DIIs error 0.0793434828999
-T00 ERR ... 2024-8-16 5:15:58 Delta Etot -0.0164967826908
+T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2137233083
+T00 ERR ... 2024-8-23 5:30:56 DIIs error 0.0793434828999
+T00 ERR ... 2024-8-23 5:30:56 Delta Etot -0.0164967826907
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:15:58 Iteration 4 of 100
+T00 ERR ... 2024-8-23 5:30:56 Iteration 4 of 100
 

 
 

@@ -2644,11 +2654,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:15:59 Total Energy -40.2444216105
-T00 ERR ... 2024-8-16 5:15:59 DIIs error 0.0296179574865
-T00 ERR ... 2024-8-16 5:15:59 Delta Etot -0.0306983021701
+T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2444216105
+T00 ERR ... 2024-8-23 5:30:56 DIIs error 0.0296179574865
+T00 ERR ... 2024-8-23 5:30:56 Delta Etot -0.0306983021702
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:15:59 Iteration 5 of 100
+T00 ERR ... 2024-8-23 5:30:56 Iteration 5 of 100
 

 
 

@@ -2657,11 +2667,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:15:59 Total Energy -40.2443154623
-T00 ERR ... 2024-8-16 5:15:59 DIIs error 0.0311898024755
-T00 ERR ... 2024-8-16 5:15:59 Delta Etot 0.000106148163262
+T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2443154623
+T00 ERR ... 2024-8-23 5:30:56 DIIs error 0.0311898024755
+T00 ERR ... 2024-8-23 5:30:56 Delta Etot 0.00010614816334
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:15:59 Iteration 6 of 100
+T00 ERR ... 2024-8-23 5:30:56 Iteration 6 of 100
 

 
 

@@ -2670,11 +2680,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:15:59 Total Energy -40.2466692301
-T00 ERR ... 2024-8-16 5:15:59 DIIs error 0.000313153880552
-T00 ERR ... 2024-8-16 5:15:59 Delta Etot -0.00235376778968
+T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2466692301
+T00 ERR ... 2024-8-23 5:30:56 DIIs error 0.000313153880575
+T00 ERR ... 2024-8-23 5:30:56 Delta Etot -0.00235376778969
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:15:59 Iteration 7 of 100
+T00 ERR ... 2024-8-23 5:30:56 Iteration 7 of 100
 

 
 

@@ -2683,11 +2693,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:15:59 Total Energy -40.2466694754
-T00 ERR ... 2024-8-16 5:15:59 DIIs error 2.08661333367e-05
-T00 ERR ... 2024-8-16 5:15:59 Delta Etot -2.45326233994e-07
+T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2466694754
+T00 ERR ... 2024-8-23 5:30:56 DIIs error 2.08661333247e-05
+T00 ERR ... 2024-8-23 5:30:56 Delta Etot -2.45326290838e-07
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:15:59 Iteration 8 of 100
+T00 ERR ... 2024-8-23 5:30:56 Iteration 8 of 100
 

 
 

@@ -2696,11 +2706,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:15:59 Total Energy -40.2466694757
-T00 ERR ... 2024-8-16 5:15:59 DIIs error 1.08473658737e-05
-T00 ERR ... 2024-8-16 5:15:59 Delta Etot -2.62829757958e-10
+T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2466694757
+T00 ERR ... 2024-8-23 5:30:56 DIIs error 1.08473658479e-05
+T00 ERR ... 2024-8-23 5:30:56 Delta Etot -2.62843968812e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:15:59 Iteration 9 of 100
+T00 ERR ... 2024-8-23 5:30:56 Iteration 9 of 100
 

 
 

@@ -2709,11 +2719,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:15:59 Total Energy -40.2466694761
-T00 ERR ... 2024-8-16 5:15:59 DIIs error 3.00633341135e-06
-T00 ERR ... 2024-8-16 5:15:59 Delta Etot -4.08824973874e-10
+T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2466694761
+T00 ERR ... 2024-8-23 5:30:56 DIIs error 3.00633336758e-06
+T00 ERR ... 2024-8-23 5:30:56 Delta Etot -4.08817868447e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:15:59 Iteration 10 of 100
+T00 ERR ... 2024-8-23 5:30:56 Iteration 10 of 100
 

 
 

@@ -2722,11 +2732,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:15:59 Total Energy -40.2466694761
-T00 ERR ... 2024-8-16 5:15:59 DIIs error 8.27826944924e-07
-T00 ERR ... 2024-8-16 5:15:59 Delta Etot -3.25144355884e-11
+T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2466694761
+T00 ERR ... 2024-8-23 5:30:56 DIIs error 8.27826934432e-07
+T00 ERR ... 2024-8-23 5:30:56 Delta Etot -3.2486013879e-11
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:15:59 Iteration 11 of 100
+T00 ERR ... 2024-8-23 5:30:56 Iteration 11 of 100
 

 
 

@@ -2735,13 +2745,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:15:59 Total Energy -40.2466694761
-T00 ERR ... 2024-8-16 5:15:59 DIIs error 1.32054244924e-09
-T00 ERR ... 2024-8-16 5:15:59 Delta Etot -2.4797941478e-12
-T00 ERR ... 2024-8-16 5:15:59 Total Energy has converged to -2.47979415e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32054245e-09
-T00 ERR ... 2024-8-16 5:15:59 Final Single Point Energy -40.2466694761 Ha
-T00 ERR ... 2024-8-16 5:15:59 Final Local Exc contribution -5.18438664646 Ha
-T00 ERR ... 2024-8-16 5:15:59 Final Non Local Ex contribution -1.63929070408 Ha
+T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2466694761
+T00 ERR ... 2024-8-23 5:30:56 DIIs error 1.32054855636e-09
+T00 ERR ... 2024-8-23 5:30:56 Delta Etot -2.4797941478e-12
+T00 ERR ... 2024-8-23 5:30:56 Total Energy has converged to -2.47979415e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32054856e-09
+T00 ERR ... 2024-8-23 5:30:56 Final Single Point Energy -40.2466694761 Ha
+T00 ERR ... 2024-8-23 5:30:56 Final Local Exc contribution -5.18438664646 Ha
+T00 ERR ... 2024-8-23 5:30:56 Final Non Local Ex contribution -1.63929070408 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1492575683
@@ -2761,24 +2771,14 @@ 
QMMM calculations
-

-

-

-
-
-T00 ERR ... 2024-8-16 5:15:59 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-8-16 5:15:59 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-8-23 5:30:56 DFT calculation took 1.834041186 seconds.
+T00 ERR ... 2024-8-23 5:30:56 Evaluating polarregion 1
+T00 ERR ... 2024-8-23 5:30:56 Evaluating interaction between polarregion 1 and qmregion 0
 

 

 

@@ -2787,12 +2787,14 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:15:59 CG: #iterations: 2, estimated error: 3.22550455152e-05
+T00 ERR ... 2024-8-23 5:30:57 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-8-23 5:30:57 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-8-23 5:30:57 CG: #iterations: 2, estimated error: 3.22550455177e-05
 T00 ERR ...   Total static energy [hrt]= 0.0009102654542
 T00 ERR ...   Total polar energy [hrt]= -0.0006099814217
 T00 ERR ...  Total energy [hrt]= 0.0003002840325
-T00 ERR ... 2024-8-16 5:15:59 Evaluating staticregion 2
-T00 ERR ... 2024-8-16 5:15:59 Writing checkpoint to checkpoint_iter_2.hdf5
+T00 ERR ... 2024-8-23 5:30:57 Evaluating staticregion 2
+T00 ERR ... 2024-8-23 5:30:57 Writing checkpoint to checkpoint_iter_2.hdf5
 

 

 

@@ -2801,28 +2803,28 @@ 
QMMM calculations
 
 
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=-0.004255630639 RMS Dmat=9.662261106e-05 MaxDmat=0.0005641721304
-T00 ERR ... 2024-8-16 5:16:0 Region:polarregion 1 is converged deltaE=1.091127553e-07
-T00 ERR ... 2024-8-16 5:16:0 --Total Energy all regions -40.24636919
-T00 ERR ... 2024-8-16 5:16:0 --Inter Region SCF Iteration 3 of 50
-T00 ERR ... 2024-8-16 5:16:0 Evaluating qmregion 0
-T00 ERR ... 2024-8-16 5:16:0 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-8-16 5:16:0 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=-0.004255630639 RMS Dmat=9.662261107e-05 MaxDmat=0.0005641721304
+T00 ERR ... 2024-8-23 5:30:57 Region:polarregion 1 is converged deltaE=1.091127553e-07
+T00 ERR ... 2024-8-23 5:30:57 --Total Energy all regions -40.24636919
+T00 ERR ... 2024-8-23 5:30:57 --Inter Region SCF Iteration 3 of 50
+T00 ERR ... 2024-8-23 5:30:57 Evaluating qmregion 0
+T00 ERR ... 2024-8-23 5:30:57 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-8-23 5:30:57 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-8-16 5:16:0 Using 2 threads
-T00 ERR ... 2024-8-16 5:16:0 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-8-23 5:30:57 Using 2 threads
+T00 ERR ... 2024-8-23 5:30:57 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2024-8-16 5:16:0 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-8-16 5:16:0 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-8-16 5:16:0 Total number of electrons: 10
-T00 ERR ... 2024-8-16 5:16:0 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-8-16 5:16:0 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-8-16 5:16:0 Convergence Options:
+T00 ERR ... 2024-8-23 5:30:57 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-8-23 5:30:57 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-8-23 5:30:57 Total number of electrons: 10
+T00 ERR ... 2024-8-23 5:30:57 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-8-23 5:30:57 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-8-23 5:30:57 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -2832,18 +2834,10 @@ 
QMMM calculations
-

-

-

-
-
-T00 ERR ... 2024-8-16 5:16:0 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2024-8-16 5:16:0 Constructed independent particle hamiltonian
-T00 ERR ... 2024-8-16 5:16:0 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2024-8-16 5:16:0 1350 External sites
+T00 ERR ... 2024-8-23 5:30:57 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2024-8-23 5:30:57 Constructed independent particle hamiltonian
+T00 ERR ... 2024-8-23 5:30:57 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2024-8-23 5:30:57 1350 External sites
 T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
 T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0023 -0.0026 -0.0071
 T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0017 -0.0006 -0.0018
@@ -2904,20 +2898,12 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:0 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-16 5:16:0 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-8-16 5:16:0 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-8-16 5:16:0 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-

-

-

-

-

-

-
-
-T00 ERR ... 2024-8-16 5:16:0 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-16 5:16:0 Calculating atom density for C
+T00 ERR ... 2024-8-23 5:30:57 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-23 5:30:57 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-8-23 5:30:57 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-8-23 5:30:57 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-23 5:30:57 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-23 5:30:57 Calculating atom density for C
 

 

 

@@ -2926,7 +2912,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:0 Calculating atom density for H
+T00 ERR ... 2024-8-23 5:30:57 Calculating atom density for H
 

 

 

@@ -2935,10 +2921,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:0 STARTING SCF cycle
+T00 ERR ... 2024-8-23 5:30:58 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:0 Iteration 1 of 100
+T00 ERR ... 2024-8-23 5:30:58 Iteration 1 of 100
 

 

 

@@ -2947,11 +2933,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.1612759261
-T00 ERR ... 2024-8-16 5:16:1 DIIs error 0.219710748579
-T00 ERR ... 2024-8-16 5:16:1 Delta Etot 0
+T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.1612759261
+T00 ERR ... 2024-8-23 5:30:58 DIIs error 0.219710748579
+T00 ERR ... 2024-8-23 5:30:58 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:1 Iteration 2 of 100
+T00 ERR ... 2024-8-23 5:30:58 Iteration 2 of 100
 

 
 

@@ -2960,11 +2946,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.197241349
-T00 ERR ... 2024-8-16 5:16:1 DIIs error 0.128786978886
-T00 ERR ... 2024-8-16 5:16:1 Delta Etot -0.0359654229422
+T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.197241349
+T00 ERR ... 2024-8-23 5:30:58 DIIs error 0.128786978886
+T00 ERR ... 2024-8-23 5:30:58 Delta Etot -0.0359654229422
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:1 Iteration 3 of 100
+T00 ERR ... 2024-8-23 5:30:58 Iteration 3 of 100
 

 
 

@@ -2973,11 +2959,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.2137381549
-T00 ERR ... 2024-8-16 5:16:1 DIIs error 0.079343488077
-T00 ERR ... 2024-8-16 5:16:1 Delta Etot -0.0164968058628
+T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.2137381549
+T00 ERR ... 2024-8-23 5:30:58 DIIs error 0.079343488077
+T00 ERR ... 2024-8-23 5:30:58 Delta Etot -0.0164968058627
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:1 Iteration 4 of 100
+T00 ERR ... 2024-8-23 5:30:58 Iteration 4 of 100
 

 
 

@@ -2986,11 +2972,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.2444364958
-T00 ERR ... 2024-8-16 5:16:1 DIIs error 0.0296179019705
-T00 ERR ... 2024-8-16 5:16:1 Delta Etot -0.0306983409319
+T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.2444364958
+T00 ERR ... 2024-8-23 5:30:58 DIIs error 0.0296179019705
+T00 ERR ... 2024-8-23 5:30:58 Delta Etot -0.030698340932
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:1 Iteration 5 of 100
+T00 ERR ... 2024-8-23 5:30:58 Iteration 5 of 100
 

 
 

@@ -2999,11 +2985,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.2443303494
-T00 ERR ... 2024-8-16 5:16:1 DIIs error 0.0311897389336
-T00 ERR ... 2024-8-16 5:16:1 Delta Etot 0.000106146392682
+T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.2443303494
+T00 ERR ... 2024-8-23 5:30:58 DIIs error 0.0311897389336
+T00 ERR ... 2024-8-23 5:30:58 Delta Etot 0.000106146392682
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:1 Iteration 6 of 100
+T00 ERR ... 2024-8-23 5:30:58 Iteration 6 of 100
 

 
 

@@ -3012,11 +2998,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.2466841197
-T00 ERR ... 2024-8-16 5:16:1 DIIs error 0.000313148403363
-T00 ERR ... 2024-8-16 5:16:1 Delta Etot -0.00235377025965
+T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.2466841197
+T00 ERR ... 2024-8-23 5:30:58 DIIs error 0.000313148403256
+T00 ERR ... 2024-8-23 5:30:58 Delta Etot -0.00235377025965
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:1 Iteration 7 of 100
+T00 ERR ... 2024-8-23 5:30:58 Iteration 7 of 100
 

 
 

@@ -3025,11 +3011,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.246684365
-T00 ERR ... 2024-8-16 5:16:1 DIIs error 2.08661170547e-05
-T00 ERR ... 2024-8-16 5:16:1 Delta Etot -2.45316741143e-07
+T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.246684365
+T00 ERR ... 2024-8-23 5:30:58 DIIs error 2.08661170553e-05
+T00 ERR ... 2024-8-23 5:30:58 Delta Etot -2.45316712721e-07
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:1 Iteration 8 of 100
+T00 ERR ... 2024-8-23 5:30:58 Iteration 8 of 100
 

 
 

@@ -3038,11 +3024,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.2466843652
-T00 ERR ... 2024-8-16 5:16:1 DIIs error 1.08473724786e-05
-T00 ERR ... 2024-8-16 5:16:1 Delta Etot -2.62744492829e-10
+T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.2466843652
+T00 ERR ... 2024-8-23 5:30:58 DIIs error 1.08473725038e-05
+T00 ERR ... 2024-8-23 5:30:58 Delta Etot -2.62751598257e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:1 Iteration 9 of 100
+T00 ERR ... 2024-8-23 5:30:58 Iteration 9 of 100
 

 
 

@@ -3051,11 +3037,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.2466843657
-T00 ERR ... 2024-8-16 5:16:1 DIIs error 3.0065768527e-06
-T00 ERR ... 2024-8-16 5:16:1 Delta Etot -4.08903133575e-10
+T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.2466843657
+T00 ERR ... 2024-8-23 5:30:58 DIIs error 3.0065769123e-06
+T00 ERR ... 2024-8-23 5:30:58 Delta Etot -4.08881817293e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:1 Iteration 10 of 100
+T00 ERR ... 2024-8-23 5:30:58 Iteration 10 of 100
 

 
 

@@ -3064,11 +3050,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.2466843657
-T00 ERR ... 2024-8-16 5:16:1 DIIs error 8.27926684981e-07
-T00 ERR ... 2024-8-16 5:16:1 Delta Etot -3.24575921695e-11
+T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.2466843657
+T00 ERR ... 2024-8-23 5:30:58 DIIs error 8.27926691957e-07
+T00 ERR ... 2024-8-23 5:30:58 Delta Etot -3.24291704601e-11
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:1 Iteration 11 of 100
+T00 ERR ... 2024-8-23 5:30:58 Iteration 11 of 100
 

 
 

@@ -3077,13 +3063,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.2466843657
-T00 ERR ... 2024-8-16 5:16:1 DIIs error 1.320493286e-09
-T00 ERR ... 2024-8-16 5:16:1 Delta Etot -2.50111042988e-12
-T00 ERR ... 2024-8-16 5:16:1 Total Energy has converged to -2.50111043e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32049329e-09
-T00 ERR ... 2024-8-16 5:16:1 Final Single Point Energy -40.2466843657 Ha
-T00 ERR ... 2024-8-16 5:16:1 Final Local Exc contribution -5.18438673299 Ha
-T00 ERR ... 2024-8-16 5:16:1 Final Non Local Ex contribution -1.6392907273 Ha
+T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.2466843657
+T00 ERR ... 2024-8-23 5:30:58 DIIs error 1.32046896182e-09
+T00 ERR ... 2024-8-23 5:30:58 Delta Etot -2.55795384874e-12
+T00 ERR ... 2024-8-23 5:30:58 Total Energy has converged to -2.55795385e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32046896e-09
+T00 ERR ... 2024-8-23 5:30:58 Final Single Point Energy -40.2466843657 Ha
+T00 ERR ... 2024-8-23 5:30:58 Final Local Exc contribution -5.18438673299 Ha
+T00 ERR ... 2024-8-23 5:30:58 Final Non Local Ex contribution -1.6392907273 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1492587942
@@ -3103,14 +3089,14 @@ 
QMMM calculations
@@ -3119,7 +3105,9 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:2 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-8-23 5:30:59 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-8-23 5:30:59 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-8-23 5:30:59 CG: #iterations: 0, estimated error: 1.83589512931e-05
 

 

 

@@ -3128,13 +3116,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:2 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-8-16 5:16:2 CG: #iterations: 0, estimated error: 1.8358951302e-05
 T00 ERR ...   Total static energy [hrt]= 0.0009102654542
 T00 ERR ...   Total polar energy [hrt]= -0.0006099814189
 T00 ERR ...  Total energy [hrt]= 0.0003002840353
-T00 ERR ... 2024-8-16 5:16:2 Evaluating staticregion 2
-T00 ERR ... 2024-8-16 5:16:2 Writing checkpoint to checkpoint_iter_3.hdf5
+T00 ERR ... 2024-8-23 5:30:59 Evaluating staticregion 2
+T00 ERR ... 2024-8-23 5:30:59 Writing checkpoint to checkpoint_iter_3.hdf5
 

 
 

@@ -3143,48 +3129,48 @@ 
QMMM calculations
 
 
-T00 ERR ...  Region:qmregion 0 is converged deltaE=-1.488956956e-05 RMS Dmat=2.039532386e-06 MaxDmat=1.056655172e-05
-T00 ERR ... 2024-8-16 5:16:2 Region:polarregion 1 is converged deltaE=2.832851798e-12
-T00 ERR ... 2024-8-16 5:16:2 --Total Energy all regions -40.24638408
-T00 ERR ... 2024-8-16 5:16:2 Job converged after 3 iterations.
+T00 ERR ...  Region:qmregion 0 is converged deltaE=-1.488956959e-05 RMS Dmat=2.039532385e-06 MaxDmat=1.056655169e-05
+T00 ERR ... 2024-8-23 5:30:59 Region:polarregion 1 is converged deltaE=2.832835556e-12
+T00 ERR ... 2024-8-23 5:30:59 --Total Energy all regions -40.24638408
+T00 ERR ... 2024-8-23 5:30:59 Job converged after 3 iterations.
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
 T00 ERR ... Next job: ID = 1
 T00 ERR ... Initial state: s1
 T00 ERR ... Using overlap filter with threshold 0.8
-

-
-

-

-

-

-
-
 T00 ERR ...  Regions created
 T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0
 T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.093148125e-15
 T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.867107131e-15
-T00 ERR ... 2024-8-16 5:16:2 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb
-T00 ERR ... 2024-8-16 5:16:2 --Inter Region SCF Iteration 1 of 50
-T00 ERR ... 2024-8-16 5:16:2 Evaluating qmregion 0
-T00 ERR ... 2024-8-16 5:16:2 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-8-16 5:16:2 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-8-23 5:30:59 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb
+T00 ERR ... 2024-8-23 5:30:59 --Inter Region SCF Iteration 1 of 50
+T00 ERR ... 2024-8-23 5:30:59 Evaluating qmregion 0
+T00 ERR ... 2024-8-23 5:30:59 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-8-23 5:30:59 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-8-16 5:16:2 Using 2 threads
-T00 ERR ... 2024-8-16 5:16:2 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-8-23 5:30:59 Using 2 threads
+T00 ERR ... 2024-8-23 5:30:59 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2024-8-16 5:16:2 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-8-16 5:16:2 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-8-16 5:16:2 Total number of electrons: 10
-T00 ERR ... 2024-8-16 5:16:2 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-8-16 5:16:2 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-8-16 5:16:2 Convergence Options:
+T00 ERR ... 2024-8-23 5:30:59 Loaded DFT Basis Set 3-21G with 17 functions
+

+

+

+

+

+

+
+
+T00 ERR ... 2024-8-23 5:30:59 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-8-23 5:30:59 Total number of electrons: 10
+T00 ERR ... 2024-8-23 5:30:59 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-8-23 5:30:59 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-8-23 5:30:59 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -3194,10 +3180,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:2 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-16 5:16:2 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-8-16 5:16:2 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-8-23 5:30:59 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-23 5:30:59 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-8-23 5:30:59 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-8-23 5:30:59 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -3269,9 +3256,8 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:2 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-8-16 5:16:2 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-16 5:16:2 Calculating atom density for C
+T00 ERR ... 2024-8-23 5:30:59 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-23 5:30:59 Calculating atom density for C
 

 

 

@@ -3280,7 +3266,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:3 Calculating atom density for H
+T00 ERR ... 2024-8-23 5:31:0 Calculating atom density for H
 

 
 

@@ -3289,10 +3275,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:3 STARTING SCF cycle
+T00 ERR ... 2024-8-23 5:31:0 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:3 Iteration 1 of 100
+T00 ERR ... 2024-8-23 5:31:0 Iteration 1 of 100
 

 
 

@@ -3301,11 +3287,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.1570486273
-T00 ERR ... 2024-8-16 5:16:3 DIIs error 0.219689889334
-T00 ERR ... 2024-8-16 5:16:3 Delta Etot 0
+T00 ERR ... 2024-8-23 5:31:0 Total Energy -40.1570486273
+T00 ERR ... 2024-8-23 5:31:0 DIIs error 0.219689889334
+T00 ERR ... 2024-8-23 5:31:0 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:3 Iteration 2 of 100
+T00 ERR ... 2024-8-23 5:31:0 Iteration 2 of 100
 

 
 

@@ -3314,11 +3300,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.1929958671
-T00 ERR ... 2024-8-16 5:16:3 DIIs error 0.128777833988
-T00 ERR ... 2024-8-16 5:16:3 Delta Etot -0.0359472398464
+T00 ERR ... 2024-8-23 5:31:0 Total Energy -40.1929958671
+T00 ERR ... 2024-8-23 5:31:0 DIIs error 0.128777833988
+T00 ERR ... 2024-8-23 5:31:0 Delta Etot -0.0359472398464
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:3 Iteration 3 of 100
+T00 ERR ... 2024-8-23 5:31:0 Iteration 3 of 100
 

 
 

@@ -3327,11 +3313,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.209483865
-T00 ERR ... 2024-8-16 5:16:3 DIIs error 0.0793411431108
-T00 ERR ... 2024-8-16 5:16:3 Delta Etot -0.0164879978921
+T00 ERR ... 2024-8-23 5:31:0 Total Energy -40.209483865
+T00 ERR ... 2024-8-23 5:31:0 DIIs error 0.0793411431108
+T00 ERR ... 2024-8-23 5:31:0 Delta Etot -0.016487997892
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:3 Iteration 4 of 100
+T00 ERR ... 2024-8-23 5:31:0 Iteration 4 of 100
 

 
 

@@ -3340,11 +3326,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.2401676261
-T00 ERR ... 2024-8-16 5:16:3 DIIs error 0.0296047735871
-T00 ERR ... 2024-8-16 5:16:3 Delta Etot -0.03068376106
+T00 ERR ... 2024-8-23 5:31:0 Total Energy -40.2401676261
+T00 ERR ... 2024-8-23 5:31:0 DIIs error 0.0296047735871
+T00 ERR ... 2024-8-23 5:31:0 Delta Etot -0.03068376106
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:3 Iteration 5 of 100
+T00 ERR ... 2024-8-23 5:31:0 Iteration 5 of 100
 

 
 

@@ -3353,11 +3339,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.24006075
-T00 ERR ... 2024-8-16 5:16:3 DIIs error 0.0311802824608
-T00 ERR ... 2024-8-16 5:16:3 Delta Etot 0.000106876037655
+T00 ERR ... 2024-8-23 5:31:0 Total Energy -40.24006075
+T00 ERR ... 2024-8-23 5:31:0 DIIs error 0.0311802824608
+T00 ERR ... 2024-8-23 5:31:0 Delta Etot 0.000106876037712
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:3 Iteration 6 of 100
+T00 ERR ... 2024-8-23 5:31:0 Iteration 6 of 100
 

 
 

@@ -3366,11 +3352,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.2424135955
-T00 ERR ... 2024-8-16 5:16:3 DIIs error 0.00031558601164
-T00 ERR ... 2024-8-16 5:16:3 Delta Etot -0.00235284545866
+T00 ERR ... 2024-8-23 5:31:0 Total Energy -40.2424135955
+T00 ERR ... 2024-8-23 5:31:0 DIIs error 0.000315586011653
+T00 ERR ... 2024-8-23 5:31:0 Delta Etot -0.00235284545872
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:3 Iteration 7 of 100
+T00 ERR ... 2024-8-23 5:31:0 Iteration 7 of 100
 

 
 

@@ -3379,11 +3365,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.2424138448
-T00 ERR ... 2024-8-16 5:16:3 DIIs error 2.08700287245e-05
-T00 ERR ... 2024-8-16 5:16:3 Delta Etot -2.49285406539e-07
+T00 ERR ... 2024-8-23 5:31:0 Total Energy -40.2424138448
+T00 ERR ... 2024-8-23 5:31:0 DIIs error 2.08700287528e-05
+T00 ERR ... 2024-8-23 5:31:0 Delta Etot -2.49285385223e-07
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:3 Iteration 8 of 100
+T00 ERR ... 2024-8-23 5:31:0 Iteration 8 of 100
 

 
 

@@ -3392,11 +3378,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.242413845
-T00 ERR ... 2024-8-16 5:16:3 DIIs error 1.08550543518e-05
-T00 ERR ... 2024-8-16 5:16:3 Delta Etot -2.62261323769e-10
+T00 ERR ... 2024-8-23 5:31:0 Total Energy -40.242413845
+T00 ERR ... 2024-8-23 5:31:0 DIIs error 1.08550543857e-05
+T00 ERR ... 2024-8-23 5:31:0 Delta Etot -2.62268429196e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:3 Iteration 9 of 100
+T00 ERR ... 2024-8-23 5:31:0 Iteration 9 of 100
 

 
 

@@ -3405,11 +3391,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.2424138454
-T00 ERR ... 2024-8-16 5:16:3 DIIs error 3.00317799812e-06
-T00 ERR ... 2024-8-16 5:16:3 Delta Etot -4.09784206568e-10
+T00 ERR ... 2024-8-23 5:31:1 Total Energy -40.2424138454
+T00 ERR ... 2024-8-23 5:31:1 DIIs error 3.00317806015e-06
+T00 ERR ... 2024-8-23 5:31:1 Delta Etot -4.09769995713e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:3 Iteration 10 of 100
+T00 ERR ... 2024-8-23 5:31:1 Iteration 10 of 100
 

 
 

@@ -3418,11 +3404,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:4 Total Energy -40.2424138455
-T00 ERR ... 2024-8-16 5:16:4 DIIs error 8.25971389491e-07
-T00 ERR ... 2024-8-16 5:16:4 Delta Etot -3.22444293488e-11
+T00 ERR ... 2024-8-23 5:31:1 Total Energy -40.2424138455
+T00 ERR ... 2024-8-23 5:31:1 DIIs error 8.25971423483e-07
+T00 ERR ... 2024-8-23 5:31:1 Delta Etot -3.21733750752e-11
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:4 Iteration 11 of 100
+T00 ERR ... 2024-8-23 5:31:1 Iteration 11 of 100
 

 
 

@@ -3431,13 +3417,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:4 Total Energy -40.2424138455
-T00 ERR ... 2024-8-16 5:16:4 DIIs error 1.31693045888e-09
-T00 ERR ... 2024-8-16 5:16:4 Delta Etot -2.54374299402e-12
-T00 ERR ... 2024-8-16 5:16:4 Total Energy has converged to -2.54374299e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31693046e-09
-T00 ERR ... 2024-8-16 5:16:4 Final Single Point Energy -40.2424138455 Ha
-T00 ERR ... 2024-8-16 5:16:4 Final Local Exc contribution -5.18435611699 Ha
-T00 ERR ... 2024-8-16 5:16:4 Final Non Local Ex contribution -1.63928269767 Ha
+T00 ERR ... 2024-8-23 5:31:1 Total Energy -40.2424138455
+T00 ERR ... 2024-8-23 5:31:1 DIIs error 1.31693138893e-09
+T00 ERR ... 2024-8-23 5:31:1 Delta Etot -2.56505927609e-12
+T00 ERR ... 2024-8-23 5:31:1 Total Energy has converged to -2.56505928e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31693139e-09
+T00 ERR ... 2024-8-23 5:31:1 Final Single Point Energy -40.2424138455 Ha
+T00 ERR ... 2024-8-23 5:31:1 Final Local Exc contribution -5.18435611699 Ha
+T00 ERR ... 2024-8-23 5:31:1 Final Non Local Ex contribution -1.63928269767 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1489317519
@@ -3457,17 +3443,17 @@ 
QMMM calculations
@@ -3506,10 +3488,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:4 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-8-16 5:16:4 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-8-16 5:16:4 Calculated Hartree exchange contribution
-T00 ERR ... 2024-8-16 5:16:4 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-8-23 5:31:1 Filled Auxbasis of size 104
+T00 ERR ... 2024-8-23 5:31:1 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-23 5:31:1 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-23 5:31:1 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -3518,6 +3500,10 @@ 
QMMM calculations
 
 
+T00 ERR ... 2024-8-23 5:31:1 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-8-23 5:31:1 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-8-23 5:31:1 Calculated Hartree exchange contribution
+T00 ERR ... 2024-8-23 5:31:1 Scissor shifting DFT energies by: 0 Hrt
 T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
 T00 ERR ...    DeltaHLGap = +0.215366 Hartree
 T00 ERR ...   Level =    0 DFT = -10.1489 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5516
@@ -3537,8 +3523,8 @@ 
QMMM calculations
+

+

+

+
+
+T00 ERR ... 2024-8-23 5:31:1    3           61   7.36e-05        100.00% converged
+T00 ERR ... 2024-8-23 5:31:1 Davidson converged after 3 iterations.
+T00 ERR ... 2024-8-23 5:31:1-----------------------------------
+T00 ERR ... 2024-8-23 5:31:1- Davidson ran for 0.008870764secs.
+T00 ERR ... 2024-8-23 5:31:1-----------------------------------
+T00 ERR ... 2024-8-23 5:31:1 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
 T00 ERR ...   T =    1 Omega = +11.665683099747 eV  lamdba = +106.29 nm <FT> = +23.0868 <K_d> = -11.4212
 T00 ERR ...
@@ -3592,25 +3586,25 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:4 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-8-16 5:16:4 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-8-16 5:16:4 CG: #iterations: 6, estimated error: 2.1616342707e-05
+T00 ERR ... 2024-8-23 5:31:1 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-8-23 5:31:1 Starting Solving for classical polarization with 1380 degrees of freedom.
 

 

 

@@ -3673,11 +3666,12 @@ 
QMMM calculations
 
 
+T00 ERR ... 2024-8-23 5:31:1 CG: #iterations: 6, estimated error: 2.1616342707e-05
 T00 ERR ...   Total static energy [hrt]= 0.0009102654542
 T00 ERR ...   Total polar energy [hrt]= 0.0001193903899
 T00 ERR ...  Total energy [hrt]= 0.001029655844
-T00 ERR ... 2024-8-16 5:16:4 Evaluating staticregion 2
-T00 ERR ... 2024-8-16 5:16:4 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2024-8-23 5:31:1 Evaluating staticregion 2
+T00 ERR ... 2024-8-23 5:31:1 Writing checkpoint to checkpoint_iter_1.hdf5
 

 

 

@@ -3687,27 +3681,35 @@ 
QMMM calculations
 
 T00 ERR ...  Region:qmregion 0 is not converged deltaE=-39.73212931 RMS Dmat=0.5787798587 MaxDmat=6.406590116
-T00 ERR ... 2024-8-16 5:16:4 Region:polarregion 1 is not converged deltaE=0.001029655844
-T00 ERR ... 2024-8-16 5:16:4 --Total Energy all regions -39.73109965
-T00 ERR ... 2024-8-16 5:16:4 --Inter Region SCF Iteration 2 of 50
-T00 ERR ... 2024-8-16 5:16:4 Evaluating qmregion 0
-T00 ERR ... 2024-8-16 5:16:4 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-8-16 5:16:4 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-8-23 5:31:1 Region:polarregion 1 is not converged deltaE=0.001029655844
+T00 ERR ... 2024-8-23 5:31:1 --Total Energy all regions -39.73109965
+T00 ERR ... 2024-8-23 5:31:1 --Inter Region SCF Iteration 2 of 50
+T00 ERR ... 2024-8-23 5:31:1 Evaluating qmregion 0
+T00 ERR ... 2024-8-23 5:31:1 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-8-23 5:31:1 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-8-16 5:16:4 Using 2 threads
-T00 ERR ... 2024-8-16 5:16:4 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-8-23 5:31:1 Using 2 threads
+T00 ERR ... 2024-8-23 5:31:1 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2024-8-16 5:16:4 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-8-16 5:16:4 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-8-16 5:16:4 Total number of electrons: 10
-T00 ERR ... 2024-8-16 5:16:4 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-8-16 5:16:4 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-8-16 5:16:4 Convergence Options:
+T00 ERR ... 2024-8-23 5:31:1 Loaded DFT Basis Set 3-21G with 17 functions
+

+
+

+

+

+

+
+
+T00 ERR ... 2024-8-23 5:31:1 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-8-23 5:31:1 Total number of electrons: 10
+T00 ERR ... 2024-8-23 5:31:1 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-8-23 5:31:1 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-8-23 5:31:1 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -3717,10 +3719,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:4 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-16 5:16:4 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-8-16 5:16:4 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-8-16 5:16:4 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-8-16 5:16:4 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-16 5:16:4 Calculating atom density for C
+T00 ERR ... 2024-8-23 5:31:1 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-23 5:31:1 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-8-23 5:31:1 Using hybrid functional with alpha=0.25
+

+

+

+

+

+

+
+
+T00 ERR ... 2024-8-23 5:31:1 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-23 5:31:1 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-23 5:31:1 Calculating atom density for C
 

 

 

@@ -3795,7 +3805,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:5 Calculating atom density for H
+T00 ERR ... 2024-8-23 5:31:2 Calculating atom density for H
 

 

 

@@ -3804,10 +3814,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:5 STARTING SCF cycle
+T00 ERR ... 2024-8-23 5:31:2 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:5 Iteration 1 of 100
+T00 ERR ... 2024-8-23 5:31:2 Iteration 1 of 100
 

 
 

@@ -3816,11 +3826,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:5 Total Energy -40.14677432
-T00 ERR ... 2024-8-16 5:16:5 DIIs error 0.219658442692
-T00 ERR ... 2024-8-16 5:16:5 Delta Etot 0
+T00 ERR ... 2024-8-23 5:31:2 Total Energy -40.14677432
+T00 ERR ... 2024-8-23 5:31:2 DIIs error 0.219658442692
+T00 ERR ... 2024-8-23 5:31:2 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:5 Iteration 2 of 100
+T00 ERR ... 2024-8-23 5:31:2 Iteration 2 of 100
 

 
 

@@ -3829,11 +3839,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:5 Total Energy -40.1826940559
-T00 ERR ... 2024-8-16 5:16:5 DIIs error 0.128764565669
-T00 ERR ... 2024-8-16 5:16:5 Delta Etot -0.0359197359127
+T00 ERR ... 2024-8-23 5:31:2 Total Energy -40.1826940559
+T00 ERR ... 2024-8-23 5:31:2 DIIs error 0.128764565669
+T00 ERR ... 2024-8-23 5:31:2 Delta Etot -0.0359197359127
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:5 Iteration 3 of 100
+T00 ERR ... 2024-8-23 5:31:2 Iteration 3 of 100
 

 
 

@@ -3842,11 +3852,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:5 Total Energy -40.1991688244
-T00 ERR ... 2024-8-16 5:16:5 DIIs error 0.079338018363
-T00 ERR ... 2024-8-16 5:16:5 Delta Etot -0.0164747684455
+T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.1991688244
+T00 ERR ... 2024-8-23 5:31:3 DIIs error 0.079338018363
+T00 ERR ... 2024-8-23 5:31:3 Delta Etot -0.0164747684455
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:5 Iteration 4 of 100
+T00 ERR ... 2024-8-23 5:31:3 Iteration 4 of 100
 

 
 

@@ -3855,11 +3865,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:5 Total Energy -40.2298305277
-T00 ERR ... 2024-8-16 5:16:5 DIIs error 0.0296198858708
-T00 ERR ... 2024-8-16 5:16:5 Delta Etot -0.030661703319
+T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.2298305277
+T00 ERR ... 2024-8-23 5:31:3 DIIs error 0.0296198858708
+T00 ERR ... 2024-8-23 5:31:3 Delta Etot -0.030661703319
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:5 Iteration 5 of 100
+T00 ERR ... 2024-8-23 5:31:3 Iteration 5 of 100
 

 
 

@@ -3868,11 +3878,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:6 Total Energy -40.2297226299
-T00 ERR ... 2024-8-16 5:16:6 DIIs error 0.0311999755746
-T00 ERR ... 2024-8-16 5:16:6 Delta Etot 0.000107897781838
+T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.2297226299
+T00 ERR ... 2024-8-23 5:31:3 DIIs error 0.0311999755746
+T00 ERR ... 2024-8-23 5:31:3 Delta Etot 0.000107897781888
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:6 Iteration 6 of 100
+T00 ERR ... 2024-8-23 5:31:3 Iteration 6 of 100
 

 
 

@@ -3881,11 +3891,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:6 Total Energy -40.232074057
-T00 ERR ... 2024-8-16 5:16:6 DIIs error 0.000319005894106
-T00 ERR ... 2024-8-16 5:16:6 Delta Etot -0.00235142707851
+T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.232074057
+T00 ERR ... 2024-8-23 5:31:3 DIIs error 0.000319005894107
+T00 ERR ... 2024-8-23 5:31:3 Delta Etot -0.00235142707854
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:6 Iteration 7 of 100
+T00 ERR ... 2024-8-23 5:31:3 Iteration 7 of 100
 

 
 

@@ -3894,11 +3904,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:6 Total Energy -40.2320743119
-T00 ERR ... 2024-8-16 5:16:6 DIIs error 2.08042243984e-05
-T00 ERR ... 2024-8-16 5:16:6 Delta Etot -2.54917402742e-07
+T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.2320743119
+T00 ERR ... 2024-8-23 5:31:3 DIIs error 2.0804224429e-05
+T00 ERR ... 2024-8-23 5:31:3 Delta Etot -2.54917353004e-07
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:6 Iteration 8 of 100
+T00 ERR ... 2024-8-23 5:31:3 Iteration 8 of 100
 

 
 

@@ -3907,11 +3917,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:6 Total Energy -40.2320743122
-T00 ERR ... 2024-8-16 5:16:6 DIIs error 1.08535260544e-05
-T00 ERR ... 2024-8-16 5:16:6 Delta Etot -2.55020893292e-10
+T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.2320743122
+T00 ERR ... 2024-8-23 5:31:3 DIIs error 1.08535260932e-05
+T00 ERR ... 2024-8-23 5:31:3 Delta Etot -2.55141685557e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:6 Iteration 9 of 100
+T00 ERR ... 2024-8-23 5:31:3 Iteration 9 of 100
 

 
 

@@ -3920,11 +3930,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:6 Total Energy -40.2320743126
-T00 ERR ... 2024-8-16 5:16:6 DIIs error 3.0245566164e-06
-T00 ERR ... 2024-8-16 5:16:6 Delta Etot -4.09272615798e-10
+T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.2320743126
+T00 ERR ... 2024-8-23 5:31:3 DIIs error 3.02455669916e-06
+T00 ERR ... 2024-8-23 5:31:3 Delta Etot -4.0915892896e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:6 Iteration 10 of 100
+T00 ERR ... 2024-8-23 5:31:3 Iteration 10 of 100
 

 
 

@@ -3933,11 +3943,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:6 Total Energy -40.2320743126
-T00 ERR ... 2024-8-16 5:16:6 DIIs error 8.29597285966e-07
-T00 ERR ... 2024-8-16 5:16:6 Delta Etot -3.26565441355e-11
+T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.2320743126
+T00 ERR ... 2024-8-23 5:31:3 DIIs error 8.29597314836e-07
+T00 ERR ... 2024-8-23 5:31:3 Delta Etot -3.26281224261e-11
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:6 Iteration 11 of 100
+T00 ERR ... 2024-8-23 5:31:3 Iteration 11 of 100
 

 
 

@@ -3946,13 +3956,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:6 Total Energy -40.2320743126
-T00 ERR ... 2024-8-16 5:16:6 DIIs error 1.3667837764e-09
-T00 ERR ... 2024-8-16 5:16:6 Delta Etot -2.65032440439e-12
-T00 ERR ... 2024-8-16 5:16:6 Total Energy has converged to -2.6503244e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36678378e-09
-T00 ERR ... 2024-8-16 5:16:6 Final Single Point Energy -40.2320743126 Ha
-T00 ERR ... 2024-8-16 5:16:6 Final Local Exc contribution -5.1843025672 Ha
-T00 ERR ... 2024-8-16 5:16:6 Final Non Local Ex contribution -1.63926814108 Ha
+T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.2320743126
+T00 ERR ... 2024-8-23 5:31:3 DIIs error 1.36677829605e-09
+T00 ERR ... 2024-8-23 5:31:3 Delta Etot -2.6645352591e-12
+T00 ERR ... 2024-8-23 5:31:3 Total Energy has converged to -2.66453526e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3667783e-09
+T00 ERR ... 2024-8-23 5:31:3 Final Single Point Energy -40.2320743126 Ha
+T00 ERR ... 2024-8-23 5:31:3 Final Local Exc contribution -5.1843025672 Ha
+T00 ERR ... 2024-8-23 5:31:3 Final Non Local Ex contribution -1.63926814108 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1480530314
@@ -3972,17 +3982,17 @@ 
QMMM calculations
+

+

+

+
+
+T00 ERR ... 2024-8-23 5:31:3 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -4021,10 +4039,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:6 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-8-16 5:16:6 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-8-16 5:16:6 Calculated Hartree exchange contribution
-T00 ERR ... 2024-8-16 5:16:6 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-8-23 5:31:3 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-8-23 5:31:3 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-8-23 5:31:3 Calculated Hartree exchange contribution
+T00 ERR ... 2024-8-23 5:31:3 Scissor shifting DFT energies by: 0 Hrt
 

 

 

@@ -4052,8 +4070,8 @@ 
QMMM calculations
+

+

+

+
+
 T00 ERR ... Next State is: s1
 

 

@@ -4180,9 +4206,9 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:7 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-8-16 5:16:7 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-8-16 5:16:7 CG: #iterations: 6, estimated error: 2.17453665036e-05
+T00 ERR ... 2024-8-23 5:31:4 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-8-23 5:31:4 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-8-23 5:31:4 CG: #iterations: 6, estimated error: 2.17453665036e-05
 

 
 

@@ -4194,8 +4220,8 @@ 
QMMM calculations
@@ -4205,27 +4231,27 @@ 
QMMM calculations
 
 T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.009162925927 RMS Dmat=0.03746356495 MaxDmat=0.1802321855
-T00 ERR ... 2024-8-16 5:16:7 Region:polarregion 1 is not converged deltaE=0.0004121748193
-T00 ERR ... 2024-8-16 5:16:7 --Total Energy all regions -39.72152455
-T00 ERR ... 2024-8-16 5:16:7 --Inter Region SCF Iteration 3 of 50
-T00 ERR ... 2024-8-16 5:16:7 Evaluating qmregion 0
-T00 ERR ... 2024-8-16 5:16:7 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-8-16 5:16:7 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-8-23 5:31:4 Region:polarregion 1 is not converged deltaE=0.0004121748193
+T00 ERR ... 2024-8-23 5:31:4 --Total Energy all regions -39.72152455
+T00 ERR ... 2024-8-23 5:31:4 --Inter Region SCF Iteration 3 of 50
+T00 ERR ... 2024-8-23 5:31:4 Evaluating qmregion 0
+T00 ERR ... 2024-8-23 5:31:4 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-8-23 5:31:4 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-8-16 5:16:7 Using 2 threads
-T00 ERR ... 2024-8-16 5:16:7 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-8-23 5:31:4 Using 2 threads
+T00 ERR ... 2024-8-23 5:31:4 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2024-8-16 5:16:7 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-8-16 5:16:7 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-8-16 5:16:7 Total number of electrons: 10
-T00 ERR ... 2024-8-16 5:16:7 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-8-16 5:16:7 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-8-16 5:16:7 Convergence Options:
+T00 ERR ... 2024-8-23 5:31:4 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-8-23 5:31:4 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-8-23 5:31:4 Total number of electrons: 10
+T00 ERR ... 2024-8-23 5:31:4 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-8-23 5:31:4 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-8-23 5:31:4 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -4235,10 +4261,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:7 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-16 5:16:7 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-8-16 5:16:7 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-8-16 5:16:7 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-8-16 5:16:7 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-16 5:16:7 Calculating atom density for C
+T00 ERR ... 2024-8-23 5:31:4 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-23 5:31:4 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-8-23 5:31:4 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-8-23 5:31:4 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+

+
+

+

+

+

+
+
+T00 ERR ... 2024-8-23 5:31:4 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-23 5:31:4 Calculating atom density for C
 

 

 

@@ -4313,7 +4347,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:7 Calculating atom density for H
+T00 ERR ... 2024-8-23 5:31:5 Calculating atom density for H
 

 
 

@@ -4322,10 +4356,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:8 STARTING SCF cycle
+T00 ERR ... 2024-8-23 5:31:5 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:8 Iteration 1 of 100
+T00 ERR ... 2024-8-23 5:31:5 Iteration 1 of 100
 

 
 

@@ -4334,11 +4368,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.1461104361
-T00 ERR ... 2024-8-16 5:16:8 DIIs error 0.219657090107
-T00 ERR ... 2024-8-16 5:16:8 Delta Etot 0
+T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.1461104361
+T00 ERR ... 2024-8-23 5:31:5 DIIs error 0.219657090107
+T00 ERR ... 2024-8-23 5:31:5 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:8 Iteration 2 of 100
+T00 ERR ... 2024-8-23 5:31:5 Iteration 2 of 100
 

 
 

@@ -4347,11 +4381,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.1820291538
-T00 ERR ... 2024-8-16 5:16:8 DIIs error 0.128764191557
-T00 ERR ... 2024-8-16 5:16:8 Delta Etot -0.0359187177226
+T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.1820291538
+T00 ERR ... 2024-8-23 5:31:5 DIIs error 0.128764191557
+T00 ERR ... 2024-8-23 5:31:5 Delta Etot -0.0359187177227
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:8 Iteration 3 of 100
+T00 ERR ... 2024-8-23 5:31:5 Iteration 3 of 100
 

 
 

@@ -4360,11 +4394,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.1985034856
-T00 ERR ... 2024-8-16 5:16:8 DIIs error 0.0793380177009
-T00 ERR ... 2024-8-16 5:16:8 Delta Etot -0.016474331752
+T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.1985034856
+T00 ERR ... 2024-8-23 5:31:5 DIIs error 0.0793380177009
+T00 ERR ... 2024-8-23 5:31:5 Delta Etot -0.0164743317519
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:8 Iteration 4 of 100
+T00 ERR ... 2024-8-23 5:31:5 Iteration 4 of 100
 

 
 

@@ -4373,11 +4407,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.2291644176
-T00 ERR ... 2024-8-16 5:16:8 DIIs error 0.0296232169398
-T00 ERR ... 2024-8-16 5:16:8 Delta Etot -0.0306609320061
+T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.2291644176
+T00 ERR ... 2024-8-23 5:31:5 DIIs error 0.0296232169398
+T00 ERR ... 2024-8-23 5:31:5 Delta Etot -0.0306609320061
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:8 Iteration 5 of 100
+T00 ERR ... 2024-8-23 5:31:5 Iteration 5 of 100
 

 
 

@@ -4386,11 +4420,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.2290565164
-T00 ERR ... 2024-8-16 5:16:8 DIIs error 0.0312032228138
-T00 ERR ... 2024-8-16 5:16:8 Delta Etot 0.000107901128814
+T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.2290565164
+T00 ERR ... 2024-8-23 5:31:5 DIIs error 0.0312032228138
+T00 ERR ... 2024-8-23 5:31:5 Delta Etot 0.000107901128771
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:8 Iteration 6 of 100
+T00 ERR ... 2024-8-23 5:31:5 Iteration 6 of 100
 

 
 

@@ -4399,11 +4433,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.2314078768
-T00 ERR ... 2024-8-16 5:16:8 DIIs error 0.000319032567247
-T00 ERR ... 2024-8-16 5:16:8 Delta Etot -0.00235136040776
+T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.2314078768
+T00 ERR ... 2024-8-23 5:31:5 DIIs error 0.00031903256723
+T00 ERR ... 2024-8-23 5:31:5 Delta Etot -0.0023513604077
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:8 Iteration 7 of 100
+T00 ERR ... 2024-8-23 5:31:5 Iteration 7 of 100
 

 
 

@@ -4412,11 +4446,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.2314081318
-T00 ERR ... 2024-8-16 5:16:8 DIIs error 2.06134472101e-05
-T00 ERR ... 2024-8-16 5:16:8 Delta Etot -2.54969187097e-07
+T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.2314081318
+T00 ERR ... 2024-8-23 5:31:5 DIIs error 2.06134472104e-05
+T00 ERR ... 2024-8-23 5:31:5 Delta Etot -2.54969208413e-07
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:8 Iteration 8 of 100
+T00 ERR ... 2024-8-23 5:31:5 Iteration 8 of 100
 

 
 

@@ -4425,11 +4459,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.2314081321
-T00 ERR ... 2024-8-16 5:16:8 DIIs error 1.08375740461e-05
-T00 ERR ... 2024-8-16 5:16:8 Delta Etot -2.4862600867e-10
+T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.2314081321
+T00 ERR ... 2024-8-23 5:31:5 DIIs error 1.08375740297e-05
+T00 ERR ... 2024-8-23 5:31:5 Delta Etot -2.48576270678e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:8 Iteration 9 of 100
+T00 ERR ... 2024-8-23 5:31:5 Iteration 9 of 100
 

 
 

@@ -4438,11 +4472,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.2314081325
-T00 ERR ... 2024-8-16 5:16:8 DIIs error 3.2596579005e-06
-T00 ERR ... 2024-8-16 5:16:8 Delta Etot -3.98742372454e-10
+T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.2314081325
+T00 ERR ... 2024-8-23 5:31:5 DIIs error 3.25965790761e-06
+T00 ERR ... 2024-8-23 5:31:5 Delta Etot -3.98813426727e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:8 Iteration 10 of 100
+T00 ERR ... 2024-8-23 5:31:5 Iteration 10 of 100
 

 
 

@@ -4451,11 +4485,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.2314081325
-T00 ERR ... 2024-8-16 5:16:8 DIIs error 8.88688275979e-07
-T00 ERR ... 2024-8-16 5:16:8 Delta Etot -3.91153776036e-11
+T00 ERR ... 2024-8-23 5:31:6 Total Energy -40.2314081325
+T00 ERR ... 2024-8-23 5:31:6 DIIs error 8.8868828003e-07
+T00 ERR ... 2024-8-23 5:31:6 Delta Etot -3.90940613215e-11
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:8 Iteration 11 of 100
+T00 ERR ... 2024-8-23 5:31:6 Iteration 11 of 100
 

 
 

@@ -4464,13 +4498,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.2314081325
-T00 ERR ... 2024-8-16 5:16:8 DIIs error 1.37596790278e-09
-T00 ERR ... 2024-8-16 5:16:8 Delta Etot -2.87769807983e-12
-T00 ERR ... 2024-8-16 5:16:8 Total Energy has converged to -2.87769808e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3759679e-09
-T00 ERR ... 2024-8-16 5:16:8 Final Single Point Energy -40.2314081325 Ha
-T00 ERR ... 2024-8-16 5:16:8 Final Local Exc contribution -5.18429843973 Ha
-T00 ERR ... 2024-8-16 5:16:8 Final Non Local Ex contribution -1.63926687355 Ha
+T00 ERR ... 2024-8-23 5:31:6 Total Energy -40.2314081325
+T00 ERR ... 2024-8-23 5:31:6 DIIs error 1.37597897774e-09
+T00 ERR ... 2024-8-23 5:31:6 Delta Etot -2.84217094304e-12
+T00 ERR ... 2024-8-23 5:31:6 Total Energy has converged to -2.84217094e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37597898e-09
+T00 ERR ... 2024-8-23 5:31:6 Final Single Point Energy -40.2314081325 Ha
+T00 ERR ... 2024-8-23 5:31:6 Final Local Exc contribution -5.18429843973 Ha
+T00 ERR ... 2024-8-23 5:31:6 Final Non Local Ex contribution -1.63926687355 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479923570
@@ -4490,17 +4524,25 @@ 
QMMM calculations
+

+

+

+
+
+T00 ERR ... 2024-8-23 5:31:6 RPA level range [0:16]
+T00 ERR ... 2024-8-23 5:31:6 GW  level range [0:16]
+T00 ERR ... 2024-8-23 5:31:6 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2024-8-16 5:16:8 BSE Hamiltonian has size 120x120
+T00 ERR ... 2024-8-23 5:31:6 BSE Hamiltonian has size 120x120
 T00 ERR ...  BSE without Hqp offdiagonal elements
 T00 ERR ...  Running GW as: G0W0
 T00 ERR ...  qp_sc_limit [Hartree]: 1e-05
@@ -4515,30 +4557,22 @@ 
QMMM calculations
-

-

-

-
-
-T00 ERR ... 2024-8-16 5:16:9 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-23 5:31:6 DFT data was created by xtp
+T00 ERR ... 2024-8-23 5:31:6 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2024-8-23 5:31:6 Filled DFT Basis of size 17
+T00 ERR ... 2024-8-23 5:31:6 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2024-8-23 5:31:6 Filled Auxbasis of size 104
+T00 ERR ... 2024-8-23 5:31:6 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-23 5:31:6 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-23 5:31:6 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -4547,10 +4581,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:9 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-8-16 5:16:9 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-8-16 5:16:9 Calculated Hartree exchange contribution
-T00 ERR ... 2024-8-16 5:16:9 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-8-23 5:31:6 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-8-23 5:31:6 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-8-23 5:31:6 Calculated Hartree exchange contribution
+T00 ERR ... 2024-8-23 5:31:6 Scissor shifting DFT energies by: 0 Hrt
 

 

 

@@ -4578,8 +4612,8 @@ 
QMMM calculations
-

-

-

-
-
+T00 ERR ... 2024-8-23 5:31:6 Evaluating polarregion 1
+T00 ERR ... 2024-8-23 5:31:6 Evaluating interaction between polarregion 1 and qmregion 0
 T00 ERR ... Next State is: s1
 

 

@@ -4714,22 +4740,14 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:9 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-8-16 5:16:9 Starting Solving for classical polarization with 1380 degrees of freedom.
-

-

-

-

-

-

-
-
-T00 ERR ... 2024-8-16 5:16:9 CG: #iterations: 5, estimated error: 3.94306387929e-05
+T00 ERR ... 2024-8-23 5:31:6 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-8-23 5:31:6 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-8-23 5:31:6 CG: #iterations: 5, estimated error: 3.94306387926e-05
 T00 ERR ...   Total static energy [hrt]= 0.0009102654542
 T00 ERR ...   Total polar energy [hrt]= 0.0006914774473
 T00 ERR ...  Total energy [hrt]= 0.001601742901
-T00 ERR ... 2024-8-16 5:16:9 Evaluating staticregion 2
-T00 ERR ... 2024-8-16 5:16:9 Writing checkpoint to checkpoint_iter_3.hdf5
+T00 ERR ... 2024-8-23 5:31:6 Evaluating staticregion 2
+T00 ERR ... 2024-8-23 5:31:6 Writing checkpoint to checkpoint_iter_3.hdf5
 

 

 

@@ -4739,27 +4757,27 @@ 
QMMM calculations
 
 T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.0003293138318 RMS Dmat=0.01422268073 MaxDmat=0.07846303153
-T00 ERR ... 2024-8-16 5:16:9 Region:polarregion 1 is not converged deltaE=0.000159912238
-T00 ERR ... 2024-8-16 5:16:9 --Total Energy all regions -39.72103533
-T00 ERR ... 2024-8-16 5:16:9 --Inter Region SCF Iteration 4 of 50
-T00 ERR ... 2024-8-16 5:16:9 Evaluating qmregion 0
-T00 ERR ... 2024-8-16 5:16:9 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-8-16 5:16:9 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-8-23 5:31:6 Region:polarregion 1 is not converged deltaE=0.000159912238
+T00 ERR ... 2024-8-23 5:31:6 --Total Energy all regions -39.72103533
+T00 ERR ... 2024-8-23 5:31:6 --Inter Region SCF Iteration 4 of 50
+T00 ERR ... 2024-8-23 5:31:6 Evaluating qmregion 0
+T00 ERR ... 2024-8-23 5:31:6 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-8-23 5:31:6 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-8-16 5:16:9 Using 2 threads
-T00 ERR ... 2024-8-16 5:16:9 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-8-23 5:31:6 Using 2 threads
+T00 ERR ... 2024-8-23 5:31:6 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2024-8-16 5:16:9 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-8-16 5:16:9 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-8-16 5:16:9 Total number of electrons: 10
-T00 ERR ... 2024-8-16 5:16:9 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-8-16 5:16:9 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-8-16 5:16:9 Convergence Options:
+T00 ERR ... 2024-8-23 5:31:6 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-8-23 5:31:6 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-8-23 5:31:6 Total number of electrons: 10
+T00 ERR ... 2024-8-23 5:31:6 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-8-23 5:31:6 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-8-23 5:31:6 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -4769,18 +4787,10 @@ 
QMMM calculations
-

-

-

-
-
-T00 ERR ... 2024-8-16 5:16:9 1350 External sites
+T00 ERR ... 2024-8-23 5:31:6 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2024-8-23 5:31:6 Constructed independent particle hamiltonian
+T00 ERR ... 2024-8-23 5:31:6 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2024-8-23 5:31:6 1350 External sites
 T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
 T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0084 +0.0002 -0.0060
 T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0087 +0.0017 +0.0002
@@ -4841,10 +4851,9 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:9 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-16 5:16:9 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-8-16 5:16:9 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-8-16 5:16:9 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-23 5:31:6 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-23 5:31:6 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-8-23 5:31:6 Using hybrid functional with alpha=0.25
 

 

 

@@ -4853,8 +4862,9 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:9 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-16 5:16:9 Calculating atom density for C
+T00 ERR ... 2024-8-23 5:31:6 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-23 5:31:6 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-23 5:31:6 Calculating atom density for C
 

 

 

@@ -4863,7 +4873,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:10 Calculating atom density for H
+T00 ERR ... 2024-8-23 5:31:7 Calculating atom density for H
 

 
 

@@ -4872,10 +4882,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:10 STARTING SCF cycle
+T00 ERR ... 2024-8-23 5:31:7 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:10 Iteration 1 of 100
+T00 ERR ... 2024-8-23 5:31:7 Iteration 1 of 100
 

 
 

@@ -4884,11 +4894,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:10 Total Energy -40.1458598207
-T00 ERR ... 2024-8-16 5:16:10 DIIs error 0.219656742681
-T00 ERR ... 2024-8-16 5:16:10 Delta Etot 0
+T00 ERR ... 2024-8-23 5:31:7 Total Energy -40.1458598207
+T00 ERR ... 2024-8-23 5:31:7 DIIs error 0.219656742681
+T00 ERR ... 2024-8-23 5:31:7 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:10 Iteration 2 of 100
+T00 ERR ... 2024-8-23 5:31:7 Iteration 2 of 100
 

 
 

@@ -4897,11 +4907,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:10 Total Energy -40.18177831
-T00 ERR ... 2024-8-16 5:16:10 DIIs error 0.128764129509
-T00 ERR ... 2024-8-16 5:16:10 Delta Etot -0.0359184893321
+T00 ERR ... 2024-8-23 5:31:7 Total Energy -40.18177831
+T00 ERR ... 2024-8-23 5:31:7 DIIs error 0.128764129509
+T00 ERR ... 2024-8-23 5:31:7 Delta Etot -0.0359184893321
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:10 Iteration 3 of 100
+T00 ERR ... 2024-8-23 5:31:7 Iteration 3 of 100
 

 
 

@@ -4910,11 +4920,20 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:10 Total Energy -40.1982525566
-T00 ERR ... 2024-8-16 5:16:10 DIIs error 0.0793380371981
-T00 ERR ... 2024-8-16 5:16:10 Delta Etot -0.0164742465678
+T00 ERR ... 2024-8-23 5:31:7 Total Energy -40.1982525566
+T00 ERR ... 2024-8-23 5:31:7 DIIs error 0.0793380371981
+T00 ERR ... 2024-8-23 5:31:7 Delta Etot -0.0164742465678
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:10 Iteration 4 of 100
+T00 ERR ... 2024-8-23 5:31:7 Iteration 4 of 100
+

+
+

+

+

+

+
+
+T00 ERR ... 2024-8-23 5:31:8 Total Energy -40.2289133259
 

 

 

@@ -4923,11 +4942,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:10 Total Energy -40.2289133259
-T00 ERR ... 2024-8-16 5:16:10 DIIs error 0.0296216588801
-T00 ERR ... 2024-8-16 5:16:10 Delta Etot -0.0306607692472
+T00 ERR ... 2024-8-23 5:31:8 DIIs error 0.0296216588801
+T00 ERR ... 2024-8-23 5:31:8 Delta Etot -0.0306607692472
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:10 Iteration 5 of 100
+T00 ERR ... 2024-8-23 5:31:8 Iteration 5 of 100
 

 
 

@@ -4936,11 +4954,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:10 Total Energy -40.2288054327
-T00 ERR ... 2024-8-16 5:16:10 DIIs error 0.0312016728405
-T00 ERR ... 2024-8-16 5:16:10 Delta Etot 0.000107893193849
+T00 ERR ... 2024-8-23 5:31:8 Total Energy -40.2288054327
+T00 ERR ... 2024-8-23 5:31:8 DIIs error 0.0312016728405
+T00 ERR ... 2024-8-23 5:31:8 Delta Etot 0.000107893193871
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:10 Iteration 6 of 100
+T00 ERR ... 2024-8-23 5:31:8 Iteration 6 of 100
 

 
 

@@ -4949,11 +4967,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:10 Total Energy -40.2311567742
-T00 ERR ... 2024-8-16 5:16:10 DIIs error 0.000318998771112
-T00 ERR ... 2024-8-16 5:16:10 Delta Etot -0.00235134156113
+T00 ERR ... 2024-8-23 5:31:8 Total Energy -40.2311567742
+T00 ERR ... 2024-8-23 5:31:8 DIIs error 0.000318998771122
+T00 ERR ... 2024-8-23 5:31:8 Delta Etot -0.00235134156115
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:10 Iteration 7 of 100
+T00 ERR ... 2024-8-23 5:31:8 Iteration 7 of 100
 

 
 

@@ -4962,11 +4980,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:11 Total Energy -40.2311570292
-T00 ERR ... 2024-8-16 5:16:11 DIIs error 2.05176369769e-05
-T00 ERR ... 2024-8-16 5:16:11 Delta Etot -2.54942079891e-07
+T00 ERR ... 2024-8-23 5:31:8 Total Energy -40.2311570292
+T00 ERR ... 2024-8-23 5:31:8 DIIs error 2.05176369633e-05
+T00 ERR ... 2024-8-23 5:31:8 Delta Etot -2.54942122524e-07
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:11 Iteration 8 of 100
+T00 ERR ... 2024-8-23 5:31:8 Iteration 8 of 100
 

 
 

@@ -4975,11 +4993,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:11 Total Energy -40.2311570294
-T00 ERR ... 2024-8-16 5:16:11 DIIs error 1.08288602486e-05
-T00 ERR ... 2024-8-16 5:16:11 Delta Etot -2.45762521445e-10
+T00 ERR ... 2024-8-23 5:31:8 Total Energy -40.2311570294
+T00 ERR ... 2024-8-23 5:31:8 DIIs error 1.08288602195e-05
+T00 ERR ... 2024-8-23 5:31:8 Delta Etot -2.45691467171e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:11 Iteration 9 of 100
+T00 ERR ... 2024-8-23 5:31:8 Iteration 9 of 100
 

 
 

@@ -4988,11 +5006,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:11 Total Energy -40.2311570298
-T00 ERR ... 2024-8-16 5:16:11 DIIs error 3.38123573825e-06
-T00 ERR ... 2024-8-16 5:16:11 Delta Etot -3.93633570184e-10
+T00 ERR ... 2024-8-23 5:31:8 Total Energy -40.2311570298
+T00 ERR ... 2024-8-23 5:31:8 DIIs error 3.38123568672e-06
+T00 ERR ... 2024-8-23 5:31:8 Delta Etot -3.93626464756e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:11 Iteration 10 of 100
+T00 ERR ... 2024-8-23 5:31:8 Iteration 10 of 100
 

 
 

@@ -5001,11 +5019,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:11 Total Energy -40.2311570298
-T00 ERR ... 2024-8-16 5:16:11 DIIs error 9.01558793696e-07
-T00 ERR ... 2024-8-16 5:16:11 Delta Etot -4.22843982051e-11
+T00 ERR ... 2024-8-23 5:31:8 Total Energy -40.2311570298
+T00 ERR ... 2024-8-23 5:31:8 DIIs error 9.01558783725e-07
+T00 ERR ... 2024-8-23 5:31:8 Delta Etot -4.22772927777e-11
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:11 Iteration 11 of 100
+T00 ERR ... 2024-8-23 5:31:8 Iteration 11 of 100
 

 
 

@@ -5014,13 +5032,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:11 Total Energy -40.2311570298
-T00 ERR ... 2024-8-16 5:16:11 DIIs error 1.37151753191e-09
-T00 ERR ... 2024-8-16 5:16:11 Delta Etot -2.87059265247e-12
-T00 ERR ... 2024-8-16 5:16:11 Total Energy has converged to -2.87059265e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37151753e-09
-T00 ERR ... 2024-8-16 5:16:11 Final Single Point Energy -40.2311570298 Ha
-T00 ERR ... 2024-8-16 5:16:11 Final Local Exc contribution -5.1842972773 Ha
-T00 ERR ... 2024-8-16 5:16:11 Final Non Local Ex contribution -1.63926650414 Ha
+T00 ERR ... 2024-8-23 5:31:8 Total Energy -40.2311570298
+T00 ERR ... 2024-8-23 5:31:8 DIIs error 1.37149169928e-09
+T00 ERR ... 2024-8-23 5:31:8 Delta Etot -2.92743607133e-12
+T00 ERR ... 2024-8-23 5:31:8 Total Energy has converged to -2.92743607e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3714917e-09
+T00 ERR ... 2024-8-23 5:31:8 Final Single Point Energy -40.2311570298 Ha
+T00 ERR ... 2024-8-23 5:31:8 Final Local Exc contribution -5.1842972773 Ha
+T00 ERR ... 2024-8-23 5:31:8 Final Non Local Ex contribution -1.63926650414 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479683078
@@ -5040,17 +5058,17 @@ 
QMMM calculations
@@ -5087,8 +5106,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:11 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-8-16 5:16:11 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-23 5:31:8 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -5097,10 +5115,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:11 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-8-16 5:16:11 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-8-16 5:16:11 Calculated Hartree exchange contribution
-T00 ERR ... 2024-8-16 5:16:11 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-8-23 5:31:8 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-8-23 5:31:8 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-8-23 5:31:8 Calculated Hartree exchange contribution
+T00 ERR ... 2024-8-23 5:31:8 Scissor shifting DFT energies by: 0 Hrt
 

 
 

@@ -5128,8 +5146,8 @@ 
QMMM calculations
@@ -5264,8 +5282,9 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:11 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-8-16 5:16:11 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-8-23 5:31:9 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-8-23 5:31:9 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-8-23 5:31:9 CG: #iterations: 5, estimated error: 1.8232098115e-05
 

 
 

@@ -5274,12 +5293,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:11 CG: #iterations: 5, estimated error: 1.82320981152e-05
 T00 ERR ...   Total static energy [hrt]= 0.0009102654542
 T00 ERR ...   Total polar energy [hrt]= 0.0007586913405
 T00 ERR ...  Total energy [hrt]= 0.001668956795
-T00 ERR ... 2024-8-16 5:16:11 Evaluating staticregion 2
-T00 ERR ... 2024-8-16 5:16:11 Writing checkpoint to checkpoint_iter_4.hdf5
+T00 ERR ... 2024-8-23 5:31:9 Evaluating staticregion 2
+T00 ERR ... 2024-8-23 5:31:9 Writing checkpoint to checkpoint_iter_4.hdf5
 

 
 

@@ -5288,28 +5306,28 @@ 
QMMM calculations
 
 
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.0001281011348 RMS Dmat=0.006202998419 MaxDmat=0.03552164256
-T00 ERR ... 2024-8-16 5:16:12 Region:polarregion 1 is not converged deltaE=6.721389319e-05
-T00 ERR ... 2024-8-16 5:16:12 --Total Energy all regions -39.72084001
-T00 ERR ... 2024-8-16 5:16:12 --Inter Region SCF Iteration 5 of 50
-T00 ERR ... 2024-8-16 5:16:12 Evaluating qmregion 0
-T00 ERR ... 2024-8-16 5:16:12 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-8-16 5:16:12 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.0001281011347 RMS Dmat=0.006202998419 MaxDmat=0.03552164256
+T00 ERR ... 2024-8-23 5:31:9 Region:polarregion 1 is not converged deltaE=6.721389319e-05
+T00 ERR ... 2024-8-23 5:31:9 --Total Energy all regions -39.72084001
+T00 ERR ... 2024-8-23 5:31:9 --Inter Region SCF Iteration 5 of 50
+T00 ERR ... 2024-8-23 5:31:9 Evaluating qmregion 0
+T00 ERR ... 2024-8-23 5:31:9 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-8-23 5:31:9 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-8-16 5:16:12 Using 2 threads
-T00 ERR ... 2024-8-16 5:16:12 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-8-23 5:31:9 Using 2 threads
+T00 ERR ... 2024-8-23 5:31:9 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2024-8-16 5:16:12 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-8-16 5:16:12 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-8-16 5:16:12 Total number of electrons: 10
-T00 ERR ... 2024-8-16 5:16:12 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-8-16 5:16:12 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-8-16 5:16:12 Convergence Options:
+T00 ERR ... 2024-8-23 5:31:9 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-8-23 5:31:9 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-8-23 5:31:9 Total number of electrons: 10
+T00 ERR ... 2024-8-23 5:31:9 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-8-23 5:31:9 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-8-23 5:31:9 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -5319,10 +5337,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:12 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-16 5:16:12 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-8-16 5:16:12 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-8-16 5:16:12 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-

-

-

-

-

-

-
-
-T00 ERR ... 2024-8-16 5:16:12 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-16 5:16:12 Calculating atom density for C
+T00 ERR ... 2024-8-23 5:31:9 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-23 5:31:9 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-8-23 5:31:9 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-8-23 5:31:9 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-23 5:31:9 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-23 5:31:9 Calculating atom density for C
 

 

 

@@ -5405,7 +5415,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:12 Calculating atom density for H
+T00 ERR ... 2024-8-23 5:31:10 Calculating atom density for H
 

 
 

@@ -5414,10 +5424,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:12 STARTING SCF cycle
+T00 ERR ... 2024-8-23 5:31:10 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:12 Iteration 1 of 100
+T00 ERR ... 2024-8-23 5:31:10 Iteration 1 of 100
 

 
 

@@ -5426,11 +5436,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.1457508062
-T00 ERR ... 2024-8-16 5:16:13 DIIs error 0.219656634866
-T00 ERR ... 2024-8-16 5:16:13 Delta Etot 0
+T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.1457508062
+T00 ERR ... 2024-8-23 5:31:10 DIIs error 0.219656634866
+T00 ERR ... 2024-8-23 5:31:10 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:13 Iteration 2 of 100
+T00 ERR ... 2024-8-23 5:31:10 Iteration 2 of 100
 

 
 

@@ -5439,11 +5449,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.1816692356
-T00 ERR ... 2024-8-16 5:16:13 DIIs error 0.128764122054
-T00 ERR ... 2024-8-16 5:16:13 Delta Etot -0.0359184293979
+T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.1816692356
+T00 ERR ... 2024-8-23 5:31:10 DIIs error 0.128764122054
+T00 ERR ... 2024-8-23 5:31:10 Delta Etot -0.0359184293979
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:13 Iteration 3 of 100
+T00 ERR ... 2024-8-23 5:31:10 Iteration 3 of 100
 

 
 

@@ -5452,11 +5462,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.1981434648
-T00 ERR ... 2024-8-16 5:16:13 DIIs error 0.0793380500478
-T00 ERR ... 2024-8-16 5:16:13 Delta Etot -0.016474229221
+T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.1981434648
+T00 ERR ... 2024-8-23 5:31:10 DIIs error 0.0793380500478
+T00 ERR ... 2024-8-23 5:31:10 Delta Etot -0.016474229221
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:13 Iteration 4 of 100
+T00 ERR ... 2024-8-23 5:31:10 Iteration 4 of 100
 

 
 

@@ -5465,11 +5475,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.2288041953
-T00 ERR ... 2024-8-16 5:16:13 DIIs error 0.0296202360613
-T00 ERR ... 2024-8-16 5:16:13 Delta Etot -0.0306607304651
+T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.2288041953
+T00 ERR ... 2024-8-23 5:31:10 DIIs error 0.0296202360613
+T00 ERR ... 2024-8-23 5:31:10 Delta Etot -0.0306607304651
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:13 Iteration 5 of 100
+T00 ERR ... 2024-8-23 5:31:10 Iteration 5 of 100
 

 
 

@@ -5478,11 +5488,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.2286963076
-T00 ERR ... 2024-8-16 5:16:13 DIIs error 0.0312002643586
-T00 ERR ... 2024-8-16 5:16:13 Delta Etot 0.000107887676023
+T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.2286963076
+T00 ERR ... 2024-8-23 5:31:10 DIIs error 0.0312002643586
+T00 ERR ... 2024-8-23 5:31:10 Delta Etot 0.000107887676045
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:13 Iteration 6 of 100
+T00 ERR ... 2024-8-23 5:31:10 Iteration 6 of 100
 

 
 

@@ -5491,11 +5501,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.2310476427
-T00 ERR ... 2024-8-16 5:16:13 DIIs error 0.000318973655877
-T00 ERR ... 2024-8-16 5:16:13 Delta Etot -0.00235133507852
+T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.2310476427
+T00 ERR ... 2024-8-23 5:31:10 DIIs error 0.000318973655893
+T00 ERR ... 2024-8-23 5:31:10 Delta Etot -0.00235133507852
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:13 Iteration 7 of 100
+T00 ERR ... 2024-8-23 5:31:10 Iteration 7 of 100
 

 
 

@@ -5504,11 +5514,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.2310478976
-T00 ERR ... 2024-8-16 5:16:13 DIIs error 2.04716167271e-05
-T00 ERR ... 2024-8-16 5:16:13 Delta Etot -2.54919726217e-07
+T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.2310478976
+T00 ERR ... 2024-8-23 5:31:10 DIIs error 2.04716167448e-05
+T00 ERR ... 2024-8-23 5:31:10 Delta Etot -2.54919825693e-07
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:13 Iteration 8 of 100
+T00 ERR ... 2024-8-23 5:31:10 Iteration 8 of 100
 

 
 

@@ -5517,11 +5527,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.2310478978
-T00 ERR ... 2024-8-16 5:16:13 DIIs error 1.08244856125e-05
-T00 ERR ... 2024-8-16 5:16:13 Delta Etot -2.44334330546e-10
+T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.2310478978
+T00 ERR ... 2024-8-23 5:31:10 DIIs error 1.08244856055e-05
+T00 ERR ... 2024-8-23 5:31:10 Delta Etot -2.44284592554e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:13 Iteration 9 of 100
+T00 ERR ... 2024-8-23 5:31:10 Iteration 9 of 100
 

 
 

@@ -5530,11 +5540,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.2310478982
-T00 ERR ... 2024-8-16 5:16:13 DIIs error 3.44413809709e-06
-T00 ERR ... 2024-8-16 5:16:13 Delta Etot -3.91004562061e-10
+T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.2310478982
+T00 ERR ... 2024-8-23 5:31:10 DIIs error 3.44413809633e-06
+T00 ERR ... 2024-8-23 5:31:10 Delta Etot -3.91011667489e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:13 Iteration 10 of 100
+T00 ERR ... 2024-8-23 5:31:10 Iteration 10 of 100
 

 
 

@@ -5543,11 +5553,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.2310478983
-T00 ERR ... 2024-8-16 5:16:13 DIIs error 9.06044460001e-07
-T00 ERR ... 2024-8-16 5:16:13 Delta Etot -4.3932857352e-11
+T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.2310478983
+T00 ERR ... 2024-8-23 5:31:10 DIIs error 9.06044456583e-07
+T00 ERR ... 2024-8-23 5:31:10 Delta Etot -4.38831193605e-11
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:13 Iteration 11 of 100
+T00 ERR ... 2024-8-23 5:31:10 Iteration 11 of 100
 

 
 

@@ -5556,13 +5566,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.2310478983
-T00 ERR ... 2024-8-16 5:16:13 DIIs error 1.36760936923e-09
-T00 ERR ... 2024-8-16 5:16:13 Delta Etot -2.97717406283e-12
-T00 ERR ... 2024-8-16 5:16:13 Total Energy has converged to -2.97717406e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36760937e-09
-T00 ERR ... 2024-8-16 5:16:13 Final Single Point Energy -40.2310478983 Ha
-T00 ERR ... 2024-8-16 5:16:13 Final Local Exc contribution -5.18429688777 Ha
-T00 ERR ... 2024-8-16 5:16:13 Final Non Local Ex contribution -1.6392663765 Ha
+T00 ERR ... 2024-8-23 5:31:11 Total Energy -40.2310478983
+T00 ERR ... 2024-8-23 5:31:11 DIIs error 1.36763285491e-09
+T00 ERR ... 2024-8-23 5:31:11 Delta Etot -2.99849034491e-12
+T00 ERR ... 2024-8-23 5:31:11 Total Energy has converged to -2.99849034e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36763285e-09
+T00 ERR ... 2024-8-23 5:31:11 Final Single Point Energy -40.2310478983 Ha
+T00 ERR ... 2024-8-23 5:31:11 Final Local Exc contribution -5.18429688777 Ha
+T00 ERR ... 2024-8-23 5:31:11 Final Non Local Ex contribution -1.6392663765 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479575567
@@ -5582,17 +5592,17 @@ 
QMMM calculations
@@ -5630,7 +5640,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:13 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-23 5:31:11 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -5639,10 +5649,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:13 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-8-16 5:16:13 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-8-16 5:16:13 Calculated Hartree exchange contribution
-T00 ERR ... 2024-8-16 5:16:13 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-8-23 5:31:11 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-8-23 5:31:11 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-8-23 5:31:11 Calculated Hartree exchange contribution
+T00 ERR ... 2024-8-23 5:31:11 Scissor shifting DFT energies by: 0 Hrt
 

 
 

@@ -5670,8 +5680,8 @@ 
QMMM calculations
@@ -5806,9 +5816,9 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:14 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-8-16 5:16:14 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-8-16 5:16:14 CG: #iterations: 4, estimated error: 2.79197056174e-05
+T00 ERR ... 2024-8-23 5:31:11 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-8-23 5:31:11 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-8-23 5:31:11 CG: #iterations: 4, estimated error: 2.79197056184e-05
 

 
 

@@ -5820,8 +5830,8 @@ 
QMMM calculations
@@ -5830,28 +5840,28 @@ 
QMMM calculations
 
 
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.867575388e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294
-T00 ERR ... 2024-8-16 5:16:14 Region:polarregion 1 is converged deltaE=3.014195544e-05
-T00 ERR ... 2024-8-16 5:16:14 --Total Energy all regions -39.72075119
-T00 ERR ... 2024-8-16 5:16:14 --Inter Region SCF Iteration 6 of 50
-T00 ERR ... 2024-8-16 5:16:14 Evaluating qmregion 0
-T00 ERR ... 2024-8-16 5:16:14 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-8-16 5:16:14 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.867575393e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294
+T00 ERR ... 2024-8-23 5:31:11 Region:polarregion 1 is converged deltaE=3.014195544e-05
+T00 ERR ... 2024-8-23 5:31:11 --Total Energy all regions -39.72075119
+T00 ERR ... 2024-8-23 5:31:11 --Inter Region SCF Iteration 6 of 50
+T00 ERR ... 2024-8-23 5:31:11 Evaluating qmregion 0
+T00 ERR ... 2024-8-23 5:31:11 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-8-23 5:31:11 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-8-16 5:16:14 Using 2 threads
-T00 ERR ... 2024-8-16 5:16:14 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-8-23 5:31:11 Using 2 threads
+T00 ERR ... 2024-8-23 5:31:11 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2024-8-16 5:16:14 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-8-16 5:16:14 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-8-16 5:16:14 Total number of electrons: 10
-T00 ERR ... 2024-8-16 5:16:14 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-8-16 5:16:14 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-8-16 5:16:14 Convergence Options:
+T00 ERR ... 2024-8-23 5:31:11 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-8-23 5:31:11 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-8-23 5:31:11 Total number of electrons: 10
+T00 ERR ... 2024-8-23 5:31:11 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-8-23 5:31:11 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-8-23 5:31:11 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -5861,10 +5871,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:14 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-16 5:16:14 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-8-16 5:16:14 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-8-16 5:16:14 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-8-16 5:16:14 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-16 5:16:14 Calculating atom density for C
+T00 ERR ... 2024-8-23 5:31:11 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-23 5:31:11 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-8-23 5:31:11 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-8-23 5:31:11 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-23 5:31:11 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-23 5:31:11 Calculating atom density for C
 

 

 

@@ -5939,7 +5949,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:15 Calculating atom density for H
+T00 ERR ... 2024-8-23 5:31:12 Calculating atom density for H
 

 
 

@@ -5948,10 +5958,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:15 STARTING SCF cycle
+T00 ERR ... 2024-8-23 5:31:12 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:15 Iteration 1 of 100
+T00 ERR ... 2024-8-23 5:31:12 Iteration 1 of 100
 

 
 

@@ -5960,11 +5970,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:15 Total Energy -40.1456999885
-T00 ERR ... 2024-8-16 5:16:15 DIIs error 0.219656595376
-T00 ERR ... 2024-8-16 5:16:15 Delta Etot 0
+T00 ERR ... 2024-8-23 5:31:12 Total Energy -40.1456999885
+T00 ERR ... 2024-8-23 5:31:12 DIIs error 0.219656595376
+T00 ERR ... 2024-8-23 5:31:12 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:15 Iteration 2 of 100
+T00 ERR ... 2024-8-23 5:31:12 Iteration 2 of 100
 

 
 

@@ -5973,11 +5983,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:15 Total Energy -40.1816183995
-T00 ERR ... 2024-8-16 5:16:15 DIIs error 0.128764123013
-T00 ERR ... 2024-8-16 5:16:15 Delta Etot -0.0359184109961
+T00 ERR ... 2024-8-23 5:31:12 Total Energy -40.1816183995
+T00 ERR ... 2024-8-23 5:31:12 DIIs error 0.128764123013
+T00 ERR ... 2024-8-23 5:31:12 Delta Etot -0.0359184109961
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:15 Iteration 3 of 100
+T00 ERR ... 2024-8-23 5:31:12 Iteration 3 of 100
 

 
 

@@ -5986,11 +5996,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:15 Total Energy -40.1980926253
-T00 ERR ... 2024-8-16 5:16:15 DIIs error 0.0793380568513
-T00 ERR ... 2024-8-16 5:16:15 Delta Etot -0.0164742257879
+T00 ERR ... 2024-8-23 5:31:12 Total Energy -40.1980926253
+T00 ERR ... 2024-8-23 5:31:12 DIIs error 0.0793380568513
+T00 ERR ... 2024-8-23 5:31:12 Delta Etot -0.0164742257879
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:15 Iteration 4 of 100
+T00 ERR ... 2024-8-23 5:31:12 Iteration 4 of 100
 

 
 

@@ -5999,11 +6009,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:15 Total Energy -40.2287533453
-T00 ERR ... 2024-8-16 5:16:15 DIIs error 0.0296194045295
-T00 ERR ... 2024-8-16 5:16:15 Delta Etot -0.0306607200513
+T00 ERR ... 2024-8-23 5:31:12 Total Energy -40.2287533453
+T00 ERR ... 2024-8-23 5:31:12 DIIs error 0.0296194045295
+T00 ERR ... 2024-8-23 5:31:12 Delta Etot -0.0306607200513
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:15 Iteration 5 of 100
+T00 ERR ... 2024-8-23 5:31:12 Iteration 5 of 100
 

 
 

@@ -6012,11 +6022,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:15 Total Energy -40.2286454607
-T00 ERR ... 2024-8-16 5:16:15 DIIs error 0.031199442009
-T00 ERR ... 2024-8-16 5:16:15 Delta Etot 0.000107884684681
+T00 ERR ... 2024-8-23 5:31:12 Total Energy -40.2286454607
+T00 ERR ... 2024-8-23 5:31:12 DIIs error 0.031199442009
+T00 ERR ... 2024-8-23 5:31:12 Delta Etot 0.000107884684702
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:15 Iteration 6 of 100
+T00 ERR ... 2024-8-23 5:31:12 Iteration 6 of 100
 

 
 

@@ -6025,11 +6035,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:15 Total Energy -40.2309967932
-T00 ERR ... 2024-8-16 5:16:15 DIIs error 0.000318959743566
-T00 ERR ... 2024-8-16 5:16:15 Delta Etot -0.00235133250542
+T00 ERR ... 2024-8-23 5:31:13 Total Energy -40.2309967932
+T00 ERR ... 2024-8-23 5:31:13 DIIs error 0.000318959743614
+T00 ERR ... 2024-8-23 5:31:13 Delta Etot -0.00235133250542
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:15 Iteration 7 of 100
+T00 ERR ... 2024-8-23 5:31:13 Iteration 7 of 100
 

 
 

@@ -6038,11 +6048,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:15 Total Energy -40.2309970481
-T00 ERR ... 2024-8-16 5:16:15 DIIs error 2.0449563285e-05
-T00 ERR ... 2024-8-16 5:16:15 Delta Etot -2.54907206454e-07
+T00 ERR ... 2024-8-23 5:31:13 Total Energy -40.2309970481
+T00 ERR ... 2024-8-23 5:31:13 DIIs error 2.04495632606e-05
+T00 ERR ... 2024-8-23 5:31:13 Delta Etot -2.54907234876e-07
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:15 Iteration 8 of 100
+T00 ERR ... 2024-8-23 5:31:13 Iteration 8 of 100
 

 
 

@@ -6051,11 +6061,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:16 Total Energy -40.2309970483
-T00 ERR ... 2024-8-16 5:16:16 DIIs error 1.08223442312e-05
-T00 ERR ... 2024-8-16 5:16:16 Delta Etot -2.43453257553e-10
+T00 ERR ... 2024-8-23 5:31:13 Total Energy -40.2309970483
+T00 ERR ... 2024-8-23 5:31:13 DIIs error 1.08223441937e-05
+T00 ERR ... 2024-8-23 5:31:13 Delta Etot -2.43502995545e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:16 Iteration 9 of 100
+T00 ERR ... 2024-8-23 5:31:13 Iteration 9 of 100
 

 
 

@@ -6064,11 +6074,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:16 Total Energy -40.2309970487
-T00 ERR ... 2024-8-16 5:16:16 DIIs error 3.47373808631e-06
-T00 ERR ... 2024-8-16 5:16:16 Delta Etot -3.90031118513e-10
+T00 ERR ... 2024-8-23 5:31:13 Total Energy -40.2309970487
+T00 ERR ... 2024-8-23 5:31:13 DIIs error 3.47373799328e-06
+T00 ERR ... 2024-8-23 5:31:13 Delta Etot -3.90031118513e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:16 Iteration 10 of 100
+T00 ERR ... 2024-8-23 5:31:13 Iteration 10 of 100
 

 
 

@@ -6077,11 +6087,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:16 Total Energy -40.2309970487
-T00 ERR ... 2024-8-16 5:16:16 DIIs error 9.07910970537e-07
-T00 ERR ... 2024-8-16 5:16:16 Delta Etot -4.46789272246e-11
+T00 ERR ... 2024-8-23 5:31:13 Total Energy -40.2309970487
+T00 ERR ... 2024-8-23 5:31:13 DIIs error 9.07910925678e-07
+T00 ERR ... 2024-8-23 5:31:13 Delta Etot -4.46789272246e-11
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:16 Iteration 11 of 100
+T00 ERR ... 2024-8-23 5:31:13 Iteration 11 of 100
 

 
 

@@ -6090,13 +6100,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:16 Total Energy -40.2309970488
-T00 ERR ... 2024-8-16 5:16:16 DIIs error 1.36526664868e-09
-T00 ERR ... 2024-8-16 5:16:16 Delta Etot -2.95585778076e-12
-T00 ERR ... 2024-8-16 5:16:16 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36526665e-09
-T00 ERR ... 2024-8-16 5:16:16 Final Single Point Energy -40.2309970488 Ha
-T00 ERR ... 2024-8-16 5:16:16 Final Local Exc contribution -5.18429673679 Ha
-T00 ERR ... 2024-8-16 5:16:16 Final Non Local Ex contribution -1.63926632589 Ha
+T00 ERR ... 2024-8-23 5:31:13 Total Energy -40.2309970488
+T00 ERR ... 2024-8-23 5:31:13 DIIs error 1.36526921239e-09
+T00 ERR ... 2024-8-23 5:31:13 Delta Etot -2.8990143619e-12
+T00 ERR ... 2024-8-23 5:31:13 Total Energy has converged to -2.89901436e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36526921e-09
+T00 ERR ... 2024-8-23 5:31:13 Final Single Point Energy -40.2309970488 Ha
+T00 ERR ... 2024-8-23 5:31:13 Final Local Exc contribution -5.18429673679 Ha
+T00 ERR ... 2024-8-23 5:31:13 Final Non Local Ex contribution -1.63926632589 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479524769
@@ -6116,17 +6126,17 @@ 
QMMM calculations
@@ -6164,7 +6174,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:16 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-23 5:31:13 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -6173,10 +6183,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:16 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-8-16 5:16:16 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-8-16 5:16:16 Calculated Hartree exchange contribution
-T00 ERR ... 2024-8-16 5:16:16 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-8-23 5:31:13 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-8-23 5:31:13 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-8-23 5:31:13 Calculated Hartree exchange contribution
+T00 ERR ... 2024-8-23 5:31:13 Scissor shifting DFT energies by: 0 Hrt
 

 
 

@@ -6204,8 +6214,8 @@ 
QMMM calculations
@@ -6340,9 +6350,9 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:16 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-8-16 5:16:16 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-8-16 5:16:16 CG: #iterations: 3, estimated error: 4.09466171207e-05
+T00 ERR ... 2024-8-23 5:31:13 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-8-23 5:31:13 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-8-23 5:31:13 CG: #iterations: 3, estimated error: 4.09466171213e-05
 

 
 

@@ -6354,8 +6364,8 @@ 
QMMM calculations
@@ -6365,27 +6375,27 @@ 
QMMM calculations
 
 T00 ERR ...  Region:qmregion 0 is not converged deltaE=2.792139747e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807227
-T00 ERR ... 2024-8-16 5:16:16 Region:polarregion 1 is converged deltaE=1.394087916e-05
-T00 ERR ... 2024-8-16 5:16:16 --Total Energy all regions -39.72070933
-T00 ERR ... 2024-8-16 5:16:16 --Inter Region SCF Iteration 7 of 50
-T00 ERR ... 2024-8-16 5:16:16 Evaluating qmregion 0
-T00 ERR ... 2024-8-16 5:16:16 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-8-16 5:16:16 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-8-23 5:31:14 Region:polarregion 1 is converged deltaE=1.394087917e-05
+T00 ERR ... 2024-8-23 5:31:14 --Total Energy all regions -39.72070933
+T00 ERR ... 2024-8-23 5:31:14 --Inter Region SCF Iteration 7 of 50
+T00 ERR ... 2024-8-23 5:31:14 Evaluating qmregion 0
+T00 ERR ... 2024-8-23 5:31:14 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-8-23 5:31:14 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-8-16 5:16:16 Using 2 threads
-T00 ERR ... 2024-8-16 5:16:16 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-8-23 5:31:14 Using 2 threads
+T00 ERR ... 2024-8-23 5:31:14 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2024-8-16 5:16:16 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-8-16 5:16:16 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-8-16 5:16:16 Total number of electrons: 10
-T00 ERR ... 2024-8-16 5:16:16 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-8-16 5:16:16 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-8-16 5:16:16 Convergence Options:
+T00 ERR ... 2024-8-23 5:31:14 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-8-23 5:31:14 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-8-23 5:31:14 Total number of electrons: 10
+T00 ERR ... 2024-8-23 5:31:14 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-8-23 5:31:14 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-8-23 5:31:14 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -6395,10 +6405,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:16 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-16 5:16:16 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-8-16 5:16:16 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-8-16 5:16:16 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-8-16 5:16:16 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-16 5:16:16 Calculating atom density for C
+T00 ERR ... 2024-8-23 5:31:14 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-23 5:31:14 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-8-23 5:31:14 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-8-23 5:31:14 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-23 5:31:14 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-23 5:31:14 Calculating atom density for C
 

 
 

@@ -6473,7 +6483,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:17 Calculating atom density for H
+T00 ERR ... 2024-8-23 5:31:14 Calculating atom density for H
 

 
 

@@ -6482,10 +6492,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:17 STARTING SCF cycle
+T00 ERR ... 2024-8-23 5:31:15 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:17 Iteration 1 of 100
+T00 ERR ... 2024-8-23 5:31:15 Iteration 1 of 100
 

 
 

@@ -6494,11 +6504,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:17 Total Energy -40.1456786595
-T00 ERR ... 2024-8-16 5:16:17 DIIs error 0.219656579317
-T00 ERR ... 2024-8-16 5:16:17 Delta Etot 0
+T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.1456786595
+T00 ERR ... 2024-8-23 5:31:15 DIIs error 0.219656579317
+T00 ERR ... 2024-8-23 5:31:15 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:17 Iteration 2 of 100
+T00 ERR ... 2024-8-23 5:31:15 Iteration 2 of 100
 

 
 

@@ -6507,11 +6517,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:17 Total Energy -40.1815970641
-T00 ERR ... 2024-8-16 5:16:17 DIIs error 0.128764124506
-T00 ERR ... 2024-8-16 5:16:17 Delta Etot -0.0359184046258
+T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.1815970641
+T00 ERR ... 2024-8-23 5:31:15 DIIs error 0.128764124506
+T00 ERR ... 2024-8-23 5:31:15 Delta Etot -0.0359184046258
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:17 Iteration 3 of 100
+T00 ERR ... 2024-8-23 5:31:15 Iteration 3 of 100
 

 
 

@@ -6520,11 +6530,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.1980712894
-T00 ERR ... 2024-8-16 5:16:18 DIIs error 0.079338060238
-T00 ERR ... 2024-8-16 5:16:18 Delta Etot -0.0164742252933
+T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.1980712894
+T00 ERR ... 2024-8-23 5:31:15 DIIs error 0.079338060238
+T00 ERR ... 2024-8-23 5:31:15 Delta Etot -0.0164742252934
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:18 Iteration 4 of 100
+T00 ERR ... 2024-8-23 5:31:15 Iteration 4 of 100
 

 
 

@@ -6533,11 +6543,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.2287320064
-T00 ERR ... 2024-8-16 5:16:18 DIIs error 0.0296189713791
-T00 ERR ... 2024-8-16 5:16:18 Delta Etot -0.0306607169967
+T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.2287320064
+T00 ERR ... 2024-8-23 5:31:15 DIIs error 0.0296189713791
+T00 ERR ... 2024-8-23 5:31:15 Delta Etot -0.0306607169966
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:18 Iteration 5 of 100
+T00 ERR ... 2024-8-23 5:31:15 Iteration 5 of 100
 

 
 

@@ -6546,11 +6556,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.2286241232
-T00 ERR ... 2024-8-16 5:16:18 DIIs error 0.0311990138352
-T00 ERR ... 2024-8-16 5:16:18 Delta Etot 0.00010788317428
+T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.2286241232
+T00 ERR ... 2024-8-23 5:31:15 DIIs error 0.0311990138352
+T00 ERR ... 2024-8-23 5:31:15 Delta Etot 0.000107883174316
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:18 Iteration 6 of 100
+T00 ERR ... 2024-8-23 5:31:15 Iteration 6 of 100
 

 
 

@@ -6559,11 +6569,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.2309754546
-T00 ERR ... 2024-8-16 5:16:18 DIIs error 0.000318952654883
-T00 ERR ... 2024-8-16 5:16:18 Delta Etot -0.00235133140111
+T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.2309754546
+T00 ERR ... 2024-8-23 5:31:15 DIIs error 0.000318952654921
+T00 ERR ... 2024-8-23 5:31:15 Delta Etot -0.00235133140119
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:18 Iteration 7 of 100
+T00 ERR ... 2024-8-23 5:31:15 Iteration 7 of 100
 

 
 

@@ -6572,11 +6582,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.2309757095
-T00 ERR ... 2024-8-16 5:16:18 DIIs error 2.04390221132e-05
-T00 ERR ... 2024-8-16 5:16:18 Delta Etot -2.54900712093e-07
+T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.2309757095
+T00 ERR ... 2024-8-23 5:31:15 DIIs error 2.0439022118e-05
+T00 ERR ... 2024-8-23 5:31:15 Delta Etot -2.54900683672e-07
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:18 Iteration 8 of 100
+T00 ERR ... 2024-8-23 5:31:15 Iteration 8 of 100
 

 
 

@@ -6585,11 +6595,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.2309757098
-T00 ERR ... 2024-8-16 5:16:18 DIIs error 1.08213101551e-05
-T00 ERR ... 2024-8-16 5:16:18 Delta Etot -2.43289832724e-10
+T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.2309757098
+T00 ERR ... 2024-8-23 5:31:15 DIIs error 1.08213101662e-05
+T00 ERR ... 2024-8-23 5:31:15 Delta Etot -2.43304043579e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:18 Iteration 9 of 100
+T00 ERR ... 2024-8-23 5:31:15 Iteration 9 of 100
 

 
 

@@ -6598,11 +6608,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.2309757102
-T00 ERR ... 2024-8-16 5:16:18 DIIs error 3.48776075377e-06
-T00 ERR ... 2024-8-16 5:16:18 Delta Etot -3.89427157188e-10
+T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.2309757102
+T00 ERR ... 2024-8-23 5:31:15 DIIs error 3.48776077932e-06
+T00 ERR ... 2024-8-23 5:31:15 Delta Etot -3.89377419197e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:18 Iteration 10 of 100
+T00 ERR ... 2024-8-23 5:31:15 Iteration 10 of 100
 

 
 

@@ -6611,11 +6621,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.2309757102
-T00 ERR ... 2024-8-16 5:16:18 DIIs error 9.0874671769e-07
-T00 ERR ... 2024-8-16 5:16:18 Delta Etot -4.49347226095e-11
+T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.2309757102
+T00 ERR ... 2024-8-23 5:31:15 DIIs error 9.08746726624e-07
+T00 ERR ... 2024-8-23 5:31:15 Delta Etot -4.49702497463e-11
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:18 Iteration 11 of 100
+T00 ERR ... 2024-8-23 5:31:15 Iteration 11 of 100
 

 
 

@@ -6624,13 +6634,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.2309757102
-T00 ERR ... 2024-8-16 5:16:18 DIIs error 1.36400366569e-09
-T00 ERR ... 2024-8-16 5:16:18 Delta Etot -3.01270119962e-12
-T00 ERR ... 2024-8-16 5:16:18 Total Energy has converged to -3.0127012e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36400367e-09
-T00 ERR ... 2024-8-16 5:16:18 Final Single Point Energy -40.2309757102 Ha
-T00 ERR ... 2024-8-16 5:16:18 Final Local Exc contribution -5.18429667271 Ha
-T00 ERR ... 2024-8-16 5:16:18 Final Non Local Ex contribution -1.63926630408 Ha
+T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.2309757102
+T00 ERR ... 2024-8-23 5:31:15 DIIs error 1.36399356739e-09
+T00 ERR ... 2024-8-23 5:31:15 Delta Etot -2.98427949019e-12
+T00 ERR ... 2024-8-23 5:31:15 Total Energy has converged to -2.98427949e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36399357e-09
+T00 ERR ... 2024-8-23 5:31:15 Final Single Point Energy -40.2309757102 Ha
+T00 ERR ... 2024-8-23 5:31:15 Final Local Exc contribution -5.18429667271 Ha
+T00 ERR ... 2024-8-23 5:31:15 Final Non Local Ex contribution -1.63926630408 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479503288
@@ -6650,17 +6660,17 @@ 
QMMM calculations
@@ -6698,19 +6705,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:18 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
-

-

-

-

-

-

-
-
-T00 ERR ... 2024-8-16 5:16:18 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-8-16 5:16:18 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-8-16 5:16:18 Calculated Hartree exchange contribution
-T00 ERR ... 2024-8-16 5:16:18 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-8-23 5:31:15 Filled Auxbasis of size 104
+T00 ERR ... 2024-8-23 5:31:15 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-23 5:31:15 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-23 5:31:15 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -6719,6 +6717,10 @@ 
QMMM calculations
 
 
+T00 ERR ... 2024-8-23 5:31:16 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-8-23 5:31:16 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-8-23 5:31:16 Calculated Hartree exchange contribution
+T00 ERR ... 2024-8-23 5:31:16 Scissor shifting DFT energies by: 0 Hrt
 T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
 T00 ERR ...    DeltaHLGap = +0.215513 Hartree
 T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
@@ -6738,8 +6740,8 @@ 
QMMM calculations
+

+

+

+
+
+T00 ERR ... 2024-8-23 5:31:16    3           62          2.81e-05        100.00% converged
+T00 ERR ... 2024-8-23 5:31:16 Davidson converged after 3 iterations.
+T00 ERR ... 2024-8-23 5:31:16-----------------------------------
+T00 ERR ... 2024-8-23 5:31:16- Davidson ran for 0.009871661secs.
+T00 ERR ... 2024-8-23 5:31:16-----------------------------------
+T00 ERR ... 2024-8-23 5:31:16 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
-T00 ERR ...   T =    1 Omega = +11.590948138085 eV  lamdba = +106.98 nm <FT> = +22.7914 <K_d> = -11.2005
+T00 ERR ...   T =    1 Omega = +11.590948138084 eV  lamdba = +106.98 nm <FT> = +22.7914 <K_d> = -11.2005
 T00 ERR ...
 T00 ERR ...   T =    2 Omega = +11.768297558566 eV  lamdba = +105.37 nm <FT> = +22.9504 <K_d> = -11.1822
 T00 ERR ...
@@ -6798,73 +6808,65 @@ 
QMMM calculations
-

-

-

-
-
+T00 ERR ... 2024-8-23 5:31:16 Evaluating polarregion 1
+T00 ERR ... 2024-8-23 5:31:16 Evaluating interaction between polarregion 1 and qmregion 0
 T00 ERR ... Next State is: s1
 

 

@@ -6874,9 +6876,8 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:19 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-8-16 5:16:19 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-8-16 5:16:19 CG: #iterations: 3, estimated error: 2.04896588898e-05
+T00 ERR ... 2024-8-23 5:31:16 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-8-23 5:31:16 Starting Solving for classical polarization with 1380 degrees of freedom.
 

 

 

@@ -6885,11 +6886,12 @@ 
QMMM calculations
 
 
+T00 ERR ... 2024-8-23 5:31:16 CG: #iterations: 3, estimated error: 2.04896588895e-05
 T00 ERR ...   Total static energy [hrt]= 0.0009102654542
 T00 ERR ...   Total polar energy [hrt]= 0.0008093249469
 T00 ERR ...  Total energy [hrt]= 0.001719590401
-T00 ERR ... 2024-8-16 5:16:19 Evaluating staticregion 2
-T00 ERR ... 2024-8-16 5:16:19 Writing checkpoint to checkpoint_iter_7.hdf5
+T00 ERR ... 2024-8-23 5:31:16 Evaluating staticregion 2
+T00 ERR ... 2024-8-23 5:31:16 Writing checkpoint to checkpoint_iter_7.hdf5
 

 

 

@@ -6898,28 +6900,36 @@ 
QMMM calculations
 
 
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.107559464e-05 RMS Dmat=0.0006341409491 MaxDmat=0.003653548681
-T00 ERR ... 2024-8-16 5:16:19 Region:polarregion 1 is converged deltaE=6.550771842e-06
-T00 ERR ... 2024-8-16 5:16:19 --Total Energy all regions -39.72069171
-T00 ERR ... 2024-8-16 5:16:19 --Inter Region SCF Iteration 8 of 50
-T00 ERR ... 2024-8-16 5:16:19 Evaluating qmregion 0
-T00 ERR ... 2024-8-16 5:16:19 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-8-16 5:16:19 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.107559463e-05 RMS Dmat=0.000634140949 MaxDmat=0.003653548681
+T00 ERR ... 2024-8-23 5:31:16 Region:polarregion 1 is converged deltaE=6.550771842e-06
+T00 ERR ... 2024-8-23 5:31:16 --Total Energy all regions -39.72069171
+T00 ERR ... 2024-8-23 5:31:16 --Inter Region SCF Iteration 8 of 50
+T00 ERR ... 2024-8-23 5:31:16 Evaluating qmregion 0
+T00 ERR ... 2024-8-23 5:31:16 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-8-23 5:31:16 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-8-16 5:16:19 Using 2 threads
-T00 ERR ... 2024-8-16 5:16:19 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-8-23 5:31:16 Using 2 threads
+T00 ERR ... 2024-8-23 5:31:16 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2024-8-16 5:16:19 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-8-16 5:16:19 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-8-16 5:16:19 Total number of electrons: 10
-T00 ERR ... 2024-8-16 5:16:19 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-8-16 5:16:19 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-8-16 5:16:19 Convergence Options:
+T00 ERR ... 2024-8-23 5:31:16 Loaded DFT Basis Set 3-21G with 17 functions
+

+
+

+

+

+

+
+
+T00 ERR ... 2024-8-23 5:31:16 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-8-23 5:31:16 Total number of electrons: 10
+T00 ERR ... 2024-8-23 5:31:16 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-8-23 5:31:16 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-8-23 5:31:16 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -6929,10 +6939,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:19 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-16 5:16:19 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-8-16 5:16:19 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-8-16 5:16:19 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-8-16 5:16:19 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-16 5:16:19 Calculating atom density for C
+T00 ERR ... 2024-8-23 5:31:16 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-23 5:31:16 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-8-23 5:31:16 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-8-23 5:31:16 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+

+

+

+

+

+

+
+
+T00 ERR ... 2024-8-23 5:31:16 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-23 5:31:16 Calculating atom density for C
 

 

 

@@ -7007,7 +7025,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:20 Calculating atom density for H
+T00 ERR ... 2024-8-23 5:31:17 Calculating atom density for H
 

 

 

@@ -7016,10 +7034,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:20 STARTING SCF cycle
+T00 ERR ... 2024-8-23 5:31:17 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:20 Iteration 1 of 100
+T00 ERR ... 2024-8-23 5:31:17 Iteration 1 of 100
 

 
 

@@ -7028,11 +7046,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.1456674358
-T00 ERR ... 2024-8-16 5:16:20 DIIs error 0.219656572574
-T00 ERR ... 2024-8-16 5:16:20 Delta Etot 0
+T00 ERR ... 2024-8-23 5:31:17 Total Energy -40.1456674358
+T00 ERR ... 2024-8-23 5:31:17 DIIs error 0.219656572574
+T00 ERR ... 2024-8-23 5:31:17 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:20 Iteration 2 of 100
+T00 ERR ... 2024-8-23 5:31:17 Iteration 2 of 100
 

 
 

@@ -7041,11 +7059,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.1815858382
-T00 ERR ... 2024-8-16 5:16:20 DIIs error 0.128764125572
-T00 ERR ... 2024-8-16 5:16:20 Delta Etot -0.0359184023832
+T00 ERR ... 2024-8-23 5:31:17 Total Energy -40.1815858382
+T00 ERR ... 2024-8-23 5:31:17 DIIs error 0.128764125572
+T00 ERR ... 2024-8-23 5:31:17 Delta Etot -0.0359184023833
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:20 Iteration 3 of 100
+T00 ERR ... 2024-8-23 5:31:17 Iteration 3 of 100
 

 
 

@@ -7054,11 +7072,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.1980600637
-T00 ERR ... 2024-8-16 5:16:20 DIIs error 0.0793380619141
-T00 ERR ... 2024-8-16 5:16:20 Delta Etot -0.0164742254361
+T00 ERR ... 2024-8-23 5:31:17 Total Energy -40.1980600637
+T00 ERR ... 2024-8-23 5:31:17 DIIs error 0.0793380619141
+T00 ERR ... 2024-8-23 5:31:17 Delta Etot -0.0164742254361
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:20 Iteration 4 of 100
+T00 ERR ... 2024-8-23 5:31:17 Iteration 4 of 100
 

 
 

@@ -7067,11 +7085,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.2287207798
-T00 ERR ... 2024-8-16 5:16:20 DIIs error 0.0296187555716
-T00 ERR ... 2024-8-16 5:16:20 Delta Etot -0.0306607161757
+T00 ERR ... 2024-8-23 5:31:17 Total Energy -40.2287207798
+T00 ERR ... 2024-8-23 5:31:17 DIIs error 0.0296187555716
+T00 ERR ... 2024-8-23 5:31:17 Delta Etot -0.0306607161758
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:20 Iteration 5 of 100
+T00 ERR ... 2024-8-23 5:31:17 Iteration 5 of 100
 

 
 

@@ -7080,11 +7098,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.2286128974
-T00 ERR ... 2024-8-16 5:16:20 DIIs error 0.0311988005347
-T00 ERR ... 2024-8-16 5:16:20 Delta Etot 0.000107882427201
+T00 ERR ... 2024-8-23 5:31:17 Total Energy -40.2286128974
+T00 ERR ... 2024-8-23 5:31:17 DIIs error 0.0311988005347
+T00 ERR ... 2024-8-23 5:31:17 Delta Etot 0.000107882427201
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:20 Iteration 6 of 100
+T00 ERR ... 2024-8-23 5:31:17 Iteration 6 of 100
 

 
 

@@ -7093,11 +7111,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.2309642283
-T00 ERR ... 2024-8-16 5:16:20 DIIs error 0.00031894914
-T00 ERR ... 2024-8-16 5:16:20 Delta Etot -0.00235133091565
+T00 ERR ... 2024-8-23 5:31:17 Total Energy -40.2309642283
+T00 ERR ... 2024-8-23 5:31:17 DIIs error 0.000318949140008
+T00 ERR ... 2024-8-23 5:31:17 Delta Etot -0.00235133091564
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:20 Iteration 7 of 100
+T00 ERR ... 2024-8-23 5:31:17 Iteration 7 of 100
 

 
 

@@ -7106,11 +7124,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.2309644832
-T00 ERR ... 2024-8-16 5:16:20 DIIs error 2.04339949301e-05
-T00 ERR ... 2024-8-16 5:16:20 Delta Etot -2.54897592811e-07
+T00 ERR ... 2024-8-23 5:31:18 Total Energy -40.2309644832
+T00 ERR ... 2024-8-23 5:31:18 DIIs error 2.04339949378e-05
+T00 ERR ... 2024-8-23 5:31:18 Delta Etot -2.54897621232e-07
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:20 Iteration 8 of 100
+T00 ERR ... 2024-8-23 5:31:18 Iteration 8 of 100
 

 
 

@@ -7119,11 +7137,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.2309644835
-T00 ERR ... 2024-8-16 5:16:20 DIIs error 1.08208146562e-05
-T00 ERR ... 2024-8-16 5:16:20 Delta Etot -2.43062459049e-10
+T00 ERR ... 2024-8-23 5:31:18 Total Energy -40.2309644835
+T00 ERR ... 2024-8-23 5:31:18 DIIs error 1.08208146631e-05
+T00 ERR ... 2024-8-23 5:31:18 Delta Etot -2.43034037339e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:20 Iteration 9 of 100
+T00 ERR ... 2024-8-23 5:31:18 Iteration 9 of 100
 

 
 

@@ -7132,11 +7150,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.2309644838
-T00 ERR ... 2024-8-16 5:16:20 DIIs error 3.4944197783e-06
-T00 ERR ... 2024-8-16 5:16:20 Delta Etot -3.89036358683e-10
+T00 ERR ... 2024-8-23 5:31:18 Total Energy -40.2309644838
+T00 ERR ... 2024-8-23 5:31:18 DIIs error 3.49441976698e-06
+T00 ERR ... 2024-8-23 5:31:18 Delta Etot -3.88993726119e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:20 Iteration 10 of 100
+T00 ERR ... 2024-8-23 5:31:18 Iteration 10 of 100
 

 
 

@@ -7145,11 +7163,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:21 Total Energy -40.2309644839
-T00 ERR ... 2024-8-16 5:16:21 DIIs error 9.091331983e-07
-T00 ERR ... 2024-8-16 5:16:21 Delta Etot -4.51905179943e-11
+T00 ERR ... 2024-8-23 5:31:18 Total Energy -40.2309644839
+T00 ERR ... 2024-8-23 5:31:18 DIIs error 9.09133237221e-07
+T00 ERR ... 2024-8-23 5:31:18 Delta Etot -4.52260451311e-11
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:21 Iteration 11 of 100
+T00 ERR ... 2024-8-23 5:31:18 Iteration 11 of 100
 

 
 

@@ -7158,13 +7176,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:21 Total Energy -40.2309644839
-T00 ERR ... 2024-8-16 5:16:21 DIIs error 1.3633596601e-09
-T00 ERR ... 2024-8-16 5:16:21 Delta Etot -3.01980662698e-12
-T00 ERR ... 2024-8-16 5:16:21 Total Energy has converged to -3.01980663e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36335966e-09
-T00 ERR ... 2024-8-16 5:16:21 Final Single Point Energy -40.2309644839 Ha
-T00 ERR ... 2024-8-16 5:16:21 Final Local Exc contribution -5.18429664439 Ha
-T00 ERR ... 2024-8-16 5:16:21 Final Non Local Ex contribution -1.63926629433 Ha
+T00 ERR ... 2024-8-23 5:31:18 Total Energy -40.2309644839
+T00 ERR ... 2024-8-23 5:31:18 DIIs error 1.36336727745e-09
+T00 ERR ... 2024-8-23 5:31:18 Delta Etot -3.04822833641e-12
+T00 ERR ... 2024-8-23 5:31:18 Total Energy has converged to -3.04822834e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36336728e-09
+T00 ERR ... 2024-8-23 5:31:18 Final Single Point Energy -40.2309644839 Ha
+T00 ERR ... 2024-8-23 5:31:18 Final Local Exc contribution -5.18429664439 Ha
+T00 ERR ... 2024-8-23 5:31:18 Final Non Local Ex contribution -1.63926629433 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479491943
@@ -7184,17 +7202,25 @@ 
QMMM calculations
+

+

+

+
+
+T00 ERR ... 2024-8-23 5:31:18 DFT calculation took 1.836463907 seconds.
+T00 ERR ... 2024-8-23 5:31:18 RPA level range [0:16]
+T00 ERR ... 2024-8-23 5:31:18 GW  level range [0:16]
+T00 ERR ... 2024-8-23 5:31:18 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2024-8-16 5:16:21 BSE Hamiltonian has size 120x120
+T00 ERR ... 2024-8-23 5:31:18 BSE Hamiltonian has size 120x120
 T00 ERR ...  BSE without Hqp offdiagonal elements
 T00 ERR ...  Running GW as: G0W0
 T00 ERR ...  qp_sc_limit [Hartree]: 1e-05
@@ -7209,30 +7235,22 @@ 
QMMM calculations
-

-

-

-
-
-T00 ERR ... 2024-8-16 5:16:21 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-23 5:31:18 DFT data was created by xtp
+T00 ERR ... 2024-8-23 5:31:18 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2024-8-23 5:31:18 Filled DFT Basis of size 17
+T00 ERR ... 2024-8-23 5:31:18 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2024-8-23 5:31:18 Filled Auxbasis of size 104
+T00 ERR ... 2024-8-23 5:31:18 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-23 5:31:18 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-23 5:31:18 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -7241,10 +7259,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:21 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-8-16 5:16:21 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-8-16 5:16:21 Calculated Hartree exchange contribution
-T00 ERR ... 2024-8-16 5:16:21 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-8-23 5:31:18 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-8-23 5:31:18 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-8-23 5:31:18 Calculated Hartree exchange contribution
+T00 ERR ... 2024-8-23 5:31:18 Scissor shifting DFT energies by: 0 Hrt
 

 

 

@@ -7272,8 +7290,8 @@ 
QMMM calculations
@@ -7399,7 +7418,14 @@ 
QMMM calculations
 
 
-T00 ERR ... Next State is: s1
+T00 ERR ... 2024-8-23 5:31:18 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-8-23 5:31:18 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-8-23 5:31:18 CG: #iterations: 2, estimated error: 2.73665623687e-05
+T00 ERR ...   Total static energy [hrt]= 0.0009102654542
+T00 ERR ...   Total polar energy [hrt]= 0.0008124374894
+T00 ERR ...  Total energy [hrt]= 0.001722702944
+T00 ERR ... 2024-8-23 5:31:18 Evaluating staticregion 2
+T00 ERR ... 2024-8-23 5:31:18 Writing checkpoint to checkpoint_iter_8.hdf5
 

 

 

@@ -7408,14 +7434,8 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:21 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-8-16 5:16:21 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-8-16 5:16:21 CG: #iterations: 2, estimated error: 2.73665623675e-05
-T00 ERR ...   Total static energy [hrt]= 0.0009102654542
-T00 ERR ...   Total polar energy [hrt]= 0.0008124374894
-T00 ERR ...  Total energy [hrt]= 0.001722702944
-T00 ERR ... 2024-8-16 5:16:21 Evaluating staticregion 2
-T00 ERR ... 2024-8-16 5:16:21 Writing checkpoint to checkpoint_iter_8.hdf5
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.418497961e-06 RMS Dmat=0.000301043846 MaxDmat=0.001733243491
+T00 ERR ... 2024-8-23 5:31:18 Region:polarregion 1 is converged deltaE=3.112542539e-06
 

 

 

@@ -7424,28 +7444,26 @@ 
QMMM calculations
 
 
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.418497996e-06 RMS Dmat=0.000301043846 MaxDmat=0.00173324349
-T00 ERR ... 2024-8-16 5:16:21 Region:polarregion 1 is converged deltaE=3.112542538e-06
-T00 ERR ... 2024-8-16 5:16:21 --Total Energy all regions -39.72068217
-T00 ERR ... 2024-8-16 5:16:21 --Inter Region SCF Iteration 9 of 50
-T00 ERR ... 2024-8-16 5:16:21 Evaluating qmregion 0
-T00 ERR ... 2024-8-16 5:16:21 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-8-16 5:16:21 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-8-23 5:31:18 --Total Energy all regions -39.72068217
+T00 ERR ... 2024-8-23 5:31:18 --Inter Region SCF Iteration 9 of 50
+T00 ERR ... 2024-8-23 5:31:18 Evaluating qmregion 0
+T00 ERR ... 2024-8-23 5:31:18 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-8-23 5:31:18 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-8-16 5:16:21 Using 2 threads
-T00 ERR ... 2024-8-16 5:16:21 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-8-23 5:31:18 Using 2 threads
+T00 ERR ... 2024-8-23 5:31:18 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2024-8-16 5:16:21 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-8-16 5:16:21 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-8-16 5:16:21 Total number of electrons: 10
-T00 ERR ... 2024-8-16 5:16:21 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-8-16 5:16:21 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-8-16 5:16:21 Convergence Options:
+T00 ERR ... 2024-8-23 5:31:18 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-8-23 5:31:18 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-8-23 5:31:18 Total number of electrons: 10
+T00 ERR ... 2024-8-23 5:31:18 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-8-23 5:31:18 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-8-23 5:31:18 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -7455,10 +7473,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:21 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-16 5:16:21 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-8-16 5:16:21 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-8-16 5:16:21 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-8-16 5:16:21 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-16 5:16:21 Calculating atom density for C
+T00 ERR ... 2024-8-23 5:31:19 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-23 5:31:19 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-8-23 5:31:19 Using hybrid functional with alpha=0.25
+

+

+

+

+

+

+
+
+T00 ERR ... 2024-8-23 5:31:19 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-23 5:31:19 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-23 5:31:19 Calculating atom density for C
 

 

 

@@ -7533,7 +7559,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:22 Calculating atom density for H
+T00 ERR ... 2024-8-23 5:31:19 Calculating atom density for H
 

 
 

@@ -7542,10 +7568,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:22 STARTING SCF cycle
+T00 ERR ... 2024-8-23 5:31:19 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:22 Iteration 1 of 100
+T00 ERR ... 2024-8-23 5:31:19 Iteration 1 of 100
 

 
 

@@ -7554,11 +7580,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:22 Total Energy -40.145662034
-T00 ERR ... 2024-8-16 5:16:22 DIIs error 0.219656569436
-T00 ERR ... 2024-8-16 5:16:22 Delta Etot 0
+T00 ERR ... 2024-8-23 5:31:19 Total Energy -40.145662034
+T00 ERR ... 2024-8-23 5:31:19 DIIs error 0.219656569436
+T00 ERR ... 2024-8-23 5:31:19 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:22 Iteration 2 of 100
+T00 ERR ... 2024-8-23 5:31:19 Iteration 2 of 100
 

 
 

@@ -7567,11 +7593,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:22 Total Energy -40.1815804354
-T00 ERR ... 2024-8-16 5:16:22 DIIs error 0.128764126108
-T00 ERR ... 2024-8-16 5:16:22 Delta Etot -0.035918401391
+T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.1815804354
+T00 ERR ... 2024-8-23 5:31:20 DIIs error 0.128764126108
+T00 ERR ... 2024-8-23 5:31:20 Delta Etot -0.035918401391
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:22 Iteration 3 of 100
+T00 ERR ... 2024-8-23 5:31:20 Iteration 3 of 100
 

 
 

@@ -7580,11 +7606,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:22 Total Energy -40.1980546609
-T00 ERR ... 2024-8-16 5:16:22 DIIs error 0.0793380627148
-T00 ERR ... 2024-8-16 5:16:22 Delta Etot -0.0164742255418
+T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.1980546609
+T00 ERR ... 2024-8-23 5:31:20 DIIs error 0.0793380627148
+T00 ERR ... 2024-8-23 5:31:20 Delta Etot -0.0164742255419
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:22 Iteration 4 of 100
+T00 ERR ... 2024-8-23 5:31:20 Iteration 4 of 100
 

 
 

@@ -7593,11 +7619,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:22 Total Energy -40.2287153768
-T00 ERR ... 2024-8-16 5:16:22 DIIs error 0.0296186506909
-T00 ERR ... 2024-8-16 5:16:22 Delta Etot -0.0306607158465
+T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.2287153768
+T00 ERR ... 2024-8-23 5:31:20 DIIs error 0.0296186506909
+T00 ERR ... 2024-8-23 5:31:20 Delta Etot -0.0306607158465
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:22 Iteration 5 of 100
+T00 ERR ... 2024-8-23 5:31:20 Iteration 5 of 100
 

 
 

@@ -7606,11 +7632,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:23 Total Energy -40.2286074947
-T00 ERR ... 2024-8-16 5:16:23 DIIs error 0.0311986969051
-T00 ERR ... 2024-8-16 5:16:23 Delta Etot 0.000107882067432
+T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.2286074947
+T00 ERR ... 2024-8-23 5:31:20 DIIs error 0.0311986969051
+T00 ERR ... 2024-8-23 5:31:20 Delta Etot 0.000107882067432
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:23 Iteration 6 of 100
+T00 ERR ... 2024-8-23 5:31:20 Iteration 6 of 100
 

 
 

@@ -7619,11 +7645,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:23 Total Energy -40.2309588254
-T00 ERR ... 2024-8-16 5:16:23 DIIs error 0.00031894744455
-T00 ERR ... 2024-8-16 5:16:23 Delta Etot -0.00235133068777
+T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.2309588254
+T00 ERR ... 2024-8-23 5:31:20 DIIs error 0.000318947444416
+T00 ERR ... 2024-8-23 5:31:20 Delta Etot -0.00235133068771
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:23 Iteration 7 of 100
+T00 ERR ... 2024-8-23 5:31:20 Iteration 7 of 100
 

 
 

@@ -7632,11 +7658,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:23 Total Energy -40.2309590803
-T00 ERR ... 2024-8-16 5:16:23 DIIs error 2.043158947e-05
-T00 ERR ... 2024-8-16 5:16:23 Delta Etot -2.54895873297e-07
+T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.2309590803
+T00 ERR ... 2024-8-23 5:31:20 DIIs error 2.04315894637e-05
+T00 ERR ... 2024-8-23 5:31:20 Delta Etot -2.54895901719e-07
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:23 Iteration 8 of 100
+T00 ERR ... 2024-8-23 5:31:20 Iteration 8 of 100
 

 
 

@@ -7645,11 +7671,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:23 Total Energy -40.2309590805
-T00 ERR ... 2024-8-16 5:16:23 DIIs error 1.0820576989e-05
-T00 ERR ... 2024-8-16 5:16:23 Delta Etot -2.4311219704e-10
+T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.2309590805
+T00 ERR ... 2024-8-23 5:31:20 DIIs error 1.08205769965e-05
+T00 ERR ... 2024-8-23 5:31:20 Delta Etot -2.43090880758e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:23 Iteration 9 of 100
+T00 ERR ... 2024-8-23 5:31:20 Iteration 9 of 100
 

 
 

@@ -7658,11 +7684,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:23 Total Energy -40.2309590809
-T00 ERR ... 2024-8-16 5:16:23 DIIs error 3.4975992682e-06
-T00 ERR ... 2024-8-16 5:16:23 Delta Etot -3.88880039282e-10
+T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.2309590809
+T00 ERR ... 2024-8-23 5:31:20 DIIs error 3.49759925953e-06
+T00 ERR ... 2024-8-23 5:31:20 Delta Etot -3.88915566418e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:23 Iteration 10 of 100
+T00 ERR ... 2024-8-23 5:31:20 Iteration 10 of 100
 

 
 

@@ -7671,11 +7697,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:23 Total Energy -40.2309590809
-T00 ERR ... 2024-8-16 5:16:23 DIIs error 9.09315441677e-07
-T00 ERR ... 2024-8-16 5:16:23 Delta Etot -4.52473614132e-11
+T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.2309590809
+T00 ERR ... 2024-8-23 5:31:20 DIIs error 9.09315479286e-07
+T00 ERR ... 2024-8-23 5:31:20 Delta Etot -4.52118342764e-11
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:23 Iteration 11 of 100
+T00 ERR ... 2024-8-23 5:31:20 Iteration 11 of 100
 

 
 

@@ -7684,13 +7710,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:23 Total Energy -40.230959081
-T00 ERR ... 2024-8-16 5:16:23 DIIs error 1.36305692459e-09
-T00 ERR ... 2024-8-16 5:16:23 Delta Etot -2.99849034491e-12
-T00 ERR ... 2024-8-16 5:16:23 Total Energy has converged to -2.99849034e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36305692e-09
-T00 ERR ... 2024-8-16 5:16:23 Final Single Point Energy -40.230959081 Ha
-T00 ERR ... 2024-8-16 5:16:23 Final Local Exc contribution -5.18429663115 Ha
-T00 ERR ... 2024-8-16 5:16:23 Final Non Local Ex contribution -1.63926628975 Ha
+T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.230959081
+T00 ERR ... 2024-8-23 5:31:20 DIIs error 1.36307442834e-09
+T00 ERR ... 2024-8-23 5:31:20 Delta Etot -3.01980662698e-12
+T00 ERR ... 2024-8-23 5:31:20 Total Energy has converged to -3.01980663e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36307443e-09
+T00 ERR ... 2024-8-23 5:31:20 Final Single Point Energy -40.230959081 Ha
+T00 ERR ... 2024-8-23 5:31:20 Final Local Exc contribution -5.18429663115 Ha
+T00 ERR ... 2024-8-23 5:31:20 Final Non Local Ex contribution -1.63926628975 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479486478
@@ -7710,17 +7736,17 @@ 
QMMM calculations
+

+

+

+
+
+T00 ERR ... 2024-8-23 5:31:20 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -7759,10 +7793,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:23 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-8-16 5:16:23 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-8-16 5:16:23 Calculated Hartree exchange contribution
-T00 ERR ... 2024-8-16 5:16:23 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-8-23 5:31:20 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-8-23 5:31:20 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-8-23 5:31:20 Calculated Hartree exchange contribution
+T00 ERR ... 2024-8-23 5:31:20 Scissor shifting DFT energies by: 0 Hrt
 

 

 

@@ -7790,8 +7824,8 @@ 
QMMM calculations
+

+

+

+
+
 T00 ERR ... Next State is: s1
 

 

@@ -7918,14 +7960,14 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:24 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-8-16 5:16:24 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-8-16 5:16:24 CG: #iterations: 1, estimated error: 4.81073266964e-05
+T00 ERR ... 2024-8-23 5:31:21 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-8-23 5:31:21 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-8-23 5:31:21 CG: #iterations: 1, estimated error: 4.81073266921e-05
 T00 ERR ...   Total static energy [hrt]= 0.0009102654542
 T00 ERR ...   Total polar energy [hrt]= 0.0008138909845
 T00 ERR ...  Total energy [hrt]= 0.001724156439
-T00 ERR ... 2024-8-16 5:16:24 Evaluating staticregion 2
-T00 ERR ... 2024-8-16 5:16:24 Writing checkpoint to checkpoint_iter_9.hdf5
+T00 ERR ... 2024-8-23 5:31:21 Evaluating staticregion 2
+T00 ERR ... 2024-8-23 5:31:21 Writing checkpoint to checkpoint_iter_9.hdf5
 

 
 

@@ -7934,28 +7976,28 @@ 
QMMM calculations
 
 
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=3.124694246e-06 RMS Dmat=0.0001436156627 MaxDmat=0.0008267815801
-T00 ERR ... 2024-8-16 5:16:24 Region:polarregion 1 is converged deltaE=1.453495101e-06
-T00 ERR ... 2024-8-16 5:16:24 --Total Energy all regions -39.7206776
-T00 ERR ... 2024-8-16 5:16:24 --Inter Region SCF Iteration 10 of 50
-T00 ERR ... 2024-8-16 5:16:24 Evaluating qmregion 0
-T00 ERR ... 2024-8-16 5:16:24 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-8-16 5:16:24 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=3.124694288e-06 RMS Dmat=0.0001436156627 MaxDmat=0.0008267815801
+T00 ERR ... 2024-8-23 5:31:21 Region:polarregion 1 is converged deltaE=1.453495101e-06
+T00 ERR ... 2024-8-23 5:31:21 --Total Energy all regions -39.7206776
+T00 ERR ... 2024-8-23 5:31:21 --Inter Region SCF Iteration 10 of 50
+T00 ERR ... 2024-8-23 5:31:21 Evaluating qmregion 0
+T00 ERR ... 2024-8-23 5:31:21 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-8-23 5:31:21 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-8-16 5:16:24 Using 2 threads
-T00 ERR ... 2024-8-16 5:16:24 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-8-23 5:31:21 Using 2 threads
+T00 ERR ... 2024-8-23 5:31:21 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2024-8-16 5:16:24 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-8-16 5:16:24 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-8-16 5:16:24 Total number of electrons: 10
-T00 ERR ... 2024-8-16 5:16:24 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-8-16 5:16:24 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-8-16 5:16:24 Convergence Options:
+T00 ERR ... 2024-8-23 5:31:21 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-8-23 5:31:21 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-8-23 5:31:21 Total number of electrons: 10
+T00 ERR ... 2024-8-23 5:31:21 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-8-23 5:31:21 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-8-23 5:31:21 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -7965,10 +8007,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:24 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-16 5:16:24 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-8-16 5:16:24 Using hybrid functional with alpha=0.25
-

-

-

-

-

-

-
-
-T00 ERR ... 2024-8-16 5:16:24 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-8-16 5:16:24 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-16 5:16:24 Calculating atom density for C
+T00 ERR ... 2024-8-23 5:31:21 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-23 5:31:21 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-8-23 5:31:21 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-8-23 5:31:21 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-23 5:31:21 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-23 5:31:21 Calculating atom density for C
 

 

 

@@ -8051,7 +8085,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:24 Calculating atom density for H
+T00 ERR ... 2024-8-23 5:31:22 Calculating atom density for H
 

 
 

@@ -8060,10 +8094,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:25 STARTING SCF cycle
+T00 ERR ... 2024-8-23 5:31:22 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:25 Iteration 1 of 100
+T00 ERR ... 2024-8-23 5:31:22 Iteration 1 of 100
 

 
 

@@ -8072,11 +8106,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.1456604338
-T00 ERR ... 2024-8-16 5:16:25 DIIs error 0.219656568785
-T00 ERR ... 2024-8-16 5:16:25 Delta Etot 0
+T00 ERR ... 2024-8-23 5:31:22 Total Energy -40.1456604338
+T00 ERR ... 2024-8-23 5:31:22 DIIs error 0.219656568785
+T00 ERR ... 2024-8-23 5:31:22 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:25 Iteration 2 of 100
+T00 ERR ... 2024-8-23 5:31:22 Iteration 2 of 100
 

 
 

@@ -8085,11 +8119,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.1815788354
-T00 ERR ... 2024-8-16 5:16:25 DIIs error 0.128764126716
-T00 ERR ... 2024-8-16 5:16:25 Delta Etot -0.035918401647
+T00 ERR ... 2024-8-23 5:31:22 Total Energy -40.1815788354
+T00 ERR ... 2024-8-23 5:31:22 DIIs error 0.128764126716
+T00 ERR ... 2024-8-23 5:31:22 Delta Etot -0.035918401647
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:25 Iteration 3 of 100
+T00 ERR ... 2024-8-23 5:31:22 Iteration 3 of 100
 

 
 

@@ -8098,11 +8132,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.1980530614
-T00 ERR ... 2024-8-16 5:16:25 DIIs error 0.0793380631784
-T00 ERR ... 2024-8-16 5:16:25 Delta Etot -0.0164742259409
+T00 ERR ... 2024-8-23 5:31:22 Total Energy -40.1980530614
+T00 ERR ... 2024-8-23 5:31:22 DIIs error 0.0793380631784
+T00 ERR ... 2024-8-23 5:31:22 Delta Etot -0.016474225941
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:25 Iteration 4 of 100
+T00 ERR ... 2024-8-23 5:31:22 Iteration 4 of 100
 

 
 

@@ -8111,11 +8145,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.2287137776
-T00 ERR ... 2024-8-16 5:16:25 DIIs error 0.0296185989468
-T00 ERR ... 2024-8-16 5:16:25 Delta Etot -0.0306607162725
+T00 ERR ... 2024-8-23 5:31:22 Total Energy -40.2287137776
+T00 ERR ... 2024-8-23 5:31:22 DIIs error 0.0296185989468
+T00 ERR ... 2024-8-23 5:31:22 Delta Etot -0.0306607162725
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:25 Iteration 5 of 100
+T00 ERR ... 2024-8-23 5:31:22 Iteration 5 of 100
 

 
 

@@ -8124,11 +8158,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.2286058958
-T00 ERR ... 2024-8-16 5:16:25 DIIs error 0.0311986456688
-T00 ERR ... 2024-8-16 5:16:25 Delta Etot 0.000107881870235
+T00 ERR ... 2024-8-23 5:31:22 Total Energy -40.2286058958
+T00 ERR ... 2024-8-23 5:31:22 DIIs error 0.0311986456688
+T00 ERR ... 2024-8-23 5:31:22 Delta Etot 0.000107881870214
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:25 Iteration 6 of 100
+T00 ERR ... 2024-8-23 5:31:22 Iteration 6 of 100
 

 
 

@@ -8137,11 +8171,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.2309572264
-T00 ERR ... 2024-8-16 5:16:25 DIIs error 0.000318946537685
-T00 ERR ... 2024-8-16 5:16:25 Delta Etot -0.00235133061727
+T00 ERR ... 2024-8-23 5:31:22 Total Energy -40.2309572264
+T00 ERR ... 2024-8-23 5:31:22 DIIs error 0.000318946537712
+T00 ERR ... 2024-8-23 5:31:22 Delta Etot -0.00235133061724
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:25 Iteration 7 of 100
+T00 ERR ... 2024-8-23 5:31:22 Iteration 7 of 100
 

 
 

@@ -8150,11 +8184,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.2309574813
-T00 ERR ... 2024-8-16 5:16:25 DIIs error 2.04304566864e-05
-T00 ERR ... 2024-8-16 5:16:25 Delta Etot -2.54895077489e-07
+T00 ERR ... 2024-8-23 5:31:22 Total Energy -40.2309574813
+T00 ERR ... 2024-8-23 5:31:22 DIIs error 2.04304566812e-05
+T00 ERR ... 2024-8-23 5:31:22 Delta Etot -2.54895105911e-07
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:25 Iteration 8 of 100
+T00 ERR ... 2024-8-23 5:31:22 Iteration 8 of 100
 

 
 

@@ -8163,11 +8197,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.2309574815
-T00 ERR ... 2024-8-16 5:16:25 DIIs error 1.08204648222e-05
-T00 ERR ... 2024-8-16 5:16:25 Delta Etot -2.42991404775e-10
+T00 ERR ... 2024-8-23 5:31:22 Total Energy -40.2309574815
+T00 ERR ... 2024-8-23 5:31:22 DIIs error 1.08204648312e-05
+T00 ERR ... 2024-8-23 5:31:22 Delta Etot -2.42941666784e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:25 Iteration 9 of 100
+T00 ERR ... 2024-8-23 5:31:22 Iteration 9 of 100
 

 
 

@@ -8176,11 +8210,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.2309574819
-T00 ERR ... 2024-8-16 5:16:25 DIIs error 3.49909565171e-06
-T00 ERR ... 2024-8-16 5:16:25 Delta Etot -3.88929777273e-10
+T00 ERR ... 2024-8-23 5:31:23 Total Energy -40.2309574819
+T00 ERR ... 2024-8-23 5:31:23 DIIs error 3.49909568455e-06
+T00 ERR ... 2024-8-23 5:31:23 Delta Etot -3.88951093555e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:25 Iteration 10 of 100
+T00 ERR ... 2024-8-23 5:31:23 Iteration 10 of 100
 

 
 

@@ -8189,11 +8223,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.230957482
-T00 ERR ... 2024-8-16 5:16:25 DIIs error 9.09400778038e-07
-T00 ERR ... 2024-8-16 5:16:25 Delta Etot -4.528288855e-11
+T00 ERR ... 2024-8-23 5:31:23 Total Energy -40.230957482
+T00 ERR ... 2024-8-23 5:31:23 DIIs error 9.0940079009e-07
+T00 ERR ... 2024-8-23 5:31:23 Delta Etot -4.52189397038e-11
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:25 Iteration 11 of 100
+T00 ERR ... 2024-8-23 5:31:23 Iteration 11 of 100
 

 
 

@@ -8202,13 +8236,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.230957482
-T00 ERR ... 2024-8-16 5:16:25 DIIs error 1.36293865193e-09
-T00 ERR ... 2024-8-16 5:16:25 Delta Etot -3.06954461848e-12
-T00 ERR ... 2024-8-16 5:16:25 Total Energy has converged to -3.06954462e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36293865e-09
-T00 ERR ... 2024-8-16 5:16:25 Final Single Point Energy -40.230957482 Ha
-T00 ERR ... 2024-8-16 5:16:25 Final Local Exc contribution -5.18429662622 Ha
-T00 ERR ... 2024-8-16 5:16:25 Final Non Local Ex contribution -1.63926628795 Ha
+T00 ERR ... 2024-8-23 5:31:23 Total Energy -40.230957482
+T00 ERR ... 2024-8-23 5:31:23 DIIs error 1.36293586366e-09
+T00 ERR ... 2024-8-23 5:31:23 Delta Etot -3.09796632791e-12
+T00 ERR ... 2024-8-23 5:31:23 Total Energy has converged to -3.09796633e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36293586e-09
+T00 ERR ... 2024-8-23 5:31:23 Final Single Point Energy -40.230957482 Ha
+T00 ERR ... 2024-8-23 5:31:23 Final Local Exc contribution -5.18429662622 Ha
+T00 ERR ... 2024-8-23 5:31:23 Final Non Local Ex contribution -1.63926628795 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479484809
@@ -8228,25 +8262,17 @@ 
QMMM calculations
-

-

-

-
-
-T00 ERR ... 2024-8-16 5:16:25 DFT calculation took 1.823802391 seconds.
-T00 ERR ... 2024-8-16 5:16:25 RPA level range [0:16]
-T00 ERR ... 2024-8-16 5:16:25 GW  level range [0:16]
-T00 ERR ... 2024-8-16 5:16:25 BSE level range occ[0:4]  virt[5:16]
+T00 ERR ... 2024-8-23 5:31:23 DFT calculation took 1.817987915 seconds.
+T00 ERR ... 2024-8-23 5:31:23 RPA level range [0:16]
+T00 ERR ... 2024-8-23 5:31:23 GW  level range [0:16]
+T00 ERR ... 2024-8-23 5:31:23 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2024-8-16 5:16:25 BSE Hamiltonian has size 120x120
+T00 ERR ... 2024-8-23 5:31:23 BSE Hamiltonian has size 120x120
 T00 ERR ...  BSE without Hqp offdiagonal elements
 T00 ERR ...  Running GW as: G0W0
 T00 ERR ...  qp_sc_limit [Hartree]: 1e-05
@@ -8261,22 +8287,30 @@ 
QMMM calculations
+

+

+

+
+
+T00 ERR ... 2024-8-23 5:31:23 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -8285,10 +8319,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:26 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-8-16 5:16:26 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-8-16 5:16:26 Calculated Hartree exchange contribution
-T00 ERR ... 2024-8-16 5:16:26 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-8-23 5:31:23 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-8-23 5:31:23 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-8-23 5:31:23 Calculated Hartree exchange contribution
+T00 ERR ... 2024-8-23 5:31:23 Scissor shifting DFT energies by: 0 Hrt
 

 

 

@@ -8316,8 +8350,8 @@ 
QMMM calculations
+

+

+

+
+
 T00 ERR ... Next State is: s1
 

 

@@ -8444,14 +8486,14 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:26 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-8-16 5:16:26 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-8-16 5:16:26 CG: #iterations: 1, estimated error: 2.3510193397e-05
+T00 ERR ... 2024-8-23 5:31:23 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-8-23 5:31:23 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-8-23 5:31:23 CG: #iterations: 1, estimated error: 2.35101934207e-05
 T00 ERR ...   Total static energy [hrt]= 0.0009102654542
 T00 ERR ...   Total polar energy [hrt]= 0.0008146013497
 T00 ERR ...  Total energy [hrt]= 0.001724866804
-T00 ERR ... 2024-8-16 5:16:26 Evaluating staticregion 2
-T00 ERR ... 2024-8-16 5:16:26 Writing checkpoint to checkpoint_iter_10.hdf5
+T00 ERR ... 2024-8-23 5:31:23 Evaluating staticregion 2
+T00 ERR ... 2024-8-23 5:31:23 Writing checkpoint to checkpoint_iter_10.hdf5
 

 

 

@@ -8460,36 +8502,28 @@ 
QMMM calculations
 
 
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.355845261e-07 RMS Dmat=6.754438189e-05 MaxDmat=0.000388275171
-T00 ERR ... 2024-8-16 5:16:26 Region:polarregion 1 is converged deltaE=7.10365135e-07
-T00 ERR ... 2024-8-16 5:16:26 --Total Energy all regions -39.72067635
-T00 ERR ... 2024-8-16 5:16:26 --Inter Region SCF Iteration 11 of 50
-T00 ERR ... 2024-8-16 5:16:26 Evaluating qmregion 0
-T00 ERR ... 2024-8-16 5:16:26 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-8-16 5:16:26 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.355845261e-07 RMS Dmat=6.754438197e-05 MaxDmat=0.0003882751716
+T00 ERR ... 2024-8-23 5:31:23 Region:polarregion 1 is converged deltaE=7.103651356e-07
+T00 ERR ... 2024-8-23 5:31:23 --Total Energy all regions -39.72067635
+T00 ERR ... 2024-8-23 5:31:23 --Inter Region SCF Iteration 11 of 50
+T00 ERR ... 2024-8-23 5:31:23 Evaluating qmregion 0
+T00 ERR ... 2024-8-23 5:31:23 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-8-23 5:31:23 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-8-16 5:16:26 Using 2 threads
-T00 ERR ... 2024-8-16 5:16:26 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-8-23 5:31:23 Using 2 threads
+T00 ERR ... 2024-8-23 5:31:23 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2024-8-16 5:16:26 Loaded DFT Basis Set 3-21G with 17 functions
-

-
-

-

-

-

-
-
-T00 ERR ... 2024-8-16 5:16:26 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-8-16 5:16:26 Total number of electrons: 10
-T00 ERR ... 2024-8-16 5:16:26 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-8-16 5:16:26 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-8-16 5:16:26 Convergence Options:
+T00 ERR ... 2024-8-23 5:31:23 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-8-23 5:31:23 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-8-23 5:31:23 Total number of electrons: 10
+T00 ERR ... 2024-8-23 5:31:23 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-8-23 5:31:23 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-8-23 5:31:23 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -8499,10 +8533,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:26 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-16 5:16:26 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-8-16 5:16:26 Using hybrid functional with alpha=0.25
-

-

-

-

-

-

-
-
-T00 ERR ... 2024-8-16 5:16:26 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-8-16 5:16:26 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-16 5:16:26 Calculating atom density for C
+T00 ERR ... 2024-8-23 5:31:23 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-23 5:31:23 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-8-23 5:31:23 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-8-23 5:31:23 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-23 5:31:23 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-23 5:31:23 Calculating atom density for C
 

 

 

@@ -8585,7 +8611,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:27 Calculating atom density for H
+T00 ERR ... 2024-8-23 5:31:24 Calculating atom density for H
 

 

 

@@ -8594,10 +8620,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:27 STARTING SCF cycle
+T00 ERR ... 2024-8-23 5:31:24 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:27 Iteration 1 of 100
+T00 ERR ... 2024-8-23 5:31:24 Iteration 1 of 100
 

 
 

@@ -8606,11 +8632,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:27 Total Energy -40.1456588366
-T00 ERR ... 2024-8-16 5:16:27 DIIs error 0.219656567759
-T00 ERR ... 2024-8-16 5:16:27 Delta Etot 0
+T00 ERR ... 2024-8-23 5:31:24 Total Energy -40.1456588366
+T00 ERR ... 2024-8-23 5:31:24 DIIs error 0.219656567759
+T00 ERR ... 2024-8-23 5:31:24 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:27 Iteration 2 of 100
+T00 ERR ... 2024-8-23 5:31:24 Iteration 2 of 100
 

 
 

@@ -8619,11 +8645,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:27 Total Energy -40.1815772378
-T00 ERR ... 2024-8-16 5:16:27 DIIs error 0.1287641267
-T00 ERR ... 2024-8-16 5:16:27 Delta Etot -0.0359184011559
+T00 ERR ... 2024-8-23 5:31:24 Total Energy -40.1815772378
+T00 ERR ... 2024-8-23 5:31:24 DIIs error 0.1287641267
+T00 ERR ... 2024-8-23 5:31:24 Delta Etot -0.0359184011559
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:27 Iteration 3 of 100
+T00 ERR ... 2024-8-23 5:31:24 Iteration 3 of 100
 

 
 

@@ -8632,11 +8658,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:27 Total Energy -40.1980514636
-T00 ERR ... 2024-8-16 5:16:27 DIIs error 0.0793380633235
-T00 ERR ... 2024-8-16 5:16:27 Delta Etot -0.0164742258369
+T00 ERR ... 2024-8-23 5:31:24 Total Energy -40.1980514636
+T00 ERR ... 2024-8-23 5:31:24 DIIs error 0.0793380633235
+T00 ERR ... 2024-8-23 5:31:24 Delta Etot -0.0164742258369
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:27 Iteration 4 of 100
+T00 ERR ... 2024-8-23 5:31:24 Iteration 4 of 100
 

 
 

@@ -8645,11 +8671,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:27 Total Energy -40.2287121796
-T00 ERR ... 2024-8-16 5:16:27 DIIs error 0.0296185737691
-T00 ERR ... 2024-8-16 5:16:27 Delta Etot -0.0306607159856
+T00 ERR ... 2024-8-23 5:31:25 Total Energy -40.2287121796
+T00 ERR ... 2024-8-23 5:31:25 DIIs error 0.0296185737691
+T00 ERR ... 2024-8-23 5:31:25 Delta Etot -0.0306607159857
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:27 Iteration 5 of 100
+T00 ERR ... 2024-8-23 5:31:25 Iteration 5 of 100
 

 
 

@@ -8658,11 +8684,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:27 Total Energy -40.2286042978
-T00 ERR ... 2024-8-16 5:16:27 DIIs error 0.0311986208618
-T00 ERR ... 2024-8-16 5:16:27 Delta Etot 0.000107881798904
+T00 ERR ... 2024-8-23 5:31:25 Total Energy -40.2286042978
+T00 ERR ... 2024-8-23 5:31:25 DIIs error 0.0311986208618
+T00 ERR ... 2024-8-23 5:31:25 Delta Etot 0.00010788179889
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:27 Iteration 6 of 100
+T00 ERR ... 2024-8-23 5:31:25 Iteration 6 of 100
 

 
 

@@ -8671,11 +8697,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:27 Total Energy -40.2309556284
-T00 ERR ... 2024-8-16 5:16:27 DIIs error 0.000318946182071
-T00 ERR ... 2024-8-16 5:16:27 Delta Etot -0.00235133055176
+T00 ERR ... 2024-8-23 5:31:25 Total Energy -40.2309556284
+T00 ERR ... 2024-8-23 5:31:25 DIIs error 0.00031894618211
+T00 ERR ... 2024-8-23 5:31:25 Delta Etot -0.00235133055175
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:27 Iteration 7 of 100
+T00 ERR ... 2024-8-23 5:31:25 Iteration 7 of 100
 

 
 

@@ -8684,11 +8710,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:28 Total Energy -40.2309558832
-T00 ERR ... 2024-8-16 5:16:28 DIIs error 2.04299058522e-05
-T00 ERR ... 2024-8-16 5:16:28 Delta Etot -2.5489475064e-07
+T00 ERR ... 2024-8-23 5:31:25 Total Energy -40.2309558832
+T00 ERR ... 2024-8-23 5:31:25 DIIs error 2.0429905848e-05
+T00 ERR ... 2024-8-23 5:31:25 Delta Etot -2.54894764851e-07
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:28 Iteration 8 of 100
+T00 ERR ... 2024-8-23 5:31:25 Iteration 8 of 100
 

 
 

@@ -8697,11 +8723,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:28 Total Energy -40.2309558835
-T00 ERR ... 2024-8-16 5:16:28 DIIs error 1.08204104567e-05
-T00 ERR ... 2024-8-16 5:16:28 Delta Etot -2.42955877638e-10
+T00 ERR ... 2024-8-23 5:31:25 Total Energy -40.2309558835
+T00 ERR ... 2024-8-23 5:31:25 DIIs error 1.08204104251e-05
+T00 ERR ... 2024-8-23 5:31:25 Delta Etot -2.42955877638e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:28 Iteration 9 of 100
+T00 ERR ... 2024-8-23 5:31:25 Iteration 9 of 100
 

 
 

@@ -8710,11 +8736,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:28 Total Energy -40.2309558839
-T00 ERR ... 2024-8-16 5:16:28 DIIs error 3.49982300311e-06
-T00 ERR ... 2024-8-16 5:16:28 Delta Etot -3.88880039282e-10
+T00 ERR ... 2024-8-23 5:31:25 Total Energy -40.2309558839
+T00 ERR ... 2024-8-23 5:31:25 DIIs error 3.49982294752e-06
+T00 ERR ... 2024-8-23 5:31:25 Delta Etot -3.88844512145e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:28 Iteration 10 of 100
+T00 ERR ... 2024-8-23 5:31:25 Iteration 10 of 100
 

 
 

@@ -8723,11 +8749,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:28 Total Energy -40.2309558839
-T00 ERR ... 2024-8-16 5:16:28 DIIs error 9.09442028394e-07
-T00 ERR ... 2024-8-16 5:16:28 Delta Etot -4.53397319689e-11
+T00 ERR ... 2024-8-23 5:31:25 Total Energy -40.2309558839
+T00 ERR ... 2024-8-23 5:31:25 DIIs error 9.09442044534e-07
+T00 ERR ... 2024-8-23 5:31:25 Delta Etot -4.53681536783e-11
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:28 Iteration 11 of 100
+T00 ERR ... 2024-8-23 5:31:25 Iteration 11 of 100
 

 
 

@@ -8736,13 +8762,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:28 Total Energy -40.2309558839
-T00 ERR ... 2024-8-16 5:16:28 DIIs error 1.36280447024e-09
-T00 ERR ... 2024-8-16 5:16:28 Delta Etot -2.93454149869e-12
-T00 ERR ... 2024-8-16 5:16:28 Total Energy has converged to -2.9345415e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36280447e-09
-T00 ERR ... 2024-8-16 5:16:28 Final Single Point Energy -40.2309558839 Ha
-T00 ERR ... 2024-8-16 5:16:28 Final Local Exc contribution -5.18429662278 Ha
-T00 ERR ... 2024-8-16 5:16:28 Final Non Local Ex contribution -1.6392662868 Ha
+T00 ERR ... 2024-8-23 5:31:25 Total Energy -40.2309558839
+T00 ERR ... 2024-8-23 5:31:25 DIIs error 1.36281832684e-09
+T00 ERR ... 2024-8-23 5:31:25 Delta Etot -2.95585778076e-12
+T00 ERR ... 2024-8-23 5:31:25 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36281833e-09
+T00 ERR ... 2024-8-23 5:31:25 Final Single Point Energy -40.2309558839 Ha
+T00 ERR ... 2024-8-23 5:31:25 Final Local Exc contribution -5.18429662278 Ha
+T00 ERR ... 2024-8-23 5:31:25 Final Non Local Ex contribution -1.6392662868 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479483211
@@ -8762,17 +8788,17 @@ 
QMMM calculations
+

+

+

+
+
+T00 ERR ... 2024-8-23 5:31:25 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -8804,13 +8845,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:28 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2024-8-16 5:16:28 Filled DFT Basis of size 17
-T00 ERR ... 2024-8-16 5:16:28 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2024-8-16 5:16:28 Filled Auxbasis of size 104
-T00 ERR ... 2024-8-16 5:16:28 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-8-16 5:16:28 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-8-16 5:16:28 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-23 5:31:25 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-8-23 5:31:25 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-8-23 5:31:25 Calculated Hartree exchange contribution
+T00 ERR ... 2024-8-23 5:31:25 Scissor shifting DFT energies by: 0 Hrt
 

 

 

@@ -8819,10 +8857,6 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:28 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-8-16 5:16:28 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-8-16 5:16:28 Calculated Hartree exchange contribution
-T00 ERR ... 2024-8-16 5:16:28 Scissor shifting DFT energies by: 0 Hrt
 T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
 T00 ERR ...    DeltaHLGap = +0.215514 Hartree
 T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
@@ -8842,8 +8876,8 @@ 
QMMM calculations
-

-

-

-
-
-T00 ERR ... 2024-8-16 5:16:28 Setup Full triplet hamiltonian
-T00 ERR ... 2024-8-16 5:16:28 Davidson Solver using 2 threads.
-T00 ERR ... 2024-8-16 5:16:28 Tolerance : 0.0001
-T00 ERR ... 2024-8-16 5:16:28 DPR Correction
-T00 ERR ... 2024-8-16 5:16:28 Matrix size : 120x120
-T00 ERR ... 2024-8-16 5:16:28 iter      Search Space    Norm
-T00 ERR ... 2024-8-16 5:16:28    0           20          1.28e-01         0.00% converged
-T00 ERR ... 2024-8-16 5:16:28    1           35          1.41e-02         0.00% converged
-T00 ERR ... 2024-8-16 5:16:28    2           50          8.59e-04        10.00% converged
-T00 ERR ... 2024-8-16 5:16:28    3           62          2.81e-05        100.00% converged
-T00 ERR ... 2024-8-16 5:16:28 Davidson converged after 3 iterations.
-T00 ERR ... 2024-8-16 5:16:28-----------------------------------
-T00 ERR ... 2024-8-16 5:16:28- Davidson ran for 0.009905829secs.
-T00 ERR ... 2024-8-16 5:16:28-----------------------------------
-T00 ERR ... 2024-8-16 5:16:28 Solved BSE for triplets
+T00 ERR ... 2024-8-23 5:31:25 Diagonalized QP Hamiltonian
+T00 ERR ... 2024-8-23 5:31:25 GW calculation took 0.138119625 seconds.
+T00 ERR ... 2024-8-23 5:31:25 Setup Full triplet hamiltonian
+T00 ERR ... 2024-8-23 5:31:25 Davidson Solver using 2 threads.
+T00 ERR ... 2024-8-23 5:31:25 Tolerance : 0.0001
+T00 ERR ... 2024-8-23 5:31:25 DPR Correction
+T00 ERR ... 2024-8-23 5:31:25 Matrix size : 120x120
+T00 ERR ... 2024-8-23 5:31:25 iter      Search Space    Norm
+T00 ERR ... 2024-8-23 5:31:25    0           20          1.28e-01         0.00% converged
+T00 ERR ... 2024-8-23 5:31:25    1           35          1.41e-02         0.00% converged
+T00 ERR ... 2024-8-23 5:31:25    2           50          8.59e-04        10.00% converged
+T00 ERR ... 2024-8-23 5:31:25    3           62          2.81e-05        100.00% converged
+T00 ERR ... 2024-8-23 5:31:25 Davidson converged after 3 iterations.
+T00 ERR ... 2024-8-23 5:31:25-----------------------------------
+T00 ERR ... 2024-8-23 5:31:25- Davidson ran for 0.007315383secs.
+T00 ERR ... 2024-8-23 5:31:25-----------------------------------
+T00 ERR ... 2024-8-23 5:31:25 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
 T00 ERR ...   T =    1 Omega = +11.590344971898 eV  lamdba = +106.99 nm <FT> = +22.7897 <K_d> = -11.1994
 T00 ERR ...
 T00 ERR ...   T =    2 Omega = +11.768470634381 eV  lamdba = +105.37 nm <FT> = +22.9508 <K_d> = -11.1824
 T00 ERR ...
-T00 ERR ...   T =    3 Omega = +11.827182819547 eV  lamdba = +104.84 nm <FT> = +22.4838 <K_d> = -10.6567
+T00 ERR ...   T =    3 Omega = +11.827182819546 eV  lamdba = +104.84 nm <FT> = +22.4838 <K_d> = -10.6567
 T00 ERR ...
 T00 ERR ...   T =    4 Omega = +11.875166718334 eV  lamdba = +104.42 nm <FT> = +22.4496 <K_d> = -10.5744
 T00 ERR ...
-T00 ERR ...   T =    5 Omega = +13.656575507219 eV  lamdba = +90.80 nm <FT> = +22.2469 <K_d> = -8.5903
+T00 ERR ...   T =    5 Omega = +13.656575507218 eV  lamdba = +90.80 nm <FT> = +22.2469 <K_d> = -8.5903
 T00 ERR ...
 T00 ERR ...   T =    6 Omega = +13.750177897104 eV  lamdba = +90.18 nm <FT> = +22.2952 <K_d> = -8.5451
 T00 ERR ...
@@ -8905,70 +8931,78 @@ 
QMMM calculations
+

+

+

+
+
+T00 ERR ... 2024-8-23 5:31:25    3           61          3.38e-05        100.00% converged
+T00 ERR ... 2024-8-23 5:31:25 Davidson converged after 3 iterations.
+T00 ERR ... 2024-8-23 5:31:25-----------------------------------
+T00 ERR ... 2024-8-23 5:31:25- Davidson ran for 0.008290944secs.
+T00 ERR ... 2024-8-23 5:31:25-----------------------------------
+T00 ERR ... 2024-8-23 5:31:25 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.838506640191 eV  lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5303 dy = -0.4087 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4087 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911
 T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%
 T00 ERR ...
 T00 ERR ...   S =    2 Omega = +13.899873480357 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1892 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6512 f = +0.2218
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1892 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6512 f = +0.2218
 T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%
 T00 ERR ...
-T00 ERR ...   S =    3 Omega = +13.966246528094 eV  lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1861 <K_d> = -8.5771
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3192 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085
+T00 ERR ...   S =    3 Omega = +13.966246528093 eV  lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1861 <K_d> = -8.5771
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3192 dz = +0.6421 |d|^2 = +0.9016 f = +0.3085
 T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%
 T00 ERR ...
 T00 ERR ...   S =    4 Omega = +14.551119373005 eV  lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0703 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128
 T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%
 T00 ERR ...
 T00 ERR ...   S =    5 Omega = +14.601149540691 eV  lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3233 <K_d> = -8.5043
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0459 dy = -0.1296 dz = -0.2162 |d|^2 = +0.0657 f = +0.0235
 T00 ERR ...            HOMO-1   -> LUMO+1    : 60.6%
 T00 ERR ...
-T00 ERR ...   S =    6 Omega = +14.637535725429 eV  lamdba = +84.71 nm <FT> = +22.8482 <K_x> = +0.2777 <K_d> = -8.4883
+T00 ERR ...   S =    6 Omega = +14.637535725428 eV  lamdba = +84.71 nm <FT> = +22.8482 <K_x> = +0.2777 <K_d> = -8.4883
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1207 dy = +0.0281 dz = -0.0820 |d|^2 = +0.0221 f = +0.0079
 T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%
 T00 ERR ...
 T00 ERR ...   S =    7 Omega = +14.990795226242 eV  lamdba = +82.72 nm <FT> = +22.8544 <K_x> = +0.7066 <K_d> = -8.5701
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052
 T00 ERR ...
 T00 ERR ...   S =    8 Omega = +15.014806800724 eV  lamdba = +82.59 nm <FT> = +22.9069 <K_x> = +0.6670 <K_d> = -8.5590
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0177 dy = +0.0439 dz = -0.0303 |d|^2 = +0.0032 f = +0.0012
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0177 dy = -0.0439 dz = +0.0303 |d|^2 = +0.0032 f = +0.0012
 T00 ERR ...            HOMO-2   -> LUMO+3    : 70.5%
 T00 ERR ...
 T00 ERR ...   S =    9 Omega = +15.998973119254 eV  lamdba = +77.50 nm <FT> = +23.1683 <K_x> = +2.1885 <K_d> = -9.3577
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8939 dy = -0.8746 dz = +0.5877 |d|^2 = +1.9093 f = +0.7484
 T00 ERR ...            HOMO-2   -> LUMO+1    : 60.5%
 T00 ERR ...
-T00 ERR ...   S =   10 Omega = +16.031817507850 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4731
+T00 ERR ...   S =   10 Omega = +16.031817507849 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4731
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4415 dy = +1.0821 dz = +0.8252 |d|^2 = +2.0467 f = +0.8039
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:28 BSE calculation took 0.020687683 seconds.
-T00 ERR ... 2024-8-16 5:16:28 GWBSE calculation finished
+T00 ERR ... 2024-8-23 5:31:25 BSE calculation took 0.018297107 seconds.
+T00 ERR ... 2024-8-23 5:31:25 GWBSE calculation finished
 T00 ERR ... Next State is: s1
-T00 ERR ... 2024-8-16 5:16:28 Evaluating polarregion 1
-T00 ERR ... 2024-8-16 5:16:28 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2024-8-23 5:31:25 Evaluating polarregion 1
+T00 ERR ... 2024-8-23 5:31:25 Evaluating interaction between polarregion 1 and qmregion 0
 T00 ERR ... Next State is: s1
 

 

@@ -8978,8 +9012,9 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:28 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-8-16 5:16:28 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-8-23 5:31:26 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-8-23 5:31:26 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-8-23 5:31:26 CG: #iterations: 1, estimated error: 1.15274917819e-05
 

 

 

@@ -8988,12 +9023,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:28 CG: #iterations: 1, estimated error: 1.15274917776e-05
 T00 ERR ...   Total static energy [hrt]= 0.0009102654542
 T00 ERR ...   Total polar energy [hrt]= 0.0008149399292
 T00 ERR ...  Total energy [hrt]= 0.001725205383
-T00 ERR ... 2024-8-16 5:16:28 Evaluating staticregion 2
-T00 ERR ... 2024-8-16 5:16:28 Writing checkpoint to checkpoint_iter_11.hdf5
+T00 ERR ... 2024-8-23 5:31:26 Evaluating staticregion 2
+T00 ERR ... 2024-8-23 5:31:26 Writing checkpoint to checkpoint_iter_11.hdf5
 

 

 

@@ -9002,36 +9036,28 @@ 
QMMM calculations
 
 
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.075990653e-06 RMS Dmat=3.268857258e-05 MaxDmat=0.0001881162368
-T00 ERR ... 2024-8-16 5:16:28 Region:polarregion 1 is converged deltaE=3.38579557e-07
-T00 ERR ... 2024-8-16 5:16:28 --Total Energy all regions -39.72067494
-T00 ERR ... 2024-8-16 5:16:28 --Inter Region SCF Iteration 12 of 50
-T00 ERR ... 2024-8-16 5:16:28 Evaluating qmregion 0
-T00 ERR ... 2024-8-16 5:16:28 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-8-16 5:16:28 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.075990603e-06 RMS Dmat=3.268857262e-05 MaxDmat=0.000188116237
+T00 ERR ... 2024-8-23 5:31:26 Region:polarregion 1 is converged deltaE=3.385795575e-07
+T00 ERR ... 2024-8-23 5:31:26 --Total Energy all regions -39.72067494
+T00 ERR ... 2024-8-23 5:31:26 --Inter Region SCF Iteration 12 of 50
+T00 ERR ... 2024-8-23 5:31:26 Evaluating qmregion 0
+T00 ERR ... 2024-8-23 5:31:26 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-8-23 5:31:26 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-8-16 5:16:28 Using 2 threads
-T00 ERR ... 2024-8-16 5:16:28 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-8-23 5:31:26 Using 2 threads
+T00 ERR ... 2024-8-23 5:31:26 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2024-8-16 5:16:28 Loaded DFT Basis Set 3-21G with 17 functions
-

-
-

-

-

-

-
-
-T00 ERR ... 2024-8-16 5:16:28 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-8-16 5:16:28 Total number of electrons: 10
-T00 ERR ... 2024-8-16 5:16:28 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-8-16 5:16:28 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-8-16 5:16:28 Convergence Options:
+T00 ERR ... 2024-8-23 5:31:26 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-8-23 5:31:26 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-8-23 5:31:26 Total number of electrons: 10
+T00 ERR ... 2024-8-23 5:31:26 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-8-23 5:31:26 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-8-23 5:31:26 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -9041,10 +9067,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:29 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-16 5:16:29 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-8-16 5:16:29 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-8-16 5:16:29 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-

-

-

-

-

-

-
-
-T00 ERR ... 2024-8-16 5:16:29 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-16 5:16:29 Calculating atom density for C
+T00 ERR ... 2024-8-23 5:31:26 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-23 5:31:26 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-8-23 5:31:26 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-8-23 5:31:26 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-23 5:31:26 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-23 5:31:26 Calculating atom density for C
 

 

 

@@ -9127,7 +9145,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:29 Calculating atom density for H
+T00 ERR ... 2024-8-23 5:31:27 Calculating atom density for H
 

 

 

@@ -9136,10 +9154,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:29 STARTING SCF cycle
+T00 ERR ... 2024-8-23 5:31:27 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:29 Iteration 1 of 100
+T00 ERR ... 2024-8-23 5:31:27 Iteration 1 of 100
 

 
 

@@ -9148,11 +9166,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.1456579855
-T00 ERR ... 2024-8-16 5:16:30 DIIs error 0.219656567285
-T00 ERR ... 2024-8-16 5:16:30 Delta Etot 0
+T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.1456579855
+T00 ERR ... 2024-8-23 5:31:27 DIIs error 0.219656567285
+T00 ERR ... 2024-8-23 5:31:27 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:30 Iteration 2 of 100
+T00 ERR ... 2024-8-23 5:31:27 Iteration 2 of 100
 

 
 

@@ -9161,11 +9179,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.1815763865
-T00 ERR ... 2024-8-16 5:16:30 DIIs error 0.128764126699
-T00 ERR ... 2024-8-16 5:16:30 Delta Etot -0.0359184009341
+T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.1815763865
+T00 ERR ... 2024-8-23 5:31:27 DIIs error 0.128764126699
+T00 ERR ... 2024-8-23 5:31:27 Delta Etot -0.0359184009341
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:30 Iteration 3 of 100
+T00 ERR ... 2024-8-23 5:31:27 Iteration 3 of 100
 

 
 

@@ -9174,11 +9192,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.1980506123
-T00 ERR ... 2024-8-16 5:16:30 DIIs error 0.0793380633948
-T00 ERR ... 2024-8-16 5:16:30 Delta Etot -0.0164742257932
+T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.1980506123
+T00 ERR ... 2024-8-23 5:31:27 DIIs error 0.0793380633948
+T00 ERR ... 2024-8-23 5:31:27 Delta Etot -0.0164742257932
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:30 Iteration 4 of 100
+T00 ERR ... 2024-8-23 5:31:27 Iteration 4 of 100
 

 
 

@@ -9187,11 +9205,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.2287113281
-T00 ERR ... 2024-8-16 5:16:30 DIIs error 0.02961856188
-T00 ERR ... 2024-8-16 5:16:30 Delta Etot -0.0306607158591
+T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.2287113281
+T00 ERR ... 2024-8-23 5:31:27 DIIs error 0.02961856188
+T00 ERR ... 2024-8-23 5:31:27 Delta Etot -0.0306607158591
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:30 Iteration 5 of 100
+T00 ERR ... 2024-8-23 5:31:27 Iteration 5 of 100
 

 
 

@@ -9200,11 +9218,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.2286034464
-T00 ERR ... 2024-8-16 5:16:30 DIIs error 0.0311986091432
-T00 ERR ... 2024-8-16 5:16:30 Delta Etot 0.000107881764478
+T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.2286034464
+T00 ERR ... 2024-8-23 5:31:27 DIIs error 0.0311986091432
+T00 ERR ... 2024-8-23 5:31:27 Delta Etot 0.000107881764478
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:30 Iteration 6 of 100
+T00 ERR ... 2024-8-23 5:31:27 Iteration 6 of 100
 

 
 

@@ -9213,11 +9231,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.2309547769
-T00 ERR ... 2024-8-16 5:16:30 DIIs error 0.000318946011575
-T00 ERR ... 2024-8-16 5:16:30 Delta Etot -0.00235133052112
+T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.2309547769
+T00 ERR ... 2024-8-23 5:31:27 DIIs error 0.000318946011534
+T00 ERR ... 2024-8-23 5:31:27 Delta Etot -0.00235133052114
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:30 Iteration 7 of 100
+T00 ERR ... 2024-8-23 5:31:27 Iteration 7 of 100
 

 
 

@@ -9226,11 +9244,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.2309550318
-T00 ERR ... 2024-8-16 5:16:30 DIIs error 2.0429643801e-05
-T00 ERR ... 2024-8-16 5:16:30 Delta Etot -2.54894565899e-07
+T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.2309550318
+T00 ERR ... 2024-8-23 5:31:27 DIIs error 2.04296438125e-05
+T00 ERR ... 2024-8-23 5:31:27 Delta Etot -2.54894544582e-07
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:30 Iteration 8 of 100
+T00 ERR ... 2024-8-23 5:31:27 Iteration 8 of 100
 

 
 

@@ -9239,11 +9257,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.230955032
-T00 ERR ... 2024-8-16 5:16:30 DIIs error 1.08203845908e-05
-T00 ERR ... 2024-8-16 5:16:30 Delta Etot -2.43041142767e-10
+T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.230955032
+T00 ERR ... 2024-8-23 5:31:27 DIIs error 1.08203845805e-05
+T00 ERR ... 2024-8-23 5:31:27 Delta Etot -2.43076669904e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:30 Iteration 9 of 100
+T00 ERR ... 2024-8-23 5:31:27 Iteration 9 of 100
 

 
 

@@ -9252,11 +9270,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.2309550324
-T00 ERR ... 2024-8-16 5:16:30 DIIs error 3.50016891185e-06
-T00 ERR ... 2024-8-16 5:16:30 Delta Etot -3.88865828427e-10
+T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.2309550324
+T00 ERR ... 2024-8-23 5:31:27 DIIs error 3.50016888996e-06
+T00 ERR ... 2024-8-23 5:31:27 Delta Etot -3.88823195863e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:30 Iteration 10 of 100
+T00 ERR ... 2024-8-23 5:31:27 Iteration 10 of 100
 

 
 

@@ -9265,11 +9283,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.2309550325
-T00 ERR ... 2024-8-16 5:16:30 DIIs error 9.09461754644e-07
-T00 ERR ... 2024-8-16 5:16:30 Delta Etot -4.52899939773e-11
+T00 ERR ... 2024-8-23 5:31:28 Total Energy -40.2309550325
+T00 ERR ... 2024-8-23 5:31:28 DIIs error 9.09461749384e-07
+T00 ERR ... 2024-8-23 5:31:28 Delta Etot -4.53610482509e-11
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:30 Iteration 11 of 100
+T00 ERR ... 2024-8-23 5:31:28 Iteration 11 of 100
 

 
 

@@ -9278,13 +9296,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.2309550325
-T00 ERR ... 2024-8-16 5:16:30 DIIs error 1.36284417068e-09
-T00 ERR ... 2024-8-16 5:16:30 Delta Etot -2.98427949019e-12
-T00 ERR ... 2024-8-16 5:16:30 Total Energy has converged to -2.98427949e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36284417e-09
-T00 ERR ... 2024-8-16 5:16:30 Final Single Point Energy -40.2309550325 Ha
-T00 ERR ... 2024-8-16 5:16:30 Final Local Exc contribution -5.18429662116 Ha
-T00 ERR ... 2024-8-16 5:16:30 Final Non Local Ex contribution -1.63926628625 Ha
+T00 ERR ... 2024-8-23 5:31:28 Total Energy -40.2309550325
+T00 ERR ... 2024-8-23 5:31:28 DIIs error 1.36284511649e-09
+T00 ERR ... 2024-8-23 5:31:28 Delta Etot -2.98427949019e-12
+T00 ERR ... 2024-8-23 5:31:28 Total Energy has converged to -2.98427949e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36284512e-09
+T00 ERR ... 2024-8-23 5:31:28 Final Single Point Energy -40.2309550325 Ha
+T00 ERR ... 2024-8-23 5:31:28 Final Local Exc contribution -5.18429662116 Ha
+T00 ERR ... 2024-8-23 5:31:28 Final Non Local Ex contribution -1.63926628625 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479482359
@@ -9304,17 +9322,17 @@ 
QMMM calculations
-

-

-

-
-
-T00 ERR ... 2024-8-16 5:16:30 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2024-8-16 5:16:30 Filled DFT Basis of size 17
-T00 ERR ... 2024-8-16 5:16:30 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2024-8-16 5:16:30 Filled Auxbasis of size 104
-T00 ERR ... 2024-8-16 5:16:30 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-8-16 5:16:30 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-8-16 5:16:30 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-23 5:31:28 DFT data was created by xtp
+T00 ERR ... 2024-8-23 5:31:28 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2024-8-23 5:31:28 Filled DFT Basis of size 17
+T00 ERR ... 2024-8-23 5:31:28 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2024-8-23 5:31:28 Filled Auxbasis of size 104
+T00 ERR ... 2024-8-23 5:31:28 Calculating Mmn_beta (3-center-repulsion x orbitals)
 

 

 

@@ -9361,10 +9369,8 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:31 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-8-16 5:16:31 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-8-16 5:16:31 Calculated Hartree exchange contribution
-T00 ERR ... 2024-8-16 5:16:31 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-8-23 5:31:28 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-23 5:31:28 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -9373,6 +9379,10 @@ 
QMMM calculations
 
 
+T00 ERR ... 2024-8-23 5:31:28 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-8-23 5:31:28 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-8-23 5:31:28 Calculated Hartree exchange contribution
+T00 ERR ... 2024-8-23 5:31:28 Scissor shifting DFT energies by: 0 Hrt
 T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
 T00 ERR ...    DeltaHLGap = +0.215514 Hartree
 T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
@@ -9392,8 +9402,8 @@ 
QMMM calculations
+

+

+

+
+
+T00 ERR ... 2024-8-23 5:31:28 Setup Full singlet hamiltonian
+T00 ERR ... 2024-8-23 5:31:28 Davidson Solver using 2 threads.
+T00 ERR ... 2024-8-23 5:31:28 Tolerance : 0.0001
+T00 ERR ... 2024-8-23 5:31:28 DPR Correction
+T00 ERR ... 2024-8-23 5:31:28 Matrix size : 120x120
+T00 ERR ... 2024-8-23 5:31:28 iter      Search Space    Norm
+T00 ERR ... 2024-8-23 5:31:28    0           20          1.28e-01         0.00% converged
+T00 ERR ... 2024-8-23 5:31:28    1           35          1.29e-02         0.00% converged
+T00 ERR ... 2024-8-23 5:31:28    2           50          9.32e-04        40.00% converged
+T00 ERR ... 2024-8-23 5:31:28    3           61          3.38e-05        100.00% converged
+T00 ERR ... 2024-8-23 5:31:28 Davidson converged after 3 iterations.
+T00 ERR ... 2024-8-23 5:31:28-----------------------------------
+T00 ERR ... 2024-8-23 5:31:28- Davidson ran for 0.009387138secs.
+T00 ERR ... 2024-8-23 5:31:28-----------------------------------
+T00 ERR ... 2024-8-23 5:31:28 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.838499953470 eV  lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5303 dy = -0.4087 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4087 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911
 T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%
 T00 ERR ...
 T00 ERR ...   S =    2 Omega = +13.899865540830 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1892 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6512 f = +0.2217
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1892 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6512 f = +0.2217
 T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%
 T00 ERR ...
 T00 ERR ...   S =    3 Omega = +13.966251916705 eV  lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1861 <K_d> = -8.5772
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3193 dz = +0.6421 |d|^2 = +0.9016 f = +0.3085
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3193 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085
 T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%
 T00 ERR ...
 T00 ERR ...   S =    4 Omega = +14.551114195996 eV  lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0703 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128
 T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%
 T00 ERR ...
 T00 ERR ...   S =    5 Omega = +14.601148896628 eV  lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3234 <K_d> = -8.5043
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0459 dy = +0.1296 dz = +0.2162 |d|^2 = +0.0657 f = +0.0235
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0459 dy = -0.1296 dz = -0.2162 |d|^2 = +0.0657 f = +0.0235
 T00 ERR ...            HOMO-1   -> LUMO+1    : 60.6%
 T00 ERR ...
 T00 ERR ...   S =    6 Omega = +14.637541448206 eV  lamdba = +84.71 nm <FT> = +22.8482 <K_x> = +0.2777 <K_d> = -8.4883
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1207 dy = -0.0282 dz = +0.0820 |d|^2 = +0.0221 f = +0.0079
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1207 dy = +0.0282 dz = -0.0820 |d|^2 = +0.0221 f = +0.0079
 T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%
 T00 ERR ...
 T00 ERR ...   S =    7 Omega = +14.990798793286 eV  lamdba = +82.72 nm <FT> = +22.8544 <K_x> = +0.7066 <K_d> = -8.5701
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052
 T00 ERR ...
 T00 ERR ...   S =    8 Omega = +15.014812454504 eV  lamdba = +82.59 nm <FT> = +22.9069 <K_x> = +0.6670 <K_d> = -8.5590
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0177 dy = -0.0439 dz = +0.0303 |d|^2 = +0.0032 f = +0.0012
 T00 ERR ...            HOMO-2   -> LUMO+3    : 70.5%
 T00 ERR ...
 T00 ERR ...   S =    9 Omega = +15.998971734874 eV  lamdba = +77.50 nm <FT> = +23.1683 <K_x> = +2.1885 <K_d> = -9.3577
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8939 dy = +0.8746 dz = -0.5878 |d|^2 = +1.9093 f = +0.7484
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8939 dy = -0.8746 dz = +0.5878 |d|^2 = +1.9093 f = +0.7484
 T00 ERR ...            HOMO-2   -> LUMO+1    : 60.5%
 T00 ERR ...
 T00 ERR ...   S =   10 Omega = +16.031818467738 eV  lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2798 <K_d> = -9.4731
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4416 dy = -1.0821 dz = -0.8251 |d|^2 = +2.0467 f = +0.8039
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4416 dy = +1.0821 dz = +0.8251 |d|^2 = +2.0467 f = +0.8039
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:31 BSE calculation took 0.018091521 seconds.
-T00 ERR ... 2024-8-16 5:16:31 GWBSE calculation finished
+T00 ERR ... 2024-8-23 5:31:28 BSE calculation took 0.019256732 seconds.
+T00 ERR ... 2024-8-23 5:31:28 GWBSE calculation finished
 T00 ERR ... Next State is: s1
-T00 ERR ... 2024-8-16 5:16:31 Evaluating polarregion 1
-T00 ERR ... 2024-8-16 5:16:31 Evaluating interaction between polarregion 1 and qmregion 0
+T00 ERR ... 2024-8-23 5:31:28 Evaluating polarregion 1
+T00 ERR ... 2024-8-23 5:31:28 Evaluating interaction between polarregion 1 and qmregion 0
 T00 ERR ... Next State is: s1
 

 

@@ -9520,7 +9538,9 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:31 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-8-23 5:31:28 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-8-23 5:31:28 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-8-23 5:31:28 CG: #iterations: 0, estimated error: 2.59639219575e-05
 

 
 

@@ -9529,13 +9549,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:31 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-8-16 5:16:31 CG: #iterations: 0, estimated error: 2.59639220137e-05
 T00 ERR ...   Total static energy [hrt]= 0.0009102654542
 T00 ERR ...   Total polar energy [hrt]= 0.0008150807097
 T00 ERR ...  Total energy [hrt]= 0.001725346164
-T00 ERR ... 2024-8-16 5:16:31 Evaluating staticregion 2
-T00 ERR ... 2024-8-16 5:16:31 Writing checkpoint to checkpoint_iter_12.hdf5
+T00 ERR ... 2024-8-23 5:31:28 Evaluating staticregion 2
+T00 ERR ... 2024-8-23 5:31:28 Writing checkpoint to checkpoint_iter_12.hdf5
 

 
 

@@ -9544,36 +9562,28 @@ 
QMMM calculations
 
 
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.057401052e-07 RMS Dmat=1.562126845e-05 MaxDmat=8.998903967e-05
-T00 ERR ... 2024-8-16 5:16:31 Region:polarregion 1 is converged deltaE=1.407804557e-07
-T00 ERR ... 2024-8-16 5:16:31 --Total Energy all regions -39.72067419
-T00 ERR ... 2024-8-16 5:16:31 --Inter Region SCF Iteration 13 of 50
-T00 ERR ... 2024-8-16 5:16:31 Evaluating qmregion 0
-T00 ERR ... 2024-8-16 5:16:31 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-8-16 5:16:31 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.05740091e-07 RMS Dmat=1.562126839e-05 MaxDmat=8.998903938e-05
+T00 ERR ... 2024-8-23 5:31:28 Region:polarregion 1 is converged deltaE=1.40780455e-07
+T00 ERR ... 2024-8-23 5:31:28 --Total Energy all regions -39.72067419
+T00 ERR ... 2024-8-23 5:31:28 --Inter Region SCF Iteration 13 of 50
+T00 ERR ... 2024-8-23 5:31:28 Evaluating qmregion 0
+T00 ERR ... 2024-8-23 5:31:28 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-8-23 5:31:28 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-8-16 5:16:31 Using 2 threads
-T00 ERR ... 2024-8-16 5:16:31 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-8-23 5:31:28 Using 2 threads
+T00 ERR ... 2024-8-23 5:31:28 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2024-8-16 5:16:31 Loaded DFT Basis Set 3-21G with 17 functions
-

-
-

-

-

-

-
-
-T00 ERR ... 2024-8-16 5:16:31 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-8-16 5:16:31 Total number of electrons: 10
-T00 ERR ... 2024-8-16 5:16:31 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-8-16 5:16:31 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-8-16 5:16:31 Convergence Options:
+T00 ERR ... 2024-8-23 5:31:28 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-8-23 5:31:28 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-8-23 5:31:28 Total number of electrons: 10
+T00 ERR ... 2024-8-23 5:31:28 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-8-23 5:31:28 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-8-23 5:31:28 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -9583,10 +9593,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:31 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-16 5:16:31 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-8-16 5:16:31 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-8-16 5:16:31 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-

-

-

-

-

-

-
-
-T00 ERR ... 2024-8-16 5:16:31 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-16 5:16:31 Calculating atom density for C
+T00 ERR ... 2024-8-23 5:31:28 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-23 5:31:28 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-8-23 5:31:28 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-8-23 5:31:28 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-23 5:31:28 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-23 5:31:28 Calculating atom density for C
 

 

 

@@ -9669,7 +9671,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:32 Calculating atom density for H
+T00 ERR ... 2024-8-23 5:31:29 Calculating atom density for H
 

 

 

@@ -9678,10 +9680,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:32 STARTING SCF cycle
+T00 ERR ... 2024-8-23 5:31:29 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:32 Iteration 1 of 100
+T00 ERR ... 2024-8-23 5:31:29 Iteration 1 of 100
 

 
 

@@ -9690,11 +9692,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:32 Total Energy -40.1456570578
-T00 ERR ... 2024-8-16 5:16:32 DIIs error 0.219656567344
-T00 ERR ... 2024-8-16 5:16:32 Delta Etot 0
+T00 ERR ... 2024-8-23 5:31:29 Total Energy -40.1456570578
+T00 ERR ... 2024-8-23 5:31:29 DIIs error 0.219656567344
+T00 ERR ... 2024-8-23 5:31:29 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:32 Iteration 2 of 100
+T00 ERR ... 2024-8-23 5:31:29 Iteration 2 of 100
 

 
 

@@ -9703,11 +9705,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:32 Total Energy -40.1815754588
-T00 ERR ... 2024-8-16 5:16:32 DIIs error 0.128764126813
-T00 ERR ... 2024-8-16 5:16:32 Delta Etot -0.0359184010677
+T00 ERR ... 2024-8-23 5:31:29 Total Energy -40.1815754588
+T00 ERR ... 2024-8-23 5:31:29 DIIs error 0.128764126813
+T00 ERR ... 2024-8-23 5:31:29 Delta Etot -0.0359184010677
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:32 Iteration 3 of 100
+T00 ERR ... 2024-8-23 5:31:29 Iteration 3 of 100
 

 
 

@@ -9716,19 +9718,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:32 Total Energy -40.1980496847
-

-
-

-

-

-

-
-
-T00 ERR ... 2024-8-16 5:16:32 DIIs error 0.0793380634538
-T00 ERR ... 2024-8-16 5:16:32 Delta Etot -0.016474225885
+T00 ERR ... 2024-8-23 5:31:29 Total Energy -40.1980496847
+T00 ERR ... 2024-8-23 5:31:29 DIIs error 0.0793380634538
+T00 ERR ... 2024-8-23 5:31:29 Delta Etot -0.016474225885
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:32 Iteration 4 of 100
+T00 ERR ... 2024-8-23 5:31:29 Iteration 4 of 100
 

 

 

@@ -9737,11 +9731,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:32 Total Energy -40.2287104007
-T00 ERR ... 2024-8-16 5:16:32 DIIs error 0.0296185567801
-T00 ERR ... 2024-8-16 5:16:32 Delta Etot -0.0306607159878
+T00 ERR ... 2024-8-23 5:31:30 Total Energy -40.2287104007
+T00 ERR ... 2024-8-23 5:31:30 DIIs error 0.0296185567801
+T00 ERR ... 2024-8-23 5:31:30 Delta Etot -0.0306607159877
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:32 Iteration 5 of 100
+T00 ERR ... 2024-8-23 5:31:30 Iteration 5 of 100
 

 
 

@@ -9750,11 +9744,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:32 Total Energy -40.228602519
-T00 ERR ... 2024-8-16 5:16:32 DIIs error 0.0311986040824
-T00 ERR ... 2024-8-16 5:16:32 Delta Etot 0.000107881740604
+T00 ERR ... 2024-8-23 5:31:30 Total Energy -40.228602519
+T00 ERR ... 2024-8-23 5:31:30 DIIs error 0.0311986040824
+T00 ERR ... 2024-8-23 5:31:30 Delta Etot 0.00010788174059
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:32 Iteration 6 of 100
+T00 ERR ... 2024-8-23 5:31:30 Iteration 6 of 100
 

 
 

@@ -9763,11 +9757,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:32 Total Energy -40.2309538495
-T00 ERR ... 2024-8-16 5:16:32 DIIs error 0.000318945907463
-T00 ERR ... 2024-8-16 5:16:32 Delta Etot -0.00235133051966
+T00 ERR ... 2024-8-23 5:31:30 Total Energy -40.2309538495
+T00 ERR ... 2024-8-23 5:31:30 DIIs error 0.000318945907438
+T00 ERR ... 2024-8-23 5:31:30 Delta Etot -0.0023513305197
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:32 Iteration 7 of 100
+T00 ERR ... 2024-8-23 5:31:30 Iteration 7 of 100
 

 
 

@@ -9776,11 +9770,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:32 Total Energy -40.2309541044
-T00 ERR ... 2024-8-16 5:16:32 DIIs error 2.04295313114e-05
-T00 ERR ... 2024-8-16 5:16:32 Delta Etot -2.54894445106e-07
+T00 ERR ... 2024-8-23 5:31:30 Total Energy -40.2309541044
+T00 ERR ... 2024-8-23 5:31:30 DIIs error 2.04295312952e-05
+T00 ERR ... 2024-8-23 5:31:30 Delta Etot -2.5489442379e-07
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:32 Iteration 8 of 100
+T00 ERR ... 2024-8-23 5:31:30 Iteration 8 of 100
 

 
 

@@ -9789,11 +9783,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:33 Total Energy -40.2309541046
-T00 ERR ... 2024-8-16 5:16:33 DIIs error 1.08203733774e-05
-T00 ERR ... 2024-8-16 5:16:33 Delta Etot -2.42991404775e-10
+T00 ERR ... 2024-8-23 5:31:30 Total Energy -40.2309541046
+T00 ERR ... 2024-8-23 5:31:30 DIIs error 1.08203733643e-05
+T00 ERR ... 2024-8-23 5:31:30 Delta Etot -2.42998510203e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:33 Iteration 9 of 100
+T00 ERR ... 2024-8-23 5:31:30 Iteration 9 of 100
 

 
 

@@ -9802,20 +9796,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:33 Total Energy -40.230954105
-T00 ERR ... 2024-8-16 5:16:33 DIIs error 3.50031740245e-06
-T00 ERR ... 2024-8-16 5:16:33 Delta Etot -3.88908460991e-10
+T00 ERR ... 2024-8-23 5:31:30 Total Energy -40.230954105
+T00 ERR ... 2024-8-23 5:31:30 DIIs error 3.50031736696e-06
+T00 ERR ... 2024-8-23 5:31:30 Delta Etot -3.88851617572e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:33 Iteration 10 of 100
-

-
-

-

-

-

-
-
-T00 ERR ... 2024-8-16 5:16:33 Total Energy -40.2309541051
+T00 ERR ... 2024-8-23 5:31:30 Iteration 10 of 100
 

 

 

@@ -9824,10 +9809,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:33 DIIs error 9.09470109106e-07
-T00 ERR ... 2024-8-16 5:16:33 Delta Etot -4.53184156868e-11
+T00 ERR ... 2024-8-23 5:31:30 Total Energy -40.2309541051
+T00 ERR ... 2024-8-23 5:31:30 DIIs error 9.09470070096e-07
+T00 ERR ... 2024-8-23 5:31:30 Delta Etot -4.53894699604e-11
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:33 Iteration 11 of 100
+T00 ERR ... 2024-8-23 5:31:30 Iteration 11 of 100
 

 
 

@@ -9836,13 +9822,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:33 Total Energy -40.2309541051
-T00 ERR ... 2024-8-16 5:16:33 DIIs error 1.36282409503e-09
-T00 ERR ... 2024-8-16 5:16:33 Delta Etot -3.01270119962e-12
-T00 ERR ... 2024-8-16 5:16:33 Total Energy has converged to -3.0127012e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3628241e-09
-T00 ERR ... 2024-8-16 5:16:33 Final Single Point Energy -40.2309541051 Ha
-T00 ERR ... 2024-8-16 5:16:33 Final Local Exc contribution -5.18429662085 Ha
-T00 ERR ... 2024-8-16 5:16:33 Final Non Local Ex contribution -1.63926628612 Ha
+T00 ERR ... 2024-8-23 5:31:30 Total Energy -40.2309541051
+T00 ERR ... 2024-8-23 5:31:30 DIIs error 1.36280044711e-09
+T00 ERR ... 2024-8-23 5:31:30 Delta Etot -3.01270119962e-12
+T00 ERR ... 2024-8-23 5:31:30 Total Energy has converged to -3.0127012e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36280045e-09
+T00 ERR ... 2024-8-23 5:31:30 Final Single Point Energy -40.2309541051 Ha
+T00 ERR ... 2024-8-23 5:31:30 Final Local Exc contribution -5.18429662085 Ha
+T00 ERR ... 2024-8-23 5:31:30 Final Non Local Ex contribution -1.63926628612 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479481419
@@ -9862,17 +9848,17 @@ 
QMMM calculations
@@ -9907,10 +9893,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:33 Filled Auxbasis of size 104
-T00 ERR ... 2024-8-16 5:16:33 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-8-16 5:16:33 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-8-16 5:16:33 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-23 5:31:30 Filled Auxbasis of size 104
+T00 ERR ... 2024-8-23 5:31:30 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-23 5:31:30 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-23 5:31:30 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -9919,10 +9905,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:33 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-8-16 5:16:33 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-8-16 5:16:33 Calculated Hartree exchange contribution
-T00 ERR ... 2024-8-16 5:16:33 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-8-23 5:31:30 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-8-23 5:31:30 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-8-23 5:31:30 Calculated Hartree exchange contribution
+T00 ERR ... 2024-8-23 5:31:30 Scissor shifting DFT energies by: 0 Hrt
 T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
 T00 ERR ...    DeltaHLGap = +0.215514 Hartree
 T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
@@ -9942,8 +9928,8 @@ 
QMMM calculations
+

+

+

+
+
+T00 ERR ... 2024-8-23 5:31:30    2           50          8.59e-04        10.00% converged
+T00 ERR ... 2024-8-23 5:31:30    3           62          2.81e-05        100.00% converged
+T00 ERR ... 2024-8-23 5:31:30 Davidson converged after 3 iterations.
+T00 ERR ... 2024-8-23 5:31:30-----------------------------------
+T00 ERR ... 2024-8-23 5:31:30- Davidson ran for 0.010190065secs.
+T00 ERR ... 2024-8-23 5:31:30-----------------------------------
+T00 ERR ... 2024-8-23 5:31:30 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
-T00 ERR ...   T =    1 Omega = +11.590322009247 eV  lamdba = +106.99 nm <FT> = +22.7896 <K_d> = -11.1994
+T00 ERR ...   T =    1 Omega = +11.590322009246 eV  lamdba = +106.99 nm <FT> = +22.7896 <K_d> = -11.1994
 T00 ERR ...
-T00 ERR ...   T =    2 Omega = +11.768478789871 eV  lamdba = +105.37 nm <FT> = +22.9508 <K_d> = -11.1824
+T00 ERR ...   T =    2 Omega = +11.768478789870 eV  lamdba = +105.37 nm <FT> = +22.9508 <K_d> = -11.1824
 T00 ERR ...
 T00 ERR ...   T =    3 Omega = +11.827207326969 eV  lamdba = +104.84 nm <FT> = +22.4839 <K_d> = -10.6568
 T00 ERR ...
-T00 ERR ...   T =    4 Omega = +11.875161108518 eV  lamdba = +104.42 nm <FT> = +22.4495 <K_d> = -10.5743
+T00 ERR ...   T =    4 Omega = +11.875161108517 eV  lamdba = +104.42 nm <FT> = +22.4495 <K_d> = -10.5743
 T00 ERR ...
 T00 ERR ...   T =    5 Omega = +13.656557401560 eV  lamdba = +90.80 nm <FT> = +22.2469 <K_d> = -8.5903
 T00 ERR ...
-T00 ERR ...   T =    6 Omega = +13.750151204387 eV  lamdba = +90.18 nm <FT> = +22.2952 <K_d> = -8.5451
+T00 ERR ...   T =    6 Omega = +13.750151204386 eV  lamdba = +90.18 nm <FT> = +22.2952 <K_d> = -8.5451
 T00 ERR ...
-T00 ERR ...   T =    7 Omega = +13.943379288665 eV  lamdba = +88.93 nm <FT> = +22.3953 <K_d> = -8.4519
+T00 ERR ...   T =    7 Omega = +13.943379288664 eV  lamdba = +88.93 nm <FT> = +22.3953 <K_d> = -8.4519
 T00 ERR ...
-T00 ERR ...   T =    8 Omega = +14.129599168817 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017
+T00 ERR ...   T =    8 Omega = +14.129599168816 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017
 T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%
 T00 ERR ...
 T00 ERR ...   T =    9 Omega = +14.226413303831 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154
 T00 ERR ...
-T00 ERR ...   T =   10 Omega = +14.374769677449 eV  lamdba = +86.26 nm <FT> = +22.8661 <K_d> = -8.4913
+T00 ERR ...   T =   10 Omega = +14.374769677448 eV  lamdba = +86.26 nm <FT> = +22.8661 <K_d> = -8.4913
 T00 ERR ...            HOMO-2   -> LUMO+2    : 56.0%
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:16:33 Setup Full singlet hamiltonian
-T00 ERR ... 2024-8-16 5:16:33 Davidson Solver using 2 threads.
-T00 ERR ... 2024-8-16 5:16:33 Tolerance : 0.0001
-T00 ERR ... 2024-8-16 5:16:33 DPR Correction
-T00 ERR ... 2024-8-16 5:16:33 Matrix size : 120x120
-T00 ERR ... 2024-8-16 5:16:33 iter      Search Space    Norm
-T00 ERR ... 2024-8-16 5:16:33    0           20          1.28e-01         0.00% converged
-T00 ERR ... 2024-8-16 5:16:33    1           35          1.29e-02         0.00% converged
-

-

-

-

-

-

-
-
-T00 ERR ... 2024-8-16 5:16:33    2           50          9.32e-04        40.00% converged
-T00 ERR ... 2024-8-16 5:16:33    3           61          3.38e-05        100.00% converged
-T00 ERR ... 2024-8-16 5:16:33 Davidson converged after 3 iterations.
-T00 ERR ... 2024-8-16 5:16:33-----------------------------------
-T00 ERR ... 2024-8-16 5:16:33- Davidson ran for 0.011121757secs.
-T00 ERR ... 2024-8-16 5:16:33-----------------------------------
-T00 ERR ... 2024-8-16 5:16:33 Solved BSE for singlets
+T00 ERR ... 2024-8-23 5:31:30 Setup Full singlet hamiltonian
+T00 ERR ... 2024-8-23 5:31:30 Davidson Solver using 2 threads.
+T00 ERR ... 2024-8-23 5:31:30 Tolerance : 0.0001
+T00 ERR ... 2024-8-23 5:31:30 DPR Correction
+T00 ERR ... 2024-8-23 5:31:30 Matrix size : 120x120
+T00 ERR ... 2024-8-23 5:31:30 iter      Search Space    Norm
+T00 ERR ... 2024-8-23 5:31:30    0           20          1.28e-01         0.00% converged
+T00 ERR ... 2024-8-23 5:31:30    1           35          1.29e-02         0.00% converged
+T00 ERR ... 2024-8-23 5:31:30    2           50          9.32e-04        40.00% converged
+T00 ERR ... 2024-8-23 5:31:30    3           61          3.38e-05        100.00% converged
+T00 ERR ... 2024-8-23 5:31:30 Davidson converged after 3 iterations.
+T00 ERR ... 2024-8-23 5:31:30-----------------------------------
+T00 ERR ... 2024-8-23 5:31:30- Davidson ran for 0.008218484secs.
+T00 ERR ... 2024-8-23 5:31:30-----------------------------------
+T00 ERR ... 2024-8-23 5:31:30 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
-T00 ERR ...   S =    1 Omega = +13.838497169352 eV  lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599
+T00 ERR ...   S =    1 Omega = +13.838497169351 eV  lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4086 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911
 T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%
 T00 ERR ...
-T00 ERR ...   S =    2 Omega = +13.899862166587 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1892 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6511 f = +0.2217
+T00 ERR ...   S =    2 Omega = +13.899862166586 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1892 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6511 f = +0.2217
 T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%
 T00 ERR ...
 T00 ERR ...   S =    3 Omega = +13.966254216114 eV  lamdba = +88.79 nm <FT> = +21.3574 <K_x> = +1.1861 <K_d> = -8.5772
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3193 dz = +0.6421 |d|^2 = +0.9016 f = +0.3085
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3193 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085
 T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%
 T00 ERR ...
-T00 ERR ...   S =    4 Omega = +14.551112061047 eV  lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038
+T00 ERR ...   S =    4 Omega = +14.551112061046 eV  lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0704 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128
 T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%
 T00 ERR ...
-T00 ERR ...   S =    5 Omega = +14.601148654679 eV  lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3234 <K_d> = -8.5043
+T00 ERR ...   S =    5 Omega = +14.601148654678 eV  lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3234 <K_d> = -8.5043
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0459 dy = -0.1296 dz = -0.2162 |d|^2 = +0.0657 f = +0.0235
 T00 ERR ...            HOMO-1   -> LUMO+1    : 60.6%
 T00 ERR ...
@@ -10050,11 +10036,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-16 5:16:33 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-8-16 5:16:33 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-8-16 5:16:33 CG: #iterations: 0, estimated error: 1.32052617388e-05
+T00 ERR ... 2024-8-23 5:31:31 Evaluating interaction between polarregion 1 and staticregion 2
 

 

 

@@ -10089,11 +10073,13 @@ 
QMMM calculations
 
 
+T00 ERR ... 2024-8-23 5:31:31 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-8-23 5:31:31 CG: #iterations: 0, estimated error: 1.32052616746e-05
 T00 ERR ...   Total static energy [hrt]= 0.0009102654542
 T00 ERR ...   Total polar energy [hrt]= 0.0008151697285
 T00 ERR ...  Total energy [hrt]= 0.001725435183
-T00 ERR ... 2024-8-16 5:16:33 Evaluating staticregion 2
-T00 ERR ... 2024-8-16 5:16:33 Writing checkpoint to checkpoint_iter_13.hdf5
+T00 ERR ... 2024-8-23 5:31:31 Evaluating staticregion 2
+T00 ERR ... 2024-8-23 5:31:31 Writing checkpoint to checkpoint_iter_13.hdf5
 

 

 

@@ -10102,10 +10088,10 @@ 
QMMM calculations
 
 
-T00 ERR ...  Region:qmregion 0 is converged deltaE=8.250861683e-07 RMS Dmat=6.674983963e-06 MaxDmat=3.834895729e-05
-T00 ERR ... 2024-8-16 5:16:33 Region:polarregion 1 is converged deltaE=8.901880435e-08
-T00 ERR ... 2024-8-16 5:16:33 --Total Energy all regions -39.72067327
-T00 ERR ... 2024-8-16 5:16:33 Job converged after 13 iterations.
+T00 ERR ...  Region:qmregion 0 is converged deltaE=8.250861541e-07 RMS Dmat=6.674983977e-06 MaxDmat=3.83489574e-05
+T00 ERR ... 2024-8-23 5:31:31 Region:polarregion 1 is converged deltaE=8.901880391e-08
+T00 ERR ... 2024-8-23 5:31:31 --Total Energy all regions -39.72067327
+T00 ERR ... 2024-8-23 5:31:31 Job converged after 13 iterations.
 T00 ERR ... Next State is: s1
 T00 ERR ... Reporting job results
 
diff --git a/xtp-tutorials/QMMM_GROMACS.ipynb b/xtp-tutorials/QMMM_GROMACS.ipynb
index cf851b402..19d2db166 100644
--- a/xtp-tutorials/QMMM_GROMACS.ipynb
+++ b/xtp-tutorials/QMMM_GROMACS.ipynb
@@ -43,10 +43,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:18.348414Z",
-     "iopub.status.busy": "2024-08-16T05:15:18.347974Z",
-     "iopub.status.idle": "2024-08-16T05:15:18.478493Z",
-     "shell.execute_reply": "2024-08-16T05:15:18.477924Z"
+     "iopub.execute_input": "2024-08-23T05:30:15.638141Z",
+     "iopub.status.busy": "2024-08-23T05:30:15.637707Z",
+     "iopub.status.idle": "2024-08-23T05:30:15.768267Z",
+     "shell.execute_reply": "2024-08-23T05:30:15.767631Z"
     }
    },
    "outputs": [
@@ -61,7 +61,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Runs excitation/charge transport tools\r\n",
       "\r\n",
@@ -117,10 +117,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:18.481721Z",
-     "iopub.status.busy": "2024-08-16T05:15:18.481485Z",
-     "iopub.status.idle": "2024-08-16T05:15:18.592520Z",
-     "shell.execute_reply": "2024-08-16T05:15:18.591916Z"
+     "iopub.execute_input": "2024-08-23T05:30:15.771287Z",
+     "iopub.status.busy": "2024-08-23T05:30:15.771086Z",
+     "iopub.status.idle": "2024-08-23T05:30:15.881947Z",
+     "shell.execute_reply": "2024-08-23T05:30:15.881271Z"
     }
    },
    "outputs": [],
@@ -147,10 +147,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:18.595659Z",
-     "iopub.status.busy": "2024-08-16T05:15:18.595443Z",
-     "iopub.status.idle": "2024-08-16T05:15:19.796060Z",
-     "shell.execute_reply": "2024-08-16T05:15:19.795382Z"
+     "iopub.execute_input": "2024-08-23T05:30:15.884988Z",
+     "iopub.status.busy": "2024-08-23T05:30:15.884599Z",
+     "iopub.status.idle": "2024-08-23T05:30:17.077384Z",
+     "shell.execute_reply": "2024-08-23T05:30:17.076820Z"
     }
    },
    "outputs": [
@@ -165,7 +165,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_map, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_map, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Reading file MD_FILES/topol.tpr, VERSION 5.1.1 (single precision)\r\n",
       "Note: file tpx version 103, software tpx version 116\r\n"
@@ -213,10 +213,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:19.799684Z",
-     "iopub.status.busy": "2024-08-16T05:15:19.799486Z",
-     "iopub.status.idle": "2024-08-16T05:15:20.899302Z",
-     "shell.execute_reply": "2024-08-16T05:15:20.898632Z"
+     "iopub.execute_input": "2024-08-23T05:30:17.080918Z",
+     "iopub.status.busy": "2024-08-23T05:30:17.080462Z",
+     "iopub.status.idle": "2024-08-23T05:30:18.174304Z",
+     "shell.execute_reply": "2024-08-23T05:30:18.173712Z"
     }
    },
    "outputs": [
@@ -231,7 +231,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... mapchecker\r\n",
@@ -304,10 +304,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:20.902549Z",
-     "iopub.status.busy": "2024-08-16T05:15:20.902164Z",
-     "iopub.status.idle": "2024-08-16T05:15:22.413758Z",
-     "shell.execute_reply": "2024-08-16T05:15:22.413165Z"
+     "iopub.execute_input": "2024-08-23T05:30:18.177548Z",
+     "iopub.status.busy": "2024-08-23T05:30:18.177151Z",
+     "iopub.status.idle": "2024-08-23T05:30:19.786633Z",
+     "shell.execute_reply": "2024-08-23T05:30:19.786016Z"
     }
    },
    "outputs": [
@@ -322,7 +322,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... neighborlist\r\n",
@@ -344,14 +344,14 @@
       " ... ... Evaluating \r\n",
       "0%   10   20   30   40   50   60   70   80   90   100%\r\n",
       "|----|----|----|----|----|----|----|----|----|----|\r\n",
-      "***************************"
+      "*************************************"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "************************\r\n",
+      "**************\r\n",
       "\r\n",
       " ... ... Created 21093 direct pairs.\r\n",
       " ... ... Determining classical pairs \r\n",
@@ -384,10 +384,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:22.416795Z",
-     "iopub.status.busy": "2024-08-16T05:15:22.416588Z",
-     "iopub.status.idle": "2024-08-16T05:15:23.678452Z",
-     "shell.execute_reply": "2024-08-16T05:15:23.677742Z"
+     "iopub.execute_input": "2024-08-23T05:30:19.789645Z",
+     "iopub.status.busy": "2024-08-23T05:30:19.789442Z",
+     "iopub.status.idle": "2024-08-23T05:30:21.029173Z",
+     "shell.execute_reply": "2024-08-23T05:30:21.028635Z"
     }
    },
    "outputs": [
@@ -402,7 +402,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... einternal\r\n",
@@ -456,10 +456,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:23.681573Z",
-     "iopub.status.busy": "2024-08-16T05:15:23.681345Z",
-     "iopub.status.idle": "2024-08-16T05:15:24.578902Z",
-     "shell.execute_reply": "2024-08-16T05:15:24.578220Z"
+     "iopub.execute_input": "2024-08-23T05:30:21.032489Z",
+     "iopub.status.busy": "2024-08-23T05:30:21.032093Z",
+     "iopub.status.idle": "2024-08-23T05:30:21.934874Z",
+     "shell.execute_reply": "2024-08-23T05:30:21.934321Z"
     }
    },
    "outputs": [
@@ -474,7 +474,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -492,7 +492,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      ".... \r\n",
+      ".... \r\n"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
       "... qmmm \r\n",
       "... ... Writing job file qmmm_mm_jobs.xml"
      ]
@@ -554,10 +560,10 @@
    "execution_count": 8,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:24.582630Z",
-     "iopub.status.busy": "2024-08-16T05:15:24.582205Z",
-     "iopub.status.idle": "2024-08-16T05:15:25.154808Z",
-     "shell.execute_reply": "2024-08-16T05:15:25.154066Z"
+     "iopub.execute_input": "2024-08-23T05:30:21.937957Z",
+     "iopub.status.busy": "2024-08-23T05:30:21.937743Z",
+     "iopub.status.idle": "2024-08-23T05:30:22.508548Z",
+     "shell.execute_reply": "2024-08-23T05:30:22.507896Z"
     }
    },
    "outputs": [],
@@ -581,10 +587,10 @@
    "execution_count": 9,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:25.158087Z",
-     "iopub.status.busy": "2024-08-16T05:15:25.157682Z",
-     "iopub.status.idle": "2024-08-16T05:15:28.789566Z",
-     "shell.execute_reply": "2024-08-16T05:15:28.788892Z"
+     "iopub.execute_input": "2024-08-23T05:30:22.511956Z",
+     "iopub.status.busy": "2024-08-23T05:30:22.511530Z",
+     "iopub.status.idle": "2024-08-23T05:30:26.075828Z",
+     "shell.execute_reply": "2024-08-23T05:30:26.075284Z"
     }
    },
    "outputs": [
@@ -599,7 +605,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -617,14 +623,15 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      ".... \r\n"
+      ".... \r\n",
+      "... qmmm "
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "... qmmm \r\n",
+      "\r\n",
       "MST ERR Job file = 'qmmm_mm_jobs.xml', cache size =  8\r\n",
       "MST ERR Initialize jobs from qmmm_mm_jobs.xml"
      ]
@@ -655,18 +662,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -9.29812e-16\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.4086e-14\r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 CG: #iterations: 6, estimated error: 1.68317e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:30:23 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
+      "T00 ERR ... 2024-8-23 5:30:23 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-8-23 5:30:23 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-8-23 5:30:23 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-8-23 5:30:23 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:30:23 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-23 5:30:23 CG: #iterations: 6, estimated error: 1.68317e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 8.121948104e-05\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0001235439304\r\n",
       "T00 ERR ...  Total energy [hrt]= -4.232444934e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 Writing checkpoint to checkpoint_iter_1.hdf5"
+      "T00 ERR ... 2024-8-23 5:30:23 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:30:23 Writing checkpoint to checkpoint_iter_1.hdf5"
      ]
     },
     {
@@ -677,22 +684,29 @@
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
-      "T00 ERR ... Next job: ID = 1\r\n",
+      "T00 ERR ... Next job: ID = 1"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -1\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14\r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb\r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 CG: #iterations: 25, estimated error: 3.557931949e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:30:23 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb\r\n",
+      "T00 ERR ... 2024-8-23 5:30:23 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-8-23 5:30:23 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-8-23 5:30:23 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-8-23 5:30:23 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:30:23 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-23 5:30:23 CG: #iterations: 25, estimated error: 3.559677137e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.0009055590147\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.03058901388\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.0314945729\r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 Writing checkpoint to checkpoint_iter_1.hdf5"
+      "T00 ERR ... 2024-8-23 5:30:23 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:30:23 Writing checkpoint to checkpoint_iter_1.hdf5"
      ]
     },
     {
@@ -703,29 +717,22 @@
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
-      "T00 ERR ... Next job: ID = 2"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
+      "T00 ERR ... Next job: ID = 2\r\n",
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= 1\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14\r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 CG: #iterations: 6, estimated error: 1.527283514e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:30:23 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n",
+      "T00 ERR ... 2024-8-23 5:30:23 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-8-23 5:30:23 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-8-23 5:30:23 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-8-23 5:30:23 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:30:23 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-23 5:30:23 CG: #iterations: 6, estimated error: 1.527283514e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.001994038371\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.02768723937\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.025693201\r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 Writing checkpoint to checkpoint_iter_1.hdf5"
+      "T00 ERR ... 2024-8-23 5:30:23 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:30:23 Writing checkpoint to checkpoint_iter_1.hdf5"
      ]
     },
     {
@@ -740,18 +747,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -7.632783294e-16\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14\r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb\r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 CG: #iterations: 6, estimated error: 2.170495882e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:30:23 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb\r\n",
+      "T00 ERR ... 2024-8-23 5:30:23 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-8-23 5:30:23 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-8-23 5:30:23 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-8-23 5:30:23 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:30:23 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-23 5:30:23 CG: #iterations: 6, estimated error: 2.170495882e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0002401293715\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0004782854373\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.0002381560658\r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:15:26 Writing checkpoint to checkpoint_iter_1.hdf5"
+      "T00 ERR ... 2024-8-23 5:30:23 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:30:23 Writing checkpoint to checkpoint_iter_1.hdf5"
      ]
     },
     {
@@ -808,7 +815,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -826,25 +833,20 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      ".... \r\n"
+      ".... \r\n",
+      "... qmmm "
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "... qmmm \r\n",
+      "\r\n",
       "Found 1 states of type e\r\n",
       "Found 1 states of type h\r\n",
       "Found 1 states of type s\r\n",
       "Found 1 states of type n\r\n",
-      "3996 incomplete jobs found.\r\n"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
+      "3996 incomplete jobs found.\r\n",
       "\r\n"
      ]
     },
@@ -875,10 +877,10 @@
    "execution_count": 10,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:28.792603Z",
-     "iopub.status.busy": "2024-08-16T05:15:28.792394Z",
-     "iopub.status.idle": "2024-08-16T05:15:29.713089Z",
-     "shell.execute_reply": "2024-08-16T05:15:29.712495Z"
+     "iopub.execute_input": "2024-08-23T05:30:26.079060Z",
+     "iopub.status.busy": "2024-08-23T05:30:26.078663Z",
+     "iopub.status.idle": "2024-08-23T05:30:26.995633Z",
+     "shell.execute_reply": "2024-08-23T05:30:26.994968Z"
     }
    },
    "outputs": [
@@ -893,7 +895,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eanalyze\r\n",
@@ -964,10 +966,10 @@
    "execution_count": 11,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:29.715913Z",
-     "iopub.status.busy": "2024-08-16T05:15:29.715705Z",
-     "iopub.status.idle": "2024-08-16T05:15:29.827899Z",
-     "shell.execute_reply": "2024-08-16T05:15:29.827224Z"
+     "iopub.execute_input": "2024-08-23T05:30:26.998371Z",
+     "iopub.status.busy": "2024-08-23T05:30:26.998166Z",
+     "iopub.status.idle": "2024-08-23T05:30:27.109374Z",
+     "shell.execute_reply": "2024-08-23T05:30:27.108880Z"
     }
    },
    "outputs": [
@@ -1001,10 +1003,10 @@
    "execution_count": 12,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:29.831259Z",
-     "iopub.status.busy": "2024-08-16T05:15:29.830881Z",
-     "iopub.status.idle": "2024-08-16T05:15:29.942304Z",
-     "shell.execute_reply": "2024-08-16T05:15:29.941671Z"
+     "iopub.execute_input": "2024-08-23T05:30:27.111926Z",
+     "iopub.status.busy": "2024-08-23T05:30:27.111726Z",
+     "iopub.status.idle": "2024-08-23T05:30:27.221860Z",
+     "shell.execute_reply": "2024-08-23T05:30:27.221311Z"
     }
    },
    "outputs": [
@@ -1057,10 +1059,10 @@
    "execution_count": 13,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:29.945831Z",
-     "iopub.status.busy": "2024-08-16T05:15:29.945594Z",
-     "iopub.status.idle": "2024-08-16T05:15:31.070637Z",
-     "shell.execute_reply": "2024-08-16T05:15:31.069926Z"
+     "iopub.execute_input": "2024-08-23T05:30:27.224515Z",
+     "iopub.status.busy": "2024-08-23T05:30:27.224329Z",
+     "iopub.status.idle": "2024-08-23T05:30:28.344946Z",
+     "shell.execute_reply": "2024-08-23T05:30:28.344310Z"
     }
    },
    "outputs": [
@@ -1075,7 +1077,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -1125,10 +1127,10 @@
    "execution_count": 14,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:31.073988Z",
-     "iopub.status.busy": "2024-08-16T05:15:31.073384Z",
-     "iopub.status.idle": "2024-08-16T05:15:38.379852Z",
-     "shell.execute_reply": "2024-08-16T05:15:38.379155Z"
+     "iopub.execute_input": "2024-08-23T05:30:28.347825Z",
+     "iopub.status.busy": "2024-08-23T05:30:28.347632Z",
+     "iopub.status.idle": "2024-08-23T05:30:35.618833Z",
+     "shell.execute_reply": "2024-08-23T05:30:35.618279Z"
     }
    },
    "outputs": [
@@ -1143,7 +1145,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -1161,16 +1163,17 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      ".... \r\n"
+      ".... \r\n",
+      "... eqm \r\n",
+      "MST ERR Job file = 'eqm.jobs', cache size =  1\r\n",
+      "MST ERR Initialize jobs from eqm.jobs"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "... eqm \r\n",
-      "MST ERR Job file = 'eqm.jobs', cache size =  1\r\n",
-      "MST ERR Initialize jobs from eqm.jobs\r\n",
+      "\r\n",
       "MST ERR Registered 1000 jobs.\r\n",
       "T00 ERR ... Requesting next job"
      ]
@@ -1182,7 +1185,7 @@
       "\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2024-8-16 5:15:31 Evaluating site 0\r\n",
+      "T00 ERR ... 2024-8-23 5:30:29 Evaluating site 0\r\n",
       "T00 ERR ... Running DFT"
      ]
     },
@@ -1208,8 +1211,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:33 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08\r\n",
-      "T00 ERR ... 2024-8-16 5:15:33 Calculating ESP at CHELPG grid points"
+      "T00 ERR ... 2024-8-23 5:30:31 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08\r\n",
+      "T00 ERR ... 2024-8-23 5:30:31 Calculating ESP at CHELPG grid points"
      ]
     },
     {
@@ -1217,8 +1220,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:34 Netcharge constrained to -0\r\n",
-      "T00 ERR ...  Sum of fitted charges: -4.16334e-17\r\n",
+      "T00 ERR ... 2024-8-23 5:30:32 Netcharge constrained to -0\r\n",
+      "T00 ERR ...  Sum of fitted charges: -5.55112e-17\r\n",
       "T00 ERR ...  RMSE of fit:  0.00116442\r\n",
       "T00 ERR ...  RRMSE of fit: 0.0678743\r\n",
       "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n",
@@ -1226,11 +1229,12 @@
       "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n",
       "\t\t dx = -0.5077 dy = +0.5280 dz = -0.4125 |d|^2 = +0.7067\r\n",
       "T00 ERR ... Written charges to MP_FILES/frame_0/n2s1/Methane_0_n2s1.mps\r\n",
-      "T00 ERR ... 2024-8-16 5:15:34 Finished evaluating site 0\r\n",
+      "T00 ERR ... 2024-8-23 5:30:32 Finished evaluating site 0\r\n",
       "T00 ERR ... Saving data to molecule_0.orb\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
-      "T00 ERR ... Requesting next job"
+      "T00 ERR ... Requesting next job\r\n",
+      "T00 ERR ... Assign jobs from stack"
      ]
     },
     {
@@ -1238,9 +1242,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 1\r\n",
-      "T00 ERR ... 2024-8-16 5:15:34 Evaluating site 1\r\n",
+      "T00 ERR ... 2024-8-23 5:30:32 Evaluating site 1\r\n",
       "T00 ERR ... Running DFT"
      ]
     },
@@ -1266,8 +1269,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:37 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n",
-      "T00 ERR ... 2024-8-16 5:15:37 Calculating ESP at CHELPG grid points"
+      "T00 ERR ... 2024-8-23 5:30:34 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n",
+      "T00 ERR ... 2024-8-23 5:30:34 Calculating ESP at CHELPG grid points"
      ]
     },
     {
@@ -1275,8 +1278,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:38 Netcharge constrained to -0\r\n",
-      "T00 ERR ...  Sum of fitted charges: -1.66533e-16\r\n",
+      "T00 ERR ... 2024-8-23 5:30:35 Netcharge constrained to -0\r\n",
+      "T00 ERR ...  Sum of fitted charges: -2.77556e-16\r\n",
       "T00 ERR ...  RMSE of fit:  0.00114403\r\n",
       "T00 ERR ...  RRMSE of fit: 0.0642009\r\n",
       "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n",
@@ -1284,22 +1287,14 @@
       "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n",
       "\t\t dx = -0.5741 dy = -0.1919 dz = -0.6258 |d|^2 = +0.7581\r\n",
       "T00 ERR ... Written charges to MP_FILES/frame_0/n2s1/Methane_1_n2s1.mps\r\n",
-      "T00 ERR ... 2024-8-16 5:15:38 Finished evaluating site 1\r\n",
+      "T00 ERR ... 2024-8-23 5:30:35 Finished evaluating site 1\r\n",
       "T00 ERR ... Saving data to molecule_1.orb\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
-      "T00 ERR ... Assign jobs from stack"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
+      "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Sync did not yield any new jobs.\r\n",
-      "T00 ERR ... Next job: ID = - (none available)\r\n",
-      "MST ERR Assign jobs from stack"
+      "T00 ERR ... Next job: ID = - (none available)"
      ]
     },
     {
@@ -1307,6 +1302,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
+      "MST ERR Assign jobs from stack\r\n",
       "Changes have not been written to state file.\r\n"
      ]
     }
@@ -1342,10 +1338,10 @@
    "execution_count": 15,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:38.383163Z",
-     "iopub.status.busy": "2024-08-16T05:15:38.382951Z",
-     "iopub.status.idle": "2024-08-16T05:15:38.494244Z",
-     "shell.execute_reply": "2024-08-16T05:15:38.493683Z"
+     "iopub.execute_input": "2024-08-23T05:30:35.621986Z",
+     "iopub.status.busy": "2024-08-23T05:30:35.621781Z",
+     "iopub.status.idle": "2024-08-23T05:30:35.732626Z",
+     "shell.execute_reply": "2024-08-23T05:30:35.732138Z"
     }
    },
    "outputs": [
@@ -1398,10 +1394,10 @@
    "execution_count": 16,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:38.497260Z",
-     "iopub.status.busy": "2024-08-16T05:15:38.497046Z",
-     "iopub.status.idle": "2024-08-16T05:15:39.458379Z",
-     "shell.execute_reply": "2024-08-16T05:15:39.457758Z"
+     "iopub.execute_input": "2024-08-23T05:30:35.735315Z",
+     "iopub.status.busy": "2024-08-23T05:30:35.735124Z",
+     "iopub.status.idle": "2024-08-23T05:30:36.725811Z",
+     "shell.execute_reply": "2024-08-23T05:30:36.725169Z"
     }
    },
    "outputs": [
@@ -1416,7 +1412,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1434,7 +1430,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      ".... \r\n",
+      ".... \r\n"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
       "... iqm \r\n",
       "... ... Writing job file iqm.jobs"
      ]
@@ -1465,10 +1467,10 @@
    "execution_count": 17,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:39.461252Z",
-     "iopub.status.busy": "2024-08-16T05:15:39.461036Z",
-     "iopub.status.idle": "2024-08-16T05:15:39.709279Z",
-     "shell.execute_reply": "2024-08-16T05:15:39.708607Z"
+     "iopub.execute_input": "2024-08-23T05:30:36.728839Z",
+     "iopub.status.busy": "2024-08-23T05:30:36.728436Z",
+     "iopub.status.idle": "2024-08-23T05:30:36.975207Z",
+     "shell.execute_reply": "2024-08-23T05:30:36.974615Z"
     }
    },
    "outputs": [],
@@ -1489,10 +1491,10 @@
    "execution_count": 18,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:39.712403Z",
-     "iopub.status.busy": "2024-08-16T05:15:39.711949Z",
-     "iopub.status.idle": "2024-08-16T05:15:45.591029Z",
-     "shell.execute_reply": "2024-08-16T05:15:45.590467Z"
+     "iopub.execute_input": "2024-08-23T05:30:36.978023Z",
+     "iopub.status.busy": "2024-08-23T05:30:36.977826Z",
+     "iopub.status.idle": "2024-08-23T05:30:42.778813Z",
+     "shell.execute_reply": "2024-08-23T05:30:42.778219Z"
     }
    },
    "outputs": [
@@ -1507,7 +1509,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1554,7 +1556,7 @@
      "text": [
       "\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2024-8-16 5:15:41 Evaluating pair 0 [0:1] out of 21093\r\n",
+      "T00 ERR ... 2024-8-23 5:30:38 Evaluating pair 0 [0:1] out of 21093\r\n",
       "T00 ERR ... Running DFT"
      ]
     },
@@ -1576,15 +1578,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... Running BSECoupling"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:44 Finished evaluating pair 0:1\r\n",
+      "T00 ERR ... Running BSECoupling\r\n",
+      "T00 ERR ... 2024-8-23 5:30:41 Finished evaluating pair 0:1\r\n",
       "T00 ERR ... Orb file is not saved according to options \r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -1641,10 +1636,10 @@
    "execution_count": 19,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:45.594043Z",
-     "iopub.status.busy": "2024-08-16T05:15:45.593829Z",
-     "iopub.status.idle": "2024-08-16T05:15:47.023802Z",
-     "shell.execute_reply": "2024-08-16T05:15:47.023244Z"
+     "iopub.execute_input": "2024-08-23T05:30:42.781499Z",
+     "iopub.status.busy": "2024-08-23T05:30:42.781291Z",
+     "iopub.status.idle": "2024-08-23T05:30:44.203029Z",
+     "shell.execute_reply": "2024-08-23T05:30:44.202396Z"
     }
    },
    "outputs": [
@@ -1659,7 +1654,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1729,10 +1724,10 @@
    "execution_count": 20,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:47.027370Z",
-     "iopub.status.busy": "2024-08-16T05:15:47.026970Z",
-     "iopub.status.idle": "2024-08-16T05:15:47.981844Z",
-     "shell.execute_reply": "2024-08-16T05:15:47.981192Z"
+     "iopub.execute_input": "2024-08-23T05:30:44.205818Z",
+     "iopub.status.busy": "2024-08-23T05:30:44.205619Z",
+     "iopub.status.idle": "2024-08-23T05:30:45.159762Z",
+     "shell.execute_reply": "2024-08-23T05:30:45.159233Z"
     }
    },
    "outputs": [
@@ -1747,7 +1742,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iexcitoncl\r\n",
@@ -1795,10 +1790,10 @@
    "execution_count": 21,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:47.984708Z",
-     "iopub.status.busy": "2024-08-16T05:15:47.984495Z",
-     "iopub.status.idle": "2024-08-16T05:15:48.095861Z",
-     "shell.execute_reply": "2024-08-16T05:15:48.095304Z"
+     "iopub.execute_input": "2024-08-23T05:30:45.162348Z",
+     "iopub.status.busy": "2024-08-23T05:30:45.162154Z",
+     "iopub.status.idle": "2024-08-23T05:30:45.273987Z",
+     "shell.execute_reply": "2024-08-23T05:30:45.273391Z"
     }
    },
    "outputs": [
@@ -1840,10 +1835,10 @@
    "execution_count": 22,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:48.099133Z",
-     "iopub.status.busy": "2024-08-16T05:15:48.098723Z",
-     "iopub.status.idle": "2024-08-16T05:15:50.771705Z",
-     "shell.execute_reply": "2024-08-16T05:15:50.771155Z"
+     "iopub.execute_input": "2024-08-23T05:30:45.276926Z",
+     "iopub.status.busy": "2024-08-23T05:30:45.276552Z",
+     "iopub.status.idle": "2024-08-23T05:30:47.896403Z",
+     "shell.execute_reply": "2024-08-23T05:30:47.895860Z"
     }
    },
    "outputs": [
@@ -1858,7 +1853,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iexcitoncl\r\n",
@@ -1911,7 +1906,7 @@
      "text": [
       "\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2024-8-16 5:15:49 Evaluating pair 0 [0:2]\r\n",
+      "T00 ERR ... 2024-8-23 5:30:46 Evaluating pair 0 [0:2]\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job"
@@ -1962,10 +1957,10 @@
    "execution_count": 23,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:50.774852Z",
-     "iopub.status.busy": "2024-08-16T05:15:50.774603Z",
-     "iopub.status.idle": "2024-08-16T05:15:52.267152Z",
-     "shell.execute_reply": "2024-08-16T05:15:52.266586Z"
+     "iopub.execute_input": "2024-08-23T05:30:47.899209Z",
+     "iopub.status.busy": "2024-08-23T05:30:47.898804Z",
+     "iopub.status.idle": "2024-08-23T05:30:49.371656Z",
+     "shell.execute_reply": "2024-08-23T05:30:49.371031Z"
     }
    },
    "outputs": [
@@ -1980,7 +1975,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iexcitoncl\r\n",
@@ -2043,10 +2038,10 @@
    "execution_count": 24,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:52.270490Z",
-     "iopub.status.busy": "2024-08-16T05:15:52.270092Z",
-     "iopub.status.idle": "2024-08-16T05:15:53.057911Z",
-     "shell.execute_reply": "2024-08-16T05:15:53.057251Z"
+     "iopub.execute_input": "2024-08-23T05:30:49.374423Z",
+     "iopub.status.busy": "2024-08-23T05:30:49.374213Z",
+     "iopub.status.idle": "2024-08-23T05:30:50.162006Z",
+     "shell.execute_reply": "2024-08-23T05:30:50.161463Z"
     }
    },
    "outputs": [
@@ -2061,7 +2056,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... ianalyze\r\n",
@@ -2114,10 +2109,10 @@
    "execution_count": 25,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:53.061211Z",
-     "iopub.status.busy": "2024-08-16T05:15:53.060812Z",
-     "iopub.status.idle": "2024-08-16T05:15:53.172378Z",
-     "shell.execute_reply": "2024-08-16T05:15:53.171749Z"
+     "iopub.execute_input": "2024-08-23T05:30:50.165098Z",
+     "iopub.status.busy": "2024-08-23T05:30:50.164635Z",
+     "iopub.status.idle": "2024-08-23T05:30:50.275944Z",
+     "shell.execute_reply": "2024-08-23T05:30:50.275322Z"
     }
    },
    "outputs": [
@@ -2188,10 +2183,10 @@
    "execution_count": 26,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:53.175151Z",
-     "iopub.status.busy": "2024-08-16T05:15:53.174942Z",
-     "iopub.status.idle": "2024-08-16T05:15:54.067450Z",
-     "shell.execute_reply": "2024-08-16T05:15:54.066778Z"
+     "iopub.execute_input": "2024-08-23T05:30:50.278776Z",
+     "iopub.status.busy": "2024-08-23T05:30:50.278398Z",
+     "iopub.status.idle": "2024-08-23T05:30:51.177089Z",
+     "shell.execute_reply": "2024-08-23T05:30:51.176444Z"
     }
    },
    "outputs": [
@@ -2206,7 +2201,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -2261,10 +2256,10 @@
    "execution_count": 27,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:15:54.070565Z",
-     "iopub.status.busy": "2024-08-16T05:15:54.070351Z",
-     "iopub.status.idle": "2024-08-16T05:16:34.533342Z",
-     "shell.execute_reply": "2024-08-16T05:16:34.532653Z"
+     "iopub.execute_input": "2024-08-23T05:30:51.180577Z",
+     "iopub.status.busy": "2024-08-23T05:30:51.180192Z",
+     "iopub.status.idle": "2024-08-23T05:31:31.836068Z",
+     "shell.execute_reply": "2024-08-23T05:31:31.835536Z"
     }
    },
    "outputs": [
@@ -2279,7 +2274,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -2331,7 +2326,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... Next job: ID = 0=> [ 0%] "
+      "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
+      "T00 ERR ...  Regions created\r\n",
+      "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -1.39927e+14\r\n",
+      "T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.09315e-15\r\n",
+      "T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.86711e-15\r\n",
+      "T00 ERR ... 2024-8-23 5:30:52 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb"
      ]
     },
     {
@@ -2339,30 +2339,25 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ...  Regions created\r\n",
-      "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -1.40672e+14\r\n",
-      "T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.09315e-15\r\n",
-      "T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.86711e-15\r\n",
-      "T00 ERR ... 2024-8-16 5:15:55 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
-      "T00 ERR ... 2024-8-16 5:15:55 --Inter Region SCF Iteration 1 of 50\r\n",
-      "T00 ERR ... 2024-8-16 5:15:55 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-16 5:15:55 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:15:55 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:30:52 --Inter Region SCF Iteration 1 of 50\r\n",
+      "T00 ERR ... 2024-8-23 5:30:52 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-23 5:30:52 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:30:52 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-16 5:15:55 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-16 5:15:55 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-23 5:30:52 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-23 5:30:52 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-8-16 5:15:55 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-8-16 5:15:55 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-8-16 5:15:55 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-8-16 5:15:55 Smallest value of AOOverlap matrix is 0.0336407\r\n",
-      "T00 ERR ... 2024-8-16 5:15:55 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:15:55 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-23 5:30:52 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-8-23 5:30:52 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-8-23 5:30:52 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-8-23 5:30:52 Smallest value of AOOverlap matrix is 0.0336407\r\n",
+      "T00 ERR ... 2024-8-23 5:30:52 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:30:52 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -2372,10 +2367,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-8-16 5:15:55 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-16 5:15:55 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:15:55 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-8-16 5:15:55 1350 External sites\r\n",
+      "T00 ERR ... 2024-8-23 5:30:52 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-23 5:30:52 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:30:52 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-8-23 5:30:52 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0000 +0.0000 +0.0000\r\n",
@@ -2435,12 +2430,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:55 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:15:55 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-8-16 5:15:55 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-8-16 5:15:55 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-8-16 5:15:55 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-16 5:15:55 Calculating atom density for C"
+      "T00 ERR ... 2024-8-23 5:30:52 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:30:52 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-8-23 5:30:52 Using hybrid functional with alpha=0.25"
      ]
     },
     {
@@ -2448,7 +2440,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:56 Calculating atom density for H"
+      "T00 ERR ... 2024-8-23 5:30:52 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-8-23 5:30:52 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-23 5:30:52 Calculating atom density for C"
      ]
     },
     {
@@ -2456,10 +2450,18 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:56 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-23 5:30:53 Calculating atom density for H"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-23 5:30:53 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:15:56 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-23 5:30:53 Iteration 1 of 100"
      ]
     },
     {
@@ -2467,11 +2469,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:56 Total Energy -40.1570486273\r\n",
-      "T00 ERR ... 2024-8-16 5:15:56 DIIs error 0.219689889334\r\n",
-      "T00 ERR ... 2024-8-16 5:15:56 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-23 5:30:53 Total Energy -40.1570486273\r\n",
+      "T00 ERR ... 2024-8-23 5:30:53 DIIs error 0.219689889334\r\n",
+      "T00 ERR ... 2024-8-23 5:30:53 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:15:56 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-23 5:30:53 Iteration 2 of 100"
      ]
     },
     {
@@ -2479,11 +2481,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:56 Total Energy -40.1929958671\r\n",
-      "T00 ERR ... 2024-8-16 5:15:56 DIIs error 0.128777833988\r\n",
-      "T00 ERR ... 2024-8-16 5:15:56 Delta Etot -0.0359472398464\r\n",
+      "T00 ERR ... 2024-8-23 5:30:53 Total Energy -40.1929958671\r\n",
+      "T00 ERR ... 2024-8-23 5:30:53 DIIs error 0.128777833988\r\n",
+      "T00 ERR ... 2024-8-23 5:30:53 Delta Etot -0.0359472398464\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:15:56 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-23 5:30:53 Iteration 3 of 100"
      ]
     },
     {
@@ -2491,11 +2493,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:56 Total Energy -40.209483865\r\n",
-      "T00 ERR ... 2024-8-16 5:15:56 DIIs error 0.0793411431108\r\n",
-      "T00 ERR ... 2024-8-16 5:15:56 Delta Etot -0.016487997892\r\n",
+      "T00 ERR ... 2024-8-23 5:30:53 Total Energy -40.209483865\r\n",
+      "T00 ERR ... 2024-8-23 5:30:53 DIIs error 0.0793411431108\r\n",
+      "T00 ERR ... 2024-8-23 5:30:53 Delta Etot -0.016487997892\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:15:56 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-23 5:30:53 Iteration 4 of 100"
      ]
     },
     {
@@ -2503,11 +2505,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:56 Total Energy -40.2401676261\r\n",
-      "T00 ERR ... 2024-8-16 5:15:56 DIIs error 0.0296047735871\r\n",
-      "T00 ERR ... 2024-8-16 5:15:56 Delta Etot -0.03068376106\r\n",
+      "T00 ERR ... 2024-8-23 5:30:53 Total Energy -40.2401676261\r\n",
+      "T00 ERR ... 2024-8-23 5:30:53 DIIs error 0.0296047735871\r\n",
+      "T00 ERR ... 2024-8-23 5:30:53 Delta Etot -0.03068376106\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:15:56 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-23 5:30:53 Iteration 5 of 100"
      ]
     },
     {
@@ -2515,11 +2517,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:56 Total Energy -40.24006075\r\n",
-      "T00 ERR ... 2024-8-16 5:15:56 DIIs error 0.0311802824608\r\n",
-      "T00 ERR ... 2024-8-16 5:15:56 Delta Etot 0.000106876037705\r\n",
+      "T00 ERR ... 2024-8-23 5:30:53 Total Energy -40.24006075\r\n",
+      "T00 ERR ... 2024-8-23 5:30:53 DIIs error 0.0311802824608\r\n",
+      "T00 ERR ... 2024-8-23 5:30:53 Delta Etot 0.000106876037677\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:15:56 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-23 5:30:53 Iteration 6 of 100"
      ]
     },
     {
@@ -2527,11 +2529,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:56 Total Energy -40.2424135955\r\n",
-      "T00 ERR ... 2024-8-16 5:15:56 DIIs error 0.000315586011673\r\n",
-      "T00 ERR ... 2024-8-16 5:15:56 Delta Etot -0.00235284545873\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Total Energy -40.2424135955\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 DIIs error 0.000315586011662\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Delta Etot -0.00235284545869\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:15:56 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-23 5:30:54 Iteration 7 of 100"
      ]
     },
     {
@@ -2539,11 +2541,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Total Energy -40.2424138448\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 DIIs error 2.08700287378e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Delta Etot -2.49285413645e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Total Energy -40.2424138448\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 DIIs error 2.08700287344e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Delta Etot -2.49285449172e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-23 5:30:54 Iteration 8 of 100"
      ]
     },
     {
@@ -2551,11 +2553,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Total Energy -40.242413845\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 DIIs error 1.08550543591e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Delta Etot -2.62254218342e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Total Energy -40.242413845\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 DIIs error 1.08550543547e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Delta Etot -2.62247112914e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-23 5:30:54 Iteration 9 of 100"
      ]
     },
     {
@@ -2563,11 +2565,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Total Energy -40.2424138454\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 DIIs error 3.00317802523e-06\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Delta Etot -4.09741574003e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Total Energy -40.2424138454\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 DIIs error 3.0031780227e-06\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Delta Etot -4.09769995713e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-23 5:30:54 Iteration 10 of 100"
      ]
     },
     {
@@ -2575,11 +2577,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 DIIs error 8.25971397501e-07\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Delta Etot -3.22302184941e-11\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 DIIs error 8.25971417545e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Delta Etot -3.22586402035e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-23 5:30:54 Iteration 11 of 100"
      ]
     },
     {
@@ -2587,13 +2589,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 DIIs error 1.3169203583e-09\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Delta Etot -2.55795384874e-12\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Total Energy has converged to -2.55795385e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692036e-09\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Final Single Point Energy -40.2424138455 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Final Local Exc contribution -5.18435611699 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Final Non Local Ex contribution -1.63928269767 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 DIIs error 1.31693216492e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Delta Etot -2.48689957516e-12\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Total Energy has converged to -2.48689958e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31693216e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Final Single Point Energy -40.2424138455 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Final Local Exc contribution -5.18435611699 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Final Non Local Ex contribution -1.63928269767 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1489317519\r\n",
@@ -2612,22 +2614,15 @@
       "T00 ERR ...     13      0   +1.0860845419\r\n",
       "T00 ERR ...     14      0   +1.0887857975\r\n",
       "T00 ERR ...     15      0   +1.0898327458\r\n",
-      "T00 ERR ...     16      0   +1.7110608067"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Electric Dipole is[e*bohr]:\r\n",
-      "\t\t dx=0.00699744426793\r\n",
+      "T00 ERR ...     16      0   +1.7110608067\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Electric Dipole is[e*bohr]:\r\n",
+      "\t\t dx=0.00699744426794\r\n",
       "\t\t dy=0.00987002179614\r\n",
-      "\t\t dz=-0.00920995433495\r\n",
+      "\t\t dz=-0.00920995433494\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 DFT calculation took 1.81277318 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Evaluating interaction between polarregion 1 and qmregion 0"
+      "T00 ERR ... 2024-8-23 5:30:54 DFT calculation took 1.826558467 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Evaluating interaction between polarregion 1 and qmregion 0"
      ]
     },
     {
@@ -2635,8 +2630,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Starting Solving for classical polarization with 1380 degrees of freedom."
+      "T00 ERR ... 2024-8-23 5:30:54 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Starting Solving for classical polarization with 1380 degrees of freedom."
      ]
     },
     {
@@ -2644,12 +2639,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 CG: #iterations: 6, estimated error: 2.00536304568e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 CG: #iterations: 6, estimated error: 2.00536304568e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0006100905345\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.0003001749197\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Writing checkpoint to checkpoint_iter_1.hdf5"
+      "T00 ERR ... 2024-8-23 5:30:54 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Writing checkpoint to checkpoint_iter_1.hdf5"
      ]
     },
     {
@@ -2658,27 +2653,34 @@
      "text": [
       "\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=-40.24241385 RMS Dmat=0.1635648179 MaxDmat=2.034289803\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 --Total Energy all regions -40.24211367\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 --Inter Region SCF Iteration 2 of 50\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 --Total Energy all regions -40.24211367\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 --Inter Region SCF Iteration 2 of 50\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Loaded DFT Basis Set 3-21G with 17 functions"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -2688,10 +2690,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 1350 External sites\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0023 -0.0026 -0.0071\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0017 -0.0006 -0.0018\r\n",
@@ -2751,12 +2753,19 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-16 5:15:57 Calculating atom density for C"
+      "T00 ERR ... 2024-8-23 5:30:54 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-8-23 5:30:54 Using hybrid functional with alpha=0.25"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-23 5:30:55 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-8-23 5:30:55 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-23 5:30:55 Calculating atom density for C"
      ]
     },
     {
@@ -2764,7 +2773,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:58 Calculating atom density for H"
+      "T00 ERR ... 2024-8-23 5:30:55 Calculating atom density for H"
      ]
     },
     {
@@ -2772,10 +2781,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:58 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-23 5:30:55 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:15:58 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-23 5:30:55 Iteration 1 of 100"
      ]
     },
     {
@@ -2783,11 +2792,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:58 Total Energy -40.1612611508\r\n",
-      "T00 ERR ... 2024-8-16 5:15:58 DIIs error 0.219710694807\r\n",
-      "T00 ERR ... 2024-8-16 5:15:58 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-23 5:30:55 Total Energy -40.1612611508\r\n",
+      "T00 ERR ... 2024-8-23 5:30:55 DIIs error 0.219710694807\r\n",
+      "T00 ERR ... 2024-8-23 5:30:55 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:15:58 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-23 5:30:55 Iteration 2 of 100"
      ]
     },
     {
@@ -2795,11 +2804,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:58 Total Energy -40.1972265256\r\n",
-      "T00 ERR ... 2024-8-16 5:15:58 DIIs error 0.128786956338\r\n",
-      "T00 ERR ... 2024-8-16 5:15:58 Delta Etot -0.0359653748476\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.1972265256\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 DIIs error 0.128786956338\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 Delta Etot -0.0359653748475\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:15:58 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-23 5:30:56 Iteration 3 of 100"
      ]
     },
     {
@@ -2807,11 +2816,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:58 Total Energy -40.2137233083\r\n",
-      "T00 ERR ... 2024-8-16 5:15:58 DIIs error 0.0793434828999\r\n",
-      "T00 ERR ... 2024-8-16 5:15:58 Delta Etot -0.0164967826908\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2137233083\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 DIIs error 0.0793434828999\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 Delta Etot -0.0164967826907\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:15:58 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-23 5:30:56 Iteration 4 of 100"
      ]
     },
     {
@@ -2819,11 +2828,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Total Energy -40.2444216105\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 DIIs error 0.0296179574865\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Delta Etot -0.0306983021701\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2444216105\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 DIIs error 0.0296179574865\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 Delta Etot -0.0306983021702\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-23 5:30:56 Iteration 5 of 100"
      ]
     },
     {
@@ -2831,11 +2840,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Total Energy -40.2443154623\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 DIIs error 0.0311898024755\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Delta Etot 0.000106148163262\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2443154623\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 DIIs error 0.0311898024755\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 Delta Etot 0.00010614816334\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-23 5:30:56 Iteration 6 of 100"
      ]
     },
     {
@@ -2843,11 +2852,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Total Energy -40.2466692301\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 DIIs error 0.000313153880552\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Delta Etot -0.00235376778968\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2466692301\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 DIIs error 0.000313153880575\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 Delta Etot -0.00235376778969\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-23 5:30:56 Iteration 7 of 100"
      ]
     },
     {
@@ -2855,11 +2864,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Total Energy -40.2466694754\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 DIIs error 2.08661333367e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Delta Etot -2.45326233994e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2466694754\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 DIIs error 2.08661333247e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 Delta Etot -2.45326290838e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-23 5:30:56 Iteration 8 of 100"
      ]
     },
     {
@@ -2867,11 +2876,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Total Energy -40.2466694757\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 DIIs error 1.08473658737e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Delta Etot -2.62829757958e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2466694757\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 DIIs error 1.08473658479e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 Delta Etot -2.62843968812e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-23 5:30:56 Iteration 9 of 100"
      ]
     },
     {
@@ -2879,11 +2888,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Total Energy -40.2466694761\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 DIIs error 3.00633341135e-06\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Delta Etot -4.08824973874e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2466694761\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 DIIs error 3.00633336758e-06\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 Delta Etot -4.08817868447e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-23 5:30:56 Iteration 10 of 100"
      ]
     },
     {
@@ -2891,11 +2900,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Total Energy -40.2466694761\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 DIIs error 8.27826944924e-07\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Delta Etot -3.25144355884e-11\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2466694761\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 DIIs error 8.27826934432e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 Delta Etot -3.2486013879e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-23 5:30:56 Iteration 11 of 100"
      ]
     },
     {
@@ -2903,13 +2912,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Total Energy -40.2466694761\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 DIIs error 1.32054244924e-09\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Delta Etot -2.4797941478e-12\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Total Energy has converged to -2.47979415e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32054245e-09\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Final Single Point Energy -40.2466694761 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Final Local Exc contribution -5.18438664646 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Final Non Local Ex contribution -1.63929070408 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 Total Energy -40.2466694761\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 DIIs error 1.32054855636e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 Delta Etot -2.4797941478e-12\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 Total Energy has converged to -2.47979415e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32054856e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 Final Single Point Energy -40.2466694761 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 Final Local Exc contribution -5.18438664646 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 Final Non Local Ex contribution -1.63929070408 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1492575683\r\n",
@@ -2929,23 +2938,14 @@
       "T00 ERR ...     14      0   +1.0885046099\r\n",
       "T00 ERR ...     15      0   +1.0894811770\r\n",
       "T00 ERR ...     16      0   +1.7107222299\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Electric Dipole is[e*bohr]:\r\n",
-      "\t\t dx=0.00685376198586\r\n",
-      "\t\t dy=0.0092344596333\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 Electric Dipole is[e*bohr]:\r\n",
+      "\t\t dx=0.00685376198585\r\n",
+      "\t\t dy=0.00923445963331\r\n",
       "\t\t dz=-0.00815833189802\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 DFT calculation took 1.812964706 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Evaluating interaction between polarregion 1 and qmregion 0"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Starting Solving for classical polarization with 1380 degrees of freedom."
+      "T00 ERR ... 2024-8-23 5:30:56 DFT calculation took 1.834041186 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:30:56 Evaluating interaction between polarregion 1 and qmregion 0"
      ]
     },
     {
@@ -2953,12 +2953,14 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 CG: #iterations: 2, estimated error: 3.22550455152e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:30:57 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:30:57 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-23 5:30:57 CG: #iterations: 2, estimated error: 3.22550455177e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0006099814217\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.0003002840325\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-8-16 5:15:59 Writing checkpoint to checkpoint_iter_2.hdf5"
+      "T00 ERR ... 2024-8-23 5:30:57 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:30:57 Writing checkpoint to checkpoint_iter_2.hdf5"
      ]
     },
     {
@@ -2966,28 +2968,28 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=-0.004255630639 RMS Dmat=9.662261106e-05 MaxDmat=0.0005641721304\r\n",
-      "T00 ERR ... 2024-8-16 5:16:0 Region:polarregion 1 is converged deltaE=1.091127553e-07\r\n",
-      "T00 ERR ... 2024-8-16 5:16:0 --Total Energy all regions -40.24636919\r\n",
-      "T00 ERR ... 2024-8-16 5:16:0 --Inter Region SCF Iteration 3 of 50\r\n",
-      "T00 ERR ... 2024-8-16 5:16:0 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-16 5:16:0 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:0 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=-0.004255630639 RMS Dmat=9.662261107e-05 MaxDmat=0.0005641721304\r\n",
+      "T00 ERR ... 2024-8-23 5:30:57 Region:polarregion 1 is converged deltaE=1.091127553e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:30:57 --Total Energy all regions -40.24636919\r\n",
+      "T00 ERR ... 2024-8-23 5:30:57 --Inter Region SCF Iteration 3 of 50\r\n",
+      "T00 ERR ... 2024-8-23 5:30:57 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-23 5:30:57 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:30:57 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-16 5:16:0 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-16 5:16:0 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-23 5:30:57 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-23 5:30:57 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-8-16 5:16:0 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-8-16 5:16:0 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-8-16 5:16:0 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-8-16 5:16:0 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-8-16 5:16:0 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:16:0 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-23 5:30:57 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-8-23 5:30:57 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-8-23 5:30:57 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-8-23 5:30:57 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-8-23 5:30:57 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:30:57 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -2996,18 +2998,11 @@
       "T00 ERR ... \t\t Deleting oldest element from DIIS hist\r\n",
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
-      "T00 ERR ... \t\t Mixing Parameter alpha: 0.7"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:0 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-16 5:16:0 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:0 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-8-16 5:16:0 1350 External sites\r\n",
+      "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
+      "T00 ERR ... 2024-8-23 5:30:57 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-23 5:30:57 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:30:57 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-8-23 5:30:57 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0023 -0.0026 -0.0071\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0017 -0.0006 -0.0018\r\n",
@@ -3067,19 +3062,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:0 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:16:0 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-8-16 5:16:0 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-8-16 5:16:0 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:0 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-16 5:16:0 Calculating atom density for C"
+      "T00 ERR ... 2024-8-23 5:30:57 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:30:57 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-8-23 5:30:57 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-8-23 5:30:57 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-8-23 5:30:57 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-23 5:30:57 Calculating atom density for C"
      ]
     },
     {
@@ -3087,7 +3075,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:0 Calculating atom density for H"
+      "T00 ERR ... 2024-8-23 5:30:57 Calculating atom density for H"
      ]
     },
     {
@@ -3095,10 +3083,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:0 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:0 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-23 5:30:58 Iteration 1 of 100"
      ]
     },
     {
@@ -3106,11 +3094,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.1612759261\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 DIIs error 0.219710748579\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.1612759261\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 DIIs error 0.219710748579\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-23 5:30:58 Iteration 2 of 100"
      ]
     },
     {
@@ -3118,11 +3106,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.197241349\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 DIIs error 0.128786978886\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Delta Etot -0.0359654229422\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.197241349\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 DIIs error 0.128786978886\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 Delta Etot -0.0359654229422\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-23 5:30:58 Iteration 3 of 100"
      ]
     },
     {
@@ -3130,11 +3118,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.2137381549\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 DIIs error 0.079343488077\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Delta Etot -0.0164968058628\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.2137381549\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 DIIs error 0.079343488077\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 Delta Etot -0.0164968058627\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-23 5:30:58 Iteration 4 of 100"
      ]
     },
     {
@@ -3142,11 +3130,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.2444364958\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 DIIs error 0.0296179019705\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Delta Etot -0.0306983409319\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.2444364958\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 DIIs error 0.0296179019705\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 Delta Etot -0.030698340932\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-23 5:30:58 Iteration 5 of 100"
      ]
     },
     {
@@ -3154,11 +3142,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.2443303494\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 DIIs error 0.0311897389336\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Delta Etot 0.000106146392682\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.2443303494\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 DIIs error 0.0311897389336\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 Delta Etot 0.000106146392682\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-23 5:30:58 Iteration 6 of 100"
      ]
     },
     {
@@ -3166,11 +3154,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.2466841197\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 DIIs error 0.000313148403363\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Delta Etot -0.00235377025965\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.2466841197\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 DIIs error 0.000313148403256\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 Delta Etot -0.00235377025965\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-23 5:30:58 Iteration 7 of 100"
      ]
     },
     {
@@ -3178,11 +3166,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.246684365\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 DIIs error 2.08661170547e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Delta Etot -2.45316741143e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.246684365\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 DIIs error 2.08661170553e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 Delta Etot -2.45316712721e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-23 5:30:58 Iteration 8 of 100"
      ]
     },
     {
@@ -3190,11 +3178,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.2466843652\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 DIIs error 1.08473724786e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Delta Etot -2.62744492829e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.2466843652\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 DIIs error 1.08473725038e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 Delta Etot -2.62751598257e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-23 5:30:58 Iteration 9 of 100"
      ]
     },
     {
@@ -3202,11 +3190,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.2466843657\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 DIIs error 3.0065768527e-06\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Delta Etot -4.08903133575e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.2466843657\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 DIIs error 3.0065769123e-06\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 Delta Etot -4.08881817293e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-23 5:30:58 Iteration 10 of 100"
      ]
     },
     {
@@ -3214,11 +3202,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.2466843657\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 DIIs error 8.27926684981e-07\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Delta Etot -3.24575921695e-11\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.2466843657\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 DIIs error 8.27926691957e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 Delta Etot -3.24291704601e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-23 5:30:58 Iteration 11 of 100"
      ]
     },
     {
@@ -3226,13 +3214,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Total Energy -40.2466843657\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 DIIs error 1.320493286e-09\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Delta Etot -2.50111042988e-12\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Total Energy has converged to -2.50111043e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32049329e-09\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Final Single Point Energy -40.2466843657 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Final Local Exc contribution -5.18438673299 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Final Non Local Ex contribution -1.6392907273 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 Total Energy -40.2466843657\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 DIIs error 1.32046896182e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 Delta Etot -2.55795384874e-12\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 Total Energy has converged to -2.55795385e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32046896e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 Final Single Point Energy -40.2466843657 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 Final Local Exc contribution -5.18438673299 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 Final Non Local Ex contribution -1.6392907273 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1492587942\r\n",
@@ -3252,14 +3240,14 @@
       "T00 ERR ...     14      0   +1.0885031086\r\n",
       "T00 ERR ...     15      0   +1.0894779289\r\n",
       "T00 ERR ...     16      0   +1.7107209314\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Electric Dipole is[e*bohr]:\r\n",
-      "\t\t dx=0.00684943426419\r\n",
-      "\t\t dy=0.00921442548665\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 Electric Dipole is[e*bohr]:\r\n",
+      "\t\t dx=0.0068494342642\r\n",
+      "\t\t dy=0.00921442548664\r\n",
       "\t\t dz=-0.00812527464213\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 DFT calculation took 1.819185092 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:1 Evaluating interaction between polarregion 1 and qmregion 0"
+      "T00 ERR ... 2024-8-23 5:30:58 DFT calculation took 1.816926246 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:30:58 Evaluating interaction between polarregion 1 and qmregion 0"
      ]
     },
     {
@@ -3267,7 +3255,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:2 Evaluating interaction between polarregion 1 and staticregion 2"
+      "T00 ERR ... 2024-8-23 5:30:59 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:30:59 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-23 5:30:59 CG: #iterations: 0, estimated error: 1.83589512931e-05"
      ]
     },
     {
@@ -3275,13 +3265,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:2 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:2 CG: #iterations: 0, estimated error: 1.8358951302e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0006099814189\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.0003002840353\r\n",
-      "T00 ERR ... 2024-8-16 5:16:2 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-8-16 5:16:2 Writing checkpoint to checkpoint_iter_3.hdf5"
+      "T00 ERR ... 2024-8-23 5:30:59 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:30:59 Writing checkpoint to checkpoint_iter_3.hdf5"
      ]
     },
     {
@@ -3289,47 +3277,47 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ...  Region:qmregion 0 is converged deltaE=-1.488956956e-05 RMS Dmat=2.039532386e-06 MaxDmat=1.056655172e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:2 Region:polarregion 1 is converged deltaE=2.832851798e-12\r\n",
-      "T00 ERR ... 2024-8-16 5:16:2 --Total Energy all regions -40.24638408\r\n",
-      "T00 ERR ... 2024-8-16 5:16:2 Job converged after 3 iterations.\r\n",
+      "T00 ERR ...  Region:qmregion 0 is converged deltaE=-1.488956959e-05 RMS Dmat=2.039532385e-06 MaxDmat=1.056655169e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:30:59 Region:polarregion 1 is converged deltaE=2.832835556e-12\r\n",
+      "T00 ERR ... 2024-8-23 5:30:59 --Total Energy all regions -40.24638408\r\n",
+      "T00 ERR ... 2024-8-23 5:30:59 Job converged after 3 iterations.\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Next job: ID = 1\r\n",
       "T00 ERR ... Initial state: s1\r\n",
-      "T00 ERR ... Using overlap filter with threshold 0.8"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
+      "T00 ERR ... Using overlap filter with threshold 0.8\r\n",
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n",
       "T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.093148125e-15\r\n",
       "T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.867107131e-15\r\n",
-      "T00 ERR ... 2024-8-16 5:16:2 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n",
-      "T00 ERR ... 2024-8-16 5:16:2 --Inter Region SCF Iteration 1 of 50\r\n",
-      "T00 ERR ... 2024-8-16 5:16:2 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-16 5:16:2 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:2 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:30:59 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n",
+      "T00 ERR ... 2024-8-23 5:30:59 --Inter Region SCF Iteration 1 of 50\r\n",
+      "T00 ERR ... 2024-8-23 5:30:59 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-23 5:30:59 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:30:59 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-16 5:16:2 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-16 5:16:2 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-23 5:30:59 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-23 5:30:59 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-8-16 5:16:2 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-8-16 5:16:2 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-8-16 5:16:2 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-8-16 5:16:2 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-8-16 5:16:2 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:16:2 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-23 5:30:59 Loaded DFT Basis Set 3-21G with 17 functions"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-23 5:30:59 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-8-23 5:30:59 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-8-23 5:30:59 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-8-23 5:30:59 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:30:59 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -3339,10 +3327,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-8-16 5:16:2 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-16 5:16:2 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:2 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-8-16 5:16:2 1350 External sites\r\n",
+      "T00 ERR ... 2024-8-23 5:30:59 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-23 5:30:59 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:30:59 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-8-23 5:30:59 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0000 +0.0000 +0.0000\r\n",
@@ -3402,9 +3390,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:2 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:16:2 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-8-16 5:16:2 Using hybrid functional with alpha=0.25"
+      "T00 ERR ... 2024-8-23 5:30:59 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:30:59 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-8-23 5:30:59 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-8-23 5:30:59 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -3412,9 +3401,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:2 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-8-16 5:16:2 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-16 5:16:2 Calculating atom density for C"
+      "T00 ERR ... 2024-8-23 5:30:59 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-23 5:30:59 Calculating atom density for C"
      ]
     },
     {
@@ -3422,7 +3410,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 Calculating atom density for H"
+      "T00 ERR ... 2024-8-23 5:31:0 Calculating atom density for H"
      ]
     },
     {
@@ -3430,10 +3418,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-23 5:31:0 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-23 5:31:0 Iteration 1 of 100"
      ]
     },
     {
@@ -3441,11 +3429,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.1570486273\r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 DIIs error 0.219689889334\r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:0 Total Energy -40.1570486273\r\n",
+      "T00 ERR ... 2024-8-23 5:31:0 DIIs error 0.219689889334\r\n",
+      "T00 ERR ... 2024-8-23 5:31:0 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-23 5:31:0 Iteration 2 of 100"
      ]
     },
     {
@@ -3453,11 +3441,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.1929958671\r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 DIIs error 0.128777833988\r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 Delta Etot -0.0359472398464\r\n",
+      "T00 ERR ... 2024-8-23 5:31:0 Total Energy -40.1929958671\r\n",
+      "T00 ERR ... 2024-8-23 5:31:0 DIIs error 0.128777833988\r\n",
+      "T00 ERR ... 2024-8-23 5:31:0 Delta Etot -0.0359472398464\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-23 5:31:0 Iteration 3 of 100"
      ]
     },
     {
@@ -3465,11 +3453,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.209483865\r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 DIIs error 0.0793411431108\r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 Delta Etot -0.0164879978921\r\n",
+      "T00 ERR ... 2024-8-23 5:31:0 Total Energy -40.209483865\r\n",
+      "T00 ERR ... 2024-8-23 5:31:0 DIIs error 0.0793411431108\r\n",
+      "T00 ERR ... 2024-8-23 5:31:0 Delta Etot -0.016487997892\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-23 5:31:0 Iteration 4 of 100"
      ]
     },
     {
@@ -3477,11 +3465,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.2401676261\r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 DIIs error 0.0296047735871\r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 Delta Etot -0.03068376106\r\n",
+      "T00 ERR ... 2024-8-23 5:31:0 Total Energy -40.2401676261\r\n",
+      "T00 ERR ... 2024-8-23 5:31:0 DIIs error 0.0296047735871\r\n",
+      "T00 ERR ... 2024-8-23 5:31:0 Delta Etot -0.03068376106\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-23 5:31:0 Iteration 5 of 100"
      ]
     },
     {
@@ -3489,11 +3477,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.24006075\r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 DIIs error 0.0311802824608\r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 Delta Etot 0.000106876037655\r\n",
+      "T00 ERR ... 2024-8-23 5:31:0 Total Energy -40.24006075\r\n",
+      "T00 ERR ... 2024-8-23 5:31:0 DIIs error 0.0311802824608\r\n",
+      "T00 ERR ... 2024-8-23 5:31:0 Delta Etot 0.000106876037712\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-23 5:31:0 Iteration 6 of 100"
      ]
     },
     {
@@ -3501,11 +3489,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.2424135955\r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 DIIs error 0.00031558601164\r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 Delta Etot -0.00235284545866\r\n",
+      "T00 ERR ... 2024-8-23 5:31:0 Total Energy -40.2424135955\r\n",
+      "T00 ERR ... 2024-8-23 5:31:0 DIIs error 0.000315586011653\r\n",
+      "T00 ERR ... 2024-8-23 5:31:0 Delta Etot -0.00235284545872\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-23 5:31:0 Iteration 7 of 100"
      ]
     },
     {
@@ -3513,11 +3501,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.2424138448\r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 DIIs error 2.08700287245e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 Delta Etot -2.49285406539e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:31:0 Total Energy -40.2424138448\r\n",
+      "T00 ERR ... 2024-8-23 5:31:0 DIIs error 2.08700287528e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:0 Delta Etot -2.49285385223e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-23 5:31:0 Iteration 8 of 100"
      ]
     },
     {
@@ -3525,11 +3513,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.242413845\r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 DIIs error 1.08550543518e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 Delta Etot -2.62261323769e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:0 Total Energy -40.242413845\r\n",
+      "T00 ERR ... 2024-8-23 5:31:0 DIIs error 1.08550543857e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:0 Delta Etot -2.62268429196e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-23 5:31:0 Iteration 9 of 100"
      ]
     },
     {
@@ -3537,11 +3525,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 Total Energy -40.2424138454\r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 DIIs error 3.00317799812e-06\r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 Delta Etot -4.09784206568e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Total Energy -40.2424138454\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 DIIs error 3.00317806015e-06\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Delta Etot -4.09769995713e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:3 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-23 5:31:1 Iteration 10 of 100"
      ]
     },
     {
@@ -3549,11 +3537,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 DIIs error 8.25971389491e-07\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Delta Etot -3.22444293488e-11\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 DIIs error 8.25971423483e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Delta Etot -3.21733750752e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-23 5:31:1 Iteration 11 of 100"
      ]
     },
     {
@@ -3561,13 +3549,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 DIIs error 1.31693045888e-09\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Delta Etot -2.54374299402e-12\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Total Energy has converged to -2.54374299e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31693046e-09\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Final Single Point Energy -40.2424138455 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Final Local Exc contribution -5.18435611699 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Final Non Local Ex contribution -1.63928269767 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 DIIs error 1.31693138893e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Delta Etot -2.56505927609e-12\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Total Energy has converged to -2.56505928e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31693139e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Final Single Point Energy -40.2424138455 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Final Local Exc contribution -5.18435611699 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Final Non Local Ex contribution -1.63928269767 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1489317519\r\n",
@@ -3587,17 +3575,17 @@
       "T00 ERR ...     14      0   +1.0887857975\r\n",
       "T00 ERR ...     15      0   +1.0898327458\r\n",
       "T00 ERR ...     16      0   +1.7110608067\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.00699744426793\r\n",
       "\t\t dy=0.00987002179615\r\n",
-      "\t\t dz=-0.00920995433496\r\n",
+      "\t\t dz=-0.00920995433495\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 DFT calculation took 1.816609874 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 DFT calculation took 1.813046212 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -3612,22 +3600,18 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-8-23 5:31:1 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Loaded Auxbasis Set aux-def2-svp"
      ]
     },
     {
@@ -3635,10 +3619,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Scissor shifting DFT energies by: 0 Hrt"
+      "T00 ERR ... 2024-8-23 5:31:1 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -3646,6 +3630,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215366 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1489 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5516\r\n",
@@ -3665,8 +3653,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0888 VXC = -0.3952 S-X = -0.1270 S-C = -0.1725 GWA = +1.1844\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0898 VXC = -0.3955 S-X = -0.1272 S-C = -0.1729 GWA = +1.1853\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7111 VXC = -0.3559 S-X = -0.1045 S-C = -0.0295 GWA = +1.9329\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.551641 DQP = -10.551825 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.825202 DQP = -0.825580 \r\n",
@@ -3685,23 +3673,30 @@
       "T00 ERR ...   Level =   14 PQP = +1.184423 DQP = +1.189876 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.185290 DQP = +1.289399 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.932946 DQP = +1.946737 \r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 GW calculation took 0.134141937 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4    0           20 \t 1.31e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4    1           35 \t 1.50e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4    2           50 \t 8.18e-04 \t 20.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4    3           61 \t 7.36e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4- Davidson ran for 0.007626162secs.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 GW calculation took 0.138146343 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1    0           20 \t 1.31e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1    1           35 \t 1.50e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1    2           50 \t 8.18e-04 \t 20.00% converged"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1    3           61 \t 7.36e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1- Davidson ran for 0.008870764secs.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.665683099747 eV  lamdba = +106.29 nm  = +23.0868  = -11.4212\r\n",
       "T00 ERR ...    \r\n",
@@ -3720,25 +3715,25 @@
       "T00 ERR ...   T =    8 Omega = +14.201880421708 eV  lamdba = +87.31 nm  = +22.8286  = -8.6267\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 53.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    9 Omega = +14.219654864024 eV  lamdba = +87.20 nm  = +22.8548  = -8.6351\r\n",
+      "T00 ERR ...   T =    9 Omega = +14.219654864025 eV  lamdba = +87.20 nm  = +22.8548  = -8.6351\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   10 Omega = +14.350510850864 eV  lamdba = +86.41 nm  = +22.8512  = -8.5007\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4    0           20 \t 1.27e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4    1           35 \t 1.28e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4    2           50 \t 9.49e-04 \t 50.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4    3           60 \t 3.43e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4- Davidson ran for 0.00782888secs.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1    0           20 \t 1.27e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1    1           35 \t 1.28e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1    2           50 \t 9.49e-04 \t 50.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1    3           60 \t 3.43e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1- Davidson ran for 0.008203251secs.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.885549497860 eV  lamdba = +89.30 nm  = +21.2565  = +1.0501  = -8.4211\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5170 dy = +0.4953 dz = -0.3960 |d|^2 = +0.6694 f = +0.2277\r\n",
@@ -3757,15 +3752,15 @@
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 58.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.611884246654 eV  lamdba = +84.86 nm  = +22.8232  = +0.2741  = -8.4854\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0014 dy = +0.0784 dz = +0.0871 |d|^2 = +0.0137 f = +0.0049\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0014 dy = -0.0784 dz = -0.0871 |d|^2 = +0.0137 f = +0.0049\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.625393269080 eV  lamdba = +84.78 nm  = +22.8467  = +0.2585  = -8.4797\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0126 dy = +0.0115 dz = +0.0046 |d|^2 = +0.0003 f = +0.0001\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0126 dy = -0.0115 dz = -0.0046 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.968897773932 eV  lamdba = +82.84 nm  = +22.8328  = +0.7085  = -8.5725\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0255 dy = +0.0025 dz = -0.0434 |d|^2 = +0.0025 f = +0.0009\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    8 Omega = +14.985587006340 eV  lamdba = +82.75 nm  = +22.8504  = +0.7057  = -8.5705\r\n",
+      "T00 ERR ...   S =    8 Omega = +14.985587006341 eV  lamdba = +82.75 nm  = +22.8504  = +0.7057  = -8.5705\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0094 dy = +0.0298 dz = +0.0090 |d|^2 = +0.0011 f = +0.0004\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +16.009228355993 eV  lamdba = +77.46 nm  = +23.1898  = +2.2410  = -9.4215\r\n",
@@ -3775,12 +3770,12 @@
       "T00 ERR ...   S =   10 Omega = +16.024580356910 eV  lamdba = +77.38 nm  = +23.2167  = +2.3086  = -9.5007\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0479 dy = +0.9550 dz = -0.2603 |d|^2 = +2.0780 f = +0.8158\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 BSE calculation took 0.017988253 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 BSE calculation took 0.01969829 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 GWBSE calculation finished \r\n",
       "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n",
       "T00 ERR ... No State found by tracker using last state: s1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1"
      ]
     },
@@ -3789,9 +3784,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 CG: #iterations: 6, estimated error: 2.1616342707e-05"
+      "T00 ERR ... 2024-8-23 5:31:1 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Starting Solving for classical polarization with 1380 degrees of freedom."
      ]
     },
     {
@@ -3799,11 +3793,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 CG: #iterations: 6, estimated error: 2.1616342707e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0001193903899\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001029655844\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Writing checkpoint to checkpoint_iter_1.hdf5"
+      "T00 ERR ... 2024-8-23 5:31:1 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Writing checkpoint to checkpoint_iter_1.hdf5"
      ]
     },
     {
@@ -3812,27 +3807,34 @@
      "text": [
       "\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=-39.73212931 RMS Dmat=0.5787798587 MaxDmat=6.406590116\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 --Total Energy all regions -39.73109965\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 --Inter Region SCF Iteration 2 of 50\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 --Total Energy all regions -39.73109965\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 --Inter Region SCF Iteration 2 of 50\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Loaded DFT Basis Set 3-21G with 17 functions"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -3842,10 +3844,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 1350 External sites\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0058 -0.0022 -0.0061\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0056 -0.0018 +0.0008\r\n",
@@ -3905,12 +3907,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-16 5:16:4 Calculating atom density for C"
+      "T00 ERR ... 2024-8-23 5:31:1 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Using hybrid functional with alpha=0.25"
      ]
     },
     {
@@ -3918,7 +3917,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:5 Calculating atom density for H"
+      "T00 ERR ... 2024-8-23 5:31:1 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-23 5:31:1 Calculating atom density for C"
      ]
     },
     {
@@ -3926,10 +3927,18 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:5 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-23 5:31:2 Calculating atom density for H"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-23 5:31:2 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:5 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-23 5:31:2 Iteration 1 of 100"
      ]
     },
     {
@@ -3937,11 +3946,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:5 Total Energy -40.14677432\r\n",
-      "T00 ERR ... 2024-8-16 5:16:5 DIIs error 0.219658442692\r\n",
-      "T00 ERR ... 2024-8-16 5:16:5 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:2 Total Energy -40.14677432\r\n",
+      "T00 ERR ... 2024-8-23 5:31:2 DIIs error 0.219658442692\r\n",
+      "T00 ERR ... 2024-8-23 5:31:2 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:5 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-23 5:31:2 Iteration 2 of 100"
      ]
     },
     {
@@ -3949,11 +3958,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:5 Total Energy -40.1826940559\r\n",
-      "T00 ERR ... 2024-8-16 5:16:5 DIIs error 0.128764565669\r\n",
-      "T00 ERR ... 2024-8-16 5:16:5 Delta Etot -0.0359197359127\r\n",
+      "T00 ERR ... 2024-8-23 5:31:2 Total Energy -40.1826940559\r\n",
+      "T00 ERR ... 2024-8-23 5:31:2 DIIs error 0.128764565669\r\n",
+      "T00 ERR ... 2024-8-23 5:31:2 Delta Etot -0.0359197359127\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:5 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-23 5:31:2 Iteration 3 of 100"
      ]
     },
     {
@@ -3961,11 +3970,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:5 Total Energy -40.1991688244\r\n",
-      "T00 ERR ... 2024-8-16 5:16:5 DIIs error 0.079338018363\r\n",
-      "T00 ERR ... 2024-8-16 5:16:5 Delta Etot -0.0164747684455\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.1991688244\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 DIIs error 0.079338018363\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Delta Etot -0.0164747684455\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:5 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-23 5:31:3 Iteration 4 of 100"
      ]
     },
     {
@@ -3973,11 +3982,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:5 Total Energy -40.2298305277\r\n",
-      "T00 ERR ... 2024-8-16 5:16:5 DIIs error 0.0296198858708\r\n",
-      "T00 ERR ... 2024-8-16 5:16:5 Delta Etot -0.030661703319\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.2298305277\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 DIIs error 0.0296198858708\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Delta Etot -0.030661703319\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:5 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-23 5:31:3 Iteration 5 of 100"
      ]
     },
     {
@@ -3985,11 +3994,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Total Energy -40.2297226299\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 DIIs error 0.0311999755746\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Delta Etot 0.000107897781838\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.2297226299\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 DIIs error 0.0311999755746\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Delta Etot 0.000107897781888\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-23 5:31:3 Iteration 6 of 100"
      ]
     },
     {
@@ -3997,11 +4006,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Total Energy -40.232074057\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 DIIs error 0.000319005894106\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Delta Etot -0.00235142707851\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.232074057\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 DIIs error 0.000319005894107\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Delta Etot -0.00235142707854\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-23 5:31:3 Iteration 7 of 100"
      ]
     },
     {
@@ -4009,11 +4018,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Total Energy -40.2320743119\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 DIIs error 2.08042243984e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Delta Etot -2.54917402742e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.2320743119\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 DIIs error 2.0804224429e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Delta Etot -2.54917353004e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-23 5:31:3 Iteration 8 of 100"
      ]
     },
     {
@@ -4021,11 +4030,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Total Energy -40.2320743122\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 DIIs error 1.08535260544e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Delta Etot -2.55020893292e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.2320743122\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 DIIs error 1.08535260932e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Delta Etot -2.55141685557e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-23 5:31:3 Iteration 9 of 100"
      ]
     },
     {
@@ -4033,11 +4042,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Total Energy -40.2320743126\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 DIIs error 3.0245566164e-06\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Delta Etot -4.09272615798e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.2320743126\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 DIIs error 3.02455669916e-06\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Delta Etot -4.0915892896e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-23 5:31:3 Iteration 10 of 100"
      ]
     },
     {
@@ -4045,11 +4054,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Total Energy -40.2320743126\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 DIIs error 8.29597285966e-07\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Delta Etot -3.26565441355e-11\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.2320743126\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 DIIs error 8.29597314836e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Delta Etot -3.26281224261e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-23 5:31:3 Iteration 11 of 100"
      ]
     },
     {
@@ -4057,13 +4066,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Total Energy -40.2320743126\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 DIIs error 1.3667837764e-09\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Delta Etot -2.65032440439e-12\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Total Energy has converged to -2.6503244e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36678378e-09\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Final Single Point Energy -40.2320743126 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Final Local Exc contribution -5.1843025672 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Final Non Local Ex contribution -1.63926814108 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Total Energy -40.2320743126\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 DIIs error 1.36677829605e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Delta Etot -2.6645352591e-12\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Total Energy has converged to -2.66453526e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3667783e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Final Single Point Energy -40.2320743126 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Final Local Exc contribution -5.1843025672 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Final Non Local Ex contribution -1.63926814108 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1480530314\r\n",
@@ -4083,17 +4092,17 @@
       "T00 ERR ...     14      0   +1.0898638092\r\n",
       "T00 ERR ...     15      0   +1.0916778626\r\n",
       "T00 ERR ...     16      0   +1.7119905785\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.011273463217\r\n",
       "\t\t dy=0.0290091967915\r\n",
       "\t\t dz=-0.0123141534073\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 DFT calculation took 1.815291477 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 DFT calculation took 1.842345559 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -4108,22 +4117,29 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-8-23 5:31:3 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Calculated Mmn_beta (3-center-repulsion x orbitals)  "
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -4131,10 +4147,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Scissor shifting DFT energies by: 0 Hrt"
+      "T00 ERR ... 2024-8-23 5:31:3 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Scissor shifting DFT energies by: 0 Hrt"
      ]
     },
     {
@@ -4161,8 +4177,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0899 VXC = -0.3954 S-X = -0.1271 S-C = -0.1729 GWA = +1.1853\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0917 VXC = -0.3949 S-X = -0.1269 S-C = -0.1729 GWA = +1.1867\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7120 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9337\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550701 DQP = -10.550886 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824221 DQP = -0.824634 \r\n",
@@ -4181,23 +4197,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185321 DQP = +1.191196 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.186715 DQP = +1.289759 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933716 DQP = +1.947538 \r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 GW calculation took 0.132027915 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6    1           35 \t 1.45e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6    2           50 \t 8.75e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6    3           62 \t 3.03e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6- Davidson ran for 0.007574413secs.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 GW calculation took 0.137563721 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3    1           35 \t 1.45e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3    2           50 \t 8.75e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3    3           62 \t 3.03e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3- Davidson ran for 0.007611519secs.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.619603174146 eV  lamdba = +106.72 nm  = +22.8814  = -11.2618\r\n",
       "T00 ERR ...    \r\n",
@@ -4207,9 +4223,9 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    4 Omega = +11.865605923801 eV  lamdba = +104.50 nm  = +22.4625  = -10.5969\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    5 Omega = +13.686164683381 eV  lamdba = +90.60 nm  = +22.2624  = -8.5762\r\n",
+      "T00 ERR ...   T =    5 Omega = +13.686164683382 eV  lamdba = +90.60 nm  = +22.2624  = -8.5762\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    6 Omega = +13.776237527109 eV  lamdba = +90.01 nm  = +22.3089  = -8.5327\r\n",
+      "T00 ERR ...   T =    6 Omega = +13.776237527110 eV  lamdba = +90.01 nm  = +22.3089  = -8.5327\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.920043439218 eV  lamdba = +89.08 nm  = +22.3804  = -8.4604\r\n",
       "T00 ERR ...    \r\n",
@@ -4221,21 +4237,21 @@
       "T00 ERR ...   T =   10 Omega = +14.358765186901 eV  lamdba = +86.36 nm  = +22.8525  = -8.4937\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 59.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6    2           50 \t 9.29e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6    3           61 \t 3.27e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6- Davidson ran for 0.008144468secs.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3    2           50 \t 9.29e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3    3           61 \t 3.27e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3- Davidson ran for 0.008132016secs.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.853532391813 eV  lamdba = +89.51 nm  = +21.2270  = +1.0021  = -8.3756\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5199 dy = +0.4558 dz = -0.3451 |d|^2 = +0.5971 f = +0.2027\r\n",
@@ -4245,7 +4261,7 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2448 dy = -0.6230 dz = -0.4810 |d|^2 = +0.6795 f = +0.2316\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    3 Omega = +13.958362243084 eV  lamdba = +88.84 nm  = +21.3442  = +1.1630  = -8.5489\r\n",
+      "T00 ERR ...   S =    3 Omega = +13.958362243085 eV  lamdba = +88.84 nm  = +21.3442  = +1.1630  = -8.5489\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6231 dy = +0.2707 dz = -0.6355 |d|^2 = +0.8653 f = +0.2959\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.9%\r\n",
       "T00 ERR ... \r\n",
@@ -4269,17 +4285,24 @@
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 59.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +16.001178636743 eV  lamdba = +77.49 nm  = +23.1757  = +2.2106  = -9.3851\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9382 dy = +0.8768 dz = -0.5418 |d|^2 = +1.9427 f = +0.7616\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9382 dy = -0.8768 dz = +0.5418 |d|^2 = +1.9427 f = +0.7616\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 58.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +16.029823152366 eV  lamdba = +77.36 nm  = +23.2244  = +2.2960  = -9.4906\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6285 dy = -1.1253 dz = -0.6377 |d|^2 = +2.0680 f = +0.8121\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 BSE calculation took 0.018314359 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 BSE calculation took 0.018371038 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:6 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:3 Evaluating interaction between polarregion 1 and qmregion 0"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
       "T00 ERR ... Next State is: s1"
      ]
     },
@@ -4288,9 +4311,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:7 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-8-16 5:16:7 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:7 CG: #iterations: 6, estimated error: 2.17453665036e-05"
+      "T00 ERR ... 2024-8-23 5:31:4 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:31:4 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:4 CG: #iterations: 6, estimated error: 2.17453665036e-05"
      ]
     },
     {
@@ -4301,8 +4324,8 @@
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0005315652092\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001441830663\r\n",
-      "T00 ERR ... 2024-8-16 5:16:7 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-8-16 5:16:7 Writing checkpoint to checkpoint_iter_2.hdf5"
+      "T00 ERR ... 2024-8-23 5:31:4 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:31:4 Writing checkpoint to checkpoint_iter_2.hdf5"
      ]
     },
     {
@@ -4311,27 +4334,27 @@
      "text": [
       "\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.009162925927 RMS Dmat=0.03746356495 MaxDmat=0.1802321855\r\n",
-      "T00 ERR ... 2024-8-16 5:16:7 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n",
-      "T00 ERR ... 2024-8-16 5:16:7 --Total Energy all regions -39.72152455\r\n",
-      "T00 ERR ... 2024-8-16 5:16:7 --Inter Region SCF Iteration 3 of 50\r\n",
-      "T00 ERR ... 2024-8-16 5:16:7 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-16 5:16:7 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:7 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:31:4 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n",
+      "T00 ERR ... 2024-8-23 5:31:4 --Total Energy all regions -39.72152455\r\n",
+      "T00 ERR ... 2024-8-23 5:31:4 --Inter Region SCF Iteration 3 of 50\r\n",
+      "T00 ERR ... 2024-8-23 5:31:4 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:4 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:4 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-16 5:16:7 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-16 5:16:7 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-23 5:31:4 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-23 5:31:4 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-8-16 5:16:7 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-8-16 5:16:7 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-8-16 5:16:7 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-8-16 5:16:7 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-8-16 5:16:7 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:16:7 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-23 5:31:4 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-8-23 5:31:4 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-8-23 5:31:4 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:4 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-8-23 5:31:4 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:31:4 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -4341,10 +4364,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-8-16 5:16:7 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-16 5:16:7 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:7 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-8-16 5:16:7 1350 External sites\r\n",
+      "T00 ERR ... 2024-8-23 5:31:4 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-23 5:31:4 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:4 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-8-23 5:31:4 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0076 -0.0006 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0078 +0.0004 +0.0004\r\n",
@@ -4404,12 +4427,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:7 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:16:7 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-8-16 5:16:7 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-8-16 5:16:7 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-8-16 5:16:7 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-16 5:16:7 Calculating atom density for C"
+      "T00 ERR ... 2024-8-23 5:31:4 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:31:4 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-8-23 5:31:4 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-8-23 5:31:4 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -4417,7 +4438,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:7 Calculating atom density for H"
+      "T00 ERR ... 2024-8-23 5:31:4 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-23 5:31:4 Calculating atom density for C"
      ]
     },
     {
@@ -4425,10 +4447,18 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-23 5:31:5 Calculating atom density for H"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-23 5:31:5 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-23 5:31:5 Iteration 1 of 100"
      ]
     },
     {
@@ -4436,11 +4466,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.1461104361\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 DIIs error 0.219657090107\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.1461104361\r\n",
+      "T00 ERR ... 2024-8-23 5:31:5 DIIs error 0.219657090107\r\n",
+      "T00 ERR ... 2024-8-23 5:31:5 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-23 5:31:5 Iteration 2 of 100"
      ]
     },
     {
@@ -4448,11 +4478,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.1820291538\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 DIIs error 0.128764191557\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Delta Etot -0.0359187177226\r\n",
+      "T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.1820291538\r\n",
+      "T00 ERR ... 2024-8-23 5:31:5 DIIs error 0.128764191557\r\n",
+      "T00 ERR ... 2024-8-23 5:31:5 Delta Etot -0.0359187177227\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-23 5:31:5 Iteration 3 of 100"
      ]
     },
     {
@@ -4460,11 +4490,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.1985034856\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 DIIs error 0.0793380177009\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Delta Etot -0.016474331752\r\n",
+      "T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.1985034856\r\n",
+      "T00 ERR ... 2024-8-23 5:31:5 DIIs error 0.0793380177009\r\n",
+      "T00 ERR ... 2024-8-23 5:31:5 Delta Etot -0.0164743317519\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-23 5:31:5 Iteration 4 of 100"
      ]
     },
     {
@@ -4472,11 +4502,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.2291644176\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 DIIs error 0.0296232169398\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Delta Etot -0.0306609320061\r\n",
+      "T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.2291644176\r\n",
+      "T00 ERR ... 2024-8-23 5:31:5 DIIs error 0.0296232169398\r\n",
+      "T00 ERR ... 2024-8-23 5:31:5 Delta Etot -0.0306609320061\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-23 5:31:5 Iteration 5 of 100"
      ]
     },
     {
@@ -4484,11 +4514,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.2290565164\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 DIIs error 0.0312032228138\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Delta Etot 0.000107901128814\r\n",
+      "T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.2290565164\r\n",
+      "T00 ERR ... 2024-8-23 5:31:5 DIIs error 0.0312032228138\r\n",
+      "T00 ERR ... 2024-8-23 5:31:5 Delta Etot 0.000107901128771\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-23 5:31:5 Iteration 6 of 100"
      ]
     },
     {
@@ -4496,11 +4526,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.2314078768\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 DIIs error 0.000319032567247\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Delta Etot -0.00235136040776\r\n",
+      "T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.2314078768\r\n",
+      "T00 ERR ... 2024-8-23 5:31:5 DIIs error 0.00031903256723\r\n",
+      "T00 ERR ... 2024-8-23 5:31:5 Delta Etot -0.0023513604077\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-23 5:31:5 Iteration 7 of 100"
      ]
     },
     {
@@ -4508,11 +4538,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.2314081318\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 DIIs error 2.06134472101e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Delta Etot -2.54969187097e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.2314081318\r\n",
+      "T00 ERR ... 2024-8-23 5:31:5 DIIs error 2.06134472104e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:5 Delta Etot -2.54969208413e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-23 5:31:5 Iteration 8 of 100"
      ]
     },
     {
@@ -4520,11 +4550,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.2314081321\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 DIIs error 1.08375740461e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Delta Etot -2.4862600867e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.2314081321\r\n",
+      "T00 ERR ... 2024-8-23 5:31:5 DIIs error 1.08375740297e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:5 Delta Etot -2.48576270678e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-23 5:31:5 Iteration 9 of 100"
      ]
     },
     {
@@ -4532,11 +4562,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.2314081325\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 DIIs error 3.2596579005e-06\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Delta Etot -3.98742372454e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:5 Total Energy -40.2314081325\r\n",
+      "T00 ERR ... 2024-8-23 5:31:5 DIIs error 3.25965790761e-06\r\n",
+      "T00 ERR ... 2024-8-23 5:31:5 Delta Etot -3.98813426727e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-23 5:31:5 Iteration 10 of 100"
      ]
     },
     {
@@ -4544,11 +4574,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.2314081325\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 DIIs error 8.88688275979e-07\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Delta Etot -3.91153776036e-11\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Total Energy -40.2314081325\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 DIIs error 8.8868828003e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Delta Etot -3.90940613215e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-23 5:31:6 Iteration 11 of 100"
      ]
     },
     {
@@ -4556,13 +4586,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Total Energy -40.2314081325\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 DIIs error 1.37596790278e-09\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Delta Etot -2.87769807983e-12\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Total Energy has converged to -2.87769808e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3759679e-09\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Final Single Point Energy -40.2314081325 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Final Local Exc contribution -5.18429843973 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Final Non Local Ex contribution -1.63926687355 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Total Energy -40.2314081325\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 DIIs error 1.37597897774e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Delta Etot -2.84217094304e-12\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Total Energy has converged to -2.84217094e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37597898e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Final Single Point Energy -40.2314081325 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Final Local Exc contribution -5.18429843973 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Final Non Local Ex contribution -1.63926687355 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479923570\r\n",
@@ -4582,17 +4612,24 @@
       "T00 ERR ...     14      0   +1.0901107966\r\n",
       "T00 ERR ...     15      0   +1.0920241228\r\n",
       "T00 ERR ...     16      0   +1.7120593565\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0150025182632\r\n",
       "\t\t dy=0.0336860379671\r\n",
       "\t\t dz=-0.0134526153688\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 DFT calculation took 1.825874262 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 DFT calculation took 1.841533631 seconds."
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -4607,21 +4644,22 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:8 Calculated Mmn_beta (3-center-repulsion x orbitals)  "
+      "T00 ERR ... 2024-8-23 5:31:6 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -4629,18 +4667,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Scissor shifting DFT energies by: 0 Hrt"
+      "T00 ERR ... 2024-8-23 5:31:6 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Scissor shifting DFT energies by: 0 Hrt"
      ]
     },
     {
@@ -4667,8 +4697,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0901 VXC = -0.3954 S-X = -0.1271 S-C = -0.1730 GWA = +1.1855\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0920 VXC = -0.3947 S-X = -0.1268 S-C = -0.1728 GWA = +1.1871\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550643 DQP = -10.550828 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824156 DQP = -0.824587 \r\n",
@@ -4687,23 +4717,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185456 DQP = +1.191534 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187121 DQP = +1.289775 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933756 DQP = +1.947586 \r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 GW calculation took 0.137647669 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9    1           35 \t 1.43e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9    2           50 \t 8.71e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9    3           62 \t 2.86e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9- Davidson ran for 0.007330378secs.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 GW calculation took 0.139793288 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6    1           35 \t 1.43e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6    2           50 \t 8.71e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6    3           62 \t 2.86e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6- Davidson ran for 0.007311406secs.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.603127102382 eV  lamdba = +106.87 nm  = +22.8275  = -11.2244\r\n",
       "T00 ERR ...    \r\n",
@@ -4727,21 +4757,21 @@
       "T00 ERR ...   T =   10 Omega = +14.366470176068 eV  lamdba = +86.31 nm  = +22.8589  = -8.4924\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 61.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9    2           50 \t 9.31e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9    3           61 \t 3.33e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9- Davidson ran for 0.008181688secs.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6    2           50 \t 9.31e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6    3           61 \t 3.33e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6- Davidson ran for 0.008157273secs.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.844365793551 eV  lamdba = +89.57 nm  = +21.2221  = +0.9871  = -8.3648\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5242 dy = +0.4325 dz = -0.3380 |d|^2 = +0.5761 f = +0.1954\r\n",
@@ -4759,15 +4789,15 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1630 dy = +0.0599 dz = -0.0313 |d|^2 = +0.0311 f = +0.0111\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 75.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    5 Omega = +14.601670280805 eV  lamdba = +84.92 nm  = +22.7896  = +0.3120  = -8.5000\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0473 dy = +0.1157 dz = +0.1954 |d|^2 = +0.0538 f = +0.0192\r\n",
+      "T00 ERR ...   S =    5 Omega = +14.601670280806 eV  lamdba = +84.92 nm  = +22.7896  = +0.3120  = -8.5000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0473 dy = -0.1157 dz = -0.1954 |d|^2 = +0.0538 f = +0.0192\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 58.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.633252657788 eV  lamdba = +84.74 nm  = +22.8438  = +0.2777  = -8.4882\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1132 dy = -0.0127 dz = +0.0868 |d|^2 = +0.0205 f = +0.0073\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1132 dy = +0.0127 dz = -0.0868 |d|^2 = +0.0205 f = +0.0073\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 56.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    7 Omega = +14.987794406126 eV  lamdba = +82.73 nm  = +22.8521  = +0.7062  = -8.5705\r\n",
+      "T00 ERR ...   S =    7 Omega = +14.987794406127 eV  lamdba = +82.73 nm  = +22.8521  = +0.7062  = -8.5705\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0528 dy = -0.0773 dz = -0.0688 |d|^2 = +0.0135 f = +0.0050\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.009516911838 eV  lamdba = +82.61 nm  = +22.8976  = +0.6730  = -8.5611\r\n",
@@ -4778,21 +4808,14 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9151 dy = +0.8760 dz = -0.5650 |d|^2 = +1.9241 f = +0.7542\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 59.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   10 Omega = +16.031040524094 eV  lamdba = +77.35 nm  = +23.2236  = +2.2792  = -9.4717\r\n",
+      "T00 ERR ...   S =   10 Omega = +16.031040524095 eV  lamdba = +77.35 nm  = +23.2236  = +2.2792  = -9.4717\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4309 dy = -1.0685 dz = -0.8476 |d|^2 = +2.0457 f = +0.8035\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 BSE calculation took 0.018067146 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 BSE calculation took 0.018010351 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Evaluating interaction between polarregion 1 and qmregion 0"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1"
      ]
     },
@@ -4801,21 +4824,14 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Starting Solving for classical polarization with 1380 degrees of freedom."
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 CG: #iterations: 5, estimated error: 3.94306387929e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 CG: #iterations: 5, estimated error: 3.94306387926e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0006914774473\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001601742901\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Writing checkpoint to checkpoint_iter_3.hdf5"
+      "T00 ERR ... 2024-8-23 5:31:6 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Writing checkpoint to checkpoint_iter_3.hdf5"
      ]
     },
     {
@@ -4824,27 +4840,27 @@
      "text": [
       "\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.0003293138318 RMS Dmat=0.01422268073 MaxDmat=0.07846303153\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 --Total Energy all regions -39.72103533\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 --Inter Region SCF Iteration 4 of 50\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 --Total Energy all regions -39.72103533\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 --Inter Region SCF Iteration 4 of 50\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -4854,17 +4870,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Nuclear Repulsion Energy is 13.4434088"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 1350 External sites\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0084 +0.0002 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0087 +0.0017 +0.0002\r\n",
@@ -4924,10 +4933,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-8-23 5:31:6 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Using hybrid functional with alpha=0.25"
      ]
     },
     {
@@ -4935,8 +4943,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-16 5:16:9 Calculating atom density for C"
+      "T00 ERR ... 2024-8-23 5:31:6 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-23 5:31:6 Calculating atom density for C"
      ]
     },
     {
@@ -4944,7 +4953,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:10 Calculating atom density for H"
+      "T00 ERR ... 2024-8-23 5:31:7 Calculating atom density for H"
      ]
     },
     {
@@ -4952,10 +4961,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:10 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-23 5:31:7 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:10 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-23 5:31:7 Iteration 1 of 100"
      ]
     },
     {
@@ -4963,11 +4972,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:10 Total Energy -40.1458598207\r\n",
-      "T00 ERR ... 2024-8-16 5:16:10 DIIs error 0.219656742681\r\n",
-      "T00 ERR ... 2024-8-16 5:16:10 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:7 Total Energy -40.1458598207\r\n",
+      "T00 ERR ... 2024-8-23 5:31:7 DIIs error 0.219656742681\r\n",
+      "T00 ERR ... 2024-8-23 5:31:7 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:10 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-23 5:31:7 Iteration 2 of 100"
      ]
     },
     {
@@ -4975,11 +4984,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:10 Total Energy -40.18177831\r\n",
-      "T00 ERR ... 2024-8-16 5:16:10 DIIs error 0.128764129509\r\n",
-      "T00 ERR ... 2024-8-16 5:16:10 Delta Etot -0.0359184893321\r\n",
+      "T00 ERR ... 2024-8-23 5:31:7 Total Energy -40.18177831\r\n",
+      "T00 ERR ... 2024-8-23 5:31:7 DIIs error 0.128764129509\r\n",
+      "T00 ERR ... 2024-8-23 5:31:7 Delta Etot -0.0359184893321\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:10 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-23 5:31:7 Iteration 3 of 100"
      ]
     },
     {
@@ -4987,11 +4996,19 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:10 Total Energy -40.1982525566\r\n",
-      "T00 ERR ... 2024-8-16 5:16:10 DIIs error 0.0793380371981\r\n",
-      "T00 ERR ... 2024-8-16 5:16:10 Delta Etot -0.0164742465678\r\n",
+      "T00 ERR ... 2024-8-23 5:31:7 Total Energy -40.1982525566\r\n",
+      "T00 ERR ... 2024-8-23 5:31:7 DIIs error 0.0793380371981\r\n",
+      "T00 ERR ... 2024-8-23 5:31:7 Delta Etot -0.0164742465678\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:10 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-23 5:31:7 Iteration 4 of 100"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Total Energy -40.2289133259"
      ]
     },
     {
@@ -4999,11 +5016,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:10 Total Energy -40.2289133259\r\n",
-      "T00 ERR ... 2024-8-16 5:16:10 DIIs error 0.0296216588801\r\n",
-      "T00 ERR ... 2024-8-16 5:16:10 Delta Etot -0.0306607692472\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 DIIs error 0.0296216588801\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Delta Etot -0.0306607692472\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:10 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-23 5:31:8 Iteration 5 of 100"
      ]
     },
     {
@@ -5011,11 +5027,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:10 Total Energy -40.2288054327\r\n",
-      "T00 ERR ... 2024-8-16 5:16:10 DIIs error 0.0312016728405\r\n",
-      "T00 ERR ... 2024-8-16 5:16:10 Delta Etot 0.000107893193849\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Total Energy -40.2288054327\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 DIIs error 0.0312016728405\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Delta Etot 0.000107893193871\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:10 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-23 5:31:8 Iteration 6 of 100"
      ]
     },
     {
@@ -5023,11 +5039,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:10 Total Energy -40.2311567742\r\n",
-      "T00 ERR ... 2024-8-16 5:16:10 DIIs error 0.000318998771112\r\n",
-      "T00 ERR ... 2024-8-16 5:16:10 Delta Etot -0.00235134156113\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Total Energy -40.2311567742\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 DIIs error 0.000318998771122\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Delta Etot -0.00235134156115\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:10 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-23 5:31:8 Iteration 7 of 100"
      ]
     },
     {
@@ -5035,11 +5051,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Total Energy -40.2311570292\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 DIIs error 2.05176369769e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Delta Etot -2.54942079891e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Total Energy -40.2311570292\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 DIIs error 2.05176369633e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Delta Etot -2.54942122524e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-23 5:31:8 Iteration 8 of 100"
      ]
     },
     {
@@ -5047,11 +5063,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Total Energy -40.2311570294\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 DIIs error 1.08288602486e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Delta Etot -2.45762521445e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Total Energy -40.2311570294\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 DIIs error 1.08288602195e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Delta Etot -2.45691467171e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-23 5:31:8 Iteration 9 of 100"
      ]
     },
     {
@@ -5059,11 +5075,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Total Energy -40.2311570298\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 DIIs error 3.38123573825e-06\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Delta Etot -3.93633570184e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Total Energy -40.2311570298\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 DIIs error 3.38123568672e-06\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Delta Etot -3.93626464756e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-23 5:31:8 Iteration 10 of 100"
      ]
     },
     {
@@ -5071,11 +5087,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Total Energy -40.2311570298\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 DIIs error 9.01558793696e-07\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Delta Etot -4.22843982051e-11\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Total Energy -40.2311570298\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 DIIs error 9.01558783725e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Delta Etot -4.22772927777e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-23 5:31:8 Iteration 11 of 100"
      ]
     },
     {
@@ -5083,13 +5099,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Total Energy -40.2311570298\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 DIIs error 1.37151753191e-09\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Delta Etot -2.87059265247e-12\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Total Energy has converged to -2.87059265e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37151753e-09\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Final Single Point Energy -40.2311570298 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Final Local Exc contribution -5.1842972773 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Final Non Local Ex contribution -1.63926650414 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Total Energy -40.2311570298\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 DIIs error 1.37149169928e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Delta Etot -2.92743607133e-12\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Total Energy has converged to -2.92743607e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3714917e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Final Single Point Energy -40.2311570298 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Final Local Exc contribution -5.1842972773 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Final Non Local Ex contribution -1.63926650414 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479683078\r\n",
@@ -5109,17 +5125,17 @@
       "T00 ERR ...     14      0   +1.0902661920\r\n",
       "T00 ERR ...     15      0   +1.0920981492\r\n",
       "T00 ERR ...     16      0   +1.7120862101\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0171961071928\r\n",
       "\t\t dy=0.0348517866199\r\n",
       "\t\t dz=-0.0139232613618\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 DFT calculation took 1.818843833 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 DFT calculation took 1.881789382 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -5134,20 +5150,21 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Calculating Mmn_beta (3-center-repulsion x orbitals)  "
+      "T00 ERR ... 2024-8-23 5:31:8 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Calculated Mmn_beta (3-center-repulsion x orbitals)  "
      ]
     },
     {
@@ -5155,8 +5172,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-8-23 5:31:8 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -5164,10 +5180,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Scissor shifting DFT energies by: 0 Hrt"
+      "T00 ERR ... 2024-8-23 5:31:8 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Scissor shifting DFT energies by: 0 Hrt"
      ]
     },
     {
@@ -5194,8 +5210,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0903 VXC = -0.3954 S-X = -0.1271 S-C = -0.1730 GWA = +1.1856\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3947 S-X = -0.1268 S-C = -0.1727 GWA = +1.1872\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550618 DQP = -10.550803 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824131 DQP = -0.824570 \r\n",
@@ -5214,25 +5230,25 @@
       "T00 ERR ...   Level =   14 PQP = +1.185570 DQP = +1.191547 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187236 DQP = +1.289789 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933779 DQP = +1.947610 \r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 GW calculation took 0.133267559 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11    2           50 \t 8.66e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11    3           62 \t 2.83e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11- Davidson ran for 0.007445653secs.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 GW calculation took 0.139280286 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8    2           50 \t 8.66e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8    3           62 \t 2.83e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8- Davidson ran for 0.007399301secs.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +11.596180714270 eV  lamdba = +106.93 nm  = +22.8066  = -11.2105\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.596180714271 eV  lamdba = +106.93 nm  = +22.8066  = -11.2105\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +11.766968309094 eV  lamdba = +105.38 nm  = +22.9498  = -11.1829\r\n",
       "T00 ERR ...    \r\n",
@@ -5246,73 +5262,73 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.938198533378 eV  lamdba = +88.96 nm  = +22.3920  = -8.4538\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.131910036862 eV  lamdba = +87.74 nm  = +22.7348  = -8.6029\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.131910036863 eV  lamdba = +87.74 nm  = +22.7348  = -8.6029\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.2%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.224640554344 eV  lamdba = +87.17 nm  = +22.8414  = -8.6168\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.370760772511 eV  lamdba = +86.29 nm  = +22.8625  = -8.4918\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.370760772512 eV  lamdba = +86.29 nm  = +22.8625  = -8.4918\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 59.8%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11    3           61 \t 3.36e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11- Davidson ran for 0.008053628secs.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8    3           61 \t 3.36e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8- Davidson ran for 0.008132588secs.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.841018751955 eV  lamdba = +89.59 nm  = +21.2211  = +0.9816  = -8.3617\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5271 dy = +0.4204 dz = -0.3380 |d|^2 = +0.5689 f = +0.1929\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.902573923801 eV  lamdba = +89.19 nm  = +21.2948  = +1.0336  = -8.4258\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2054 dy = -0.6244 dz = -0.4756 |d|^2 = +0.6583 f = +0.2242\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2054 dy = +0.6244 dz = +0.4756 |d|^2 = +0.6583 f = +0.2242\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.964478239546 eV  lamdba = +88.80 nm  = +21.3551  = +1.1809  = -8.5715\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6221 dy = -0.3073 dz = +0.6422 |d|^2 = +0.8938 f = +0.3058\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6221 dy = +0.3073 dz = -0.6422 |d|^2 = +0.8938 f = +0.3058\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    4 Omega = +14.553151723760 eV  lamdba = +85.20 nm  = +22.7212  = +0.3347  = -8.5027\r\n",
+      "T00 ERR ...   S =    4 Omega = +14.553151723761 eV  lamdba = +85.20 nm  = +22.7212  = +0.3347  = -8.5027\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1671 dy = -0.0651 dz = +0.0373 |d|^2 = +0.0336 f = +0.0120\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 76.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601354343641 eV  lamdba = +84.92 nm  = +22.7856  = +0.3181  = -8.5023\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0476 dy = -0.1230 dz = -0.2068 |d|^2 = +0.0602 f = +0.0215\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0476 dy = +0.1230 dz = +0.2068 |d|^2 = +0.0602 f = +0.0215\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 59.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.635546274387 eV  lamdba = +84.73 nm  = +22.8459  = +0.2781  = -8.4884\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1179 dy = +0.0200 dz = -0.0860 |d|^2 = +0.0217 f = +0.0078\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1179 dy = -0.0200 dz = +0.0860 |d|^2 = +0.0217 f = +0.0078\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 56.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.989501459370 eV  lamdba = +82.72 nm  = +22.8533  = +0.7066  = -8.5704\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0544 dy = -0.0836 dz = -0.0645 |d|^2 = +0.0141 f = +0.0052\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0544 dy = +0.0836 dz = +0.0645 |d|^2 = +0.0141 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.012626209267 eV  lamdba = +82.60 nm  = +22.9031  = +0.6695  = -8.5599\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0235 dy = -0.0453 dz = +0.0331 |d|^2 = +0.0037 f = +0.0014\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0235 dy = +0.0453 dz = -0.0331 |d|^2 = +0.0037 f = +0.0014\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 69.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +15.999483394098 eV  lamdba = +77.50 nm  = +23.1699  = +2.1930  = -9.3634\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9040 dy = +0.8756 dz = -0.5764 |d|^2 = +1.9162 f = +0.7511\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9040 dy = -0.8756 dz = +0.5764 |d|^2 = +1.9162 f = +0.7511\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 59.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +16.031470675674 eV  lamdba = +77.35 nm  = +23.2242  = +2.2784  = -9.4711\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4228 dy = -1.0702 dz = -0.8490 |d|^2 = +2.0448 f = +0.8031\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 BSE calculation took 0.017997556 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 BSE calculation took 0.01811569 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Evaluating interaction between polarregion 1 and qmregion 0"
+      "T00 ERR ... 2024-8-23 5:31:8 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:8 Evaluating interaction between polarregion 1 and qmregion 0"
      ]
     },
     {
@@ -5328,8 +5344,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Starting Solving for classical polarization with 1380 degrees of freedom."
+      "T00 ERR ... 2024-8-23 5:31:9 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:31:9 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:9 CG: #iterations: 5, estimated error: 1.8232098115e-05"
      ]
     },
     {
@@ -5337,12 +5354,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 CG: #iterations: 5, estimated error: 1.82320981152e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0007586913405\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001668956795\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-8-16 5:16:11 Writing checkpoint to checkpoint_iter_4.hdf5"
+      "T00 ERR ... 2024-8-23 5:31:9 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:31:9 Writing checkpoint to checkpoint_iter_4.hdf5"
      ]
     },
     {
@@ -5350,28 +5366,28 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.0001281011348 RMS Dmat=0.006202998419 MaxDmat=0.03552164256\r\n",
-      "T00 ERR ... 2024-8-16 5:16:12 Region:polarregion 1 is not converged deltaE=6.721389319e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:12 --Total Energy all regions -39.72084001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:12 --Inter Region SCF Iteration 5 of 50\r\n",
-      "T00 ERR ... 2024-8-16 5:16:12 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-16 5:16:12 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:12 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.0001281011347 RMS Dmat=0.006202998419 MaxDmat=0.03552164256\r\n",
+      "T00 ERR ... 2024-8-23 5:31:9 Region:polarregion 1 is not converged deltaE=6.721389319e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:9 --Total Energy all regions -39.72084001\r\n",
+      "T00 ERR ... 2024-8-23 5:31:9 --Inter Region SCF Iteration 5 of 50\r\n",
+      "T00 ERR ... 2024-8-23 5:31:9 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:9 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:9 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-16 5:16:12 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-16 5:16:12 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-23 5:31:9 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-23 5:31:9 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-8-16 5:16:12 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-8-16 5:16:12 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-8-16 5:16:12 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-8-16 5:16:12 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-8-16 5:16:12 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:16:12 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-23 5:31:9 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-8-23 5:31:9 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-8-23 5:31:9 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:9 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-8-23 5:31:9 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:31:9 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -5381,10 +5397,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-8-16 5:16:12 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-16 5:16:12 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:12 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-8-16 5:16:12 1350 External sites\r\n",
+      "T00 ERR ... 2024-8-23 5:31:9 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-23 5:31:9 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:9 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-8-23 5:31:9 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0087 +0.0007 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0091 +0.0023 +0.0000\r\n",
@@ -5444,19 +5460,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:12 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:16:12 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-8-16 5:16:12 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-8-16 5:16:12 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:12 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-16 5:16:12 Calculating atom density for C"
+      "T00 ERR ... 2024-8-23 5:31:9 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:31:9 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-8-23 5:31:9 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-8-23 5:31:9 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-8-23 5:31:9 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-23 5:31:9 Calculating atom density for C"
      ]
     },
     {
@@ -5464,7 +5473,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:12 Calculating atom density for H"
+      "T00 ERR ... 2024-8-23 5:31:10 Calculating atom density for H"
      ]
     },
     {
@@ -5472,10 +5481,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:12 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-23 5:31:10 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:12 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-23 5:31:10 Iteration 1 of 100"
      ]
     },
     {
@@ -5483,11 +5492,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.1457508062\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 DIIs error 0.219656634866\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.1457508062\r\n",
+      "T00 ERR ... 2024-8-23 5:31:10 DIIs error 0.219656634866\r\n",
+      "T00 ERR ... 2024-8-23 5:31:10 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-23 5:31:10 Iteration 2 of 100"
      ]
     },
     {
@@ -5495,11 +5504,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.1816692356\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 DIIs error 0.128764122054\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Delta Etot -0.0359184293979\r\n",
+      "T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.1816692356\r\n",
+      "T00 ERR ... 2024-8-23 5:31:10 DIIs error 0.128764122054\r\n",
+      "T00 ERR ... 2024-8-23 5:31:10 Delta Etot -0.0359184293979\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-23 5:31:10 Iteration 3 of 100"
      ]
     },
     {
@@ -5507,11 +5516,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.1981434648\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 DIIs error 0.0793380500478\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Delta Etot -0.016474229221\r\n",
+      "T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.1981434648\r\n",
+      "T00 ERR ... 2024-8-23 5:31:10 DIIs error 0.0793380500478\r\n",
+      "T00 ERR ... 2024-8-23 5:31:10 Delta Etot -0.016474229221\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-23 5:31:10 Iteration 4 of 100"
      ]
     },
     {
@@ -5519,11 +5528,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.2288041953\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 DIIs error 0.0296202360613\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Delta Etot -0.0306607304651\r\n",
+      "T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.2288041953\r\n",
+      "T00 ERR ... 2024-8-23 5:31:10 DIIs error 0.0296202360613\r\n",
+      "T00 ERR ... 2024-8-23 5:31:10 Delta Etot -0.0306607304651\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-23 5:31:10 Iteration 5 of 100"
      ]
     },
     {
@@ -5531,11 +5540,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.2286963076\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 DIIs error 0.0312002643586\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Delta Etot 0.000107887676023\r\n",
+      "T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.2286963076\r\n",
+      "T00 ERR ... 2024-8-23 5:31:10 DIIs error 0.0312002643586\r\n",
+      "T00 ERR ... 2024-8-23 5:31:10 Delta Etot 0.000107887676045\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-23 5:31:10 Iteration 6 of 100"
      ]
     },
     {
@@ -5543,11 +5552,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.2310476427\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 DIIs error 0.000318973655877\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Delta Etot -0.00235133507852\r\n",
+      "T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.2310476427\r\n",
+      "T00 ERR ... 2024-8-23 5:31:10 DIIs error 0.000318973655893\r\n",
+      "T00 ERR ... 2024-8-23 5:31:10 Delta Etot -0.00235133507852\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-23 5:31:10 Iteration 7 of 100"
      ]
     },
     {
@@ -5555,11 +5564,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.2310478976\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 DIIs error 2.04716167271e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Delta Etot -2.54919726217e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.2310478976\r\n",
+      "T00 ERR ... 2024-8-23 5:31:10 DIIs error 2.04716167448e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:10 Delta Etot -2.54919825693e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-23 5:31:10 Iteration 8 of 100"
      ]
     },
     {
@@ -5567,11 +5576,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.2310478978\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 DIIs error 1.08244856125e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Delta Etot -2.44334330546e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.2310478978\r\n",
+      "T00 ERR ... 2024-8-23 5:31:10 DIIs error 1.08244856055e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:10 Delta Etot -2.44284592554e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-23 5:31:10 Iteration 9 of 100"
      ]
     },
     {
@@ -5579,11 +5588,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.2310478982\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 DIIs error 3.44413809709e-06\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Delta Etot -3.91004562061e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.2310478982\r\n",
+      "T00 ERR ... 2024-8-23 5:31:10 DIIs error 3.44413809633e-06\r\n",
+      "T00 ERR ... 2024-8-23 5:31:10 Delta Etot -3.91011667489e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-23 5:31:10 Iteration 10 of 100"
      ]
     },
     {
@@ -5591,11 +5600,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.2310478983\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 DIIs error 9.06044460001e-07\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Delta Etot -4.3932857352e-11\r\n",
+      "T00 ERR ... 2024-8-23 5:31:10 Total Energy -40.2310478983\r\n",
+      "T00 ERR ... 2024-8-23 5:31:10 DIIs error 9.06044456583e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:31:10 Delta Etot -4.38831193605e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-23 5:31:10 Iteration 11 of 100"
      ]
     },
     {
@@ -5603,13 +5612,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Total Energy -40.2310478983\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 DIIs error 1.36760936923e-09\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Delta Etot -2.97717406283e-12\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Total Energy has converged to -2.97717406e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36760937e-09\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Final Single Point Energy -40.2310478983 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Final Local Exc contribution -5.18429688777 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Final Non Local Ex contribution -1.6392663765 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Total Energy -40.2310478983\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 DIIs error 1.36763285491e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Delta Etot -2.99849034491e-12\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Total Energy has converged to -2.99849034e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36763285e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Final Single Point Energy -40.2310478983 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Final Local Exc contribution -5.18429688777 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Final Non Local Ex contribution -1.6392663765 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479575567\r\n",
@@ -5629,17 +5638,17 @@
       "T00 ERR ...     14      0   +1.0903483338\r\n",
       "T00 ERR ...     15      0   +1.0921146081\r\n",
       "T00 ERR ...     16      0   +1.7120980743\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0183319173687\r\n",
       "\t\t dy=0.0351817247363\r\n",
       "\t\t dz=-0.014130630526\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 DFT calculation took 1.816178898 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 DFT calculation took 1.816270536 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -5654,21 +5663,21 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Calculated Mmn_beta (3-center-repulsion x orbitals)  "
+      "T00 ERR ... 2024-8-23 5:31:11 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Calculated Mmn_beta (3-center-repulsion x orbitals)  "
      ]
     },
     {
@@ -5676,7 +5685,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-8-23 5:31:11 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -5684,10 +5693,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Scissor shifting DFT energies by: 0 Hrt"
+      "T00 ERR ... 2024-8-23 5:31:11 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Scissor shifting DFT energies by: 0 Hrt"
      ]
     },
     {
@@ -5714,8 +5723,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0903 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3947 S-X = -0.1268 S-C = -0.1727 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550607 DQP = -10.550793 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824121 DQP = -0.824562 \r\n",
@@ -5734,23 +5743,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185652 DQP = +1.191529 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187269 DQP = +1.289803 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933784 DQP = +1.947615 \r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 GW calculation took 0.133160961 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13    2           50 \t 8.62e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13    3           62 \t 2.82e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13- Davidson ran for 0.008044776secs.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 GW calculation took 0.139457207 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11    2           50 \t 8.62e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11    3           62 \t 2.82e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11- Davidson ran for 0.007287771secs.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.593064717768 eV  lamdba = +106.96 nm  = +22.7976  = -11.2046\r\n",
       "T00 ERR ...    \r\n",
@@ -5760,7 +5769,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    4 Omega = +11.875650160853 eV  lamdba = +104.42 nm  = +22.4582  = -10.5826\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    5 Omega = +13.658721174985 eV  lamdba = +90.78 nm  = +22.2481  = -8.5894\r\n",
+      "T00 ERR ...   T =    5 Omega = +13.658721174986 eV  lamdba = +90.78 nm  = +22.2481  = -8.5894\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    6 Omega = +13.753158477043 eV  lamdba = +90.16 nm  = +22.2968  = -8.5437\r\n",
       "T00 ERR ...    \r\n",
@@ -5774,27 +5783,27 @@
       "T00 ERR ...   T =   10 Omega = +14.372864641927 eV  lamdba = +86.27 nm  = +22.8643  = -8.4915\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 58.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:13    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14    3           61 \t 3.37e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14- Davidson ran for 0.008014851secs.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11    3           61 \t 3.37e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11- Davidson ran for 0.008015767secs.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.839645778677 eV  lamdba = +89.60 nm  = +21.2209  = +0.9794  = -8.3606\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5288 dy = +0.4144 dz = -0.3387 |d|^2 = +0.5660 f = +0.1919\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5288 dy = -0.4144 dz = +0.3387 |d|^2 = +0.5660 f = +0.1919\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    2 Omega = +13.901164503550 eV  lamdba = +89.20 nm  = +21.2944  = +1.0310  = -8.4241\r\n",
+      "T00 ERR ...   S =    2 Omega = +13.901164503551 eV  lamdba = +89.20 nm  = +21.2944  = +1.0310  = -8.4241\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1972 dy = +0.6250 dz = +0.4744 |d|^2 = +0.6546 f = +0.2229\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
@@ -5802,37 +5811,37 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6223 dy = +0.3136 dz = -0.6422 |d|^2 = +0.8979 f = +0.3072\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    4 Omega = +14.551993469602 eV  lamdba = +85.21 nm  = +22.7184  = +0.3369  = -8.5033\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1689 dy = -0.0678 dz = +0.0409 |d|^2 = +0.0348 f = +0.0124\r\n",
+      "T00 ERR ...   S =    4 Omega = +14.551993469603 eV  lamdba = +85.21 nm  = +22.7184  = +0.3369  = -8.5033\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1689 dy = +0.0678 dz = -0.0409 |d|^2 = +0.0348 f = +0.0124\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 76.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601240001630 eV  lamdba = +84.92 nm  = +22.7837  = +0.3209  = -8.5034\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0470 dy = +0.1265 dz = +0.2119 |d|^2 = +0.0631 f = +0.0226\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +14.636602211575 eV  lamdba = +84.72 nm  = +22.8470  = +0.2780  = -8.4884\r\n",
+      "T00 ERR ...   S =    6 Omega = +14.636602211576 eV  lamdba = +84.72 nm  = +22.8470  = +0.2780  = -8.4884\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1196 dy = -0.0241 dz = +0.0843 |d|^2 = +0.0220 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990202851424 eV  lamdba = +82.72 nm  = +22.8539  = +0.7066  = -8.5703\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0544 dy = +0.0860 dz = +0.0619 |d|^2 = +0.0142 f = +0.0052\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0544 dy = -0.0860 dz = -0.0619 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    8 Omega = +15.013857674056 eV  lamdba = +82.59 nm  = +22.9052  = +0.6681  = -8.5594\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0207 dy = +0.0445 dz = -0.0319 |d|^2 = +0.0034 f = +0.0013\r\n",
+      "T00 ERR ...   S =    8 Omega = +15.013857674057 eV  lamdba = +82.59 nm  = +22.9052  = +0.6681  = -8.5594\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0207 dy = -0.0445 dz = +0.0319 |d|^2 = +0.0034 f = +0.0013\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 69.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +15.999217943456 eV  lamdba = +77.50 nm  = +23.1691  = +2.1906  = -9.3604\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8987 dy = +0.8751 dz = -0.5822 |d|^2 = +1.9125 f = +0.7497\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8987 dy = -0.8751 dz = +0.5822 |d|^2 = +1.9125 f = +0.7497\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 60.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   10 Omega = +16.031660197432 eV  lamdba = +77.35 nm  = +23.2247  = +2.2789  = -9.4719\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4300 dy = -1.0756 dz = -0.8389 |d|^2 = +2.0455 f = +0.8034\r\n",
+      "T00 ERR ...   S =   10 Omega = +16.031660197433 eV  lamdba = +77.35 nm  = +23.2247  = +2.2789  = -9.4719\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4300 dy = +1.0756 dz = +0.8389 |d|^2 = +2.0455 f = +0.8034\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 BSE calculation took 0.018538494 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 BSE calculation took 0.017885926 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 Evaluating interaction between polarregion 1 and qmregion 0"
+      "T00 ERR ... 2024-8-23 5:31:11 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Evaluating interaction between polarregion 1 and qmregion 0"
      ]
     },
     {
@@ -5848,9 +5857,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 CG: #iterations: 4, estimated error: 2.79197056174e-05"
+      "T00 ERR ... 2024-8-23 5:31:11 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 CG: #iterations: 4, estimated error: 2.79197056184e-05"
      ]
     },
     {
@@ -5861,8 +5870,8 @@
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0007888332959\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.00169909875\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 Writing checkpoint to checkpoint_iter_5.hdf5"
+      "T00 ERR ... 2024-8-23 5:31:11 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Writing checkpoint to checkpoint_iter_5.hdf5"
      ]
     },
     {
@@ -5870,28 +5879,28 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.867575388e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 --Total Energy all regions -39.72075119\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 --Inter Region SCF Iteration 6 of 50\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.867575393e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 --Total Energy all regions -39.72075119\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 --Inter Region SCF Iteration 6 of 50\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -5901,10 +5910,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 1350 External sites\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0088 +0.0009 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0093 +0.0026 -0.0000\r\n",
@@ -5964,12 +5973,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-16 5:16:14 Calculating atom density for C"
+      "T00 ERR ... 2024-8-23 5:31:11 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-23 5:31:11 Calculating atom density for C"
      ]
     },
     {
@@ -5977,7 +5986,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:15 Calculating atom density for H"
+      "T00 ERR ... 2024-8-23 5:31:12 Calculating atom density for H"
      ]
     },
     {
@@ -5985,10 +5994,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:15 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-23 5:31:12 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:15 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-23 5:31:12 Iteration 1 of 100"
      ]
     },
     {
@@ -5996,11 +6005,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:15 Total Energy -40.1456999885\r\n",
-      "T00 ERR ... 2024-8-16 5:16:15 DIIs error 0.219656595376\r\n",
-      "T00 ERR ... 2024-8-16 5:16:15 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:12 Total Energy -40.1456999885\r\n",
+      "T00 ERR ... 2024-8-23 5:31:12 DIIs error 0.219656595376\r\n",
+      "T00 ERR ... 2024-8-23 5:31:12 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:15 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-23 5:31:12 Iteration 2 of 100"
      ]
     },
     {
@@ -6008,11 +6017,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:15 Total Energy -40.1816183995\r\n",
-      "T00 ERR ... 2024-8-16 5:16:15 DIIs error 0.128764123013\r\n",
-      "T00 ERR ... 2024-8-16 5:16:15 Delta Etot -0.0359184109961\r\n",
+      "T00 ERR ... 2024-8-23 5:31:12 Total Energy -40.1816183995\r\n",
+      "T00 ERR ... 2024-8-23 5:31:12 DIIs error 0.128764123013\r\n",
+      "T00 ERR ... 2024-8-23 5:31:12 Delta Etot -0.0359184109961\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:15 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-23 5:31:12 Iteration 3 of 100"
      ]
     },
     {
@@ -6020,11 +6029,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:15 Total Energy -40.1980926253\r\n",
-      "T00 ERR ... 2024-8-16 5:16:15 DIIs error 0.0793380568513\r\n",
-      "T00 ERR ... 2024-8-16 5:16:15 Delta Etot -0.0164742257879\r\n",
+      "T00 ERR ... 2024-8-23 5:31:12 Total Energy -40.1980926253\r\n",
+      "T00 ERR ... 2024-8-23 5:31:12 DIIs error 0.0793380568513\r\n",
+      "T00 ERR ... 2024-8-23 5:31:12 Delta Etot -0.0164742257879\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:15 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-23 5:31:12 Iteration 4 of 100"
      ]
     },
     {
@@ -6032,11 +6041,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:15 Total Energy -40.2287533453\r\n",
-      "T00 ERR ... 2024-8-16 5:16:15 DIIs error 0.0296194045295\r\n",
-      "T00 ERR ... 2024-8-16 5:16:15 Delta Etot -0.0306607200513\r\n",
+      "T00 ERR ... 2024-8-23 5:31:12 Total Energy -40.2287533453\r\n",
+      "T00 ERR ... 2024-8-23 5:31:12 DIIs error 0.0296194045295\r\n",
+      "T00 ERR ... 2024-8-23 5:31:12 Delta Etot -0.0306607200513\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:15 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-23 5:31:12 Iteration 5 of 100"
      ]
     },
     {
@@ -6044,11 +6053,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:15 Total Energy -40.2286454607\r\n",
-      "T00 ERR ... 2024-8-16 5:16:15 DIIs error 0.031199442009\r\n",
-      "T00 ERR ... 2024-8-16 5:16:15 Delta Etot 0.000107884684681\r\n",
+      "T00 ERR ... 2024-8-23 5:31:12 Total Energy -40.2286454607\r\n",
+      "T00 ERR ... 2024-8-23 5:31:12 DIIs error 0.031199442009\r\n",
+      "T00 ERR ... 2024-8-23 5:31:12 Delta Etot 0.000107884684702\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:15 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-23 5:31:12 Iteration 6 of 100"
      ]
     },
     {
@@ -6056,11 +6065,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:15 Total Energy -40.2309967932\r\n",
-      "T00 ERR ... 2024-8-16 5:16:15 DIIs error 0.000318959743566\r\n",
-      "T00 ERR ... 2024-8-16 5:16:15 Delta Etot -0.00235133250542\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Total Energy -40.2309967932\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 DIIs error 0.000318959743614\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Delta Etot -0.00235133250542\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:15 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-23 5:31:13 Iteration 7 of 100"
      ]
     },
     {
@@ -6068,11 +6077,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:15 Total Energy -40.2309970481\r\n",
-      "T00 ERR ... 2024-8-16 5:16:15 DIIs error 2.0449563285e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:15 Delta Etot -2.54907206454e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Total Energy -40.2309970481\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 DIIs error 2.04495632606e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Delta Etot -2.54907234876e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:15 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-23 5:31:13 Iteration 8 of 100"
      ]
     },
     {
@@ -6080,11 +6089,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Total Energy -40.2309970483\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 DIIs error 1.08223442312e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Delta Etot -2.43453257553e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Total Energy -40.2309970483\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 DIIs error 1.08223441937e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Delta Etot -2.43502995545e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-23 5:31:13 Iteration 9 of 100"
      ]
     },
     {
@@ -6092,11 +6101,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Total Energy -40.2309970487\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 DIIs error 3.47373808631e-06\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Delta Etot -3.90031118513e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Total Energy -40.2309970487\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 DIIs error 3.47373799328e-06\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Delta Etot -3.90031118513e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-23 5:31:13 Iteration 10 of 100"
      ]
     },
     {
@@ -6104,11 +6113,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Total Energy -40.2309970487\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 DIIs error 9.07910970537e-07\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Delta Etot -4.46789272246e-11\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Total Energy -40.2309970487\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 DIIs error 9.07910925678e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Delta Etot -4.46789272246e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-23 5:31:13 Iteration 11 of 100"
      ]
     },
     {
@@ -6116,13 +6125,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Total Energy -40.2309970488\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 DIIs error 1.36526664868e-09\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Delta Etot -2.95585778076e-12\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36526665e-09\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Final Single Point Energy -40.2309970488 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Final Local Exc contribution -5.18429673679 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Final Non Local Ex contribution -1.63926632589 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Total Energy -40.2309970488\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 DIIs error 1.36526921239e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Delta Etot -2.8990143619e-12\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Total Energy has converged to -2.89901436e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36526921e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Final Single Point Energy -40.2309970488 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Final Local Exc contribution -5.18429673679 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Final Non Local Ex contribution -1.63926632589 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479524769\r\n",
@@ -6142,17 +6151,17 @@
       "T00 ERR ...     14      0   +1.0903893072\r\n",
       "T00 ERR ...     15      0   +1.0921185208\r\n",
       "T00 ERR ...     16      0   +1.7121036372\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0188937217358\r\n",
       "\t\t dy=0.035289848783\r\n",
       "\t\t dz=-0.0142242586416\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 DFT calculation took 1.809902743 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 DFT calculation took 1.817378832 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -6167,21 +6176,21 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Calculated Mmn_beta (3-center-repulsion x orbitals)  "
+      "T00 ERR ... 2024-8-23 5:31:13 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Calculated Mmn_beta (3-center-repulsion x orbitals)  "
      ]
     },
     {
@@ -6189,7 +6198,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-8-23 5:31:13 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -6197,10 +6206,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Scissor shifting DFT energies by: 0 Hrt"
+      "T00 ERR ... 2024-8-23 5:31:13 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Scissor shifting DFT energies by: 0 Hrt"
      ]
     },
     {
@@ -6227,8 +6236,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550602 DQP = -10.550788 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824116 DQP = -0.824559 \r\n",
@@ -6247,23 +6256,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185687 DQP = +1.191528 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187296 DQP = +1.289803 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933786 DQP = +1.947617 \r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 GW calculation took 0.145819257 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16    2           50 \t 8.61e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16- Davidson ran for 0.00737441secs.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 GW calculation took 0.138517052 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13    2           50 \t 8.61e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13- Davidson ran for 0.007251051secs.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.591622701922 eV  lamdba = +106.97 nm  = +22.7934  = -11.2018\r\n",
       "T00 ERR ...    \r\n",
@@ -6287,21 +6296,21 @@
       "T00 ERR ...   T =   10 Omega = +14.373871220743 eV  lamdba = +86.27 nm  = +22.8652  = -8.4914\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 57.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16- Davidson ran for 0.008138286secs.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13- Davidson ran for 0.008173533secs.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.839021873090 eV  lamdba = +89.60 nm  = +21.2209  = +0.9784  = -8.3602\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5296 dy = -0.4114 dz = +0.3392 |d|^2 = +0.5647 f = +0.1915\r\n",
@@ -6320,18 +6329,18 @@
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 76.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601199370556 eV  lamdba = +84.92 nm  = +22.7829  = +0.3222  = -8.5039\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0465 dy = -0.1282 dz = -0.2142 |d|^2 = +0.0645 f = +0.0231\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0465 dy = +0.1282 dz = +0.2142 |d|^2 = +0.0645 f = +0.0231\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +14.637094842539 eV  lamdba = +84.72 nm  = +22.8476  = +0.2779  = -8.4884\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1202 dy = +0.0262 dz = -0.0832 |d|^2 = +0.0221 f = +0.0079\r\n",
+      "T00 ERR ...   S =    6 Omega = +14.637094842540 eV  lamdba = +84.72 nm  = +22.8476  = +0.2779  = -8.4884\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1202 dy = -0.0262 dz = +0.0832 |d|^2 = +0.0221 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990522848015 eV  lamdba = +82.72 nm  = +22.8541  = +0.7066  = -8.5702\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0542 dy = -0.0870 dz = -0.0606 |d|^2 = +0.0142 f = +0.0052\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0542 dy = +0.0870 dz = +0.0606 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.014389990471 eV  lamdba = +82.59 nm  = +22.9061  = +0.6675  = -8.5592\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0192 dy = -0.0442 dz = +0.0312 |d|^2 = +0.0033 f = +0.0012\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0192 dy = +0.0442 dz = -0.0312 |d|^2 = +0.0033 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +15.999102976036 eV  lamdba = +77.50 nm  = +23.1687  = +2.1895  = -9.3590\r\n",
@@ -6341,11 +6350,11 @@
       "T00 ERR ...   S =   10 Omega = +16.031749344903 eV  lamdba = +77.35 nm  = +23.2249  = +2.2793  = -9.4725\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4357 dy = +1.0789 dz = +0.8320 |d|^2 = +2.0461 f = +0.8037\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 BSE calculation took 0.018119694 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 BSE calculation took 0.017944245 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Evaluating interaction between polarregion 1 and qmregion 0"
+      "T00 ERR ... 2024-8-23 5:31:13 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Evaluating interaction between polarregion 1 and qmregion 0"
      ]
     },
     {
@@ -6361,9 +6370,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 CG: #iterations: 3, estimated error: 4.09466171207e-05"
+      "T00 ERR ... 2024-8-23 5:31:13 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:13 CG: #iterations: 3, estimated error: 4.09466171213e-05"
      ]
     },
     {
@@ -6374,8 +6383,8 @@
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008027741751\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001713039629\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Writing checkpoint to checkpoint_iter_6.hdf5"
+      "T00 ERR ... 2024-8-23 5:31:14 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:31:14 Writing checkpoint to checkpoint_iter_6.hdf5"
      ]
     },
     {
@@ -6384,27 +6393,27 @@
      "text": [
       "\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=2.792139747e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807227\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Region:polarregion 1 is converged deltaE=1.394087916e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 --Total Energy all regions -39.72070933\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 --Inter Region SCF Iteration 7 of 50\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:31:14 Region:polarregion 1 is converged deltaE=1.394087917e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:14 --Total Energy all regions -39.72070933\r\n",
+      "T00 ERR ... 2024-8-23 5:31:14 --Inter Region SCF Iteration 7 of 50\r\n",
+      "T00 ERR ... 2024-8-23 5:31:14 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:14 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:14 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-23 5:31:14 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-23 5:31:14 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-23 5:31:14 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-8-23 5:31:14 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-8-23 5:31:14 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:14 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-8-23 5:31:14 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:31:14 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -6414,10 +6423,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 1350 External sites\r\n",
+      "T00 ERR ... 2024-8-23 5:31:14 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-23 5:31:14 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:14 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-8-23 5:31:14 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0089 +0.0010 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0028 -0.0001\r\n",
@@ -6477,12 +6486,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-16 5:16:16 Calculating atom density for C"
+      "T00 ERR ... 2024-8-23 5:31:14 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:31:14 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-8-23 5:31:14 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-8-23 5:31:14 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-8-23 5:31:14 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-23 5:31:14 Calculating atom density for C"
      ]
     },
     {
@@ -6490,7 +6499,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:17 Calculating atom density for H"
+      "T00 ERR ... 2024-8-23 5:31:14 Calculating atom density for H"
      ]
     },
     {
@@ -6498,10 +6507,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:17 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:17 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-23 5:31:15 Iteration 1 of 100"
      ]
     },
     {
@@ -6509,11 +6518,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:17 Total Energy -40.1456786595\r\n",
-      "T00 ERR ... 2024-8-16 5:16:17 DIIs error 0.219656579317\r\n",
-      "T00 ERR ... 2024-8-16 5:16:17 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.1456786595\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 DIIs error 0.219656579317\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:17 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-23 5:31:15 Iteration 2 of 100"
      ]
     },
     {
@@ -6521,11 +6530,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:17 Total Energy -40.1815970641\r\n",
-      "T00 ERR ... 2024-8-16 5:16:17 DIIs error 0.128764124506\r\n",
-      "T00 ERR ... 2024-8-16 5:16:17 Delta Etot -0.0359184046258\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.1815970641\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 DIIs error 0.128764124506\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Delta Etot -0.0359184046258\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:17 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-23 5:31:15 Iteration 3 of 100"
      ]
     },
     {
@@ -6533,11 +6542,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.1980712894\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 DIIs error 0.079338060238\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Delta Etot -0.0164742252933\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.1980712894\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 DIIs error 0.079338060238\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Delta Etot -0.0164742252934\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-23 5:31:15 Iteration 4 of 100"
      ]
     },
     {
@@ -6545,11 +6554,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.2287320064\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 DIIs error 0.0296189713791\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Delta Etot -0.0306607169967\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.2287320064\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 DIIs error 0.0296189713791\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Delta Etot -0.0306607169966\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-23 5:31:15 Iteration 5 of 100"
      ]
     },
     {
@@ -6557,11 +6566,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.2286241232\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 DIIs error 0.0311990138352\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Delta Etot 0.00010788317428\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.2286241232\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 DIIs error 0.0311990138352\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Delta Etot 0.000107883174316\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-23 5:31:15 Iteration 6 of 100"
      ]
     },
     {
@@ -6569,11 +6578,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.2309754546\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 DIIs error 0.000318952654883\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Delta Etot -0.00235133140111\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.2309754546\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 DIIs error 0.000318952654921\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Delta Etot -0.00235133140119\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-23 5:31:15 Iteration 7 of 100"
      ]
     },
     {
@@ -6581,11 +6590,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.2309757095\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 DIIs error 2.04390221132e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Delta Etot -2.54900712093e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.2309757095\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 DIIs error 2.0439022118e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Delta Etot -2.54900683672e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-23 5:31:15 Iteration 8 of 100"
      ]
     },
     {
@@ -6593,11 +6602,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.2309757098\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 DIIs error 1.08213101551e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Delta Etot -2.43289832724e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.2309757098\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 DIIs error 1.08213101662e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Delta Etot -2.43304043579e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-23 5:31:15 Iteration 9 of 100"
      ]
     },
     {
@@ -6605,11 +6614,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.2309757102\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 DIIs error 3.48776075377e-06\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Delta Etot -3.89427157188e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.2309757102\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 DIIs error 3.48776077932e-06\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Delta Etot -3.89377419197e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-23 5:31:15 Iteration 10 of 100"
      ]
     },
     {
@@ -6617,11 +6626,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.2309757102\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 DIIs error 9.0874671769e-07\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Delta Etot -4.49347226095e-11\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.2309757102\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 DIIs error 9.08746726624e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Delta Etot -4.49702497463e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-23 5:31:15 Iteration 11 of 100"
      ]
     },
     {
@@ -6629,13 +6638,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Total Energy -40.2309757102\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 DIIs error 1.36400366569e-09\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Delta Etot -3.01270119962e-12\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Total Energy has converged to -3.0127012e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36400367e-09\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Final Single Point Energy -40.2309757102 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Final Local Exc contribution -5.18429667271 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Final Non Local Ex contribution -1.63926630408 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Total Energy -40.2309757102\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 DIIs error 1.36399356739e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Delta Etot -2.98427949019e-12\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Total Energy has converged to -2.98427949e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36399357e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Final Single Point Energy -40.2309757102 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Final Local Exc contribution -5.18429667271 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Final Non Local Ex contribution -1.63926630408 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479503288\r\n",
@@ -6655,17 +6664,17 @@
       "T00 ERR ...     14      0   +1.0904089753\r\n",
       "T00 ERR ...     15      0   +1.0921192259\r\n",
       "T00 ERR ...     16      0   +1.7121060048\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.019166430632\r\n",
       "\t\t dy=0.0353304094202\r\n",
       "\t\t dz=-0.014266790291\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 DFT calculation took 1.814091305 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 DFT calculation took 1.833081168 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -6680,21 +6689,18 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Calculated Mmn_beta (3-center-repulsion x orbitals)  "
+      "T00 ERR ... 2024-8-23 5:31:15 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Loaded Auxbasis Set aux-def2-svp"
      ]
     },
     {
@@ -6702,18 +6708,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Scissor shifting DFT energies by: 0 Hrt"
+      "T00 ERR ... 2024-8-23 5:31:15 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:15 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -6721,6 +6719,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215513 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -6740,8 +6742,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550600 DQP = -10.550785 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824114 DQP = -0.824558 \r\n",
@@ -6760,25 +6762,32 @@
       "T00 ERR ...   Level =   14 PQP = +1.185697 DQP = +1.191519 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187298 DQP = +1.289809 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933787 DQP = +1.947618 \r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 GW calculation took 0.133649061 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18    2           50 \t 8.60e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18- Davidson ran for 0.00753531secs.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 GW calculation took 0.14046617 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16    2           50 \t 8.60e-04 \t 10.00% converged"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16- Davidson ran for 0.009871661secs.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +11.590948138085 eV  lamdba = +106.98 nm  = +22.7914  = -11.2005\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.590948138084 eV  lamdba = +106.98 nm  = +22.7914  = -11.2005\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +11.768297558566 eV  lamdba = +105.37 nm  = +22.9504  = -11.1822\r\n",
       "T00 ERR ...    \r\n",
@@ -6800,72 +6809,65 @@
       "T00 ERR ...   T =   10 Omega = +14.374359431945 eV  lamdba = +86.26 nm  = +22.8657  = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18- Davidson ran for 0.009527732secs.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16- Davidson ran for 0.008441877secs.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838742603869 eV  lamdba = +89.60 nm  = +21.2209  = +0.9779  = -8.3600\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5300 dy = +0.4100 dz = -0.3395 |d|^2 = +0.5642 f = +0.1913\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.900151419310 eV  lamdba = +89.21 nm  = +21.2940  = +1.0291  = -8.4230\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1910 dy = +0.6256 dz = +0.4733 |d|^2 = +0.6519 f = +0.2220\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1910 dy = -0.6256 dz = -0.4733 |d|^2 = +0.6519 f = +0.2220\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.966090966324 eV  lamdba = +88.79 nm  = +21.3572  = +1.1855  = -8.5766\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3180 dz = -0.6421 |d|^2 = +0.9008 f = +0.3082\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3180 dz = +0.6421 |d|^2 = +0.9008 f = +0.3082\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551305432774 eV  lamdba = +85.22 nm  = +22.7166  = +0.3384  = -8.5037\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1701 dy = -0.0698 dz = +0.0436 |d|^2 = +0.0357 f = +0.0127\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 76.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    5 Omega = +14.601181237015 eV  lamdba = +84.92 nm  = +22.7825  = +0.3228  = -8.5041\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0462 dy = +0.1289 dz = +0.2153 |d|^2 = +0.0651 f = +0.0233\r\n",
+      "T00 ERR ...   S =    5 Omega = +14.601181237014 eV  lamdba = +84.92 nm  = +22.7825  = +0.3228  = -8.5041\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0462 dy = -0.1289 dz = -0.2153 |d|^2 = +0.0651 f = +0.0233\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +14.637336086247 eV  lamdba = +84.71 nm  = +22.8479  = +0.2778  = -8.4884\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1204 dy = -0.0272 dz = +0.0826 |d|^2 = +0.0221 f = +0.0079\r\n",
+      "T00 ERR ...   S =    6 Omega = +14.637336086246 eV  lamdba = +84.71 nm  = +22.8479  = +0.2778  = -8.4884\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1204 dy = +0.0272 dz = -0.0826 |d|^2 = +0.0221 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990679940380 eV  lamdba = +82.72 nm  = +22.8543  = +0.7066  = -8.5702\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0541 dy = -0.0875 dz = -0.0599 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.014630558861 eV  lamdba = +82.59 nm  = +22.9065  = +0.6672  = -8.5591\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0184 dy = +0.0440 dz = -0.0307 |d|^2 = +0.0032 f = +0.0012\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0184 dy = -0.0440 dz = +0.0307 |d|^2 = +0.0032 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +15.999045045050 eV  lamdba = +77.50 nm  = +23.1685  = +2.1889  = -9.3583\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8950 dy = -0.8747 dz = +0.5864 |d|^2 = +1.9100 f = +0.7487\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8950 dy = +0.8747 dz = -0.5864 |d|^2 = +1.9100 f = +0.7487\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 60.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +16.031795871956 eV  lamdba = +77.35 nm  = +23.2251  = +2.2796  = -9.4728\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4390 dy = -1.0806 dz = -0.8282 |d|^2 = +2.0464 f = +0.8038\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 BSE calculation took 0.019720013 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 BSE calculation took 0.020997376 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:18 Evaluating interaction between polarregion 1 and qmregion 0"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1"
      ]
     },
@@ -6874,9 +6876,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:19 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-8-16 5:16:19 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:19 CG: #iterations: 3, estimated error: 2.04896588898e-05"
+      "T00 ERR ... 2024-8-23 5:31:16 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Starting Solving for classical polarization with 1380 degrees of freedom."
      ]
     },
     {
@@ -6884,11 +6885,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 CG: #iterations: 3, estimated error: 2.04896588895e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008093249469\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001719590401\r\n",
-      "T00 ERR ... 2024-8-16 5:16:19 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-8-16 5:16:19 Writing checkpoint to checkpoint_iter_7.hdf5"
+      "T00 ERR ... 2024-8-23 5:31:16 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Writing checkpoint to checkpoint_iter_7.hdf5"
      ]
     },
     {
@@ -6896,28 +6898,35 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.107559464e-05 RMS Dmat=0.0006341409491 MaxDmat=0.003653548681\r\n",
-      "T00 ERR ... 2024-8-16 5:16:19 Region:polarregion 1 is converged deltaE=6.550771842e-06\r\n",
-      "T00 ERR ... 2024-8-16 5:16:19 --Total Energy all regions -39.72069171\r\n",
-      "T00 ERR ... 2024-8-16 5:16:19 --Inter Region SCF Iteration 8 of 50\r\n",
-      "T00 ERR ... 2024-8-16 5:16:19 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-16 5:16:19 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:19 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.107559463e-05 RMS Dmat=0.000634140949 MaxDmat=0.003653548681\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Region:polarregion 1 is converged deltaE=6.550771842e-06\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 --Total Energy all regions -39.72069171\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 --Inter Region SCF Iteration 8 of 50\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-16 5:16:19 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-16 5:16:19 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-8-16 5:16:19 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-8-16 5:16:19 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-8-16 5:16:19 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-8-16 5:16:19 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-8-16 5:16:19 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:16:19 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Loaded DFT Basis Set 3-21G with 17 functions"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -6927,10 +6936,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-8-16 5:16:19 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-16 5:16:19 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:19 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-8-16 5:16:19 1350 External sites\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0089 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0028 -0.0001\r\n",
@@ -6990,12 +6999,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:19 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:16:19 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-8-16 5:16:19 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-8-16 5:16:19 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-8-16 5:16:19 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-16 5:16:19 Calculating atom density for C"
+      "T00 ERR ... 2024-8-23 5:31:16 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -7003,7 +7010,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 Calculating atom density for H"
+      "T00 ERR ... 2024-8-23 5:31:16 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-23 5:31:16 Calculating atom density for C"
      ]
     },
     {
@@ -7011,10 +7019,18 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-23 5:31:17 Calculating atom density for H"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-23 5:31:17 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-23 5:31:17 Iteration 1 of 100"
      ]
     },
     {
@@ -7022,11 +7038,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.1456674358\r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 DIIs error 0.219656572574\r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:17 Total Energy -40.1456674358\r\n",
+      "T00 ERR ... 2024-8-23 5:31:17 DIIs error 0.219656572574\r\n",
+      "T00 ERR ... 2024-8-23 5:31:17 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-23 5:31:17 Iteration 2 of 100"
      ]
     },
     {
@@ -7034,11 +7050,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.1815858382\r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 DIIs error 0.128764125572\r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 Delta Etot -0.0359184023832\r\n",
+      "T00 ERR ... 2024-8-23 5:31:17 Total Energy -40.1815858382\r\n",
+      "T00 ERR ... 2024-8-23 5:31:17 DIIs error 0.128764125572\r\n",
+      "T00 ERR ... 2024-8-23 5:31:17 Delta Etot -0.0359184023833\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-23 5:31:17 Iteration 3 of 100"
      ]
     },
     {
@@ -7046,11 +7062,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.1980600637\r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 DIIs error 0.0793380619141\r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 Delta Etot -0.0164742254361\r\n",
+      "T00 ERR ... 2024-8-23 5:31:17 Total Energy -40.1980600637\r\n",
+      "T00 ERR ... 2024-8-23 5:31:17 DIIs error 0.0793380619141\r\n",
+      "T00 ERR ... 2024-8-23 5:31:17 Delta Etot -0.0164742254361\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-23 5:31:17 Iteration 4 of 100"
      ]
     },
     {
@@ -7058,11 +7074,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.2287207798\r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 DIIs error 0.0296187555716\r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 Delta Etot -0.0306607161757\r\n",
+      "T00 ERR ... 2024-8-23 5:31:17 Total Energy -40.2287207798\r\n",
+      "T00 ERR ... 2024-8-23 5:31:17 DIIs error 0.0296187555716\r\n",
+      "T00 ERR ... 2024-8-23 5:31:17 Delta Etot -0.0306607161758\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-23 5:31:17 Iteration 5 of 100"
      ]
     },
     {
@@ -7070,11 +7086,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.2286128974\r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 DIIs error 0.0311988005347\r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 Delta Etot 0.000107882427201\r\n",
+      "T00 ERR ... 2024-8-23 5:31:17 Total Energy -40.2286128974\r\n",
+      "T00 ERR ... 2024-8-23 5:31:17 DIIs error 0.0311988005347\r\n",
+      "T00 ERR ... 2024-8-23 5:31:17 Delta Etot 0.000107882427201\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-23 5:31:17 Iteration 6 of 100"
      ]
     },
     {
@@ -7082,11 +7098,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.2309642283\r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 DIIs error 0.00031894914\r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 Delta Etot -0.00235133091565\r\n",
+      "T00 ERR ... 2024-8-23 5:31:17 Total Energy -40.2309642283\r\n",
+      "T00 ERR ... 2024-8-23 5:31:17 DIIs error 0.000318949140008\r\n",
+      "T00 ERR ... 2024-8-23 5:31:17 Delta Etot -0.00235133091564\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-23 5:31:17 Iteration 7 of 100"
      ]
     },
     {
@@ -7094,11 +7110,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.2309644832\r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 DIIs error 2.04339949301e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 Delta Etot -2.54897592811e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Total Energy -40.2309644832\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 DIIs error 2.04339949378e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Delta Etot -2.54897621232e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-23 5:31:18 Iteration 8 of 100"
      ]
     },
     {
@@ -7106,11 +7122,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.2309644835\r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 DIIs error 1.08208146562e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 Delta Etot -2.43062459049e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Total Energy -40.2309644835\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 DIIs error 1.08208146631e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Delta Etot -2.43034037339e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-23 5:31:18 Iteration 9 of 100"
      ]
     },
     {
@@ -7118,11 +7134,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 Total Energy -40.2309644838\r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 DIIs error 3.4944197783e-06\r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 Delta Etot -3.89036358683e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Total Energy -40.2309644838\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 DIIs error 3.49441976698e-06\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Delta Etot -3.88993726119e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:20 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-23 5:31:18 Iteration 10 of 100"
      ]
     },
     {
@@ -7130,11 +7146,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Total Energy -40.2309644839\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 DIIs error 9.091331983e-07\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Delta Etot -4.51905179943e-11\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Total Energy -40.2309644839\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 DIIs error 9.09133237221e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Delta Etot -4.52260451311e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-23 5:31:18 Iteration 11 of 100"
      ]
     },
     {
@@ -7142,13 +7158,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Total Energy -40.2309644839\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 DIIs error 1.3633596601e-09\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Delta Etot -3.01980662698e-12\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Total Energy has converged to -3.01980663e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36335966e-09\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Final Single Point Energy -40.2309644839 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Final Local Exc contribution -5.18429664439 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Final Non Local Ex contribution -1.63926629433 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Total Energy -40.2309644839\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 DIIs error 1.36336727745e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Delta Etot -3.04822833641e-12\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Total Energy has converged to -3.04822834e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36336728e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Final Single Point Energy -40.2309644839 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Final Local Exc contribution -5.18429664439 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Final Non Local Ex contribution -1.63926629433 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479491943\r\n",
@@ -7168,17 +7184,24 @@
       "T00 ERR ...     14      0   +1.0904185659\r\n",
       "T00 ERR ...     15      0   +1.0921194594\r\n",
       "T00 ERR ...     16      0   +1.7121072410\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0192977061247\r\n",
       "\t\t dy=0.0353471737007\r\n",
       "\t\t dz=-0.0142862509553\r\n",
-      "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 DFT calculation took 1.822618336 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... Writing result to temp.orb"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 DFT calculation took 1.836463907 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -7193,29 +7216,22 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Calculated Mmn_beta (3-center-repulsion x orbitals)  "
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-8-23 5:31:18 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -7223,10 +7239,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Scissor shifting DFT energies by: 0 Hrt"
+      "T00 ERR ... 2024-8-23 5:31:18 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Scissor shifting DFT energies by: 0 Hrt"
      ]
     },
     {
@@ -7253,8 +7269,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550599 DQP = -10.550784 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824113 DQP = -0.824557 \r\n",
@@ -7273,27 +7289,27 @@
       "T00 ERR ...   Level =   14 PQP = +1.185714 DQP = +1.191516 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187298 DQP = +1.289807 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 GW calculation took 0.133140232 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21- Davidson ran for 0.007385421secs.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 GW calculation took 0.137555687 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18- Davidson ran for 0.007296817secs.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +11.590627550521 eV  lamdba = +106.98 nm  = +22.7905  = -11.2000\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.590627550520 eV  lamdba = +106.98 nm  = +22.7905  = -11.2000\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    2 Omega = +11.768399831501 eV  lamdba = +105.37 nm  = +22.9506  = -11.1822\r\n",
+      "T00 ERR ...   T =    2 Omega = +11.768399831500 eV  lamdba = +105.37 nm  = +22.9506  = -11.1822\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    3 Omega = +11.826923914522 eV  lamdba = +104.85 nm  = +22.4823  = -10.6554\r\n",
       "T00 ERR ...    \r\n",
@@ -7305,55 +7321,55 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.943140574725 eV  lamdba = +88.93 nm  = +22.3951  = -8.4520\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129689426818 eV  lamdba = +87.76 nm  = +22.7314  = -8.6017\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129689426817 eV  lamdba = +87.76 nm  = +22.7314  = -8.6017\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    9 Omega = +14.226327654070 eV  lamdba = +87.16 nm  = +22.8418  = -8.6155\r\n",
+      "T00 ERR ...   T =    9 Omega = +14.226327654069 eV  lamdba = +87.16 nm  = +22.8418  = -8.6155\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   10 Omega = +14.374586671073 eV  lamdba = +86.26 nm  = +22.8659  = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21- Davidson ran for 0.008114542secs.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18- Davidson ran for 0.008072604secs.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838611776691 eV  lamdba = +89.60 nm  = +21.2209  = +0.9777  = -8.3599\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5301 dy = -0.4093 dz = +0.3396 |d|^2 = +0.5639 f = +0.1912\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899998164264 eV  lamdba = +89.21 nm  = +21.2940  = +1.0288  = -8.4228\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1901 dy = +0.6257 dz = +0.4731 |d|^2 = +0.6515 f = +0.2219\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1901 dy = -0.6257 dz = -0.4731 |d|^2 = +0.6515 f = +0.2219\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.966194038942 eV  lamdba = +88.79 nm  = +21.3573  = +1.1858  = -8.5769\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3187 dz = -0.6421 |d|^2 = +0.9012 f = +0.3084\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3187 dz = +0.6421 |d|^2 = +0.9012 f = +0.3084\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    4 Omega = +14.551205121971 eV  lamdba = +85.22 nm  = +22.7164  = +0.3386  = -8.5038\r\n",
+      "T00 ERR ...   S =    4 Omega = +14.551205121970 eV  lamdba = +85.22 nm  = +22.7164  = +0.3386  = -8.5038\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1703 dy = +0.0701 dz = -0.0440 |d|^2 = +0.0359 f = +0.0128\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601169987715 eV  lamdba = +84.92 nm  = +22.7823  = +0.3231  = -8.5042\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0460 dy = +0.1293 dz = +0.2158 |d|^2 = +0.0654 f = +0.0234\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0460 dy = -0.1293 dz = -0.2158 |d|^2 = +0.0654 f = +0.0234\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +14.637446478204 eV  lamdba = +84.71 nm  = +22.8480  = +0.2778  = -8.4884\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1206 dy = -0.0277 dz = +0.0823 |d|^2 = +0.0221 f = +0.0079\r\n",
+      "T00 ERR ...   S =    6 Omega = +14.637446478203 eV  lamdba = +84.71 nm  = +22.8480  = +0.2778  = -8.4884\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1206 dy = +0.0277 dz = -0.0823 |d|^2 = +0.0221 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    7 Omega = +14.990749664800 eV  lamdba = +82.72 nm  = +22.8543  = +0.7066  = -8.5701\r\n",
+      "T00 ERR ...   S =    7 Omega = +14.990749664799 eV  lamdba = +82.72 nm  = +22.8543  = +0.7066  = -8.5701\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0540 dy = -0.0877 dz = -0.0596 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.014741423125 eV  lamdba = +82.59 nm  = +22.9067  = +0.6671  = -8.5591\r\n",
@@ -7367,11 +7383,12 @@
       "T00 ERR ...   S =   10 Omega = +16.031813694298 eV  lamdba = +77.35 nm  = +23.2251  = +2.2797  = -9.4730\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4406 dy = +1.0815 dz = +0.8264 |d|^2 = +2.0466 f = +0.8038\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 BSE calculation took 0.018114716 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 BSE calculation took 0.017755499 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Evaluating interaction between polarregion 1 and qmregion 0"
+      "T00 ERR ... 2024-8-23 5:31:18 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... Next State is: s1"
      ]
     },
     {
@@ -7379,7 +7396,14 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... Next State is: s1"
+      "T00 ERR ... 2024-8-23 5:31:18 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 CG: #iterations: 2, estimated error: 2.73665623687e-05\r\n",
+      "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
+      "T00 ERR ...   Total polar energy [hrt]= 0.0008124374894\r\n",
+      "T00 ERR ...  Total energy [hrt]= 0.001722702944\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Writing checkpoint to checkpoint_iter_8.hdf5"
      ]
     },
     {
@@ -7387,14 +7411,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 CG: #iterations: 2, estimated error: 2.73665623675e-05\r\n",
-      "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
-      "T00 ERR ...   Total polar energy [hrt]= 0.0008124374894\r\n",
-      "T00 ERR ...  Total energy [hrt]= 0.001722702944\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Writing checkpoint to checkpoint_iter_8.hdf5"
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.418497961e-06 RMS Dmat=0.000301043846 MaxDmat=0.001733243491\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Region:polarregion 1 is converged deltaE=3.112542539e-06"
      ]
     },
     {
@@ -7402,28 +7420,26 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.418497996e-06 RMS Dmat=0.000301043846 MaxDmat=0.00173324349\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Region:polarregion 1 is converged deltaE=3.112542538e-06\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 --Total Energy all regions -39.72068217\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 --Inter Region SCF Iteration 9 of 50\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 --Total Energy all regions -39.72068217\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 --Inter Region SCF Iteration 9 of 50\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -7433,10 +7449,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 1350 External sites\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-8-23 5:31:18 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -7496,12 +7512,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-16 5:16:21 Calculating atom density for C"
+      "T00 ERR ... 2024-8-23 5:31:19 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:31:19 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-8-23 5:31:19 Using hybrid functional with alpha=0.25"
      ]
     },
     {
@@ -7509,7 +7522,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:22 Calculating atom density for H"
+      "T00 ERR ... 2024-8-23 5:31:19 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-8-23 5:31:19 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-23 5:31:19 Calculating atom density for C"
      ]
     },
     {
@@ -7517,10 +7532,18 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:22 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-23 5:31:19 Calculating atom density for H"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-23 5:31:19 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:22 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-23 5:31:19 Iteration 1 of 100"
      ]
     },
     {
@@ -7528,11 +7551,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:22 Total Energy -40.145662034\r\n",
-      "T00 ERR ... 2024-8-16 5:16:22 DIIs error 0.219656569436\r\n",
-      "T00 ERR ... 2024-8-16 5:16:22 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:19 Total Energy -40.145662034\r\n",
+      "T00 ERR ... 2024-8-23 5:31:19 DIIs error 0.219656569436\r\n",
+      "T00 ERR ... 2024-8-23 5:31:19 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:22 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-23 5:31:19 Iteration 2 of 100"
      ]
     },
     {
@@ -7540,11 +7563,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:22 Total Energy -40.1815804354\r\n",
-      "T00 ERR ... 2024-8-16 5:16:22 DIIs error 0.128764126108\r\n",
-      "T00 ERR ... 2024-8-16 5:16:22 Delta Etot -0.035918401391\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.1815804354\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 DIIs error 0.128764126108\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Delta Etot -0.035918401391\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:22 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-23 5:31:20 Iteration 3 of 100"
      ]
     },
     {
@@ -7552,11 +7575,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:22 Total Energy -40.1980546609\r\n",
-      "T00 ERR ... 2024-8-16 5:16:22 DIIs error 0.0793380627148\r\n",
-      "T00 ERR ... 2024-8-16 5:16:22 Delta Etot -0.0164742255418\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.1980546609\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 DIIs error 0.0793380627148\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Delta Etot -0.0164742255419\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:22 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-23 5:31:20 Iteration 4 of 100"
      ]
     },
     {
@@ -7564,11 +7587,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:22 Total Energy -40.2287153768\r\n",
-      "T00 ERR ... 2024-8-16 5:16:22 DIIs error 0.0296186506909\r\n",
-      "T00 ERR ... 2024-8-16 5:16:22 Delta Etot -0.0306607158465\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.2287153768\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 DIIs error 0.0296186506909\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Delta Etot -0.0306607158465\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:22 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-23 5:31:20 Iteration 5 of 100"
      ]
     },
     {
@@ -7576,11 +7599,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Total Energy -40.2286074947\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 DIIs error 0.0311986969051\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Delta Etot 0.000107882067432\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.2286074947\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 DIIs error 0.0311986969051\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Delta Etot 0.000107882067432\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-23 5:31:20 Iteration 6 of 100"
      ]
     },
     {
@@ -7588,11 +7611,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Total Energy -40.2309588254\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 DIIs error 0.00031894744455\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Delta Etot -0.00235133068777\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.2309588254\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 DIIs error 0.000318947444416\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Delta Etot -0.00235133068771\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-23 5:31:20 Iteration 7 of 100"
      ]
     },
     {
@@ -7600,11 +7623,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Total Energy -40.2309590803\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 DIIs error 2.043158947e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Delta Etot -2.54895873297e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.2309590803\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 DIIs error 2.04315894637e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Delta Etot -2.54895901719e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-23 5:31:20 Iteration 8 of 100"
      ]
     },
     {
@@ -7612,11 +7635,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Total Energy -40.2309590805\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 DIIs error 1.0820576989e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Delta Etot -2.4311219704e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.2309590805\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 DIIs error 1.08205769965e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Delta Etot -2.43090880758e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-23 5:31:20 Iteration 9 of 100"
      ]
     },
     {
@@ -7624,11 +7647,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Total Energy -40.2309590809\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 DIIs error 3.4975992682e-06\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Delta Etot -3.88880039282e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.2309590809\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 DIIs error 3.49759925953e-06\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Delta Etot -3.88915566418e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-23 5:31:20 Iteration 10 of 100"
      ]
     },
     {
@@ -7636,11 +7659,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Total Energy -40.2309590809\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 DIIs error 9.09315441677e-07\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Delta Etot -4.52473614132e-11\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.2309590809\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 DIIs error 9.09315479286e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Delta Etot -4.52118342764e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-23 5:31:20 Iteration 11 of 100"
      ]
     },
     {
@@ -7648,13 +7671,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Total Energy -40.230959081\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 DIIs error 1.36305692459e-09\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Delta Etot -2.99849034491e-12\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Total Energy has converged to -2.99849034e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36305692e-09\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Final Single Point Energy -40.230959081 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Final Local Exc contribution -5.18429663115 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Final Non Local Ex contribution -1.63926628975 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Total Energy -40.230959081\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 DIIs error 1.36307442834e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Delta Etot -3.01980662698e-12\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Total Energy has converged to -3.01980663e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36307443e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Final Single Point Energy -40.230959081 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Final Local Exc contribution -5.18429663115 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Final Non Local Ex contribution -1.63926628975 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479486478\r\n",
@@ -7674,17 +7697,17 @@
       "T00 ERR ...     14      0   +1.0904231683\r\n",
       "T00 ERR ...     15      0   +1.0921195357\r\n",
       "T00 ERR ...     16      0   +1.7121078357\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0193606710084\r\n",
       "\t\t dy=0.0353547140009\r\n",
-      "\t\t dz=-0.0142953891774\r\n",
+      "\t\t dz=-0.0142953891773\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 DFT calculation took 1.819003145 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 DFT calculation took 1.835263728 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -7699,22 +7722,29 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-8-23 5:31:20 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Calculated Mmn_beta (3-center-repulsion x orbitals)  "
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -7722,10 +7752,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Scissor shifting DFT energies by: 0 Hrt"
+      "T00 ERR ... 2024-8-23 5:31:20 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Scissor shifting DFT energies by: 0 Hrt"
      ]
     },
     {
@@ -7752,8 +7782,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550784 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824557 \r\n",
@@ -7772,23 +7802,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185716 DQP = +1.191519 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187304 DQP = +1.289811 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 GW calculation took 0.130953422 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23- Davidson ran for 0.007370123secs.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 GW calculation took 0.13800425 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20- Davidson ran for 0.007264387secs.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.590450210928 eV  lamdba = +106.98 nm  = +22.7900  = -11.1996\r\n",
       "T00 ERR ...    \r\n",
@@ -7812,32 +7842,32 @@
       "T00 ERR ...   T =   10 Omega = +14.374676546668 eV  lamdba = +86.26 nm  = +22.8660  = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23- Davidson ran for 0.008136023secs.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20- Davidson ran for 0.008144158secs.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838549782372 eV  lamdba = +89.60 nm  = +21.2209  = +0.9776  = -8.3599\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5302 dy = +0.4089 dz = -0.3397 |d|^2 = +0.5638 f = +0.1911\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    2 Omega = +13.899924493519 eV  lamdba = +89.21 nm  = +21.2939  = +1.0287  = -8.4227\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1896 dy = -0.6257 dz = -0.4731 |d|^2 = +0.6513 f = +0.2218\r\n",
+      "T00 ERR ...   S =    2 Omega = +13.899924493520 eV  lamdba = +89.21 nm  = +21.2939  = +1.0287  = -8.4227\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1896 dy = +0.6257 dz = +0.4731 |d|^2 = +0.6513 f = +0.2218\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.966211980021 eV  lamdba = +88.79 nm  = +21.3573  = +1.1860  = -8.5770\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3190 dz = +0.6421 |d|^2 = +0.9014 f = +0.3084\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3190 dz = -0.6421 |d|^2 = +0.9014 f = +0.3084\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551152045788 eV  lamdba = +85.22 nm  = +22.7162  = +0.3387  = -8.5038\r\n",
@@ -7866,11 +7896,18 @@
       "T00 ERR ...   S =   10 Omega = +16.031811994955 eV  lamdba = +77.35 nm  = +23.2251  = +2.2797  = -9.4730\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4409 dy = +1.0818 dz = +0.8258 |d|^2 = +2.0466 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 BSE calculation took 0.018000133 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 BSE calculation took 0.017968831 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:23 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:20 Evaluating interaction between polarregion 1 and qmregion 0"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
       "T00 ERR ... Next State is: s1"
      ]
     },
@@ -7879,14 +7916,14 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:24 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-8-16 5:16:24 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:24 CG: #iterations: 1, estimated error: 4.81073266964e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:21 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:31:21 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:21 CG: #iterations: 1, estimated error: 4.81073266921e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008138909845\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001724156439\r\n",
-      "T00 ERR ... 2024-8-16 5:16:24 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-8-16 5:16:24 Writing checkpoint to checkpoint_iter_9.hdf5"
+      "T00 ERR ... 2024-8-23 5:31:21 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:31:21 Writing checkpoint to checkpoint_iter_9.hdf5"
      ]
     },
     {
@@ -7894,28 +7931,28 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=3.124694246e-06 RMS Dmat=0.0001436156627 MaxDmat=0.0008267815801\r\n",
-      "T00 ERR ... 2024-8-16 5:16:24 Region:polarregion 1 is converged deltaE=1.453495101e-06\r\n",
-      "T00 ERR ... 2024-8-16 5:16:24 --Total Energy all regions -39.7206776\r\n",
-      "T00 ERR ... 2024-8-16 5:16:24 --Inter Region SCF Iteration 10 of 50\r\n",
-      "T00 ERR ... 2024-8-16 5:16:24 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-16 5:16:24 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:24 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=3.124694288e-06 RMS Dmat=0.0001436156627 MaxDmat=0.0008267815801\r\n",
+      "T00 ERR ... 2024-8-23 5:31:21 Region:polarregion 1 is converged deltaE=1.453495101e-06\r\n",
+      "T00 ERR ... 2024-8-23 5:31:21 --Total Energy all regions -39.7206776\r\n",
+      "T00 ERR ... 2024-8-23 5:31:21 --Inter Region SCF Iteration 10 of 50\r\n",
+      "T00 ERR ... 2024-8-23 5:31:21 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:21 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:21 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-16 5:16:24 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-16 5:16:24 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-23 5:31:21 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-23 5:31:21 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-8-16 5:16:24 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-8-16 5:16:24 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-8-16 5:16:24 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-8-16 5:16:24 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-8-16 5:16:24 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:16:24 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-23 5:31:21 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-8-23 5:31:21 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-8-23 5:31:21 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:21 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-8-23 5:31:21 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:31:21 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -7925,10 +7962,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-8-16 5:16:24 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-16 5:16:24 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:24 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-8-16 5:16:24 1350 External sites\r\n",
+      "T00 ERR ... 2024-8-23 5:31:21 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-23 5:31:21 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:21 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-8-23 5:31:21 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -7988,9 +8025,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:24 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:16:24 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-8-16 5:16:24 Using hybrid functional with alpha=0.25"
+      "T00 ERR ... 2024-8-23 5:31:21 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:31:21 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-8-23 5:31:21 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-8-23 5:31:21 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-8-23 5:31:21 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-23 5:31:21 Calculating atom density for C"
      ]
     },
     {
@@ -7998,9 +8038,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:24 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-8-16 5:16:24 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-16 5:16:24 Calculating atom density for C"
+      "T00 ERR ... 2024-8-23 5:31:22 Calculating atom density for H"
      ]
     },
     {
@@ -8008,18 +8046,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:24 Calculating atom density for H"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-23 5:31:22 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-23 5:31:22 Iteration 1 of 100"
      ]
     },
     {
@@ -8027,11 +8057,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.1456604338\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 DIIs error 0.219656568785\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:22 Total Energy -40.1456604338\r\n",
+      "T00 ERR ... 2024-8-23 5:31:22 DIIs error 0.219656568785\r\n",
+      "T00 ERR ... 2024-8-23 5:31:22 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-23 5:31:22 Iteration 2 of 100"
      ]
     },
     {
@@ -8039,11 +8069,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.1815788354\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 DIIs error 0.128764126716\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Delta Etot -0.035918401647\r\n",
+      "T00 ERR ... 2024-8-23 5:31:22 Total Energy -40.1815788354\r\n",
+      "T00 ERR ... 2024-8-23 5:31:22 DIIs error 0.128764126716\r\n",
+      "T00 ERR ... 2024-8-23 5:31:22 Delta Etot -0.035918401647\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-23 5:31:22 Iteration 3 of 100"
      ]
     },
     {
@@ -8051,11 +8081,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.1980530614\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 DIIs error 0.0793380631784\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Delta Etot -0.0164742259409\r\n",
+      "T00 ERR ... 2024-8-23 5:31:22 Total Energy -40.1980530614\r\n",
+      "T00 ERR ... 2024-8-23 5:31:22 DIIs error 0.0793380631784\r\n",
+      "T00 ERR ... 2024-8-23 5:31:22 Delta Etot -0.016474225941\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-23 5:31:22 Iteration 4 of 100"
      ]
     },
     {
@@ -8063,11 +8093,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.2287137776\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 DIIs error 0.0296185989468\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Delta Etot -0.0306607162725\r\n",
+      "T00 ERR ... 2024-8-23 5:31:22 Total Energy -40.2287137776\r\n",
+      "T00 ERR ... 2024-8-23 5:31:22 DIIs error 0.0296185989468\r\n",
+      "T00 ERR ... 2024-8-23 5:31:22 Delta Etot -0.0306607162725\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-23 5:31:22 Iteration 5 of 100"
      ]
     },
     {
@@ -8075,11 +8105,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.2286058958\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 DIIs error 0.0311986456688\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Delta Etot 0.000107881870235\r\n",
+      "T00 ERR ... 2024-8-23 5:31:22 Total Energy -40.2286058958\r\n",
+      "T00 ERR ... 2024-8-23 5:31:22 DIIs error 0.0311986456688\r\n",
+      "T00 ERR ... 2024-8-23 5:31:22 Delta Etot 0.000107881870214\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-23 5:31:22 Iteration 6 of 100"
      ]
     },
     {
@@ -8087,11 +8117,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.2309572264\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 DIIs error 0.000318946537685\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Delta Etot -0.00235133061727\r\n",
+      "T00 ERR ... 2024-8-23 5:31:22 Total Energy -40.2309572264\r\n",
+      "T00 ERR ... 2024-8-23 5:31:22 DIIs error 0.000318946537712\r\n",
+      "T00 ERR ... 2024-8-23 5:31:22 Delta Etot -0.00235133061724\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-23 5:31:22 Iteration 7 of 100"
      ]
     },
     {
@@ -8099,11 +8129,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.2309574813\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 DIIs error 2.04304566864e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Delta Etot -2.54895077489e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:31:22 Total Energy -40.2309574813\r\n",
+      "T00 ERR ... 2024-8-23 5:31:22 DIIs error 2.04304566812e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:22 Delta Etot -2.54895105911e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-23 5:31:22 Iteration 8 of 100"
      ]
     },
     {
@@ -8111,11 +8141,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.2309574815\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 DIIs error 1.08204648222e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Delta Etot -2.42991404775e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:22 Total Energy -40.2309574815\r\n",
+      "T00 ERR ... 2024-8-23 5:31:22 DIIs error 1.08204648312e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:22 Delta Etot -2.42941666784e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-23 5:31:22 Iteration 9 of 100"
      ]
     },
     {
@@ -8123,11 +8153,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.2309574819\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 DIIs error 3.49909565171e-06\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Delta Etot -3.88929777273e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Total Energy -40.2309574819\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 DIIs error 3.49909568455e-06\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Delta Etot -3.88951093555e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-23 5:31:23 Iteration 10 of 100"
      ]
     },
     {
@@ -8135,11 +8165,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.230957482\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 DIIs error 9.09400778038e-07\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Delta Etot -4.528288855e-11\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Total Energy -40.230957482\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 DIIs error 9.0940079009e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Delta Etot -4.52189397038e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-23 5:31:23 Iteration 11 of 100"
      ]
     },
     {
@@ -8147,13 +8177,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Total Energy -40.230957482\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 DIIs error 1.36293865193e-09\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Delta Etot -3.06954461848e-12\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Total Energy has converged to -3.06954462e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36293865e-09\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Final Single Point Energy -40.230957482 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Final Local Exc contribution -5.18429662622 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Final Non Local Ex contribution -1.63926628795 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Total Energy -40.230957482\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 DIIs error 1.36293586366e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Delta Etot -3.09796632791e-12\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Total Energy has converged to -3.09796633e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36293586e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Final Single Point Energy -40.230957482 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Final Local Exc contribution -5.18429662622 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Final Non Local Ex contribution -1.63926628795 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479484809\r\n",
@@ -8173,24 +8203,17 @@
       "T00 ERR ...     14      0   +1.0904252837\r\n",
       "T00 ERR ...     15      0   +1.0921194365\r\n",
       "T00 ERR ...     16      0   +1.7121080246\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0193908901714\r\n",
       "\t\t dy=0.0353579235205\r\n",
       "\t\t dz=-0.0142991897414\r\n",
-      "T00 ERR ... Writing result to temp.orb"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 DFT calculation took 1.823802391 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... Writing result to temp.orb\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 DFT calculation took 1.817987915 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -8205,22 +8228,21 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:25 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-8-23 5:31:23 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Calculated Mmn_beta (3-center-repulsion x orbitals)  "
      ]
     },
     {
@@ -8228,10 +8250,18 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Scissor shifting DFT energies by: 0 Hrt"
+      "T00 ERR ... 2024-8-23 5:31:23 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Scissor shifting DFT energies by: 0 Hrt"
      ]
     },
     {
@@ -8258,8 +8288,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550784 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824557 \r\n",
@@ -8278,23 +8308,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185717 DQP = +1.191519 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187307 DQP = +1.289811 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 GW calculation took 0.134540811 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26- Davidson ran for 0.007421519secs.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 GW calculation took 0.14213278 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23- Davidson ran for 0.007307498secs.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.590378251002 eV  lamdba = +106.99 nm  = +22.7898  = -11.1995\r\n",
       "T00 ERR ...    \r\n",
@@ -8302,7 +8332,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    3 Omega = +11.827147917115 eV  lamdba = +104.84 nm  = +22.4836  = -10.6565\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    4 Omega = +11.875176908406 eV  lamdba = +104.42 nm  = +22.4497  = -10.5745\r\n",
+      "T00 ERR ...   T =    4 Omega = +11.875176908407 eV  lamdba = +104.42 nm  = +22.4497  = -10.5745\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    5 Omega = +13.656602547567 eV  lamdba = +90.80 nm  = +22.2469  = -8.5903\r\n",
       "T00 ERR ...    \r\n",
@@ -8318,21 +8348,21 @@
       "T00 ERR ...   T =   10 Omega = +14.374727953325 eV  lamdba = +86.26 nm  = +22.8660  = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26- Davidson ran for 0.008130693secs.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23- Davidson ran for 0.0081774secs.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838520845897 eV  lamdba = +89.60 nm  = +21.2209  = +0.9775  = -8.3599\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4088 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
@@ -8359,10 +8389,10 @@
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990787877179 eV  lamdba = +82.72 nm  = +22.8544  = +0.7066  = -8.5701\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.014795400448 eV  lamdba = +82.59 nm  = +22.9068  = +0.6670  = -8.5591\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0178 dy = +0.0439 dz = -0.0304 |d|^2 = +0.0032 f = +0.0012\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0178 dy = -0.0439 dz = +0.0304 |d|^2 = +0.0032 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +15.998976143327 eV  lamdba = +77.50 nm  = +23.1683  = +2.1885  = -9.3578\r\n",
@@ -8372,11 +8402,18 @@
       "T00 ERR ...   S =   10 Omega = +16.031815738035 eV  lamdba = +77.35 nm  = +23.2251  = +2.2797  = -9.4730\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4413 dy = +1.0820 dz = +0.8254 |d|^2 = +2.0467 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 BSE calculation took 0.018104689 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 BSE calculation took 0.018063629 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Evaluating interaction between polarregion 1 and qmregion 0"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
       "T00 ERR ... Next State is: s1"
      ]
     },
@@ -8385,14 +8422,14 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 CG: #iterations: 1, estimated error: 2.3510193397e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 CG: #iterations: 1, estimated error: 2.35101934207e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008146013497\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001724866804\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Writing checkpoint to checkpoint_iter_10.hdf5"
+      "T00 ERR ... 2024-8-23 5:31:23 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Writing checkpoint to checkpoint_iter_10.hdf5"
      ]
     },
     {
@@ -8400,35 +8437,28 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.355845261e-07 RMS Dmat=6.754438189e-05 MaxDmat=0.000388275171\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Region:polarregion 1 is converged deltaE=7.10365135e-07\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 --Total Energy all regions -39.72067635\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 --Inter Region SCF Iteration 11 of 50\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.355845261e-07 RMS Dmat=6.754438197e-05 MaxDmat=0.0003882751716\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Region:polarregion 1 is converged deltaE=7.103651356e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 --Total Energy all regions -39.72067635\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 --Inter Region SCF Iteration 11 of 50\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Loaded DFT Basis Set 3-21G with 17 functions"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -8438,10 +8468,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 1350 External sites\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -8501,9 +8531,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Using hybrid functional with alpha=0.25"
+      "T00 ERR ... 2024-8-23 5:31:23 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-23 5:31:23 Calculating atom density for C"
      ]
     },
     {
@@ -8511,9 +8544,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-16 5:16:26 Calculating atom density for C"
+      "T00 ERR ... 2024-8-23 5:31:24 Calculating atom density for H"
      ]
     },
     {
@@ -8521,18 +8552,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:27 Calculating atom density for H"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:27 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-23 5:31:24 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:27 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-23 5:31:24 Iteration 1 of 100"
      ]
     },
     {
@@ -8540,11 +8563,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:27 Total Energy -40.1456588366\r\n",
-      "T00 ERR ... 2024-8-16 5:16:27 DIIs error 0.219656567759\r\n",
-      "T00 ERR ... 2024-8-16 5:16:27 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:24 Total Energy -40.1456588366\r\n",
+      "T00 ERR ... 2024-8-23 5:31:24 DIIs error 0.219656567759\r\n",
+      "T00 ERR ... 2024-8-23 5:31:24 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:27 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-23 5:31:24 Iteration 2 of 100"
      ]
     },
     {
@@ -8552,11 +8575,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:27 Total Energy -40.1815772378\r\n",
-      "T00 ERR ... 2024-8-16 5:16:27 DIIs error 0.1287641267\r\n",
-      "T00 ERR ... 2024-8-16 5:16:27 Delta Etot -0.0359184011559\r\n",
+      "T00 ERR ... 2024-8-23 5:31:24 Total Energy -40.1815772378\r\n",
+      "T00 ERR ... 2024-8-23 5:31:24 DIIs error 0.1287641267\r\n",
+      "T00 ERR ... 2024-8-23 5:31:24 Delta Etot -0.0359184011559\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:27 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-23 5:31:24 Iteration 3 of 100"
      ]
     },
     {
@@ -8564,11 +8587,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:27 Total Energy -40.1980514636\r\n",
-      "T00 ERR ... 2024-8-16 5:16:27 DIIs error 0.0793380633235\r\n",
-      "T00 ERR ... 2024-8-16 5:16:27 Delta Etot -0.0164742258369\r\n",
+      "T00 ERR ... 2024-8-23 5:31:24 Total Energy -40.1980514636\r\n",
+      "T00 ERR ... 2024-8-23 5:31:24 DIIs error 0.0793380633235\r\n",
+      "T00 ERR ... 2024-8-23 5:31:24 Delta Etot -0.0164742258369\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:27 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-23 5:31:24 Iteration 4 of 100"
      ]
     },
     {
@@ -8576,11 +8599,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:27 Total Energy -40.2287121796\r\n",
-      "T00 ERR ... 2024-8-16 5:16:27 DIIs error 0.0296185737691\r\n",
-      "T00 ERR ... 2024-8-16 5:16:27 Delta Etot -0.0306607159856\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Total Energy -40.2287121796\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 DIIs error 0.0296185737691\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Delta Etot -0.0306607159857\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:27 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-23 5:31:25 Iteration 5 of 100"
      ]
     },
     {
@@ -8588,11 +8611,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:27 Total Energy -40.2286042978\r\n",
-      "T00 ERR ... 2024-8-16 5:16:27 DIIs error 0.0311986208618\r\n",
-      "T00 ERR ... 2024-8-16 5:16:27 Delta Etot 0.000107881798904\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Total Energy -40.2286042978\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 DIIs error 0.0311986208618\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Delta Etot 0.00010788179889\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:27 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-23 5:31:25 Iteration 6 of 100"
      ]
     },
     {
@@ -8600,11 +8623,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:27 Total Energy -40.2309556284\r\n",
-      "T00 ERR ... 2024-8-16 5:16:27 DIIs error 0.000318946182071\r\n",
-      "T00 ERR ... 2024-8-16 5:16:27 Delta Etot -0.00235133055176\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Total Energy -40.2309556284\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 DIIs error 0.00031894618211\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Delta Etot -0.00235133055175\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:27 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-23 5:31:25 Iteration 7 of 100"
      ]
     },
     {
@@ -8612,11 +8635,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Total Energy -40.2309558832\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 DIIs error 2.04299058522e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Delta Etot -2.5489475064e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Total Energy -40.2309558832\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 DIIs error 2.0429905848e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Delta Etot -2.54894764851e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-23 5:31:25 Iteration 8 of 100"
      ]
     },
     {
@@ -8624,11 +8647,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Total Energy -40.2309558835\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 DIIs error 1.08204104567e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Delta Etot -2.42955877638e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Total Energy -40.2309558835\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 DIIs error 1.08204104251e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Delta Etot -2.42955877638e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-23 5:31:25 Iteration 9 of 100"
      ]
     },
     {
@@ -8636,11 +8659,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Total Energy -40.2309558839\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 DIIs error 3.49982300311e-06\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Delta Etot -3.88880039282e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Total Energy -40.2309558839\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 DIIs error 3.49982294752e-06\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Delta Etot -3.88844512145e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-23 5:31:25 Iteration 10 of 100"
      ]
     },
     {
@@ -8648,11 +8671,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Total Energy -40.2309558839\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 DIIs error 9.09442028394e-07\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Delta Etot -4.53397319689e-11\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Total Energy -40.2309558839\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 DIIs error 9.09442044534e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Delta Etot -4.53681536783e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-23 5:31:25 Iteration 11 of 100"
      ]
     },
     {
@@ -8660,13 +8683,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Total Energy -40.2309558839\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 DIIs error 1.36280447024e-09\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Delta Etot -2.93454149869e-12\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Total Energy has converged to -2.9345415e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36280447e-09\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Final Single Point Energy -40.2309558839 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Final Local Exc contribution -5.18429662278 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Final Non Local Ex contribution -1.6392662868 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Total Energy -40.2309558839\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 DIIs error 1.36281832684e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Delta Etot -2.95585778076e-12\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36281833e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Final Single Point Energy -40.2309558839 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Final Local Exc contribution -5.18429662278 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Final Non Local Ex contribution -1.6392662868 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479483211\r\n",
@@ -8686,17 +8709,17 @@
       "T00 ERR ...     14      0   +1.0904263813\r\n",
       "T00 ERR ...     15      0   +1.0921194728\r\n",
       "T00 ERR ...     16      0   +1.7121081955\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0194054623401\r\n",
       "\t\t dy=0.035359538859\r\n",
       "\t\t dz=-0.0143011207828\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 DFT calculation took 1.822805958 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 DFT calculation took 1.831231368 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -8711,15 +8734,29 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 DFT data was created by xtp"
+      "T00 ERR ... 2024-8-23 5:31:25 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Calculated Mmn_beta (3-center-repulsion x orbitals)  "
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -8727,13 +8764,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-8-23 5:31:25 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Scissor shifting DFT energies by: 0 Hrt"
      ]
     },
     {
@@ -8741,10 +8775,6 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215514 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -8764,8 +8794,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550783 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824556 \r\n",
@@ -8784,40 +8814,33 @@
       "T00 ERR ...   Level =   14 PQP = +1.185717 DQP = +1.191513 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187297 DQP = +1.289810 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 GW calculation took 0.131071092 seconds."
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28- Davidson ran for 0.009905829secs.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 GW calculation took 0.138119625 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25- Davidson ran for 0.007315383secs.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.590344971898 eV  lamdba = +106.99 nm  = +22.7897  = -11.1994\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +11.768470634381 eV  lamdba = +105.37 nm  = +22.9508  = -11.1824\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    3 Omega = +11.827182819547 eV  lamdba = +104.84 nm  = +22.4838  = -10.6567\r\n",
+      "T00 ERR ...   T =    3 Omega = +11.827182819546 eV  lamdba = +104.84 nm  = +22.4838  = -10.6567\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    4 Omega = +11.875166718334 eV  lamdba = +104.42 nm  = +22.4496  = -10.5744\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    5 Omega = +13.656575507219 eV  lamdba = +90.80 nm  = +22.2469  = -8.5903\r\n",
+      "T00 ERR ...   T =    5 Omega = +13.656575507218 eV  lamdba = +90.80 nm  = +22.2469  = -8.5903\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    6 Omega = +13.750177897104 eV  lamdba = +90.18 nm  = +22.2952  = -8.5451\r\n",
       "T00 ERR ...    \r\n",
@@ -8826,70 +8849,77 @@
       "T00 ERR ...   T =    8 Omega = +14.129606648007 eV  lamdba = +87.76 nm  = +22.7313  = -8.6017\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    9 Omega = +14.226405980500 eV  lamdba = +87.16 nm  = +22.8418  = -8.6154\r\n",
+      "T00 ERR ...   T =    9 Omega = +14.226405980499 eV  lamdba = +87.16 nm  = +22.8418  = -8.6154\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.374752757973 eV  lamdba = +86.26 nm  = +22.8660  = -8.4913\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.374752757972 eV  lamdba = +86.26 nm  = +22.8660  = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28- Davidson ran for 0.008202257secs.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25    2           50 \t 9.32e-04 \t 40.00% converged"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25- Davidson ran for 0.008290944secs.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838506640191 eV  lamdba = +89.61 nm  = +21.2209  = +0.9775  = -8.3599\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5303 dy = -0.4087 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4087 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899873480357 eV  lamdba = +89.21 nm  = +21.2939  = +1.0286  = -8.4226\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1892 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6512 f = +0.2218\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1892 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6512 f = +0.2218\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    3 Omega = +13.966246528094 eV  lamdba = +88.79 nm  = +21.3573  = +1.1861  = -8.5771\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3192 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085\r\n",
+      "T00 ERR ...   S =    3 Omega = +13.966246528093 eV  lamdba = +88.79 nm  = +21.3573  = +1.1861  = -8.5771\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3192 dz = +0.6421 |d|^2 = +0.9016 f = +0.3085\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551119373005 eV  lamdba = +85.22 nm  = +22.7161  = +0.3388  = -8.5038\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0703 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601149540691 eV  lamdba = +84.92 nm  = +22.7821  = +0.3233  = -8.5043\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0459 dy = -0.1296 dz = -0.2162 |d|^2 = +0.0657 f = +0.0235\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +14.637535725429 eV  lamdba = +84.71 nm  = +22.8482  = +0.2777  = -8.4883\r\n",
+      "T00 ERR ...   S =    6 Omega = +14.637535725428 eV  lamdba = +84.71 nm  = +22.8482  = +0.2777  = -8.4883\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1207 dy = +0.0281 dz = -0.0820 |d|^2 = +0.0221 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990795226242 eV  lamdba = +82.72 nm  = +22.8544  = +0.7066  = -8.5701\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.014806800724 eV  lamdba = +82.59 nm  = +22.9069  = +0.6670  = -8.5590\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0177 dy = +0.0439 dz = -0.0303 |d|^2 = +0.0032 f = +0.0012\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0177 dy = -0.0439 dz = +0.0303 |d|^2 = +0.0032 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +15.998973119254 eV  lamdba = +77.50 nm  = +23.1683  = +2.1885  = -9.3577\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8939 dy = -0.8746 dz = +0.5877 |d|^2 = +1.9093 f = +0.7484\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 60.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   10 Omega = +16.031817507850 eV  lamdba = +77.35 nm  = +23.2251  = +2.2797  = -9.4731\r\n",
+      "T00 ERR ...   S =   10 Omega = +16.031817507849 eV  lamdba = +77.35 nm  = +23.2251  = +2.2797  = -9.4731\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4415 dy = +1.0821 dz = +0.8252 |d|^2 = +2.0467 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 BSE calculation took 0.020687683 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 BSE calculation took 0.018297107 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:25 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1"
      ]
     },
@@ -8898,8 +8928,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Starting Solving for classical polarization with 1380 degrees of freedom."
+      "T00 ERR ... 2024-8-23 5:31:26 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:31:26 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:26 CG: #iterations: 1, estimated error: 1.15274917819e-05"
      ]
     },
     {
@@ -8907,12 +8938,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 CG: #iterations: 1, estimated error: 1.15274917776e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008149399292\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001725205383\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Writing checkpoint to checkpoint_iter_11.hdf5"
+      "T00 ERR ... 2024-8-23 5:31:26 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:31:26 Writing checkpoint to checkpoint_iter_11.hdf5"
      ]
     },
     {
@@ -8920,35 +8950,28 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.075990653e-06 RMS Dmat=3.268857258e-05 MaxDmat=0.0001881162368\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Region:polarregion 1 is converged deltaE=3.38579557e-07\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 --Total Energy all regions -39.72067494\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 --Inter Region SCF Iteration 12 of 50\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.075990603e-06 RMS Dmat=3.268857262e-05 MaxDmat=0.000188116237\r\n",
+      "T00 ERR ... 2024-8-23 5:31:26 Region:polarregion 1 is converged deltaE=3.385795575e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:31:26 --Total Energy all regions -39.72067494\r\n",
+      "T00 ERR ... 2024-8-23 5:31:26 --Inter Region SCF Iteration 12 of 50\r\n",
+      "T00 ERR ... 2024-8-23 5:31:26 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:26 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:26 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-23 5:31:26 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-23 5:31:26 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Loaded DFT Basis Set 3-21G with 17 functions"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-23 5:31:26 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-8-23 5:31:26 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-8-23 5:31:26 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:26 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-8-23 5:31:26 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:31:26 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -8958,10 +8981,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-8-16 5:16:28 1350 External sites\r\n",
+      "T00 ERR ... 2024-8-23 5:31:26 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-23 5:31:26 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:26 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-8-23 5:31:26 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -9021,10 +9044,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:29 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:16:29 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-8-16 5:16:29 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-8-16 5:16:29 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-8-23 5:31:26 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:31:26 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-8-23 5:31:26 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-8-23 5:31:26 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-8-23 5:31:26 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-23 5:31:26 Calculating atom density for C"
      ]
     },
     {
@@ -9032,8 +9057,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:29 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-16 5:16:29 Calculating atom density for C"
+      "T00 ERR ... 2024-8-23 5:31:27 Calculating atom density for H"
      ]
     },
     {
@@ -9041,18 +9065,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:29 Calculating atom density for H"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:29 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-23 5:31:27 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:29 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-23 5:31:27 Iteration 1 of 100"
      ]
     },
     {
@@ -9060,11 +9076,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.1456579855\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 DIIs error 0.219656567285\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.1456579855\r\n",
+      "T00 ERR ... 2024-8-23 5:31:27 DIIs error 0.219656567285\r\n",
+      "T00 ERR ... 2024-8-23 5:31:27 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-23 5:31:27 Iteration 2 of 100"
      ]
     },
     {
@@ -9072,11 +9088,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.1815763865\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 DIIs error 0.128764126699\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Delta Etot -0.0359184009341\r\n",
+      "T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.1815763865\r\n",
+      "T00 ERR ... 2024-8-23 5:31:27 DIIs error 0.128764126699\r\n",
+      "T00 ERR ... 2024-8-23 5:31:27 Delta Etot -0.0359184009341\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-23 5:31:27 Iteration 3 of 100"
      ]
     },
     {
@@ -9084,11 +9100,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.1980506123\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 DIIs error 0.0793380633948\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Delta Etot -0.0164742257932\r\n",
+      "T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.1980506123\r\n",
+      "T00 ERR ... 2024-8-23 5:31:27 DIIs error 0.0793380633948\r\n",
+      "T00 ERR ... 2024-8-23 5:31:27 Delta Etot -0.0164742257932\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-23 5:31:27 Iteration 4 of 100"
      ]
     },
     {
@@ -9096,11 +9112,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.2287113281\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 DIIs error 0.02961856188\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Delta Etot -0.0306607158591\r\n",
+      "T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.2287113281\r\n",
+      "T00 ERR ... 2024-8-23 5:31:27 DIIs error 0.02961856188\r\n",
+      "T00 ERR ... 2024-8-23 5:31:27 Delta Etot -0.0306607158591\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-23 5:31:27 Iteration 5 of 100"
      ]
     },
     {
@@ -9108,11 +9124,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.2286034464\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 DIIs error 0.0311986091432\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Delta Etot 0.000107881764478\r\n",
+      "T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.2286034464\r\n",
+      "T00 ERR ... 2024-8-23 5:31:27 DIIs error 0.0311986091432\r\n",
+      "T00 ERR ... 2024-8-23 5:31:27 Delta Etot 0.000107881764478\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-23 5:31:27 Iteration 6 of 100"
      ]
     },
     {
@@ -9120,11 +9136,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.2309547769\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 DIIs error 0.000318946011575\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Delta Etot -0.00235133052112\r\n",
+      "T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.2309547769\r\n",
+      "T00 ERR ... 2024-8-23 5:31:27 DIIs error 0.000318946011534\r\n",
+      "T00 ERR ... 2024-8-23 5:31:27 Delta Etot -0.00235133052114\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-23 5:31:27 Iteration 7 of 100"
      ]
     },
     {
@@ -9132,11 +9148,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.2309550318\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 DIIs error 2.0429643801e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Delta Etot -2.54894565899e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.2309550318\r\n",
+      "T00 ERR ... 2024-8-23 5:31:27 DIIs error 2.04296438125e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:27 Delta Etot -2.54894544582e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-23 5:31:27 Iteration 8 of 100"
      ]
     },
     {
@@ -9144,11 +9160,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.230955032\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 DIIs error 1.08203845908e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Delta Etot -2.43041142767e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.230955032\r\n",
+      "T00 ERR ... 2024-8-23 5:31:27 DIIs error 1.08203845805e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:27 Delta Etot -2.43076669904e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-23 5:31:27 Iteration 9 of 100"
      ]
     },
     {
@@ -9156,11 +9172,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.2309550324\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 DIIs error 3.50016891185e-06\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Delta Etot -3.88865828427e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:27 Total Energy -40.2309550324\r\n",
+      "T00 ERR ... 2024-8-23 5:31:27 DIIs error 3.50016888996e-06\r\n",
+      "T00 ERR ... 2024-8-23 5:31:27 Delta Etot -3.88823195863e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-23 5:31:27 Iteration 10 of 100"
      ]
     },
     {
@@ -9168,11 +9184,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.2309550325\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 DIIs error 9.09461754644e-07\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Delta Etot -4.52899939773e-11\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Total Energy -40.2309550325\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 DIIs error 9.09461749384e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Delta Etot -4.53610482509e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-23 5:31:28 Iteration 11 of 100"
      ]
     },
     {
@@ -9180,13 +9196,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Total Energy -40.2309550325\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 DIIs error 1.36284417068e-09\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Delta Etot -2.98427949019e-12\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Total Energy has converged to -2.98427949e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36284417e-09\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Final Single Point Energy -40.2309550325 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Final Local Exc contribution -5.18429662116 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Final Non Local Ex contribution -1.63926628625 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Total Energy -40.2309550325\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 DIIs error 1.36284511649e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Delta Etot -2.98427949019e-12\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Total Energy has converged to -2.98427949e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36284512e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Final Single Point Energy -40.2309550325 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Final Local Exc contribution -5.18429662116 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Final Non Local Ex contribution -1.63926628625 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479482359\r\n",
@@ -9206,17 +9222,17 @@
       "T00 ERR ...     14      0   +1.0904269123\r\n",
       "T00 ERR ...     15      0   +1.0921195005\r\n",
       "T00 ERR ...     16      0   +1.7121082860\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0194123783367\r\n",
       "\t\t dy=0.0353603058229\r\n",
-      "\t\t dz=-0.0143020631976\r\n",
+      "\t\t dz=-0.0143020631975\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 DFT calculation took 1.899517117 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 DFT calculation took 1.880323192 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -9231,29 +9247,20 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 DFT data was created by xtp"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:30 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-8-23 5:31:28 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Calculating Mmn_beta (3-center-repulsion x orbitals)  "
      ]
     },
     {
@@ -9261,10 +9268,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Scissor shifting DFT energies by: 0 Hrt"
+      "T00 ERR ... 2024-8-23 5:31:28 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -9272,6 +9277,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215514 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -9291,8 +9300,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550783 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824556 \r\n",
@@ -9311,23 +9320,23 @@
       "T00 ERR ...   Level =   14 PQP = +1.185718 DQP = +1.191513 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187298 DQP = +1.289817 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933788 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 GW calculation took 0.131706523 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31- Davidson ran for 0.007340194secs.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 GW calculation took 0.138549355 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28- Davidson ran for 0.007224669secs.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.590329093675 eV  lamdba = +106.99 nm  = +22.7897  = -11.1994\r\n",
       "T00 ERR ...    \r\n",
@@ -9343,73 +9352,80 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.943372794006 eV  lamdba = +88.93 nm  = +22.3953  = -8.4519\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129601334528 eV  lamdba = +87.76 nm  = +22.7313  = -8.6017\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129601334527 eV  lamdba = +87.76 nm  = +22.7313  = -8.6017\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226411027887 eV  lamdba = +87.16 nm  = +22.8418  = -8.6154\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   10 Omega = +14.374764553030 eV  lamdba = +86.26 nm  = +22.8661  = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.0%\r\n",
-      "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31- Davidson ran for 0.008234126secs.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Solved BSE for singlets \r\n",
+      "T00 ERR ...    "
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28- Davidson ran for 0.009387138secs.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838499953470 eV  lamdba = +89.61 nm  = +21.2209  = +0.9775  = -8.3599\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5303 dy = -0.4087 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4087 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899865540830 eV  lamdba = +89.21 nm  = +21.2939  = +1.0286  = -8.4226\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1892 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6512 f = +0.2217\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1892 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6512 f = +0.2217\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.966251916705 eV  lamdba = +88.79 nm  = +21.3573  = +1.1861  = -8.5772\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3193 dz = +0.6421 |d|^2 = +0.9016 f = +0.3085\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3193 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551114195996 eV  lamdba = +85.22 nm  = +22.7161  = +0.3388  = -8.5038\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1704 dy = +0.0703 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601148896628 eV  lamdba = +84.92 nm  = +22.7821  = +0.3234  = -8.5043\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0459 dy = +0.1296 dz = +0.2162 |d|^2 = +0.0657 f = +0.0235\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0459 dy = -0.1296 dz = -0.2162 |d|^2 = +0.0657 f = +0.0235\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.637541448206 eV  lamdba = +84.71 nm  = +22.8482  = +0.2777  = -8.4883\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1207 dy = -0.0282 dz = +0.0820 |d|^2 = +0.0221 f = +0.0079\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1207 dy = +0.0282 dz = -0.0820 |d|^2 = +0.0221 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.990798793286 eV  lamdba = +82.72 nm  = +22.8544  = +0.7066  = -8.5701\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.014812454504 eV  lamdba = +82.59 nm  = +22.9069  = +0.6670  = -8.5590\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0177 dy = -0.0439 dz = +0.0303 |d|^2 = +0.0032 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +15.998971734874 eV  lamdba = +77.50 nm  = +23.1683  = +2.1885  = -9.3577\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8939 dy = +0.8746 dz = -0.5878 |d|^2 = +1.9093 f = +0.7484\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8939 dy = -0.8746 dz = +0.5878 |d|^2 = +1.9093 f = +0.7484\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 60.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +16.031818467738 eV  lamdba = +77.35 nm  = +23.2251  = +2.2798  = -9.4731\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4416 dy = -1.0821 dz = -0.8251 |d|^2 = +2.0467 f = +0.8039\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4416 dy = +1.0821 dz = +0.8251 |d|^2 = +2.0467 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 BSE calculation took 0.018091521 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 BSE calculation took 0.019256732 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1"
      ]
     },
@@ -9418,7 +9434,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Evaluating interaction between polarregion 1 and staticregion 2"
+      "T00 ERR ... 2024-8-23 5:31:28 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 CG: #iterations: 0, estimated error: 2.59639219575e-05"
      ]
     },
     {
@@ -9426,13 +9444,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 CG: #iterations: 0, estimated error: 2.59639220137e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008150807097\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001725346164\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Writing checkpoint to checkpoint_iter_12.hdf5"
+      "T00 ERR ... 2024-8-23 5:31:28 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Writing checkpoint to checkpoint_iter_12.hdf5"
      ]
     },
     {
@@ -9440,35 +9456,28 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.057401052e-07 RMS Dmat=1.562126845e-05 MaxDmat=8.998903967e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Region:polarregion 1 is converged deltaE=1.407804557e-07\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 --Total Energy all regions -39.72067419\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 --Inter Region SCF Iteration 13 of 50\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.05740091e-07 RMS Dmat=1.562126839e-05 MaxDmat=8.998903938e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Region:polarregion 1 is converged deltaE=1.40780455e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 --Total Energy all regions -39.72067419\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 --Inter Region SCF Iteration 13 of 50\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +30.3000 +1.2704 +5.5205\r\n",
       "T00 ERR ...   H   +31.2392 +1.4802 +6.0301\r\n",
       "T00 ERR ...   H   +30.4910 +0.6554 +4.6433\r\n",
       "T00 ERR ...   H   +29.8500 +2.2100 +5.2100\r\n",
       "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Loaded DFT Basis Set 3-21G with 17 functions"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -9478,10 +9487,10 @@
       "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n",
       "T00 ERR ... \t\t Levelshift end: 0.2\r\n",
       "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 1350 External sites\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 1350 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060\r\n",
       "T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001\r\n",
@@ -9541,10 +9550,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-8-23 5:31:28 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-23 5:31:28 Calculating atom density for C"
      ]
     },
     {
@@ -9552,8 +9563,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-16 5:16:31 Calculating atom density for C"
+      "T00 ERR ... 2024-8-23 5:31:29 Calculating atom density for H"
      ]
     },
     {
@@ -9561,18 +9571,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:32 Calculating atom density for H"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:32 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-23 5:31:29 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:32 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-23 5:31:29 Iteration 1 of 100"
      ]
     },
     {
@@ -9580,11 +9582,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:32 Total Energy -40.1456570578\r\n",
-      "T00 ERR ... 2024-8-16 5:16:32 DIIs error 0.219656567344\r\n",
-      "T00 ERR ... 2024-8-16 5:16:32 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:29 Total Energy -40.1456570578\r\n",
+      "T00 ERR ... 2024-8-23 5:31:29 DIIs error 0.219656567344\r\n",
+      "T00 ERR ... 2024-8-23 5:31:29 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:32 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-23 5:31:29 Iteration 2 of 100"
      ]
     },
     {
@@ -9592,11 +9594,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:32 Total Energy -40.1815754588\r\n",
-      "T00 ERR ... 2024-8-16 5:16:32 DIIs error 0.128764126813\r\n",
-      "T00 ERR ... 2024-8-16 5:16:32 Delta Etot -0.0359184010677\r\n",
+      "T00 ERR ... 2024-8-23 5:31:29 Total Energy -40.1815754588\r\n",
+      "T00 ERR ... 2024-8-23 5:31:29 DIIs error 0.128764126813\r\n",
+      "T00 ERR ... 2024-8-23 5:31:29 Delta Etot -0.0359184010677\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:32 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-23 5:31:29 Iteration 3 of 100"
      ]
     },
     {
@@ -9604,18 +9606,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:32 Total Energy -40.1980496847"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:32 DIIs error 0.0793380634538\r\n",
-      "T00 ERR ... 2024-8-16 5:16:32 Delta Etot -0.016474225885\r\n",
+      "T00 ERR ... 2024-8-23 5:31:29 Total Energy -40.1980496847\r\n",
+      "T00 ERR ... 2024-8-23 5:31:29 DIIs error 0.0793380634538\r\n",
+      "T00 ERR ... 2024-8-23 5:31:29 Delta Etot -0.016474225885\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:32 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-23 5:31:29 Iteration 4 of 100"
      ]
     },
     {
@@ -9623,11 +9618,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:32 Total Energy -40.2287104007\r\n",
-      "T00 ERR ... 2024-8-16 5:16:32 DIIs error 0.0296185567801\r\n",
-      "T00 ERR ... 2024-8-16 5:16:32 Delta Etot -0.0306607159878\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Total Energy -40.2287104007\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 DIIs error 0.0296185567801\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Delta Etot -0.0306607159877\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:32 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-23 5:31:30 Iteration 5 of 100"
      ]
     },
     {
@@ -9635,11 +9630,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:32 Total Energy -40.228602519\r\n",
-      "T00 ERR ... 2024-8-16 5:16:32 DIIs error 0.0311986040824\r\n",
-      "T00 ERR ... 2024-8-16 5:16:32 Delta Etot 0.000107881740604\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Total Energy -40.228602519\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 DIIs error 0.0311986040824\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Delta Etot 0.00010788174059\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:32 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-23 5:31:30 Iteration 6 of 100"
      ]
     },
     {
@@ -9647,11 +9642,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:32 Total Energy -40.2309538495\r\n",
-      "T00 ERR ... 2024-8-16 5:16:32 DIIs error 0.000318945907463\r\n",
-      "T00 ERR ... 2024-8-16 5:16:32 Delta Etot -0.00235133051966\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Total Energy -40.2309538495\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 DIIs error 0.000318945907438\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Delta Etot -0.0023513305197\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:32 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-23 5:31:30 Iteration 7 of 100"
      ]
     },
     {
@@ -9659,11 +9654,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:32 Total Energy -40.2309541044\r\n",
-      "T00 ERR ... 2024-8-16 5:16:32 DIIs error 2.04295313114e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:32 Delta Etot -2.54894445106e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Total Energy -40.2309541044\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 DIIs error 2.04295312952e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Delta Etot -2.5489442379e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:32 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-23 5:31:30 Iteration 8 of 100"
      ]
     },
     {
@@ -9671,11 +9666,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Total Energy -40.2309541046\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 DIIs error 1.08203733774e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Delta Etot -2.42991404775e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Total Energy -40.2309541046\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 DIIs error 1.08203733643e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Delta Etot -2.42998510203e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-23 5:31:30 Iteration 9 of 100"
      ]
     },
     {
@@ -9683,11 +9678,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Total Energy -40.230954105\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 DIIs error 3.50031740245e-06\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Delta Etot -3.88908460991e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Total Energy -40.230954105\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 DIIs error 3.50031736696e-06\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Delta Etot -3.88851617572e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-23 5:31:30 Iteration 10 of 100"
      ]
     },
     {
@@ -9695,18 +9690,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Total Energy -40.2309541051"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 DIIs error 9.09470109106e-07\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Delta Etot -4.53184156868e-11\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Total Energy -40.2309541051\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 DIIs error 9.09470070096e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Delta Etot -4.53894699604e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-23 5:31:30 Iteration 11 of 100"
      ]
     },
     {
@@ -9714,13 +9702,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Total Energy -40.2309541051\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 DIIs error 1.36282409503e-09\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Delta Etot -3.01270119962e-12\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Total Energy has converged to -3.0127012e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3628241e-09\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Final Single Point Energy -40.2309541051 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Final Local Exc contribution -5.18429662085 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Final Non Local Ex contribution -1.63926628612 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Total Energy -40.2309541051\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 DIIs error 1.36280044711e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Delta Etot -3.01270119962e-12\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Total Energy has converged to -3.0127012e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36280045e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Final Single Point Energy -40.2309541051 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Final Local Exc contribution -5.18429662085 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Final Non Local Ex contribution -1.63926628612 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -10.1479481419\r\n",
@@ -9740,17 +9728,17 @@
       "T00 ERR ...     14      0   +1.0904272018\r\n",
       "T00 ERR ...     15      0   +1.0921195649\r\n",
       "T00 ERR ...     16      0   +1.7121083820\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0194153826546\r\n",
       "\t\t dy=0.0353605995109\r\n",
       "\t\t dz=-0.0143024467086\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 DFT calculation took 1.818365541 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 DFT calculation took 1.884360279 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 BSE Hamiltonian has size 120x120\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -9765,18 +9753,18 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   30.3000 1.2704 5.5205\r\n",
       "T00 ERR ...     1    H   31.2392 1.4802 6.0301\r\n",
       "T00 ERR ...     2    H   30.4910 0.6554 4.6433\r\n",
       "T00 ERR ...     3    H   29.8500 2.2100 5.2100\r\n",
       "T00 ERR ...     4    H   29.6200 0.7500 6.2000\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Loaded Auxbasis Set aux-def2-svp"
+      "T00 ERR ... 2024-8-23 5:31:30 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Loaded Auxbasis Set aux-def2-svp"
      ]
     },
     {
@@ -9784,10 +9772,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-8-23 5:31:30 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -9795,10 +9783,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215514 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n",
@@ -9818,8 +9806,8 @@
       "T00 ERR ...   Level =   14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n",
       "T00 ERR ...   Level =   15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n",
       "T00 ERR ...   Level =   16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -10.550598 DQP = -10.550783 \r\n",
       "T00 ERR ...   Level =    1 PQP = -0.824112 DQP = -0.824556 \r\n",
@@ -9838,86 +9826,86 @@
       "T00 ERR ...   Level =   14 PQP = +1.185718 DQP = +1.191513 \r\n",
       "T00 ERR ...   Level =   15 PQP = +1.187298 DQP = +1.289817 \r\n",
       "T00 ERR ...   Level =   16 PQP = +1.933789 DQP = +1.947619 \r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 GW calculation took 0.129690439 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33- Davidson ran for 0.007273371secs.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 GW calculation took 0.135984761 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30    1           35 \t 1.41e-02 \t  0.00% converged"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30- Davidson ran for 0.010190065secs.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +11.590322009247 eV  lamdba = +106.99 nm  = +22.7896  = -11.1994\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.590322009246 eV  lamdba = +106.99 nm  = +22.7896  = -11.1994\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    2 Omega = +11.768478789871 eV  lamdba = +105.37 nm  = +22.9508  = -11.1824\r\n",
+      "T00 ERR ...   T =    2 Omega = +11.768478789870 eV  lamdba = +105.37 nm  = +22.9508  = -11.1824\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    3 Omega = +11.827207326969 eV  lamdba = +104.84 nm  = +22.4839  = -10.6568\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    4 Omega = +11.875161108518 eV  lamdba = +104.42 nm  = +22.4495  = -10.5743\r\n",
+      "T00 ERR ...   T =    4 Omega = +11.875161108517 eV  lamdba = +104.42 nm  = +22.4495  = -10.5743\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    5 Omega = +13.656557401560 eV  lamdba = +90.80 nm  = +22.2469  = -8.5903\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    6 Omega = +13.750151204387 eV  lamdba = +90.18 nm  = +22.2952  = -8.5451\r\n",
+      "T00 ERR ...   T =    6 Omega = +13.750151204386 eV  lamdba = +90.18 nm  = +22.2952  = -8.5451\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    7 Omega = +13.943379288665 eV  lamdba = +88.93 nm  = +22.3953  = -8.4519\r\n",
+      "T00 ERR ...   T =    7 Omega = +13.943379288664 eV  lamdba = +88.93 nm  = +22.3953  = -8.4519\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129599168817 eV  lamdba = +87.76 nm  = +22.7313  = -8.6017\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129599168816 eV  lamdba = +87.76 nm  = +22.7313  = -8.6017\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226413303831 eV  lamdba = +87.16 nm  = +22.8418  = -8.6154\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.374769677449 eV  lamdba = +86.26 nm  = +22.8661  = -8.4913\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.374769677448 eV  lamdba = +86.26 nm  = +22.8661  = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33    1           35 \t 1.29e-02 \t  0.00% converged"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33- Davidson ran for 0.011121757secs.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30- Davidson ran for 0.008218484secs.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
-      "T00 ERR ...   S =    1 Omega = +13.838497169352 eV  lamdba = +89.61 nm  = +21.2209  = +0.9775  = -8.3599\r\n",
+      "T00 ERR ...   S =    1 Omega = +13.838497169351 eV  lamdba = +89.61 nm  = +21.2209  = +0.9775  = -8.3599\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4086 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    2 Omega = +13.899862166587 eV  lamdba = +89.21 nm  = +21.2939  = +1.0286  = -8.4226\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1892 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6511 f = +0.2217\r\n",
+      "T00 ERR ...   S =    2 Omega = +13.899862166586 eV  lamdba = +89.21 nm  = +21.2939  = +1.0286  = -8.4226\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1892 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6511 f = +0.2217\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +13.966254216114 eV  lamdba = +88.79 nm  = +21.3574  = +1.1861  = -8.5772\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3193 dz = +0.6421 |d|^2 = +0.9016 f = +0.3085\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3193 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    4 Omega = +14.551112061047 eV  lamdba = +85.22 nm  = +22.7161  = +0.3388  = -8.5038\r\n",
+      "T00 ERR ...   S =    4 Omega = +14.551112061046 eV  lamdba = +85.22 nm  = +22.7161  = +0.3388  = -8.5038\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0704 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    5 Omega = +14.601148654679 eV  lamdba = +84.92 nm  = +22.7821  = +0.3234  = -8.5043\r\n",
+      "T00 ERR ...   S =    5 Omega = +14.601148654678 eV  lamdba = +84.92 nm  = +22.7821  = +0.3234  = -8.5043\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0459 dy = -0.1296 dz = -0.2162 |d|^2 = +0.0657 f = +0.0235\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.6%\r\n",
       "T00 ERR ... \r\n",
@@ -9925,11 +9913,11 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1207 dy = +0.0282 dz = -0.0820 |d|^2 = +0.0221 f = +0.0079\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    7 Omega = +14.990800317418 eV  lamdba = +82.72 nm  = +22.8544  = +0.7066  = -8.5701\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052\r\n",
+      "T00 ERR ...   S =    7 Omega = +14.990800317417 eV  lamdba = +82.72 nm  = +22.8544  = +0.7066  = -8.5701\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.014814843202 eV  lamdba = +82.59 nm  = +22.9069  = +0.6670  = -8.5590\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0177 dy = -0.0439 dz = +0.0303 |d|^2 = +0.0032 f = +0.0012\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0177 dy = +0.0439 dz = -0.0303 |d|^2 = +0.0032 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +15.998971128831 eV  lamdba = +77.50 nm  = +23.1683  = +2.1885  = -9.3577\r\n",
@@ -9939,11 +9927,11 @@
       "T00 ERR ...   S =   10 Omega = +16.031818856019 eV  lamdba = +77.35 nm  = +23.2251  = +2.2798  = -9.4731\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4416 dy = +1.0821 dz = +0.8250 |d|^2 = +2.0467 f = +0.8039\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 BSE calculation took 0.021063802 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 BSE calculation took 0.021009671 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:30 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1"
      ]
     },
@@ -9952,9 +9940,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 CG: #iterations: 0, estimated error: 1.32052617388e-05"
+      "T00 ERR ... 2024-8-23 5:31:31 Evaluating interaction between polarregion 1 and staticregion 2"
      ]
     },
     {
@@ -9962,11 +9948,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
+      "T00 ERR ... 2024-8-23 5:31:31 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:31 CG: #iterations: 0, estimated error: 1.32052616746e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= 0.0009102654542\r\n",
       "T00 ERR ...   Total polar energy [hrt]= 0.0008151697285\r\n",
       "T00 ERR ...  Total energy [hrt]= 0.001725435183\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Writing checkpoint to checkpoint_iter_13.hdf5"
+      "T00 ERR ... 2024-8-23 5:31:31 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-8-23 5:31:31 Writing checkpoint to checkpoint_iter_13.hdf5"
      ]
     },
     {
@@ -9974,10 +9962,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ...  Region:qmregion 0 is converged deltaE=8.250861683e-07 RMS Dmat=6.674983963e-06 MaxDmat=3.834895729e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Region:polarregion 1 is converged deltaE=8.901880435e-08\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 --Total Energy all regions -39.72067327\r\n",
-      "T00 ERR ... 2024-8-16 5:16:33 Job converged after 13 iterations.\r\n",
+      "T00 ERR ...  Region:qmregion 0 is converged deltaE=8.250861541e-07 RMS Dmat=6.674983977e-06 MaxDmat=3.83489574e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:31 Region:polarregion 1 is converged deltaE=8.901880391e-08\r\n",
+      "T00 ERR ... 2024-8-23 5:31:31 --Total Energy all regions -39.72067327\r\n",
+      "T00 ERR ... 2024-8-23 5:31:31 Job converged after 13 iterations.\r\n",
       "T00 ERR ... Next State is: s1\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -10037,10 +10025,10 @@
    "execution_count": 28,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:16:34.536399Z",
-     "iopub.status.busy": "2024-08-16T05:16:34.536189Z",
-     "iopub.status.idle": "2024-08-16T05:16:34.539253Z",
-     "shell.execute_reply": "2024-08-16T05:16:34.538643Z"
+     "iopub.execute_input": "2024-08-23T05:31:31.838985Z",
+     "iopub.status.busy": "2024-08-23T05:31:31.838527Z",
+     "iopub.status.idle": "2024-08-23T05:31:31.841570Z",
+     "shell.execute_reply": "2024-08-23T05:31:31.840938Z"
     }
    },
    "outputs": [],
diff --git a/xtp-tutorials/QMMM_LAMMPS.html b/xtp-tutorials/QMMM_LAMMPS.html
index f51521788..482710457 100644
--- a/xtp-tutorials/QMMM_LAMMPS.html
+++ b/xtp-tutorials/QMMM_LAMMPS.html
@@ -135,7 +135,7 @@ 
Interacting with the XTP command line interface|----|—-|----|—-|----|—-|----|—-|----|—-|
-*
+**
 </pre>

 

 
 
{ldots} {ldots} Evaluating

 
0%   10   20   30   40   50   60   70   80   90   100%
 |----|—-|----|—-|----|—-|----|—-|----|—-|
-*
+**
 end{sphinxVerbatim}

 

 

 
… … Evaluating
0%   10   20   30   40   50   60   70   80   90   100%
 |----|—-|----|—-|----|—-|----|—-|----|—-|
-*

+**

 

 
 

@@ -385,7 +385,7 @@ 
Neighborlist Calculation
 
-******
+*****
 

 
 

@@ -393,7 +393,7 @@ 
Neighborlist Calculation
 
-******
+*******
 

 
 

@@ -409,7 +409,7 @@ 
Neighborlist Calculation
 
-*********
+**********
 

 
 

@@ -417,7 +417,7 @@ 
Neighborlist Calculation
 
-************
+**********
 
 

 
@@ -454,7 +454,7 @@ 
Read reorganization energies
 
 ....
-

-
-

-

-

-

-
 ... qmmm
 MST ERR Job file = 'qmmm_mm_jobs.xml', cache size =  8
 MST ERR Initialize jobs from qmmm_mm_jobs.xml
@@ -658,26 +651,18 @@ 
Compute site energy
-

-

-

-
-
-T00 ERR ... 2024-8-16 5:16:47 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
-T00 ERR ... 2024-8-16 5:16:47 --Inter Region SCF Iteration 1 of 1
-T00 ERR ... 2024-8-16 5:16:47 Evaluating polarregion 0
-T00 ERR ... 2024-8-16 5:16:47 Evaluating interaction between polarregion 0 and staticregion 1
-T00 ERR ... 2024-8-16 5:16:47 Starting Solving for classical polarization with 54 degrees of freedom.
-T00 ERR ... 2024-8-16 5:16:47 CG: #iterations: 6, estimated error: 1.81713e-05
+T00 ERR ... 2024-8-23 5:31:44 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb
+T00 ERR ... 2024-8-23 5:31:44 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
+T00 ERR ... 2024-8-23 5:31:44 --Inter Region SCF Iteration 1 of 1
+T00 ERR ... 2024-8-23 5:31:44 Evaluating polarregion 0
+T00 ERR ... 2024-8-23 5:31:44 Evaluating interaction between polarregion 0 and staticregion 1
+T00 ERR ... 2024-8-23 5:31:44 Starting Solving for classical polarization with 54 degrees of freedom.
+T00 ERR ... 2024-8-23 5:31:44 CG: #iterations: 6, estimated error: 1.81713e-05
 T00 ERR ...   Total static energy [hrt]= -0.004971088488
 T00 ERR ...   Total polar energy [hrt]= -0.0007676658977
 T00 ERR ...  Total energy [hrt]= -0.005738754386
-T00 ERR ... 2024-8-16 5:16:47 Evaluating staticregion 1
-T00 ERR ... 2024-8-16 5:16:47 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2024-8-23 5:31:44 Evaluating staticregion 1
+T00 ERR ... 2024-8-23 5:31:44 Writing checkpoint to checkpoint_iter_1.hdf5
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
@@ -685,22 +670,18 @@ 
Compute site energy
@@ -709,21 +690,25 @@ 
Compute site energy
 
 
+T00 ERR ... Reporting job results
+
+T00 ERR ... Requesting next job
+T00 ERR ... Next job: ID = 2
 T00 ERR ...  Regions created
 T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= 1
 T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14
-T00 ERR ... 2024-8-16 5:16:47 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb
-T00 ERR ... 2024-8-16 5:16:47 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
-T00 ERR ... 2024-8-16 5:16:47 --Inter Region SCF Iteration 1 of 1
-T00 ERR ... 2024-8-16 5:16:47 Evaluating polarregion 0
-T00 ERR ... 2024-8-16 5:16:47 Evaluating interaction between polarregion 0 and staticregion 1
-T00 ERR ... 2024-8-16 5:16:47 Starting Solving for classical polarization with 54 degrees of freedom.
-T00 ERR ... 2024-8-16 5:16:47 CG: #iterations: 7, estimated error: 2.093123816e-05
+T00 ERR ... 2024-8-23 5:31:44 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb
+T00 ERR ... 2024-8-23 5:31:44 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
+T00 ERR ... 2024-8-23 5:31:44 --Inter Region SCF Iteration 1 of 1
+T00 ERR ... 2024-8-23 5:31:44 Evaluating polarregion 0
+T00 ERR ... 2024-8-23 5:31:44 Evaluating interaction between polarregion 0 and staticregion 1
+T00 ERR ... 2024-8-23 5:31:44 Starting Solving for classical polarization with 54 degrees of freedom.
+T00 ERR ... 2024-8-23 5:31:44 CG: #iterations: 7, estimated error: 2.093123816e-05
 T00 ERR ...   Total static energy [hrt]= -0.005431444746
 T00 ERR ...   Total polar energy [hrt]= -0.004771992159
 T00 ERR ...  Total energy [hrt]= -0.01020343691
-T00 ERR ... 2024-8-16 5:16:47 Evaluating staticregion 1
-T00 ERR ... 2024-8-16 5:16:47 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2024-8-23 5:31:44 Evaluating staticregion 1
+T00 ERR ... 2024-8-23 5:31:44 Writing checkpoint to checkpoint_iter_1.hdf5
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
@@ -731,18 +716,18 @@ 
Compute site energy
@@ -805,7 +790,7 @@ 
Compute site energy
 
 ....
+... qmmm
 

 

 

@@ -832,7 +818,7 @@ 
Compute site energy
 
-... qmmm
+
 Found 1 states of type e
 Found 1 states of type h
 Found 2 states of type n
@@ -873,7 +859,7 @@ 
Site energy and pair energy analysisQM energy calculationQM energy calculation
 
 T00 ERR ... Next job: ID = 0=> [ 0%]
-T00 ERR ... 2024-8-16 5:16:53 Evaluating site 0
+T00 ERR ... 2024-8-23 5:31:50 Evaluating site 0
 T00 ERR ... Running DFT
 

 

@@ -1141,8 +1127,8 @@ 
QM energy calculation
 
 
-T00 ERR ... 2024-8-16 5:17:1 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08
-T00 ERR ... 2024-8-16 5:17:1 Calculating ESP at CHELPG grid points
+T00 ERR ... 2024-8-23 5:31:58 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08
+T00 ERR ... 2024-8-23 5:31:58 Calculating ESP at CHELPG grid points
 

 

 

@@ -1151,8 +1137,8 @@ 
QM energy calculation
 
 
-T00 ERR ... 2024-8-16 5:17:4 Netcharge constrained to -0
-T00 ERR ...  Sum of fitted charges: -9.85323e-16
+T00 ERR ... 2024-8-23 5:32:1 Netcharge constrained to -0
+T00 ERR ...  Sum of fitted charges: -9.29812e-16
 T00 ERR ...  RMSE of fit:  0.00257031
 T00 ERR ...  RRMSE of fit: 0.23994
 T00 ERR ... El Dipole from fitted charges [e*bohr]:
@@ -1160,13 +1146,13 @@ 
QM energy calculation

 

@@ -1195,8 +1181,8 @@ 
QM energy calculation
 
 
-T00 ERR ... 2024-8-16 5:17:12 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08
-T00 ERR ... 2024-8-16 5:17:12 Calculating ESP at CHELPG grid points
+T00 ERR ... 2024-8-23 5:32:9 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08
+T00 ERR ... 2024-8-23 5:32:9 Calculating ESP at CHELPG grid points
 

 
 

@@ -1205,8 +1191,8 @@ 
QM energy calculation
 
 
-T00 ERR ... 2024-8-16 5:17:15 Netcharge constrained to 0
-T00 ERR ...  Sum of fitted charges: 7.42462e-16
+T00 ERR ... 2024-8-23 5:32:12 Netcharge constrained to 0
+T00 ERR ...  Sum of fitted charges: 7.00828e-16
 T00 ERR ...  RMSE of fit:  0.00254811
 T00 ERR ...  RRMSE of fit: 0.238125
 T00 ERR ... El Dipole from fitted charges [e*bohr]:
@@ -1214,12 +1200,11 @@ 
QM energy calculation

 
 

@@ -1228,9 +1213,9 @@ 
QM energy calculation
 
 
+T00 ERR ... Assign jobs from stack
 T00 ERR ... Sync did not yield any new jobs.
 T00 ERR ... Next job: ID = - (none available)
-MST ERR Assign jobs from stack
 

 
 

@@ -1239,6 +1224,7 @@ 
QM energy calculation
 
 
+MST ERR Assign jobs from stack
 Changes have not been written to state file.
 

 
@@ -1269,7 +1255,7 @@ 
QM calculation for pairs
 
 T00 ERR ... Next job: ID = 0=> [ 0%]
-T00 ERR ... 2024-8-16 5:17:26 Evaluating pair 0 [0:1] out of 90067
+T00 ERR ... 2024-8-23 5:32:23 Evaluating pair 0 [0:1] out of 90067
 T00 ERR ... Running DFT
 

 
@@ -1416,7 +1402,7 @@ 
QM calculation for pairs
 
 
-T00 ERR ... 2024-8-16 5:17:46 Finished evaluating pair 0:1
+T00 ERR ... 2024-8-23 5:32:42 Finished evaluating pair 0:1
 T00 ERR ... Orb file is not saved according to options
 T00 ERR ... Reporting job results
 
@@ -1481,7 +1467,7 @@ 
QM calculation for pairs
 
 
-T00 ERR ... 2024-8-16 5:17:59 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2024-8-16 5:17:59 Constructed independent particle hamiltonian
-T00 ERR ... 2024-8-16 5:17:59 Nuclear Repulsion Energy is 206.268375
-T00 ERR ... 2024-8-16 5:17:59 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-8-23 5:32:55 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2024-8-23 5:32:55 Constructed independent particle hamiltonian
+T00 ERR ... 2024-8-23 5:32:55 Nuclear Repulsion Energy is 206.268375
+T00 ERR ... 2024-8-23 5:32:55 Using hybrid functional with alpha=0.25
 

 
 

@@ -1752,9 +1738,9 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:17:59 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-8-16 5:17:59 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-16 5:17:59 Calculating atom density for C
+T00 ERR ... 2024-8-23 5:32:55 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-23 5:32:55 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-23 5:32:55 Calculating atom density for C
 

 
 

@@ -1763,7 +1749,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:0 Calculating atom density for S
+T00 ERR ... 2024-8-23 5:32:56 Calculating atom density for S
 

 
 

@@ -1772,7 +1758,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:1 Calculating atom density for H
+T00 ERR ... 2024-8-23 5:32:58 Calculating atom density for H
 

 
 

@@ -1781,10 +1767,10 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:1 STARTING SCF cycle
+T00 ERR ... 2024-8-23 5:32:58 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:18:1 Iteration 1 of 100
+T00 ERR ... 2024-8-23 5:32:58 Iteration 1 of 100
 

 
 

@@ -1793,11 +1779,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:2 Total Energy -550.081600252
-T00 ERR ... 2024-8-16 5:18:2 DIIs error 0.200026975238
-T00 ERR ... 2024-8-16 5:18:2 Delta Etot 0
+T00 ERR ... 2024-8-23 5:32:58 Total Energy -550.081600252
+T00 ERR ... 2024-8-23 5:32:58 DIIs error 0.200026975238
+T00 ERR ... 2024-8-23 5:32:58 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:18:2 Iteration 2 of 100
+T00 ERR ... 2024-8-23 5:32:58 Iteration 2 of 100
 

 
 

@@ -1806,11 +1792,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:2 Total Energy -550.145805792
-T00 ERR ... 2024-8-16 5:18:2 DIIs error 0.125909450063
-T00 ERR ... 2024-8-16 5:18:2 Delta Etot -0.0642055404961
+T00 ERR ... 2024-8-23 5:32:58 Total Energy -550.145805792
+T00 ERR ... 2024-8-23 5:32:58 DIIs error 0.125909450063
+T00 ERR ... 2024-8-23 5:32:58 Delta Etot -0.064205540495
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:18:2 Iteration 3 of 100
+T00 ERR ... 2024-8-23 5:32:58 Iteration 3 of 100
 

 
 

@@ -1819,11 +1805,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:2 Total Energy -550.17882103
-T00 ERR ... 2024-8-16 5:18:2 DIIs error 0.0831559035579
-T00 ERR ... 2024-8-16 5:18:2 Delta Etot -0.0330152381965
+T00 ERR ... 2024-8-23 5:32:58 Total Energy -550.17882103
+T00 ERR ... 2024-8-23 5:32:58 DIIs error 0.0831559035579
+T00 ERR ... 2024-8-23 5:32:58 Delta Etot -0.0330152381989
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:18:2 Iteration 4 of 100
+T00 ERR ... 2024-8-23 5:32:58 Iteration 4 of 100
 

 
 

@@ -1832,11 +1818,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:2 Total Energy -550.244109338
-T00 ERR ... 2024-8-16 5:18:2 DIIs error 0.0176318536782
-T00 ERR ... 2024-8-16 5:18:2 Delta Etot -0.065288308089
+T00 ERR ... 2024-8-23 5:32:58 Total Energy -550.244109338
+T00 ERR ... 2024-8-23 5:32:58 DIIs error 0.0176318536782
+T00 ERR ... 2024-8-23 5:32:58 Delta Etot -0.0652883080859
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:18:2 Iteration 5 of 100
+T00 ERR ... 2024-8-23 5:32:58 Iteration 5 of 100
 

 
 

@@ -1845,11 +1831,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:2 Total Energy -550.244947894
-T00 ERR ... 2024-8-16 5:18:2 DIIs error 0.014988914191
-T00 ERR ... 2024-8-16 5:18:2 Delta Etot -0.000838555585574
+T00 ERR ... 2024-8-23 5:32:59 Total Energy -550.244947894
+T00 ERR ... 2024-8-23 5:32:59 DIIs error 0.014988914191
+T00 ERR ... 2024-8-23 5:32:59 Delta Etot -0.00083855558546
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:18:2 Iteration 6 of 100
+T00 ERR ... 2024-8-23 5:32:59 Iteration 6 of 100
 

 
 

@@ -1858,11 +1844,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:2 Total Energy -550.247082976
-T00 ERR ... 2024-8-16 5:18:2 DIIs error 0.00309252747763
-T00 ERR ... 2024-8-16 5:18:2 Delta Etot -0.0021350816811
+T00 ERR ... 2024-8-23 5:32:59 Total Energy -550.247082976
+T00 ERR ... 2024-8-23 5:32:59 DIIs error 0.00309252747754
+T00 ERR ... 2024-8-23 5:32:59 Delta Etot -0.00213508168474
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:18:2 Iteration 7 of 100
+T00 ERR ... 2024-8-23 5:32:59 Iteration 7 of 100
 

 
 

@@ -1871,11 +1857,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:2 Total Energy -550.246906584
-T00 ERR ... 2024-8-16 5:18:2 DIIs error 0.00444659224074
-T00 ERR ... 2024-8-16 5:18:2 Delta Etot 0.000176391447781
+T00 ERR ... 2024-8-23 5:32:59 Total Energy -550.246906584
+T00 ERR ... 2024-8-23 5:32:59 DIIs error 0.0044465922407
+T00 ERR ... 2024-8-23 5:32:59 Delta Etot 0.000176391447553
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:18:2 Iteration 8 of 100
+T00 ERR ... 2024-8-23 5:32:59 Iteration 8 of 100
 

 
 

@@ -1884,11 +1870,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:3 Total Energy -550.247215354
-T00 ERR ... 2024-8-16 5:18:3 DIIs error 0.000901969578927
-T00 ERR ... 2024-8-16 5:18:3 Delta Etot -0.000308769825665
+T00 ERR ... 2024-8-23 5:32:59 Total Energy -550.247215354
+T00 ERR ... 2024-8-23 5:32:59 DIIs error 0.000901969578301
+T00 ERR ... 2024-8-23 5:32:59 Delta Etot -0.00030876982396
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:18:3 Iteration 9 of 100
+T00 ERR ... 2024-8-23 5:32:59 Iteration 9 of 100
 

 
 

@@ -1897,11 +1883,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:3 Total Energy -550.247224135
-T00 ERR ... 2024-8-16 5:18:3 DIIs error 1.6635941151e-05
-T00 ERR ... 2024-8-16 5:18:3 Delta Etot -8.78082619238e-06
+T00 ERR ... 2024-8-23 5:32:59 Total Energy -550.247224135
+T00 ERR ... 2024-8-23 5:32:59 DIIs error 1.66359411871e-05
+T00 ERR ... 2024-8-23 5:32:59 Delta Etot -8.78082505551e-06
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:18:3 Iteration 10 of 100
+T00 ERR ... 2024-8-23 5:32:59 Iteration 10 of 100
 

 
 

@@ -1910,11 +1896,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:3 Total Energy -550.247224137
-T00 ERR ... 2024-8-16 5:18:3 DIIs error 7.4481665115e-06
-T00 ERR ... 2024-8-16 5:18:3 Delta Etot -2.13867679122e-09
+T00 ERR ... 2024-8-23 5:32:59 Total Energy -550.247224137
+T00 ERR ... 2024-8-23 5:32:59 DIIs error 7.44816652376e-06
+T00 ERR ... 2024-8-23 5:32:59 Delta Etot -2.13969997276e-09
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:18:3 Iteration 11 of 100
+T00 ERR ... 2024-8-23 5:32:59 Iteration 11 of 100
 

 
 

@@ -1923,11 +1909,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:3 Total Energy -550.247224137
-T00 ERR ... 2024-8-16 5:18:3 DIIs error 4.09973587585e-06
-T00 ERR ... 2024-8-16 5:18:3 Delta Etot -3.86648935091e-10
+T00 ERR ... 2024-8-23 5:33:0 Total Energy -550.247224137
+T00 ERR ... 2024-8-23 5:33:0 DIIs error 4.09973587599e-06
+T00 ERR ... 2024-8-23 5:33:0 Delta Etot -3.86762621929e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:18:3 Iteration 12 of 100
+T00 ERR ... 2024-8-23 5:33:0 Iteration 12 of 100
 

 
 

@@ -1936,11 +1922,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:3 Total Energy -550.247224138
-T00 ERR ... 2024-8-16 5:18:3 DIIs error 3.5798384989e-07
-T00 ERR ... 2024-8-16 5:18:3 Delta Etot -1.76669345819e-10
+T00 ERR ... 2024-8-23 5:33:0 Total Energy -550.247224138
+T00 ERR ... 2024-8-23 5:33:0 DIIs error 3.57983848831e-07
+T00 ERR ... 2024-8-23 5:33:0 Delta Etot -1.74509295903e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:18:3 Iteration 13 of 100
+T00 ERR ... 2024-8-23 5:33:0 Iteration 13 of 100
 

 
 

@@ -1949,11 +1935,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:3 Total Energy -550.247224138
-T00 ERR ... 2024-8-16 5:18:3 DIIs error 3.53011642309e-07
-T00 ERR ... 2024-8-16 5:18:3 Delta Etot -1.47792889038e-12
+T00 ERR ... 2024-8-23 5:33:0 Total Energy -550.247224138
+T00 ERR ... 2024-8-23 5:33:0 DIIs error 3.53011643837e-07
+T00 ERR ... 2024-8-23 5:33:0 Delta Etot -2.95585778076e-12
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:18:3 Iteration 14 of 100
+T00 ERR ... 2024-8-23 5:33:0 Iteration 14 of 100
 

 
 

@@ -1962,13 +1948,13 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:4 Total Energy -550.247224138
-T00 ERR ... 2024-8-16 5:18:4 DIIs error 1.91539334912e-08
-T00 ERR ... 2024-8-16 5:18:4 Delta Etot -1.13686837722e-12
-T00 ERR ... 2024-8-16 5:18:4 Total Energy has converged to -1.13686838e-12[Ha] after 14 iterations. DIIS error is converged up to 1.91539335e-08
-T00 ERR ... 2024-8-16 5:18:4 Final Single Point Energy -550.247224138 Ha
-T00 ERR ... 2024-8-16 5:18:4 Final Local Exc contribution -36.7123112404 Ha
-T00 ERR ... 2024-8-16 5:18:4 Final Non Local Ex contribution -11.544596585 Ha
+T00 ERR ... 2024-8-23 5:33:0 Total Energy -550.247224138
+T00 ERR ... 2024-8-23 5:33:0 DIIs error 1.91539338994e-08
+T00 ERR ... 2024-8-23 5:33:0 Delta Etot -4.54747350886e-13
+T00 ERR ... 2024-8-23 5:33:0 Total Energy has converged to -4.54747351e-13[Ha] after 14 iterations. DIIS error is converged up to 1.91539339e-08
+T00 ERR ... 2024-8-23 5:33:0 Final Single Point Energy -550.247224138 Ha
+T00 ERR ... 2024-8-23 5:33:0 Final Local Exc contribution -36.7123112404 Ha
+T00 ERR ... 2024-8-23 5:33:0 Final Non Local Ex contribution -11.544596585 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -88.9735977642
@@ -2028,17 +2014,17 @@ 
QMMM Calculations
@@ -2079,7 +2065,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:4 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-23 5:33:0 Calculated Mmn_beta (3-center-repulsion x orbitals)
 

 

 

@@ -2088,7 +2074,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:4 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-23 5:33:0 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 
 

@@ -2097,8 +2083,10 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:4 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-8-16 5:18:4 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-8-23 5:33:0 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-8-23 5:33:0 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-8-23 5:33:0 Calculated Hartree exchange contribution
+T00 ERR ... 2024-8-23 5:33:0 Scissor shifting DFT energies by: 0 Hrt
 

 
 

@@ -2107,18 +2095,8 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:4 Calculated Hartree exchange contribution
-T00 ERR ... 2024-8-16 5:18:4 Scissor shifting DFT energies by: 0 Hrt
-

-
-

-

-

-

-
-
-T00 ERR ... 2024-8-16 5:18:5 Not converged PQP states are:0
-T00 ERR ... 2024-8-16 5:18:5 Increase the grid search interval
+T00 ERR ... 2024-8-23 5:33:1 Not converged PQP states are:0
+T00 ERR ... 2024-8-23 5:33:1 Increase the grid search interval
 T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
 T00 ERR ...    DeltaHLGap = +0.166439 Hartree
 T00 ERR ...   Level =    0 DFT = -88.9736 VXC = -4.8359 S-X = -7.2740 S-C = -9.1023 GWA = -100.5140
@@ -2178,8 +2156,16 @@ 
QMMM Calculations
+

+

+

+
+
+T00 ERR ... 2024-8-23 5:33:1 Calculated offdiagonal part of Sigma
+T00 ERR ... 2024-8-23 5:33:1 Full quasiparticle Hamiltonian
 T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
 T00 ERR ...   Level =    0 PQP = -100.514041 DQP = -100.514070
 T00 ERR ...   Level =    1 PQP = -10.514945 DQP = -10.515280
@@ -2238,8 +2224,8 @@ 
QMMM Calculations
@@ -2248,12 +2234,12 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:5 Setup Full triplet hamiltonian
-T00 ERR ... 2024-8-16 5:18:5 Davidson Solver using 4 threads.
-T00 ERR ... 2024-8-16 5:18:5 Tolerance : 0.0001
-T00 ERR ... 2024-8-16 5:18:5 DPR Correction
-T00 ERR ... 2024-8-16 5:18:5 Matrix size : 1540x1540
-T00 ERR ... 2024-8-16 5:18:5 iter       Search Space    Norm
+T00 ERR ... 2024-8-23 5:33:1 Setup Full triplet hamiltonian
+T00 ERR ... 2024-8-23 5:33:1 Davidson Solver using 4 threads.
+T00 ERR ... 2024-8-23 5:33:1 Tolerance : 0.0001
+T00 ERR ... 2024-8-23 5:33:1 DPR Correction
+T00 ERR ... 2024-8-23 5:33:1 Matrix size : 1540x1540
+T00 ERR ... 2024-8-23 5:33:1 iter       Search Space    Norm
 

 

 

@@ -2262,7 +2248,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:5    0          200   7.58e-02         0.00% converged
+T00 ERR ... 2024-8-23 5:33:2    0          200   7.58e-02         0.00% converged
 

 

 

@@ -2271,7 +2257,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:6    1          310   1.05e-02         0.00% converged
+T00 ERR ... 2024-8-23 5:33:2    1          310   1.05e-02         0.00% converged
 

 

 

@@ -2280,7 +2266,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:7    2          420   7.07e-04        47.00% converged
+T00 ERR ... 2024-8-23 5:33:3    2          420   7.07e-04        47.00% converged
 

 

 

@@ -2289,12 +2275,12 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:8    3          479   5.76e-05        100.00% converged
-T00 ERR ... 2024-8-16 5:18:8 Davidson converged after 3 iterations.
-T00 ERR ... 2024-8-16 5:18:8-----------------------------------
-T00 ERR ... 2024-8-16 5:18:8- Davidson ran for 3.111549863secs.
-T00 ERR ... 2024-8-16 5:18:8-----------------------------------
-T00 ERR ... 2024-8-16 5:18:8 Solved BSE for triplets
+T00 ERR ... 2024-8-23 5:33:5    3          479   5.76e-05        100.00% converged
+T00 ERR ... 2024-8-23 5:33:5 Davidson converged after 3 iterations.
+T00 ERR ... 2024-8-23 5:33:5-----------------------------------
+T00 ERR ... 2024-8-23 5:33:5- Davidson ran for 3.083062568secs.
+T00 ERR ... 2024-8-23 5:33:5-----------------------------------
+T00 ERR ... 2024-8-23 5:33:5 Solved BSE for triplets
 

 
 

@@ -2307,13 +2293,13 @@ 
QMMM Calculations
-

-

-

-
-
+T00 ERR ...   T =   16 Omega = +9.928530519144 eV  lamdba = +124.89 nm <FT> = +17.1160 <K_d> = -7.1874
 T00 ERR ...            HOMO-6   -> LUMO+0    : 85.5%
 T00 ERR ...
 T00 ERR ...   T =   17 Omega = +9.949243156792 eV  lamdba = +124.63 nm <FT> = +16.2195 <K_d> = -6.2702
 T00 ERR ...            HOMO-0   -> LUMO+5    : 85.3%
 T00 ERR ...
-T00 ERR ...   T =   18 Omega = +10.372249697089 eV  lamdba = +119.55 nm <FT> = +16.6600 <K_d> = -6.2877
+T00 ERR ...   T =   18 Omega = +10.372249697088 eV  lamdba = +119.55 nm <FT> = +16.6600 <K_d> = -6.2877
 T00 ERR ...            HOMO-2   -> LUMO+2    : 76.5%
 T00 ERR ...
 T00 ERR ...   T =   19 Omega = +10.741780841210 eV  lamdba = +115.44 nm <FT> = +17.3684 <K_d> = -6.6266
 T00 ERR ...
-T00 ERR ...   T =   20 Omega = +10.842252110403 eV  lamdba = +114.37 nm <FT> = +17.5322 <K_d> = -6.6899
+T00 ERR ...   T =   20 Omega = +10.842252110402 eV  lamdba = +114.37 nm <FT> = +17.5322 <K_d> = -6.6899
 T00 ERR ...
 T00 ERR ...   T =   21 Omega = +10.842871536274 eV  lamdba = +114.36 nm <FT> = +16.8598 <K_d> = -6.0169
 T00 ERR ...            HOMO-0   -> LUMO+6    : 77.7%
@@ -2376,20 +2354,20 @@ 
QMMM Calculations
@@ -2596,7 +2574,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:9    0          200   2.30e-01         0.00% converged
+T00 ERR ... 2024-8-23 5:33:5    0          200   2.30e-01         0.00% converged
 

 

 

@@ -2605,7 +2583,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:9    1          310   1.39e-02         0.00% converged
+T00 ERR ... 2024-8-23 5:33:6    1          310   1.39e-02         0.00% converged
 

 

 

@@ -2614,7 +2592,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:10    2          420          8.64e-04        48.00% converged
+T00 ERR ... 2024-8-23 5:33:7    2          420   8.64e-04        48.00% converged
 

 
 

@@ -2623,12 +2601,12 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:12    3          478          6.21e-05        100.00% converged
-T00 ERR ... 2024-8-16 5:18:12 Davidson converged after 3 iterations.
-T00 ERR ... 2024-8-16 5:18:12-----------------------------------
-T00 ERR ... 2024-8-16 5:18:12- Davidson ran for 3.360098509secs.
-T00 ERR ... 2024-8-16 5:18:12-----------------------------------
-T00 ERR ... 2024-8-16 5:18:12 Solved BSE for singlets
+T00 ERR ... 2024-8-23 5:33:8    3          478   6.21e-05        100.00% converged
+T00 ERR ... 2024-8-23 5:33:8 Davidson converged after 3 iterations.
+T00 ERR ... 2024-8-23 5:33:8-----------------------------------
+T00 ERR ... 2024-8-23 5:33:8- Davidson ran for 3.370443883secs.
+T00 ERR ... 2024-8-23 5:33:8-----------------------------------
+T00 ERR ... 2024-8-23 5:33:8 Solved BSE for singlets
 

 
 

@@ -2651,27 +2629,27 @@ 
QMMM Calculations
@@ -3059,14 +3037,14 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:12 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2024-8-16 5:18:12 Constructed independent particle hamiltonian
-T00 ERR ... 2024-8-16 5:18:12 Nuclear Repulsion Energy is 206.268375
-T00 ERR ... 2024-8-16 5:18:12 2952 External sites
+T00 ERR ... 2024-8-23 5:33:8 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2024-8-23 5:33:8 Constructed independent particle hamiltonian
+T00 ERR ... 2024-8-23 5:33:8 Nuclear Repulsion Energy is 206.268375
+T00 ERR ... 2024-8-23 5:33:8 2952 External sites
 T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
 T00 ERR ...   C   +18.3248 +17.5402 +34.3429   -0.1516   +0.0000 +0.0000 +0.0000
 T00 ERR ...   C   +18.6044 +20.1066 +34.4454   -0.2050   +0.0000 +0.0000 +0.0000
@@ -3164,9 +3142,9 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:13 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-16 5:18:13 Nuclei-external site interaction energy 0.0020705494
-T00 ERR ... 2024-8-16 5:18:13 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-8-23 5:33:9 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-23 5:33:9 Nuclei-external site interaction energy 0.0020705494
+T00 ERR ... 2024-8-23 5:33:9 Using hybrid functional with alpha=0.25
 

 

 

@@ -3175,7 +3153,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:13 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-23 5:33:9 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
 

 
 

@@ -3184,8 +3162,8 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:13 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-16 5:18:13 Calculating atom density for C
+T00 ERR ... 2024-8-23 5:33:9 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-23 5:33:9 Calculating atom density for C
 

 
 

@@ -3194,7 +3172,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:14 Calculating atom density for S
+T00 ERR ... 2024-8-23 5:33:11 Calculating atom density for S
 

 
 

@@ -3203,7 +3181,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:15 Calculating atom density for H
+T00 ERR ... 2024-8-23 5:33:12 Calculating atom density for H
 

 
 

@@ -3212,10 +3190,10 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:15 STARTING SCF cycle
+T00 ERR ... 2024-8-23 5:33:12 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:18:15 Iteration 1 of 100
+T00 ERR ... 2024-8-23 5:33:12 Iteration 1 of 100
 

 
 

@@ -3224,11 +3202,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:16 Total Energy -550.085568308
-T00 ERR ... 2024-8-16 5:18:16 DIIs error 0.199813686901
-T00 ERR ... 2024-8-16 5:18:16 Delta Etot 0
+T00 ERR ... 2024-8-23 5:33:12 Total Energy -550.085568308
+T00 ERR ... 2024-8-23 5:33:12 DIIs error 0.199813686901
+T00 ERR ... 2024-8-23 5:33:12 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:18:16 Iteration 2 of 100
+T00 ERR ... 2024-8-23 5:33:12 Iteration 2 of 100
 

 
 

@@ -3237,11 +3215,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:16 Total Energy -550.149966224
-T00 ERR ... 2024-8-16 5:18:16 DIIs error 0.1259487816
-T00 ERR ... 2024-8-16 5:18:16 Delta Etot -0.0643979164378
+T00 ERR ... 2024-8-23 5:33:12 Total Energy -550.149966224
+T00 ERR ... 2024-8-23 5:33:12 DIIs error 0.1259487816
+T00 ERR ... 2024-8-23 5:33:12 Delta Etot -0.0643979164363
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:18:16 Iteration 3 of 100
+T00 ERR ... 2024-8-23 5:33:12 Iteration 3 of 100
 

 
 

@@ -3250,11 +3228,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:16 Total Energy -550.183102233
-T00 ERR ... 2024-8-16 5:18:16 DIIs error 0.0830856173014
-T00 ERR ... 2024-8-16 5:18:16 Delta Etot -0.0331360088489
+T00 ERR ... 2024-8-23 5:33:12 Total Energy -550.183102233
+T00 ERR ... 2024-8-23 5:33:12 DIIs error 0.0830856173014
+T00 ERR ... 2024-8-23 5:33:12 Delta Etot -0.0331360088483
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:18:16 Iteration 4 of 100
+T00 ERR ... 2024-8-23 5:33:12 Iteration 4 of 100
 

 
 

@@ -3263,11 +3241,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:16 Total Energy -550.248482102
-T00 ERR ... 2024-8-16 5:18:16 DIIs error 0.0178593731331
-T00 ERR ... 2024-8-16 5:18:16 Delta Etot -0.0653798694793
+T00 ERR ... 2024-8-23 5:33:13 Total Energy -550.248482102
+T00 ERR ... 2024-8-23 5:33:13 DIIs error 0.0178593731331
+T00 ERR ... 2024-8-23 5:33:13 Delta Etot -0.06537986948
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:18:16 Iteration 5 of 100
+T00 ERR ... 2024-8-23 5:33:13 Iteration 5 of 100
 

 
 

@@ -3276,11 +3254,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:16 Total Energy -550.249359132
-T00 ERR ... 2024-8-16 5:18:16 DIIs error 0.0151290032434
-T00 ERR ... 2024-8-16 5:18:16 Delta Etot -0.000877030218021
+T00 ERR ... 2024-8-23 5:33:13 Total Energy -550.249359132
+T00 ERR ... 2024-8-23 5:33:13 DIIs error 0.0151290032434
+T00 ERR ... 2024-8-23 5:33:13 Delta Etot -0.000877030219385
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:18:16 Iteration 6 of 100
+T00 ERR ... 2024-8-23 5:33:13 Iteration 6 of 100
 

 
 

@@ -3289,11 +3267,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:16 Total Energy -550.251505345
-T00 ERR ... 2024-8-16 5:18:16 DIIs error 0.00316902860053
-T00 ERR ... 2024-8-16 5:18:16 Delta Etot -0.00214621286511
+T00 ERR ... 2024-8-23 5:33:13 Total Energy -550.251505345
+T00 ERR ... 2024-8-23 5:33:13 DIIs error 0.00316902860096
+T00 ERR ... 2024-8-23 5:33:13 Delta Etot -0.0021462128642
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:18:16 Iteration 7 of 100
+T00 ERR ... 2024-8-23 5:33:13 Iteration 7 of 100
 

 
 

@@ -3302,11 +3280,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:17 Total Energy -550.251335563
-T00 ERR ... 2024-8-16 5:18:17 DIIs error 0.00439598524413
-T00 ERR ... 2024-8-16 5:18:17 Delta Etot 0.000169782599528
+T00 ERR ... 2024-8-23 5:33:13 Total Energy -550.251335563
+T00 ERR ... 2024-8-23 5:33:13 DIIs error 0.00439598524437
+T00 ERR ... 2024-8-23 5:33:13 Delta Etot 0.000169782597368
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:18:17 Iteration 8 of 100
+T00 ERR ... 2024-8-23 5:33:13 Iteration 8 of 100
 

 
 

@@ -3315,11 +3293,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:17 Total Energy -550.251637988
-T00 ERR ... 2024-8-16 5:18:17 DIIs error 0.000892710693982
-T00 ERR ... 2024-8-16 5:18:17 Delta Etot -0.000302425526456
+T00 ERR ... 2024-8-23 5:33:13 Total Energy -550.251637988
+T00 ERR ... 2024-8-23 5:33:13 DIIs error 0.000892710695832
+T00 ERR ... 2024-8-23 5:33:13 Delta Etot -0.000302425522932
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:18:17 Iteration 9 of 100
+T00 ERR ... 2024-8-23 5:33:13 Iteration 9 of 100
 

 
 

@@ -3328,11 +3306,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:17 Total Energy -550.251646292
-T00 ERR ... 2024-8-16 5:18:17 DIIs error 1.59060069475e-05
-T00 ERR ... 2024-8-16 5:18:17 Delta Etot -8.30334897728e-06
+T00 ERR ... 2024-8-23 5:33:13 Total Energy -550.251646292
+T00 ERR ... 2024-8-23 5:33:13 DIIs error 1.59060069929e-05
+T00 ERR ... 2024-8-23 5:33:13 Delta Etot -8.30334874991e-06
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:18:17 Iteration 10 of 100
+T00 ERR ... 2024-8-23 5:33:13 Iteration 10 of 100
 

 
 

@@ -3341,11 +3319,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:17 Total Energy -550.251646294
-T00 ERR ... 2024-8-16 5:18:17 DIIs error 9.3290656187e-06
-T00 ERR ... 2024-8-16 5:18:17 Delta Etot -2.0467041395e-09
+T00 ERR ... 2024-8-23 5:33:14 Total Energy -550.251646294
+T00 ERR ... 2024-8-23 5:33:14 DIIs error 9.32906565406e-06
+T00 ERR ... 2024-8-23 5:33:14 Delta Etot -2.04772732104e-09
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:18:17 Iteration 11 of 100
+T00 ERR ... 2024-8-23 5:33:14 Iteration 11 of 100
 

 
 

@@ -3354,11 +3332,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:17 Total Energy -550.251646294
-T00 ERR ... 2024-8-16 5:18:17 DIIs error 3.1917103738e-06
-T00 ERR ... 2024-8-16 5:18:17 Delta Etot -7.31574800739e-10
+T00 ERR ... 2024-8-23 5:33:14 Total Energy -550.251646294
+T00 ERR ... 2024-8-23 5:33:14 DIIs error 3.19171038107e-06
+T00 ERR ... 2024-8-23 5:33:14 Delta Etot -7.30665306037e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:18:17 Iteration 12 of 100
+T00 ERR ... 2024-8-23 5:33:14 Iteration 12 of 100
 

 
 

@@ -3367,11 +3345,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:17 Total Energy -550.251646295
-T00 ERR ... 2024-8-16 5:18:17 DIIs error 3.41304248653e-07
-T00 ERR ... 2024-8-16 5:18:17 Delta Etot -1.22099663713e-10
+T00 ERR ... 2024-8-23 5:33:14 Total Energy -550.251646295
+T00 ERR ... 2024-8-23 5:33:14 DIIs error 3.41304247315e-07
+T00 ERR ... 2024-8-23 5:33:14 Delta Etot -1.23804966279e-10
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:18:17 Iteration 13 of 100
+T00 ERR ... 2024-8-23 5:33:14 Iteration 13 of 100
 

 
 

@@ -3380,11 +3358,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:18 Total Energy -550.251646295
-T00 ERR ... 2024-8-16 5:18:18 DIIs error 2.12495313559e-07
-T00 ERR ... 2024-8-16 5:18:18 Delta Etot -5.00222085975e-12
+T00 ERR ... 2024-8-23 5:33:14 Total Energy -550.251646295
+T00 ERR ... 2024-8-23 5:33:14 DIIs error 2.1249532468e-07
+T00 ERR ... 2024-8-23 5:33:14 Delta Etot -3.18323145621e-12
 T00 ERR ...
-T00 ERR ... 2024-8-16 5:18:18 Iteration 14 of 100
+T00 ERR ... 2024-8-23 5:33:14 Iteration 14 of 100
 

 
 

@@ -3393,13 +3371,13 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:18 Total Energy -550.251646295
-T00 ERR ... 2024-8-16 5:18:18 DIIs error 2.27911898134e-08
-T00 ERR ... 2024-8-16 5:18:18 Delta Etot 6.8212102633e-13
-T00 ERR ... 2024-8-16 5:18:18 Total Energy has converged to 6.82121026e-13[Ha] after 14 iterations. DIIS error is converged up to 2.27911898e-08
-T00 ERR ... 2024-8-16 5:18:18 Final Single Point Energy -550.251646295 Ha
-T00 ERR ... 2024-8-16 5:18:18 Final Local Exc contribution -36.714180508 Ha
-T00 ERR ... 2024-8-16 5:18:18 Final Non Local Ex contribution -11.5452624665 Ha
+T00 ERR ... 2024-8-23 5:33:14 Total Energy -550.251646295
+T00 ERR ... 2024-8-23 5:33:14 DIIs error 2.27911790095e-08
+T00 ERR ... 2024-8-23 5:33:14 Delta Etot -9.09494701773e-13
+T00 ERR ... 2024-8-23 5:33:14 Total Energy has converged to -9.09494702e-13[Ha] after 14 iterations. DIIS error is converged up to 2.2791179e-08
+T00 ERR ... 2024-8-23 5:33:14 Final Single Point Energy -550.251646295 Ha
+T00 ERR ... 2024-8-23 5:33:14 Final Local Exc contribution -36.714180508 Ha
+T00 ERR ... 2024-8-23 5:33:14 Final Non Local Ex contribution -11.5452624665 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -88.9723078261
@@ -3459,17 +3437,17 @@ 
QMMM Calculations
-

-

-

-
-
-T00 ERR ... 2024-8-16 5:18:18 Filled Auxbasis of size 310
-T00 ERR ... 2024-8-16 5:18:18 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-23 5:33:14 DFT data was created by xtp
+T00 ERR ... 2024-8-23 5:33:14 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2024-8-23 5:33:14 Filled DFT Basis of size 57
+T00 ERR ... 2024-8-23 5:33:14 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2024-8-23 5:33:14 Filled Auxbasis of size 310
+T00 ERR ... 2024-8-23 5:33:14 Calculating Mmn_beta (3-center-repulsion x orbitals)
 

 

 

@@ -3518,7 +3488,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:18 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-23 5:33:14 Calculated Mmn_beta (3-center-repulsion x orbitals)
 

 

 

@@ -3527,7 +3497,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:18 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-23 5:33:15 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 
 

@@ -3536,10 +3506,10 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:18 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-8-16 5:18:18 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-8-16 5:18:18 Calculated Hartree exchange contribution
-T00 ERR ... 2024-8-16 5:18:18 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-8-23 5:33:15 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-8-23 5:33:15 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-8-23 5:33:15 Calculated Hartree exchange contribution
+T00 ERR ... 2024-8-23 5:33:15 Scissor shifting DFT energies by: 0 Hrt
 

 
 

@@ -3548,8 +3518,8 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:19 Not converged PQP states are:0
-T00 ERR ... 2024-8-16 5:18:19 Increase the grid search interval
+T00 ERR ... 2024-8-23 5:33:16 Not converged PQP states are:0
+T00 ERR ... 2024-8-23 5:33:16 Increase the grid search interval
 T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
 T00 ERR ...    DeltaHLGap = +0.166652 Hartree
 T00 ERR ...   Level =    0 DFT = -88.9723 VXC = -4.8359 S-X = -7.2740 S-C = -11.0373 GWA = -102.4478
@@ -3617,8 +3587,8 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:19 Calculated offdiagonal part of Sigma
-T00 ERR ... 2024-8-16 5:18:19 Full quasiparticle Hamiltonian
+T00 ERR ... 2024-8-23 5:33:16 Calculated offdiagonal part of Sigma
+T00 ERR ... 2024-8-23 5:33:16 Full quasiparticle Hamiltonian
 T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ======
 T00 ERR ...   Level =    0 PQP = -102.447805 DQP = -102.447831
 T00 ERR ...   Level =    1 PQP = -10.513718 DQP = -10.514032
@@ -3677,8 +3647,8 @@ 
QMMM Calculations
@@ -3687,12 +3657,12 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:19 Setup Full triplet hamiltonian
-T00 ERR ... 2024-8-16 5:18:19 Davidson Solver using 4 threads.
-T00 ERR ... 2024-8-16 5:18:19 Tolerance : 0.0001
-T00 ERR ... 2024-8-16 5:18:19 DPR Correction
-T00 ERR ... 2024-8-16 5:18:19 Matrix size : 1540x1540
-T00 ERR ... 2024-8-16 5:18:19 iter      Search Space    Norm
+T00 ERR ... 2024-8-23 5:33:16 Setup Full triplet hamiltonian
+T00 ERR ... 2024-8-23 5:33:16 Davidson Solver using 4 threads.
+T00 ERR ... 2024-8-23 5:33:16 Tolerance : 0.0001
+T00 ERR ... 2024-8-23 5:33:16 DPR Correction
+T00 ERR ... 2024-8-23 5:33:16 Matrix size : 1540x1540
+T00 ERR ... 2024-8-23 5:33:16 iter      Search Space    Norm
 

 

 

@@ -3701,7 +3671,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:19    0          200          7.96e-02         0.00% converged
+T00 ERR ... 2024-8-23 5:33:16    0          200          7.96e-02         0.00% converged
 

 

 

@@ -3710,7 +3680,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:20    1          310          1.04e-02         0.00% converged
+T00 ERR ... 2024-8-23 5:33:16    1          310          1.04e-02         0.00% converged
 

 
 

@@ -3719,7 +3689,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:21    2          420          6.95e-04        46.00% converged
+T00 ERR ... 2024-8-23 5:33:17    2          420          6.95e-04        46.00% converged
 

 
 

@@ -3728,12 +3698,12 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:23    3          482          5.87e-05        100.00% converged
-T00 ERR ... 2024-8-16 5:18:23 Davidson converged after 3 iterations.
-T00 ERR ... 2024-8-16 5:18:23-----------------------------------
-T00 ERR ... 2024-8-16 5:18:23- Davidson ran for 3.493661514secs.
-T00 ERR ... 2024-8-16 5:18:23-----------------------------------
-T00 ERR ... 2024-8-16 5:18:23 Solved BSE for triplets
+T00 ERR ... 2024-8-23 5:33:19    3          482          5.87e-05        100.00% converged
+T00 ERR ... 2024-8-23 5:33:19 Davidson converged after 3 iterations.
+T00 ERR ... 2024-8-23 5:33:19-----------------------------------
+T00 ERR ... 2024-8-23 5:33:19- Davidson ran for 3.057978596secs.
+T00 ERR ... 2024-8-23 5:33:19-----------------------------------
+T00 ERR ... 2024-8-23 5:33:19 Solved BSE for triplets
 

 
 

@@ -3749,19 +3719,19 @@ 
QMMM Calculations
@@ -4010,7 +3980,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:23    0          200          2.29e-01         0.00% converged
+T00 ERR ... 2024-8-23 5:33:19    0          200          2.29e-01         0.00% converged
 

 
 

@@ -4019,7 +3989,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:24    1          310          1.38e-02         0.00% converged
+T00 ERR ... 2024-8-23 5:33:20    1          310          1.38e-02         0.00% converged
 

 
 

@@ -4028,7 +3998,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:25    2          420          8.44e-04        47.00% converged
+T00 ERR ... 2024-8-23 5:33:21    2          420          8.44e-04        47.00% converged
 

 
 

@@ -4037,12 +4007,12 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-16 5:18:26    3          480          5.81e-05        100.00% converged
-T00 ERR ... 2024-8-16 5:18:26 Davidson converged after 3 iterations.
-T00 ERR ... 2024-8-16 5:18:26-----------------------------------
-T00 ERR ... 2024-8-16 5:18:26- Davidson ran for 3.537961647secs.
-T00 ERR ... 2024-8-16 5:18:26-----------------------------------
-T00 ERR ... 2024-8-16 5:18:26 Solved BSE for singlets
+T00 ERR ... 2024-8-23 5:33:22    3          480          5.81e-05        100.00% converged
+T00 ERR ... 2024-8-23 5:33:22 Davidson converged after 3 iterations.
+T00 ERR ... 2024-8-23 5:33:22-----------------------------------
+T00 ERR ... 2024-8-23 5:33:22- Davidson ran for 3.522050079secs.
+T00 ERR ... 2024-8-23 5:33:22-----------------------------------
+T00 ERR ... 2024-8-23 5:33:22 Solved BSE for singlets
 

 
 

@@ -4053,43 +4023,43 @@ 
QMMM Calculations
diff --git a/xtp-tutorials/QMMM_LAMMPS.ipynb b/xtp-tutorials/QMMM_LAMMPS.ipynb
index 1fe011876..75b75f7a1 100644
--- a/xtp-tutorials/QMMM_LAMMPS.ipynb
+++ b/xtp-tutorials/QMMM_LAMMPS.ipynb
@@ -43,10 +43,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:16:37.132858Z",
-     "iopub.status.busy": "2024-08-16T05:16:37.132666Z",
-     "iopub.status.idle": "2024-08-16T05:16:37.262810Z",
-     "shell.execute_reply": "2024-08-16T05:16:37.262245Z"
+     "iopub.execute_input": "2024-08-23T05:31:34.374300Z",
+     "iopub.status.busy": "2024-08-23T05:31:34.374117Z",
+     "iopub.status.idle": "2024-08-23T05:31:34.504233Z",
+     "shell.execute_reply": "2024-08-23T05:31:34.503687Z"
     }
    },
    "outputs": [
@@ -61,7 +61,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Runs excitation/charge transport tools\r\n",
       "\r\n",
@@ -117,10 +117,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:16:37.266066Z",
-     "iopub.status.busy": "2024-08-16T05:16:37.265868Z",
-     "iopub.status.idle": "2024-08-16T05:16:37.376878Z",
-     "shell.execute_reply": "2024-08-16T05:16:37.376226Z"
+     "iopub.execute_input": "2024-08-23T05:31:34.507638Z",
+     "iopub.status.busy": "2024-08-23T05:31:34.507240Z",
+     "iopub.status.idle": "2024-08-23T05:31:34.617603Z",
+     "shell.execute_reply": "2024-08-23T05:31:34.617013Z"
     }
    },
    "outputs": [],
@@ -141,10 +141,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:16:37.379825Z",
-     "iopub.status.busy": "2024-08-16T05:16:37.379634Z",
-     "iopub.status.idle": "2024-08-16T05:16:39.951779Z",
-     "shell.execute_reply": "2024-08-16T05:16:39.951044Z"
+     "iopub.execute_input": "2024-08-23T05:31:34.620054Z",
+     "iopub.status.busy": "2024-08-23T05:31:34.619867Z",
+     "iopub.status.idle": "2024-08-23T05:31:37.185580Z",
+     "shell.execute_reply": "2024-08-23T05:31:37.184866Z"
     }
    },
    "outputs": [],
@@ -173,10 +173,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:16:39.955173Z",
-     "iopub.status.busy": "2024-08-16T05:16:39.954751Z",
-     "iopub.status.idle": "2024-08-16T05:16:41.165335Z",
-     "shell.execute_reply": "2024-08-16T05:16:41.164704Z"
+     "iopub.execute_input": "2024-08-23T05:31:37.189244Z",
+     "iopub.status.busy": "2024-08-23T05:31:37.189001Z",
+     "iopub.status.idle": "2024-08-23T05:31:38.385407Z",
+     "shell.execute_reply": "2024-08-23T05:31:38.384743Z"
     }
    },
    "outputs": [
@@ -191,7 +191,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... mapchecker\r\n",
@@ -264,10 +264,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:16:41.168401Z",
-     "iopub.status.busy": "2024-08-16T05:16:41.168192Z",
-     "iopub.status.idle": "2024-08-16T05:16:41.294396Z",
-     "shell.execute_reply": "2024-08-16T05:16:41.293828Z"
+     "iopub.execute_input": "2024-08-23T05:31:38.388558Z",
+     "iopub.status.busy": "2024-08-23T05:31:38.388349Z",
+     "iopub.status.idle": "2024-08-23T05:31:38.515670Z",
+     "shell.execute_reply": "2024-08-23T05:31:38.515130Z"
     }
    },
    "outputs": [
@@ -296,10 +296,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:16:41.297229Z",
-     "iopub.status.busy": "2024-08-16T05:16:41.297016Z",
-     "iopub.status.idle": "2024-08-16T05:16:43.396040Z",
-     "shell.execute_reply": "2024-08-16T05:16:43.395399Z"
+     "iopub.execute_input": "2024-08-23T05:31:38.518334Z",
+     "iopub.status.busy": "2024-08-23T05:31:38.518015Z",
+     "iopub.status.idle": "2024-08-23T05:31:40.595386Z",
+     "shell.execute_reply": "2024-08-23T05:31:40.594680Z"
     }
    },
    "outputs": [
@@ -314,7 +314,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... neighborlist\r\n",
@@ -336,7 +336,7 @@
       " ... ... Evaluating \r\n",
       "0%   10   20   30   40   50   60   70   80   90   100%\r\n",
       "|----|----|----|----|----|----|----|----|----|----|\r\n",
-      "*"
+      "**"
      ]
     },
     {
@@ -357,14 +357,14 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "******"
+      "*****"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "******"
+      "*******"
      ]
     },
     {
@@ -378,14 +378,14 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "*********"
+      "**********"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "************\r\n",
+      "**********\r\n",
       "\r\n"
      ]
     },
@@ -415,10 +415,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:16:43.399519Z",
-     "iopub.status.busy": "2024-08-16T05:16:43.399035Z",
-     "iopub.status.idle": "2024-08-16T05:16:45.078275Z",
-     "shell.execute_reply": "2024-08-16T05:16:45.077630Z"
+     "iopub.execute_input": "2024-08-23T05:31:40.598340Z",
+     "iopub.status.busy": "2024-08-23T05:31:40.598146Z",
+     "iopub.status.idle": "2024-08-23T05:31:42.237023Z",
+     "shell.execute_reply": "2024-08-23T05:31:42.236341Z"
     }
    },
    "outputs": [
@@ -433,7 +433,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... einternal\r\n",
@@ -481,10 +481,10 @@
    "execution_count": 8,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:16:45.081335Z",
-     "iopub.status.busy": "2024-08-16T05:16:45.081121Z",
-     "iopub.status.idle": "2024-08-16T05:16:46.004759Z",
-     "shell.execute_reply": "2024-08-16T05:16:46.004150Z"
+     "iopub.execute_input": "2024-08-23T05:31:42.240478Z",
+     "iopub.status.busy": "2024-08-23T05:31:42.240030Z",
+     "iopub.status.idle": "2024-08-23T05:31:43.160440Z",
+     "shell.execute_reply": "2024-08-23T05:31:43.159845Z"
     }
    },
    "outputs": [
@@ -499,7 +499,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -572,10 +572,10 @@
    "execution_count": 9,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:16:46.008607Z",
-     "iopub.status.busy": "2024-08-16T05:16:46.008370Z",
-     "iopub.status.idle": "2024-08-16T05:16:46.575640Z",
-     "shell.execute_reply": "2024-08-16T05:16:46.575012Z"
+     "iopub.execute_input": "2024-08-23T05:31:43.163329Z",
+     "iopub.status.busy": "2024-08-23T05:31:43.163122Z",
+     "iopub.status.idle": "2024-08-23T05:31:43.726153Z",
+     "shell.execute_reply": "2024-08-23T05:31:43.725490Z"
     }
    },
    "outputs": [],
@@ -599,10 +599,10 @@
    "execution_count": 10,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:16:46.578926Z",
-     "iopub.status.busy": "2024-08-16T05:16:46.578519Z",
-     "iopub.status.idle": "2024-08-16T05:16:50.356529Z",
-     "shell.execute_reply": "2024-08-16T05:16:50.355838Z"
+     "iopub.execute_input": "2024-08-23T05:31:43.729073Z",
+     "iopub.status.busy": "2024-08-23T05:31:43.728883Z",
+     "iopub.status.idle": "2024-08-23T05:31:47.414286Z",
+     "shell.execute_reply": "2024-08-23T05:31:47.413619Z"
     }
    },
    "outputs": [
@@ -617,7 +617,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -635,13 +635,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      ".... \r\n"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
+      ".... \r\n",
       "... qmmm \r\n",
       "MST ERR Job file = 'qmmm_mm_jobs.xml', cache size =  8\r\n",
       "MST ERR Initialize jobs from qmmm_mm_jobs.xml"
@@ -673,25 +667,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -2.77556e-16\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.78191e-14\r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 CG: #iterations: 6, estimated error: 1.81713e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb\r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 CG: #iterations: 6, estimated error: 1.81713e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.004971088488\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0007676658977\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.005738754386\r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -699,22 +686,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -1\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14\r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 CG: #iterations: 7, estimated error: 2.932571714e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 CG: #iterations: 7, estimated error: 2.932571714e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.003915405303\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.006268779815\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.01018418512\r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
-      "T00 ERR ... Reporting job results\r\n",
-      "\r\n",
-      "T00 ERR ... Requesting next job\r\n",
-      "T00 ERR ... Next job: ID = 2"
+      "T00 ERR ... 2024-8-23 5:31:44 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 Writing checkpoint to checkpoint_iter_1.hdf5"
      ]
     },
     {
@@ -722,21 +705,25 @@
      "output_type": "stream",
      "text": [
       "\r\n",
+      "T00 ERR ... Reporting job results\r\n",
+      "\r\n",
+      "T00 ERR ... Requesting next job\r\n",
+      "T00 ERR ... Next job: ID = 2\r\n",
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= 1\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14\r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 CG: #iterations: 7, estimated error: 2.093123816e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 CG: #iterations: 7, estimated error: 2.093123816e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.005431444746\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.004771992159\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.01020343691\r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -744,18 +731,18 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -2.775557562e-16\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 77 charge[e]= -1.693090113e-14\r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb\r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 CG: #iterations: 5, estimated error: 3.321625188e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb\r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 CG: #iterations: 5, estimated error: 3.321625188e-05\r\n",
       "T00 ERR ...   Total static energy [hrt]= -0.003424359186\r\n",
       "T00 ERR ...   Total polar energy [hrt]= -0.0005740411819\r\n",
       "T00 ERR ...  Total energy [hrt]= -0.003998400368\r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:16:47 Writing checkpoint to checkpoint_iter_1.hdf5"
+      "T00 ERR ... 2024-8-23 5:31:44 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:31:44 Writing checkpoint to checkpoint_iter_1.hdf5"
      ]
     },
     {
@@ -812,7 +799,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -830,14 +817,15 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      ".... \r\n"
+      ".... \r\n",
+      "... qmmm "
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "... qmmm \r\n",
+      "\r\n",
       "Found 1 states of type e\r\n",
       "Found 1 states of type h\r\n",
       "Found 2 states of type n\r\n",
@@ -872,10 +860,10 @@
    "execution_count": 11,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:16:50.359894Z",
-     "iopub.status.busy": "2024-08-16T05:16:50.359438Z",
-     "iopub.status.idle": "2024-08-16T05:16:51.666926Z",
-     "shell.execute_reply": "2024-08-16T05:16:51.666245Z"
+     "iopub.execute_input": "2024-08-23T05:31:47.417321Z",
+     "iopub.status.busy": "2024-08-23T05:31:47.417132Z",
+     "iopub.status.idle": "2024-08-23T05:31:48.725746Z",
+     "shell.execute_reply": "2024-08-23T05:31:48.725127Z"
     }
    },
    "outputs": [
@@ -890,7 +878,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_run, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eanalyze\r\n",
@@ -962,10 +950,10 @@
    "execution_count": 12,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:16:51.670423Z",
-     "iopub.status.busy": "2024-08-16T05:16:51.670047Z",
-     "iopub.status.idle": "2024-08-16T05:16:51.781506Z",
-     "shell.execute_reply": "2024-08-16T05:16:51.780894Z"
+     "iopub.execute_input": "2024-08-23T05:31:48.728482Z",
+     "iopub.status.busy": "2024-08-23T05:31:48.728291Z",
+     "iopub.status.idle": "2024-08-23T05:31:48.839890Z",
+     "shell.execute_reply": "2024-08-23T05:31:48.839313Z"
     }
    },
    "outputs": [
@@ -999,10 +987,10 @@
    "execution_count": 13,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:16:51.784418Z",
-     "iopub.status.busy": "2024-08-16T05:16:51.784222Z",
-     "iopub.status.idle": "2024-08-16T05:16:51.895405Z",
-     "shell.execute_reply": "2024-08-16T05:16:51.894765Z"
+     "iopub.execute_input": "2024-08-23T05:31:48.842655Z",
+     "iopub.status.busy": "2024-08-23T05:31:48.842290Z",
+     "iopub.status.idle": "2024-08-23T05:31:48.952915Z",
+     "shell.execute_reply": "2024-08-23T05:31:48.952258Z"
     }
    },
    "outputs": [
@@ -1052,10 +1040,10 @@
    "execution_count": 14,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:16:51.898441Z",
-     "iopub.status.busy": "2024-08-16T05:16:51.898243Z",
-     "iopub.status.idle": "2024-08-16T05:16:53.088114Z",
-     "shell.execute_reply": "2024-08-16T05:16:53.087442Z"
+     "iopub.execute_input": "2024-08-23T05:31:48.956180Z",
+     "iopub.status.busy": "2024-08-23T05:31:48.955974Z",
+     "iopub.status.idle": "2024-08-23T05:31:50.144810Z",
+     "shell.execute_reply": "2024-08-23T05:31:50.144170Z"
     }
    },
    "outputs": [
@@ -1070,7 +1058,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -1127,10 +1115,10 @@
    "execution_count": 15,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:16:53.091313Z",
-     "iopub.status.busy": "2024-08-16T05:16:53.090986Z",
-     "iopub.status.idle": "2024-08-16T05:17:16.035629Z",
-     "shell.execute_reply": "2024-08-16T05:17:16.034894Z"
+     "iopub.execute_input": "2024-08-23T05:31:50.147730Z",
+     "iopub.status.busy": "2024-08-23T05:31:50.147529Z",
+     "iopub.status.idle": "2024-08-23T05:32:12.921413Z",
+     "shell.execute_reply": "2024-08-23T05:32:12.920853Z"
     }
    },
    "outputs": [
@@ -1145,7 +1133,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -1185,7 +1173,7 @@
      "text": [
       "\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2024-8-16 5:16:53 Evaluating site 0\r\n",
+      "T00 ERR ... 2024-8-23 5:31:50 Evaluating site 0\r\n",
       "T00 ERR ... Running DFT"
      ]
     },
@@ -1211,8 +1199,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:17:1 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08\r\n",
-      "T00 ERR ... 2024-8-16 5:17:1 Calculating ESP at CHELPG grid points"
+      "T00 ERR ... 2024-8-23 5:31:58 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08\r\n",
+      "T00 ERR ... 2024-8-23 5:31:58 Calculating ESP at CHELPG grid points"
      ]
     },
     {
@@ -1220,8 +1208,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:17:4 Netcharge constrained to -0\r\n",
-      "T00 ERR ...  Sum of fitted charges: -9.85323e-16\r\n",
+      "T00 ERR ... 2024-8-23 5:32:1 Netcharge constrained to -0\r\n",
+      "T00 ERR ...  Sum of fitted charges: -9.29812e-16\r\n",
       "T00 ERR ...  RMSE of fit:  0.00257031\r\n",
       "T00 ERR ...  RRMSE of fit: 0.23994\r\n",
       "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n",
@@ -1229,13 +1217,13 @@
       "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n",
       "\t\t dx = -0.7024 dy = +0.1605 dz = -0.2943 |d|^2 = +0.6057\r\n",
       "T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_0_n2s1.mps\r\n",
-      "T00 ERR ... 2024-8-16 5:17:4 Finished evaluating site 0\r\n",
+      "T00 ERR ... 2024-8-23 5:32:1 Finished evaluating site 0\r\n",
       "T00 ERR ... Saving data to molecule_0.orb\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Next job: ID = 1\r\n",
-      "T00 ERR ... 2024-8-16 5:17:4 Evaluating site 1\r\n",
+      "T00 ERR ... 2024-8-23 5:32:1 Evaluating site 1\r\n",
       "T00 ERR ... Running DFT"
      ]
     },
@@ -1261,8 +1249,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:17:12 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n",
-      "T00 ERR ... 2024-8-16 5:17:12 Calculating ESP at CHELPG grid points"
+      "T00 ERR ... 2024-8-23 5:32:9 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n",
+      "T00 ERR ... 2024-8-23 5:32:9 Calculating ESP at CHELPG grid points"
      ]
     },
     {
@@ -1270,8 +1258,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:17:15 Netcharge constrained to 0\r\n",
-      "T00 ERR ...  Sum of fitted charges: 7.42462e-16\r\n",
+      "T00 ERR ... 2024-8-23 5:32:12 Netcharge constrained to 0\r\n",
+      "T00 ERR ...  Sum of fitted charges: 7.00828e-16\r\n",
       "T00 ERR ...  RMSE of fit:  0.00254811\r\n",
       "T00 ERR ...  RRMSE of fit: 0.238125\r\n",
       "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n",
@@ -1279,12 +1267,11 @@
       "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n",
       "\t\t dx = +0.1975 dy = +0.7157 dz = -0.2336 |d|^2 = +0.6057\r\n",
       "T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_1_n2s1.mps\r\n",
-      "T00 ERR ... 2024-8-16 5:17:15 Finished evaluating site 1\r\n",
+      "T00 ERR ... 2024-8-23 5:32:12 Finished evaluating site 1\r\n",
       "T00 ERR ... Saving data to molecule_1.orb\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
-      "T00 ERR ... Requesting next job\r\n",
-      "T00 ERR ... Assign jobs from stack"
+      "T00 ERR ... Requesting next job"
      ]
     },
     {
@@ -1292,9 +1279,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
+      "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Sync did not yield any new jobs.\r\n",
-      "T00 ERR ... Next job: ID = - (none available)\r\n",
-      "MST ERR Assign jobs from stack"
+      "T00 ERR ... Next job: ID = - (none available)"
      ]
     },
     {
@@ -1302,6 +1289,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
+      "MST ERR Assign jobs from stack\r\n",
       "Changes have not been written to state file.\r\n"
      ]
     }
@@ -1344,10 +1332,10 @@
    "execution_count": 16,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:17:16.039123Z",
-     "iopub.status.busy": "2024-08-16T05:17:16.038711Z",
-     "iopub.status.idle": "2024-08-16T05:17:18.310564Z",
-     "shell.execute_reply": "2024-08-16T05:17:18.309994Z"
+     "iopub.execute_input": "2024-08-23T05:32:12.925015Z",
+     "iopub.status.busy": "2024-08-23T05:32:12.924530Z",
+     "iopub.status.idle": "2024-08-23T05:32:15.212738Z",
+     "shell.execute_reply": "2024-08-23T05:32:15.212189Z"
     }
    },
    "outputs": [
@@ -1362,7 +1350,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1411,10 +1399,10 @@
    "execution_count": 17,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:17:18.313768Z",
-     "iopub.status.busy": "2024-08-16T05:17:18.313507Z",
-     "iopub.status.idle": "2024-08-16T05:17:18.747203Z",
-     "shell.execute_reply": "2024-08-16T05:17:18.746477Z"
+     "iopub.execute_input": "2024-08-23T05:32:15.216543Z",
+     "iopub.status.busy": "2024-08-23T05:32:15.216013Z",
+     "iopub.status.idle": "2024-08-23T05:32:15.646114Z",
+     "shell.execute_reply": "2024-08-23T05:32:15.645507Z"
     }
    },
    "outputs": [],
@@ -1435,10 +1423,10 @@
    "execution_count": 18,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:17:18.750320Z",
-     "iopub.status.busy": "2024-08-16T05:17:18.749948Z",
-     "iopub.status.idle": "2024-08-16T05:17:55.183044Z",
-     "shell.execute_reply": "2024-08-16T05:17:55.182463Z"
+     "iopub.execute_input": "2024-08-23T05:32:15.649179Z",
+     "iopub.status.busy": "2024-08-23T05:32:15.648793Z",
+     "iopub.status.idle": "2024-08-23T05:32:51.594766Z",
+     "shell.execute_reply": "2024-08-23T05:32:51.594156Z"
     }
    },
    "outputs": [
@@ -1453,7 +1441,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1500,7 +1488,7 @@
      "text": [
       "\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2024-8-16 5:17:26 Evaluating pair 0 [0:1] out of 90067\r\n",
+      "T00 ERR ... 2024-8-23 5:32:23 Evaluating pair 0 [0:1] out of 90067\r\n",
       "T00 ERR ... Running DFT"
      ]
     },
@@ -1528,7 +1516,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:17:46 Finished evaluating pair 0:1\r\n",
+      "T00 ERR ... 2024-8-23 5:32:42 Finished evaluating pair 0:1\r\n",
       "T00 ERR ... Orb file is not saved according to options \r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -1585,10 +1573,10 @@
    "execution_count": 19,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:17:55.186224Z",
-     "iopub.status.busy": "2024-08-16T05:17:55.186017Z",
-     "iopub.status.idle": "2024-08-16T05:17:58.226058Z",
-     "shell.execute_reply": "2024-08-16T05:17:58.225357Z"
+     "iopub.execute_input": "2024-08-23T05:32:51.597897Z",
+     "iopub.status.busy": "2024-08-23T05:32:51.597692Z",
+     "iopub.status.idle": "2024-08-23T05:32:54.661910Z",
+     "shell.execute_reply": "2024-08-23T05:32:54.661334Z"
     }
    },
    "outputs": [
@@ -1603,7 +1591,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1666,10 +1654,10 @@
    "execution_count": 20,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:17:58.229336Z",
-     "iopub.status.busy": "2024-08-16T05:17:58.228963Z",
-     "iopub.status.idle": "2024-08-16T05:17:58.340270Z",
-     "shell.execute_reply": "2024-08-16T05:17:58.339668Z"
+     "iopub.execute_input": "2024-08-23T05:32:54.664726Z",
+     "iopub.status.busy": "2024-08-23T05:32:54.664537Z",
+     "iopub.status.idle": "2024-08-23T05:32:54.775218Z",
+     "shell.execute_reply": "2024-08-23T05:32:54.774609Z"
     }
    },
    "outputs": [
@@ -1739,10 +1727,10 @@
    "execution_count": 21,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:17:58.343233Z",
-     "iopub.status.busy": "2024-08-16T05:17:58.343023Z",
-     "iopub.status.idle": "2024-08-16T05:17:58.454283Z",
-     "shell.execute_reply": "2024-08-16T05:17:58.453567Z"
+     "iopub.execute_input": "2024-08-23T05:32:54.777938Z",
+     "iopub.status.busy": "2024-08-23T05:32:54.777734Z",
+     "iopub.status.idle": "2024-08-23T05:32:54.888656Z",
+     "shell.execute_reply": "2024-08-23T05:32:54.887996Z"
     }
    },
    "outputs": [
@@ -1794,10 +1782,10 @@
    "execution_count": 22,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:17:58.457206Z",
-     "iopub.status.busy": "2024-08-16T05:17:58.457000Z",
-     "iopub.status.idle": "2024-08-16T05:18:27.162202Z",
-     "shell.execute_reply": "2024-08-16T05:18:27.161604Z"
+     "iopub.execute_input": "2024-08-23T05:32:54.891293Z",
+     "iopub.status.busy": "2024-08-23T05:32:54.891078Z",
+     "iopub.status.idle": "2024-08-23T05:33:23.238485Z",
+     "shell.execute_reply": "2024-08-23T05:33:23.237806Z"
     }
    },
    "outputs": [
@@ -1812,7 +1800,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -1849,14 +1837,14 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 0 charge[e]= 0\r\n",
-      "T00 ERR ... 2024-8-16 5:17:59 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n",
-      "T00 ERR ... 2024-8-16 5:17:59 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-8-16 5:17:59 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-8-16 5:17:59 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-16 5:17:59 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:32:55 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n",
+      "T00 ERR ... 2024-8-23 5:32:55 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-8-23 5:32:55 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-8-23 5:32:55 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-23 5:32:55 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-16 5:17:59 Using 4 threads\r\n",
-      "T00 ERR ... 2024-8-16 5:17:59 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-23 5:32:55 Using 4 threads\r\n",
+      "T00 ERR ... 2024-8-23 5:32:55 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +7.2498 +5.9987 +6.9816\r\n",
       "T00 ERR ...   C   +8.3941 +5.2905 +7.2231\r\n",
@@ -1867,12 +1855,12 @@
       "T00 ERR ...   H   +8.6517 +4.3152 +6.8421\r\n",
       "T00 ERR ...   H   +8.6666 +8.2851 +8.9679\r\n",
       "T00 ERR ...   H   +6.4528 +7.9674 +7.5999\r\n",
-      "T00 ERR ... 2024-8-16 5:17:59 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
-      "T00 ERR ... 2024-8-16 5:17:59 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
-      "T00 ERR ... 2024-8-16 5:17:59 Total number of electrons: 44\r\n",
-      "T00 ERR ... 2024-8-16 5:17:59 Smallest value of AOOverlap matrix is 0.00446806\r\n",
-      "T00 ERR ... 2024-8-16 5:17:59 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:17:59 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-23 5:32:55 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
+      "T00 ERR ... 2024-8-23 5:32:55 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
+      "T00 ERR ... 2024-8-23 5:32:55 Total number of electrons: 44\r\n",
+      "T00 ERR ... 2024-8-23 5:32:55 Smallest value of AOOverlap matrix is 0.00446806\r\n",
+      "T00 ERR ... 2024-8-23 5:32:55 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:32:55 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -1889,10 +1877,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:17:59 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-16 5:17:59 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:17:59 Nuclear Repulsion Energy is 206.268375\r\n",
-      "T00 ERR ... 2024-8-16 5:17:59 Using hybrid functional with alpha=0.25"
+      "T00 ERR ... 2024-8-23 5:32:55 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-23 5:32:55 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:32:55 Nuclear Repulsion Energy is 206.268375\r\n",
+      "T00 ERR ... 2024-8-23 5:32:55 Using hybrid functional with alpha=0.25"
      ]
     },
     {
@@ -1900,9 +1888,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:17:59 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-8-16 5:17:59 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-16 5:17:59 Calculating atom density for C"
+      "T00 ERR ... 2024-8-23 5:32:55 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-8-23 5:32:55 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-23 5:32:55 Calculating atom density for C"
      ]
     },
     {
@@ -1910,7 +1898,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:0 Calculating atom density for S"
+      "T00 ERR ... 2024-8-23 5:32:56 Calculating atom density for S"
      ]
     },
     {
@@ -1918,7 +1906,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:1 Calculating atom density for H"
+      "T00 ERR ... 2024-8-23 5:32:58 Calculating atom density for H"
      ]
     },
     {
@@ -1926,10 +1914,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:1 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-23 5:32:58 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:18:1 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-23 5:32:58 Iteration 1 of 100"
      ]
     },
     {
@@ -1937,11 +1925,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:2 Total Energy -550.081600252\r\n",
-      "T00 ERR ... 2024-8-16 5:18:2 DIIs error 0.200026975238\r\n",
-      "T00 ERR ... 2024-8-16 5:18:2 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-23 5:32:58 Total Energy -550.081600252\r\n",
+      "T00 ERR ... 2024-8-23 5:32:58 DIIs error 0.200026975238\r\n",
+      "T00 ERR ... 2024-8-23 5:32:58 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:18:2 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-23 5:32:58 Iteration 2 of 100"
      ]
     },
     {
@@ -1949,11 +1937,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:2 Total Energy -550.145805792\r\n",
-      "T00 ERR ... 2024-8-16 5:18:2 DIIs error 0.125909450063\r\n",
-      "T00 ERR ... 2024-8-16 5:18:2 Delta Etot -0.0642055404961\r\n",
+      "T00 ERR ... 2024-8-23 5:32:58 Total Energy -550.145805792\r\n",
+      "T00 ERR ... 2024-8-23 5:32:58 DIIs error 0.125909450063\r\n",
+      "T00 ERR ... 2024-8-23 5:32:58 Delta Etot -0.064205540495\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:18:2 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-23 5:32:58 Iteration 3 of 100"
      ]
     },
     {
@@ -1961,11 +1949,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:2 Total Energy -550.17882103\r\n",
-      "T00 ERR ... 2024-8-16 5:18:2 DIIs error 0.0831559035579\r\n",
-      "T00 ERR ... 2024-8-16 5:18:2 Delta Etot -0.0330152381965\r\n",
+      "T00 ERR ... 2024-8-23 5:32:58 Total Energy -550.17882103\r\n",
+      "T00 ERR ... 2024-8-23 5:32:58 DIIs error 0.0831559035579\r\n",
+      "T00 ERR ... 2024-8-23 5:32:58 Delta Etot -0.0330152381989\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:18:2 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-23 5:32:58 Iteration 4 of 100"
      ]
     },
     {
@@ -1973,11 +1961,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:2 Total Energy -550.244109338\r\n",
-      "T00 ERR ... 2024-8-16 5:18:2 DIIs error 0.0176318536782\r\n",
-      "T00 ERR ... 2024-8-16 5:18:2 Delta Etot -0.065288308089\r\n",
+      "T00 ERR ... 2024-8-23 5:32:58 Total Energy -550.244109338\r\n",
+      "T00 ERR ... 2024-8-23 5:32:58 DIIs error 0.0176318536782\r\n",
+      "T00 ERR ... 2024-8-23 5:32:58 Delta Etot -0.0652883080859\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:18:2 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-23 5:32:58 Iteration 5 of 100"
      ]
     },
     {
@@ -1985,11 +1973,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:2 Total Energy -550.244947894\r\n",
-      "T00 ERR ... 2024-8-16 5:18:2 DIIs error 0.014988914191\r\n",
-      "T00 ERR ... 2024-8-16 5:18:2 Delta Etot -0.000838555585574\r\n",
+      "T00 ERR ... 2024-8-23 5:32:59 Total Energy -550.244947894\r\n",
+      "T00 ERR ... 2024-8-23 5:32:59 DIIs error 0.014988914191\r\n",
+      "T00 ERR ... 2024-8-23 5:32:59 Delta Etot -0.00083855558546\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:18:2 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-23 5:32:59 Iteration 6 of 100"
      ]
     },
     {
@@ -1997,11 +1985,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:2 Total Energy -550.247082976\r\n",
-      "T00 ERR ... 2024-8-16 5:18:2 DIIs error 0.00309252747763\r\n",
-      "T00 ERR ... 2024-8-16 5:18:2 Delta Etot -0.0021350816811\r\n",
+      "T00 ERR ... 2024-8-23 5:32:59 Total Energy -550.247082976\r\n",
+      "T00 ERR ... 2024-8-23 5:32:59 DIIs error 0.00309252747754\r\n",
+      "T00 ERR ... 2024-8-23 5:32:59 Delta Etot -0.00213508168474\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:18:2 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-23 5:32:59 Iteration 7 of 100"
      ]
     },
     {
@@ -2009,11 +1997,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:2 Total Energy -550.246906584\r\n",
-      "T00 ERR ... 2024-8-16 5:18:2 DIIs error 0.00444659224074\r\n",
-      "T00 ERR ... 2024-8-16 5:18:2 Delta Etot 0.000176391447781\r\n",
+      "T00 ERR ... 2024-8-23 5:32:59 Total Energy -550.246906584\r\n",
+      "T00 ERR ... 2024-8-23 5:32:59 DIIs error 0.0044465922407\r\n",
+      "T00 ERR ... 2024-8-23 5:32:59 Delta Etot 0.000176391447553\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:18:2 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-23 5:32:59 Iteration 8 of 100"
      ]
     },
     {
@@ -2021,11 +2009,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:3 Total Energy -550.247215354\r\n",
-      "T00 ERR ... 2024-8-16 5:18:3 DIIs error 0.000901969578927\r\n",
-      "T00 ERR ... 2024-8-16 5:18:3 Delta Etot -0.000308769825665\r\n",
+      "T00 ERR ... 2024-8-23 5:32:59 Total Energy -550.247215354\r\n",
+      "T00 ERR ... 2024-8-23 5:32:59 DIIs error 0.000901969578301\r\n",
+      "T00 ERR ... 2024-8-23 5:32:59 Delta Etot -0.00030876982396\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:18:3 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-23 5:32:59 Iteration 9 of 100"
      ]
     },
     {
@@ -2033,11 +2021,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:3 Total Energy -550.247224135\r\n",
-      "T00 ERR ... 2024-8-16 5:18:3 DIIs error 1.6635941151e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:18:3 Delta Etot -8.78082619238e-06\r\n",
+      "T00 ERR ... 2024-8-23 5:32:59 Total Energy -550.247224135\r\n",
+      "T00 ERR ... 2024-8-23 5:32:59 DIIs error 1.66359411871e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:32:59 Delta Etot -8.78082505551e-06\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:18:3 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-23 5:32:59 Iteration 10 of 100"
      ]
     },
     {
@@ -2045,11 +2033,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:3 Total Energy -550.247224137\r\n",
-      "T00 ERR ... 2024-8-16 5:18:3 DIIs error 7.4481665115e-06\r\n",
-      "T00 ERR ... 2024-8-16 5:18:3 Delta Etot -2.13867679122e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:32:59 Total Energy -550.247224137\r\n",
+      "T00 ERR ... 2024-8-23 5:32:59 DIIs error 7.44816652376e-06\r\n",
+      "T00 ERR ... 2024-8-23 5:32:59 Delta Etot -2.13969997276e-09\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:18:3 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-23 5:32:59 Iteration 11 of 100"
      ]
     },
     {
@@ -2057,11 +2045,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:3 Total Energy -550.247224137\r\n",
-      "T00 ERR ... 2024-8-16 5:18:3 DIIs error 4.09973587585e-06\r\n",
-      "T00 ERR ... 2024-8-16 5:18:3 Delta Etot -3.86648935091e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:33:0 Total Energy -550.247224137\r\n",
+      "T00 ERR ... 2024-8-23 5:33:0 DIIs error 4.09973587599e-06\r\n",
+      "T00 ERR ... 2024-8-23 5:33:0 Delta Etot -3.86762621929e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:18:3 Iteration 12 of 100"
+      "T00 ERR ... 2024-8-23 5:33:0 Iteration 12 of 100"
      ]
     },
     {
@@ -2069,11 +2057,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:3 Total Energy -550.247224138\r\n",
-      "T00 ERR ... 2024-8-16 5:18:3 DIIs error 3.5798384989e-07\r\n",
-      "T00 ERR ... 2024-8-16 5:18:3 Delta Etot -1.76669345819e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:33:0 Total Energy -550.247224138\r\n",
+      "T00 ERR ... 2024-8-23 5:33:0 DIIs error 3.57983848831e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:33:0 Delta Etot -1.74509295903e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:18:3 Iteration 13 of 100"
+      "T00 ERR ... 2024-8-23 5:33:0 Iteration 13 of 100"
      ]
     },
     {
@@ -2081,11 +2069,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:3 Total Energy -550.247224138\r\n",
-      "T00 ERR ... 2024-8-16 5:18:3 DIIs error 3.53011642309e-07\r\n",
-      "T00 ERR ... 2024-8-16 5:18:3 Delta Etot -1.47792889038e-12\r\n",
+      "T00 ERR ... 2024-8-23 5:33:0 Total Energy -550.247224138\r\n",
+      "T00 ERR ... 2024-8-23 5:33:0 DIIs error 3.53011643837e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:33:0 Delta Etot -2.95585778076e-12\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:18:3 Iteration 14 of 100"
+      "T00 ERR ... 2024-8-23 5:33:0 Iteration 14 of 100"
      ]
     },
     {
@@ -2093,13 +2081,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:4 Total Energy -550.247224138\r\n",
-      "T00 ERR ... 2024-8-16 5:18:4 DIIs error 1.91539334912e-08\r\n",
-      "T00 ERR ... 2024-8-16 5:18:4 Delta Etot -1.13686837722e-12\r\n",
-      "T00 ERR ... 2024-8-16 5:18:4 Total Energy has converged to -1.13686838e-12[Ha] after 14 iterations. DIIS error is converged up to 1.91539335e-08\r\n",
-      "T00 ERR ... 2024-8-16 5:18:4 Final Single Point Energy -550.247224138 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:18:4 Final Local Exc contribution -36.7123112404 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:18:4 Final Non Local Ex contribution -11.544596585 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:33:0 Total Energy -550.247224138\r\n",
+      "T00 ERR ... 2024-8-23 5:33:0 DIIs error 1.91539338994e-08\r\n",
+      "T00 ERR ... 2024-8-23 5:33:0 Delta Etot -4.54747350886e-13\r\n",
+      "T00 ERR ... 2024-8-23 5:33:0 Total Energy has converged to -4.54747351e-13[Ha] after 14 iterations. DIIS error is converged up to 1.91539339e-08\r\n",
+      "T00 ERR ... 2024-8-23 5:33:0 Final Single Point Energy -550.247224138 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:33:0 Final Local Exc contribution -36.7123112404 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:33:0 Final Non Local Ex contribution -11.544596585 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -88.9735977642\r\n",
@@ -2159,17 +2147,17 @@
       "T00 ERR ...     54      0   +1.6255476375\r\n",
       "T00 ERR ...     55      0   +1.8645718795\r\n",
       "T00 ERR ...     56      0   +1.9753651815\r\n",
-      "T00 ERR ... 2024-8-16 5:18:4 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-8-23 5:33:0 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=-0.198030594211\r\n",
       "\t\t dy=0.0453257610923\r\n",
-      "\t\t dz=-0.0833289023723\r\n",
+      "\t\t dz=-0.0833289023722\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-8-16 5:18:4 DFT calculation took 4.949071376 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:18:4 RPA level range [0:56]\r\n",
-      "T00 ERR ... 2024-8-16 5:18:4 GW  level range [0:56]\r\n",
-      "T00 ERR ... 2024-8-16 5:18:4 BSE level range occ[0:21]  virt[22:56]\r\n",
+      "T00 ERR ... 2024-8-23 5:33:0 DFT calculation took 4.995147593 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:33:0 RPA level range [0:56]\r\n",
+      "T00 ERR ... 2024-8-23 5:33:0 GW  level range [0:56]\r\n",
+      "T00 ERR ... 2024-8-23 5:33:0 BSE level range occ[0:21]  virt[22:56]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-8-16 5:18:4 BSE Hamiltonian has size 1540x1540\r\n",
+      "T00 ERR ... 2024-8-23 5:33:0 BSE Hamiltonian has size 1540x1540\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -2184,9 +2172,9 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-8-16 5:18:4 Using 4 threads\r\n",
-      "T00 ERR ... 2024-8-16 5:18:4 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-8-16 5:18:4 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-8-23 5:33:0 Using 4 threads\r\n",
+      "T00 ERR ... 2024-8-23 5:33:0 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-23 5:33:0 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   7.2498 5.9987 6.9816\r\n",
       "T00 ERR ...     1    C   8.3941 5.2905 7.2231\r\n",
       "T00 ERR ...     2    S   9.4238 6.1259 8.2255\r\n",
@@ -2196,20 +2184,12 @@
       "T00 ERR ...     6    H   8.6517 4.3152 6.8421\r\n",
       "T00 ERR ...     7    H   8.6666 8.2851 8.9679\r\n",
       "T00 ERR ...     8    H   6.4528 7.9674 7.5999\r\n",
-      "T00 ERR ... 2024-8-16 5:18:4 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-8-16 5:18:4 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-8-16 5:18:4 Filled DFT Basis of size 57\r\n",
-      "T00 ERR ... 2024-8-16 5:18:4 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-8-16 5:18:4 Filled Auxbasis of size 310\r\n",
-      "T00 ERR ... 2024-8-16 5:18:4 Calculating Mmn_beta (3-center-repulsion x orbitals)  "
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:4 Calculated Mmn_beta (3-center-repulsion x orbitals)  "
+      "T00 ERR ... 2024-8-23 5:33:0 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-8-23 5:33:0 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-8-23 5:33:0 Filled DFT Basis of size 57\r\n",
+      "T00 ERR ... 2024-8-23 5:33:0 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-8-23 5:33:0 Filled Auxbasis of size 310\r\n",
+      "T00 ERR ... 2024-8-23 5:33:0 Calculating Mmn_beta (3-center-repulsion x orbitals)  "
      ]
     },
     {
@@ -2217,7 +2197,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:4 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-8-23 5:33:0 Calculated Mmn_beta (3-center-repulsion x orbitals)  "
      ]
     },
     {
@@ -2225,8 +2205,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:4 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-8-16 5:18:4 Calculated exchange-correlation expectation values "
+      "T00 ERR ... 2024-8-23 5:33:0 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -2234,8 +2213,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:4 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-8-16 5:18:4 Scissor shifting DFT energies by: 0 Hrt"
+      "T00 ERR ... 2024-8-23 5:33:0 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-8-23 5:33:0 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-8-23 5:33:0 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-8-23 5:33:0 Scissor shifting DFT energies by: 0 Hrt"
      ]
     },
     {
@@ -2243,8 +2224,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:5 Not converged PQP states are:0\r\n",
-      "T00 ERR ... 2024-8-16 5:18:5 Increase the grid search interval\r\n",
+      "T00 ERR ... 2024-8-23 5:33:1 Not converged PQP states are:0\r\n",
+      "T00 ERR ... 2024-8-23 5:33:1 Increase the grid search interval\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.166439 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -88.9736 VXC = -4.8359 S-X = -7.2740 S-C = -9.1023 GWA = -100.5140\r\n",
@@ -2303,9 +2284,16 @@
       "T00 ERR ...   Level =   53 DFT = +1.4354 VXC = -0.3729 S-X = -0.1223 S-C = -0.2214 GWA = +1.4646\r\n",
       "T00 ERR ...   Level =   54 DFT = +1.6255 VXC = -0.3926 S-X = -0.1272 S-C = -0.0030 GWA = +1.8879\r\n",
       "T00 ERR ...   Level =   55 DFT = +1.8646 VXC = -0.3876 S-X = -0.1147 S-C = +0.0032 GWA = +2.1406\r\n",
-      "T00 ERR ...   Level =   56 DFT = +1.9754 VXC = -0.3803 S-X = -0.1060 S-C = -0.0467 GWA = +2.2030\r\n",
-      "T00 ERR ... 2024-8-16 5:18:5 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-8-16 5:18:5 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ...   Level =   56 DFT = +1.9754 VXC = -0.3803 S-X = -0.1060 S-C = -0.0467 GWA = +2.2030"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-23 5:33:1 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-8-23 5:33:1 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -100.514041 DQP = -100.514070 \r\n",
       "T00 ERR ...   Level =    1 PQP = -10.514945 DQP = -10.515280 \r\n",
@@ -2364,8 +2352,8 @@
       "T00 ERR ...   Level =   54 PQP = +1.887856 DQP = +1.948671 \r\n",
       "T00 ERR ...   Level =   55 PQP = +2.140569 DQP = +2.151560 \r\n",
       "T00 ERR ...   Level =   56 PQP = +2.202959 DQP = +2.219519 \r\n",
-      "T00 ERR ... 2024-8-16 5:18:5 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-8-16 5:18:5 GW calculation took 1.1166165 seconds."
+      "T00 ERR ... 2024-8-23 5:33:1 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-23 5:33:1 GW calculation took 1.178037336 seconds."
      ]
     },
     {
@@ -2373,12 +2361,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:5 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:18:5 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2024-8-16 5:18:5 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-16 5:18:5 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-16 5:18:5 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2024-8-16 5:18:5 iter\tSearch Space\tNorm"
+      "T00 ERR ... 2024-8-23 5:33:1 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:33:1 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2024-8-23 5:33:1 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-23 5:33:1 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-23 5:33:1 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2024-8-23 5:33:1 iter\tSearch Space\tNorm"
      ]
     },
     {
@@ -2386,7 +2374,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:5    0          200 \t 7.58e-02 \t  0.00% converged"
+      "T00 ERR ... 2024-8-23 5:33:2    0          200 \t 7.58e-02 \t  0.00% converged"
      ]
     },
     {
@@ -2394,7 +2382,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:6    1          310 \t 1.05e-02 \t  0.00% converged"
+      "T00 ERR ... 2024-8-23 5:33:2    1          310 \t 1.05e-02 \t  0.00% converged"
      ]
     },
     {
@@ -2402,7 +2390,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:7    2          420 \t 7.07e-04 \t 47.00% converged"
+      "T00 ERR ... 2024-8-23 5:33:3    2          420 \t 7.07e-04 \t 47.00% converged"
      ]
     },
     {
@@ -2410,12 +2398,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:8    3          479 \t 5.76e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:18:8 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-16 5:18:8-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:18:8- Davidson ran for 3.111549863secs.\r\n",
-      "T00 ERR ... 2024-8-16 5:18:8-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:18:8 Solved BSE for triplets "
+      "T00 ERR ... 2024-8-23 5:33:5    3          479 \t 5.76e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:33:5 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-23 5:33:5-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:33:5- Davidson ran for 3.083062568secs.\r\n",
+      "T00 ERR ... 2024-8-23 5:33:5-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:33:5 Solved BSE for triplets "
      ]
     },
     {
@@ -2427,13 +2415,13 @@
       "T00 ERR ...   T =    1 Omega = +3.800521430792 eV  lamdba = +326.27 nm  = +12.4571  = -8.6566\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 94.9%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    2 Omega = +4.694966966171 eV  lamdba = +264.11 nm  = +12.1025  = -7.4075\r\n",
+      "T00 ERR ...   T =    2 Omega = +4.694966966170 eV  lamdba = +264.11 nm  = +12.1025  = -7.4075\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 94.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    3 Omega = +6.074096141471 eV  lamdba = +204.15 nm  = +14.0290  = -7.9549\r\n",
+      "T00 ERR ...   T =    3 Omega = +6.074096141469 eV  lamdba = +204.15 nm  = +14.0290  = -7.9549\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 85.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    4 Omega = +6.651175902910 eV  lamdba = +186.43 nm  = +14.1721  = -7.5209\r\n",
+      "T00 ERR ...   T =    4 Omega = +6.651175902909 eV  lamdba = +186.43 nm  = +14.1721  = -7.5209\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+2    : 93.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    5 Omega = +7.119113565350 eV  lamdba = +174.18 nm  = +13.8290  = -6.7099\r\n",
@@ -2445,10 +2433,10 @@
       "T00 ERR ...   T =    7 Omega = +7.692529905131 eV  lamdba = +161.20 nm  = +14.5810  = -6.8884\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +8.360415744465 eV  lamdba = +148.32 nm  = +14.8864  = -6.5260\r\n",
+      "T00 ERR ...   T =    8 Omega = +8.360415744466 eV  lamdba = +148.32 nm  = +14.8864  = -6.5260\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+3    : 66.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    9 Omega = +8.709150954951 eV  lamdba = +142.38 nm  = +15.7033  = -6.9942\r\n",
+      "T00 ERR ...   T =    9 Omega = +8.709150954950 eV  lamdba = +142.38 nm  = +15.7033  = -6.9942\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+0    : 89.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   10 Omega = +8.808130418322 eV  lamdba = +140.78 nm  = +15.2710  = -6.4628\r\n",
@@ -2463,31 +2451,24 @@
       "T00 ERR ...   T =   13 Omega = +9.155621715267 eV  lamdba = +135.44 nm  = +15.0620  = -5.9063\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+3    : 81.6%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   14 Omega = +9.268229054692 eV  lamdba = +133.79 nm  = +16.2244  = -6.9562\r\n",
+      "T00 ERR ...   T =   14 Omega = +9.268229054691 eV  lamdba = +133.79 nm  = +16.2244  = -6.9562\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+0    : 95.2%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   15 Omega = +9.310912859117 eV  lamdba = +133.18 nm  = +16.3019  = -6.9910\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+0    : 80.6%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   16 Omega = +9.928530519145 eV  lamdba = +124.89 nm  = +17.1160  = -7.1874"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
+      "T00 ERR ...   T =   16 Omega = +9.928530519144 eV  lamdba = +124.89 nm  = +17.1160  = -7.1874\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+0    : 85.5%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   17 Omega = +9.949243156792 eV  lamdba = +124.63 nm  = +16.2195  = -6.2702\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+5    : 85.3%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   18 Omega = +10.372249697089 eV  lamdba = +119.55 nm  = +16.6600  = -6.2877\r\n",
+      "T00 ERR ...   T =   18 Omega = +10.372249697088 eV  lamdba = +119.55 nm  = +16.6600  = -6.2877\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 76.5%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   19 Omega = +10.741780841210 eV  lamdba = +115.44 nm  = +17.3684  = -6.6266\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   20 Omega = +10.842252110403 eV  lamdba = +114.37 nm  = +17.5322  = -6.6899\r\n",
+      "T00 ERR ...   T =   20 Omega = +10.842252110402 eV  lamdba = +114.37 nm  = +17.5322  = -6.6899\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   21 Omega = +10.842871536274 eV  lamdba = +114.36 nm  = +16.8598  = -6.0169\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+6    : 77.7%\r\n",
@@ -2495,20 +2476,20 @@
       "T00 ERR ...   T =   22 Omega = +10.871821171513 eV  lamdba = +114.06 nm  = +18.8968  = -8.0250\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+4    : 54.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   23 Omega = +10.941563572003 eV  lamdba = +113.33 nm  = +17.8090  = -6.8674\r\n",
+      "T00 ERR ...   T =   23 Omega = +10.941563572002 eV  lamdba = +113.33 nm  = +17.8090  = -6.8674\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+2    : 92.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   24 Omega = +10.955429010709 eV  lamdba = +113.19 nm  = +17.2538  = -6.2984\r\n",
+      "T00 ERR ...   T =   24 Omega = +10.955429010708 eV  lamdba = +113.19 nm  = +17.2538  = -6.2984\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   25 Omega = +11.145405777979 eV  lamdba = +111.26 nm  = +18.4633  = -7.3179\r\n",
+      "T00 ERR ...   T =   25 Omega = +11.145405777978 eV  lamdba = +111.26 nm  = +18.4633  = -7.3179\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+2    : 80.3%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   26 Omega = +11.282093256349 eV  lamdba = +109.91 nm  = +17.7995  = -6.5174\r\n",
+      "T00 ERR ...   T =   26 Omega = +11.282093256350 eV  lamdba = +109.91 nm  = +17.7995  = -6.5174\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+1    : 75.3%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   27 Omega = +11.453990337266 eV  lamdba = +108.26 nm  = +17.1892  = -5.7352\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   28 Omega = +11.466213322394 eV  lamdba = +108.14 nm  = +18.8876  = -7.4213\r\n",
+      "T00 ERR ...   T =   28 Omega = +11.466213322395 eV  lamdba = +108.14 nm  = +18.8876  = -7.4213\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 57.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   29 Omega = +11.658865574140 eV  lamdba = +106.36 nm  = +20.0757  = -8.4168\r\n",
@@ -2520,9 +2501,9 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   32 Omega = +11.931979773921 eV  lamdba = +103.92 nm  = +20.3555  = -8.4235\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   33 Omega = +12.071742757957 eV  lamdba = +102.72 nm  = +20.1423  = -8.0706\r\n",
+      "T00 ERR ...   T =   33 Omega = +12.071742757958 eV  lamdba = +102.72 nm  = +20.1423  = -8.0706\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   34 Omega = +12.197608808939 eV  lamdba = +101.66 nm  = +19.0738  = -6.8762\r\n",
+      "T00 ERR ...   T =   34 Omega = +12.197608808938 eV  lamdba = +101.66 nm  = +19.0738  = -6.8762\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+2    : 71.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   35 Omega = +12.203319981638 eV  lamdba = +101.61 nm  = +19.7412  = -7.5378\r\n",
@@ -2530,18 +2511,18 @@
       "T00 ERR ...   T =   36 Omega = +12.569565764215 eV  lamdba = +98.65 nm  = +19.4324  = -6.8629\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+1    : 68.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   37 Omega = +12.665145910552 eV  lamdba = +97.91 nm  = +19.4992  = -6.8341\r\n",
+      "T00 ERR ...   T =   37 Omega = +12.665145910553 eV  lamdba = +97.91 nm  = +19.4992  = -6.8341\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+4    : 71.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   38 Omega = +12.755890120138 eV  lamdba = +97.21 nm  = +20.3321  = -7.5762\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   39 Omega = +13.039484787730 eV  lamdba = +95.10 nm  = +19.6598  = -6.6203\r\n",
+      "T00 ERR ...   T =   39 Omega = +13.039484787731 eV  lamdba = +95.10 nm  = +19.6598  = -6.6203\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+8    : 92.5%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   40 Omega = +13.102947112630 eV  lamdba = +94.64 nm  = +19.2979  = -6.1950\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+3    : 52.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   41 Omega = +13.193096834034 eV  lamdba = +93.99 nm  = +20.5828  = -7.3897\r\n",
+      "T00 ERR ...   T =   41 Omega = +13.193096834035 eV  lamdba = +93.99 nm  = +20.5828  = -7.3897\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+4    : 60.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   42 Omega = +13.416005950061 eV  lamdba = +92.43 nm  = +19.6982  = -6.2822\r\n",
@@ -2565,11 +2546,11 @@
       "T00 ERR ...   T =   48 Omega = +14.133680723328 eV  lamdba = +87.73 nm  = +21.0086  = -6.8749\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+0    : 89.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   49 Omega = +14.229822331260 eV  lamdba = +87.14 nm  = +20.8462  = -6.6164\r\n",
+      "T00 ERR ...   T =   49 Omega = +14.229822331261 eV  lamdba = +87.14 nm  = +20.8462  = -6.6164\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   50 Omega = +14.352398675231 eV  lamdba = +86.40 nm  = +20.1582  = -5.8058\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   51 Omega = +14.626321544760 eV  lamdba = +84.78 nm  = +20.3931  = -5.7668\r\n",
+      "T00 ERR ...   T =   51 Omega = +14.626321544761 eV  lamdba = +84.78 nm  = +20.3931  = -5.7668\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+5    : 87.4%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   52 Omega = +14.732968968493 eV  lamdba = +84.16 nm  = +20.5914  = -5.8585\r\n",
@@ -2578,10 +2559,10 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   54 Omega = +14.797809421462 eV  lamdba = +83.80 nm  = +21.2423  = -6.4445\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   55 Omega = +14.977989879892 eV  lamdba = +82.79 nm  = +21.3991  = -6.4211\r\n",
+      "T00 ERR ...   T =   55 Omega = +14.977989879891 eV  lamdba = +82.79 nm  = +21.3991  = -6.4211\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+9    : 91.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   56 Omega = +15.033548768186 eV  lamdba = +82.48 nm  = +21.7466  = -6.7131\r\n",
+      "T00 ERR ...   T =   56 Omega = +15.033548768185 eV  lamdba = +82.48 nm  = +21.7466  = -6.7131\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+2    : 89.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   57 Omega = +15.218372685490 eV  lamdba = +81.48 nm  = +21.1969  = -5.9785\r\n",
@@ -2592,7 +2573,7 @@
       "T00 ERR ...   T =   59 Omega = +15.501427404868 eV  lamdba = +79.99 nm  = +22.1254  = -6.6240\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+1    : 64.6%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   60 Omega = +15.528998248809 eV  lamdba = +79.85 nm  = +21.1314  = -5.6024\r\n",
+      "T00 ERR ...   T =   60 Omega = +15.528998248808 eV  lamdba = +79.85 nm  = +21.1314  = -5.6024\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+6    : 72.4%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   61 Omega = +15.663952593306 eV  lamdba = +79.16 nm  = +21.7980  = -6.1341\r\n",
@@ -2601,16 +2582,16 @@
       "T00 ERR ...   T =   62 Omega = +15.742997432177 eV  lamdba = +78.77 nm  = +21.7923  = -6.0493\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+7    : 54.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   63 Omega = +15.764371834034 eV  lamdba = +78.66 nm  = +21.8317  = -6.0673\r\n",
+      "T00 ERR ...   T =   63 Omega = +15.764371834033 eV  lamdba = +78.66 nm  = +21.8317  = -6.0673\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+7    : 59.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   64 Omega = +15.895014330043 eV  lamdba = +78.01 nm  = +22.8397  = -6.9447\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+8    : 88.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   65 Omega = +15.969211519635 eV  lamdba = +77.65 nm  = +22.6676  = -6.6984\r\n",
+      "T00 ERR ...   T =   65 Omega = +15.969211519634 eV  lamdba = +77.65 nm  = +22.6676  = -6.6984\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+2    : 65.8%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   66 Omega = +16.213130126460 eV  lamdba = +76.48 nm  = +22.9353  = -6.7222\r\n",
+      "T00 ERR ...   T =   66 Omega = +16.213130126459 eV  lamdba = +76.48 nm  = +22.9353  = -6.7222\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+2    : 88.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   67 Omega = +16.343398782912 eV  lamdba = +75.87 nm  = +22.5044  = -6.1610\r\n",
@@ -2619,34 +2600,34 @@
       "T00 ERR ...   T =   68 Omega = +16.371486940924 eV  lamdba = +75.74 nm  = +23.0796  = -6.7081\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+1    : 80.8%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   69 Omega = +16.587978914075 eV  lamdba = +74.75 nm  = +22.1840  = -5.5961\r\n",
+      "T00 ERR ...   T =   69 Omega = +16.587978914074 eV  lamdba = +74.75 nm  = +22.1840  = -5.5961\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+6    : 63.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   70 Omega = +16.608064052573 eV  lamdba = +74.66 nm  = +24.1053  = -7.4973\r\n",
+      "T00 ERR ...   T =   70 Omega = +16.608064052572 eV  lamdba = +74.66 nm  = +24.1053  = -7.4973\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+10   : 79.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   71 Omega = +16.624358781249 eV  lamdba = +74.59 nm  = +23.1231  = -6.4988\r\n",
+      "T00 ERR ...   T =   71 Omega = +16.624358781250 eV  lamdba = +74.59 nm  = +23.1231  = -6.4988\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+1    : 87.2%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   72 Omega = +17.063848558634 eV  lamdba = +72.67 nm  = +24.0548  = -6.9910\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+8    : 54.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   73 Omega = +17.081968649523 eV  lamdba = +72.59 nm  = +23.6659  = -6.5839\r\n",
+      "T00 ERR ...   T =   73 Omega = +17.081968649522 eV  lamdba = +72.59 nm  = +23.6659  = -6.5839\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+10   : 94.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   74 Omega = +17.140387510644 eV  lamdba = +72.34 nm  = +23.6413  = -6.5010\r\n",
+      "T00 ERR ...   T =   74 Omega = +17.140387510645 eV  lamdba = +72.34 nm  = +23.6413  = -6.5010\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+4    : 50.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   75 Omega = +17.248940274869 eV  lamdba = +71.89 nm  = +22.7316  = -5.4827\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+3    : 66.8%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   76 Omega = +17.360232716292 eV  lamdba = +71.43 nm  = +24.3859  = -7.0256\r\n",
+      "T00 ERR ...   T =   76 Omega = +17.360232716293 eV  lamdba = +71.43 nm  = +24.3859  = -7.0256\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+8    : 65.3%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   77 Omega = +17.398769255095 eV  lamdba = +71.27 nm  = +24.0911  = -6.6924\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+8    : 64.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   78 Omega = +17.619100759616 eV  lamdba = +70.38 nm  = +24.6677  = -7.0486\r\n",
+      "T00 ERR ...   T =   78 Omega = +17.619100759617 eV  lamdba = +70.38 nm  = +24.6677  = -7.0486\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   79 Omega = +17.784924527356 eV  lamdba = +69.72 nm  = +24.5688  = -6.7839\r\n",
       "T00 ERR ...    \r\n",
@@ -2655,7 +2636,7 @@
       "T00 ERR ...   T =   81 Omega = +18.110269417837 eV  lamdba = +68.47 nm  = +24.3473  = -6.2370\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+11   : 66.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   82 Omega = +18.191148135732 eV  lamdba = +68.17 nm  = +25.1044  = -6.9133\r\n",
+      "T00 ERR ...   T =   82 Omega = +18.191148135731 eV  lamdba = +68.17 nm  = +25.1044  = -6.9133\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+11   : 50.5%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   83 Omega = +18.198838472261 eV  lamdba = +68.14 nm  = +24.4910  = -6.2922\r\n",
@@ -2667,7 +2648,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   86 Omega = +18.445772781100 eV  lamdba = +67.22 nm  = +25.0497  = -6.6039\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   87 Omega = +18.562555148603 eV  lamdba = +66.80 nm  = +26.6807  = -8.1182\r\n",
+      "T00 ERR ...   T =   87 Omega = +18.562555148602 eV  lamdba = +66.80 nm  = +26.6807  = -8.1182\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   88 Omega = +18.575007133568 eV  lamdba = +66.76 nm  = +24.8250  = -6.2500\r\n",
       "T00 ERR ...    \r\n",
@@ -2676,21 +2657,21 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   90 Omega = +18.988244029255 eV  lamdba = +65.30 nm  = +25.0036  = -6.0154\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   91 Omega = +19.006409130893 eV  lamdba = +65.24 nm  = +25.1025  = -6.0961\r\n",
+      "T00 ERR ...   T =   91 Omega = +19.006409130892 eV  lamdba = +65.24 nm  = +25.1025  = -6.0961\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   92 Omega = +19.012109497130 eV  lamdba = +65.22 nm  = +25.7439  = -6.7318\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   93 Omega = +19.214954330979 eV  lamdba = +64.53 nm  = +25.8376  = -6.6226\r\n",
+      "T00 ERR ...   T =   93 Omega = +19.214954330978 eV  lamdba = +64.53 nm  = +25.8376  = -6.6226\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+9    : 71.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   94 Omega = +19.358225650150 eV  lamdba = +64.06 nm  = +25.4621  = -6.1038\r\n",
+      "T00 ERR ...   T =   94 Omega = +19.358225650151 eV  lamdba = +64.06 nm  = +25.4621  = -6.1038\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+5    : 60.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   95 Omega = +19.516935149282 eV  lamdba = +63.53 nm  = +26.2338  = -6.7169\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   96 Omega = +19.559910452612 eV  lamdba = +63.39 nm  = +26.2950  = -6.7351\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   97 Omega = +19.772263980150 eV  lamdba = +62.71 nm  = +25.6089  = -5.8366\r\n",
+      "T00 ERR ...   T =   97 Omega = +19.772263980151 eV  lamdba = +62.71 nm  = +25.6089  = -5.8366\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   98 Omega = +19.848681272948 eV  lamdba = +62.47 nm  = +26.8918  = -7.0431\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+14   : 57.1%\r\n",
@@ -2698,15 +2679,15 @@
       "T00 ERR ...   T =   99 Omega = +19.860797635325 eV  lamdba = +62.43 nm  = +26.1548  = -6.2940\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+12   : 95.9%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =  100 Omega = +20.010629463153 eV  lamdba = +61.97 nm  = +26.9445  = -6.9339\r\n",
+      "T00 ERR ...   T =  100 Omega = +20.010629463152 eV  lamdba = +61.97 nm  = +26.9445  = -6.9339\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+13   : 87.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-8-16 5:18:8 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:18:8 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2024-8-16 5:18:8 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-16 5:18:8 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-16 5:18:8 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2024-8-16 5:18:8 iter\tSearch Space\tNorm"
+      "T00 ERR ... 2024-8-23 5:33:5 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:33:5 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2024-8-23 5:33:5 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-23 5:33:5 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-23 5:33:5 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2024-8-23 5:33:5 iter\tSearch Space\tNorm"
      ]
     },
     {
@@ -2714,7 +2695,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:9    0          200 \t 2.30e-01 \t  0.00% converged"
+      "T00 ERR ... 2024-8-23 5:33:5    0          200 \t 2.30e-01 \t  0.00% converged"
      ]
     },
     {
@@ -2722,7 +2703,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:9    1          310 \t 1.39e-02 \t  0.00% converged"
+      "T00 ERR ... 2024-8-23 5:33:6    1          310 \t 1.39e-02 \t  0.00% converged"
      ]
     },
     {
@@ -2730,7 +2711,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:10    2          420 \t 8.64e-04 \t 48.00% converged"
+      "T00 ERR ... 2024-8-23 5:33:7    2          420 \t 8.64e-04 \t 48.00% converged"
      ]
     },
     {
@@ -2738,12 +2719,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:12    3          478 \t 6.21e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:18:12 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-16 5:18:12-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:18:12- Davidson ran for 3.360098509secs.\r\n",
-      "T00 ERR ... 2024-8-16 5:18:12-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:18:12 Solved BSE for singlets "
+      "T00 ERR ... 2024-8-23 5:33:8    3          478 \t 6.21e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:33:8 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-23 5:33:8-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:33:8- Davidson ran for 3.370443883secs.\r\n",
+      "T00 ERR ... 2024-8-23 5:33:8-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:33:8 Solved BSE for singlets "
      ]
     },
     {
@@ -2765,27 +2746,27 @@
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 96.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +7.681559754154 eV  lamdba = +161.43 nm  = +14.0648  = +0.3745  = -6.7578\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0000 dy = -0.0013 dz = -0.0007 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0000 dy = +0.0013 dz = +0.0007 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 98.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +8.275900856601 eV  lamdba = +149.83 nm  = +14.6129  = +0.5051  = -6.8420\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1058 dy = -0.1054 dz = +0.1973 |d|^2 = +0.0612 f = +0.0124\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1058 dy = +0.1054 dz = -0.1973 |d|^2 = +0.0612 f = +0.0124\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 95.8%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +8.358955903604 eV  lamdba = +148.34 nm  = +14.5446  = +1.0457  = -7.2313\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0896 dy = +0.2483 dz = -0.4566 |d|^2 = +1.4574 f = +0.2985\r\n",
+      "T00 ERR ...   S =    6 Omega = +8.358955903602 eV  lamdba = +148.34 nm  = +14.5446  = +1.0457  = -7.2313\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +1.0896 dy = -0.2483 dz = +0.4566 |d|^2 = +1.4574 f = +0.2985\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 79.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    7 Omega = +8.565727381822 eV  lamdba = +144.76 nm  = +14.5648  = +0.8880  = -6.8871\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0017 dy = +0.6182 dz = +0.3308 |d|^2 = +0.4916 f = +0.1032\r\n",
+      "T00 ERR ...   S =    7 Omega = +8.565727381820 eV  lamdba = +144.76 nm  = +14.5648  = +0.8880  = -6.8871\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0017 dy = -0.6182 dz = -0.3308 |d|^2 = +0.4916 f = +0.1032\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+2    : 93.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +8.847610149338 eV  lamdba = +140.15 nm  = +14.6677  = +0.2891  = -6.1092\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0001 dy = +0.0002 dz = -0.0000 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+3    : 88.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    9 Omega = +9.080373076563 eV  lamdba = +136.56 nm  = +15.3334  = +0.1936  = -6.4467\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0004 dy = +0.0001 dz = +0.0002 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...   S =    9 Omega = +9.080373076564 eV  lamdba = +136.56 nm  = +15.3334  = +0.1936  = -6.4467\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0004 dy = -0.0001 dz = -0.0002 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+4    : 86.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +9.305117626673 eV  lamdba = +133.26 nm  = +14.8998  = +0.1243  = -5.7190\r\n",
@@ -2808,89 +2789,89 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4254 dy = -0.0968 dz = +0.1777 |d|^2 = +0.2219 f = +0.0551\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+0    : 88.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   15 Omega = +10.345171461641 eV  lamdba = +119.86 nm  = +16.9298  = +0.3284  = -6.9130\r\n",
+      "T00 ERR ...   S =   15 Omega = +10.345171461640 eV  lamdba = +119.86 nm  = +16.9298  = +0.3284  = -6.9130\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0015 dy = -0.0006 dz = -0.0010 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+0    : 75.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   16 Omega = +10.380202448275 eV  lamdba = +119.46 nm  = +16.0851  = +0.3185  = -6.0234\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0079 dy = -0.0072 dz = +0.0134 |d|^2 = +0.0003 f = +0.0001\r\n",
+      "T00 ERR ...   S =   16 Omega = +10.380202448276 eV  lamdba = +119.46 nm  = +16.0851  = +0.3185  = -6.0234\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0079 dy = +0.0072 dz = -0.0134 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+5    : 91.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   17 Omega = +10.532185529373 eV  lamdba = +117.73 nm  = +16.6662  = +0.1361  = -6.2701\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0024 dy = -0.0018 dz = -0.0023 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...   S =   17 Omega = +10.532185529372 eV  lamdba = +117.73 nm  = +16.6662  = +0.1361  = -6.2701\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0024 dy = +0.0018 dz = +0.0023 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 69.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   18 Omega = +10.961111829457 eV  lamdba = +113.13 nm  = +16.3750  = +0.0439  = -5.4577\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0002 dy = +0.0024 dz = +0.0013 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0002 dy = -0.0024 dz = -0.0013 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+5    : 96.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   19 Omega = +11.006265568913 eV  lamdba = +112.66 nm  = +17.2087  = +1.1841  = -7.3866\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0036 dy = +0.8918 dz = +0.4769 |d|^2 = +1.0228 f = +0.2758\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0036 dy = -0.8918 dz = -0.4769 |d|^2 = +1.0228 f = +0.2758\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 86.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   20 Omega = +11.155437435171 eV  lamdba = +111.16 nm  = +16.8796  = +0.1941  = -5.9183\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0178 dy = -0.0150 dz = +0.0335 |d|^2 = +0.0017 f = +0.0005\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+6    : 87.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   21 Omega = +11.354888643567 eV  lamdba = +109.20 nm  = +18.0610  = +0.4008  = -7.1069\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0002 dy = -0.0015 dz = -0.0008 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...   S =   21 Omega = +11.354888643566 eV  lamdba = +109.20 nm  = +18.0610  = +0.4008  = -7.1069\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0002 dy = +0.0015 dz = +0.0008 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+2    : 76.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   22 Omega = +11.437094056819 eV  lamdba = +108.42 nm  = +17.2404  = +0.3927  = -6.1960\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0001 dy = +0.0006 dz = +0.0005 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...   S =   22 Omega = +11.437094056818 eV  lamdba = +108.42 nm  = +17.2404  = +0.3927  = -6.1960\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0001 dy = -0.0006 dz = -0.0005 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+7    : 75.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   23 Omega = +11.638173234495 eV  lamdba = +106.55 nm  = +17.8946  = +0.3355  = -6.5919\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0045 dy = +0.0005 dz = -0.0022 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0045 dy = -0.0005 dz = +0.0022 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+1    : 91.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   24 Omega = +11.732444595896 eV  lamdba = +105.69 nm  = +17.2225  = +0.2548  = -5.7449\r\n",
+      "T00 ERR ...   S =   24 Omega = +11.732444595895 eV  lamdba = +105.69 nm  = +17.2225  = +0.2548  = -5.7449\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0081 dy = -0.0068 dz = +0.0127 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+6    : 73.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   25 Omega = +11.734880568887 eV  lamdba = +105.67 nm  = +18.1891  = +0.4068  = -6.8610\r\n",
+      "T00 ERR ...   S =   25 Omega = +11.734880568886 eV  lamdba = +105.67 nm  = +18.1891  = +0.4068  = -6.8610\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0919 dy = -0.0852 dz = +0.1709 |d|^2 = +0.0449 f = +0.0129\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+2    : 74.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   26 Omega = +11.995510740547 eV  lamdba = +103.37 nm  = +17.5211  = +0.2257  = -5.7513\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0826 dy = +0.0710 dz = -0.1572 |d|^2 = +0.0366 f = +0.0107\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0826 dy = -0.0710 dz = +0.1572 |d|^2 = +0.0366 f = +0.0107\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+7    : 86.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   27 Omega = +12.032056653077 eV  lamdba = +103.06 nm  = +18.3251  = +0.8029  = -7.0959\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0071 dy = +0.1867 dz = +0.0851 |d|^2 = +0.0421 f = +0.0124\r\n",
+      "T00 ERR ...   S =   27 Omega = +12.032056653076 eV  lamdba = +103.06 nm  = +18.3251  = +0.8029  = -7.0959\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0071 dy = -0.1867 dz = -0.0851 |d|^2 = +0.0421 f = +0.0124\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+2    : 88.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   28 Omega = +12.050707029810 eV  lamdba = +102.90 nm  = +17.9128  = +0.3947  = -6.2568\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0545 dy = +0.0129 dz = -0.0233 |d|^2 = +0.0037 f = +0.0011\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0545 dy = -0.0129 dz = +0.0233 |d|^2 = +0.0037 f = +0.0011\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 58.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   29 Omega = +12.371078112666 eV  lamdba = +100.23 nm  = +18.1242  = +0.3464  = -6.0996\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.3708 dy = +0.0844 dz = -0.1555 |d|^2 = +0.1688 f = +0.0511\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   30 Omega = +12.410152042693 eV  lamdba = +99.92 nm  = +18.4759  = +0.3072  = -6.3729\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0012 dy = -0.1348 dz = -0.0727 |d|^2 = +0.0235 f = +0.0071\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0012 dy = +0.1348 dz = +0.0727 |d|^2 = +0.0235 f = +0.0071\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+1    : 90.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   31 Omega = +12.529724263560 eV  lamdba = +98.96 nm  = +19.0212  = +0.2823  = -6.7738\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0321 dy = +0.0293 dz = -0.0569 |d|^2 = +0.0051 f = +0.0016\r\n",
+      "T00 ERR ...   S =   31 Omega = +12.529724263559 eV  lamdba = +98.96 nm  = +19.0212  = +0.2823  = -6.7738\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0321 dy = -0.0293 dz = +0.0569 |d|^2 = +0.0051 f = +0.0016\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+2    : 83.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   32 Omega = +13.031157884288 eV  lamdba = +95.16 nm  = +19.0116  = +0.5672  = -6.5476\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8987 dy = +0.2055 dz = -0.3772 |d|^2 = +0.9922 f = +0.3168\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8987 dy = -0.2055 dz = +0.3772 |d|^2 = +0.9922 f = +0.3168\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   33 Omega = +13.196624088842 eV  lamdba = +93.96 nm  = +19.0341  = +0.2796  = -6.1171\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0510 dy = +0.0297 dz = -0.0701 |d|^2 = +0.0084 f = +0.0027\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+3    : 66.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   34 Omega = +13.218258725211 eV  lamdba = +93.81 nm  = +19.1141  = +0.9014  = -6.7973\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8633 dy = +0.1979 dz = -0.3641 |d|^2 = +0.9170 f = +0.2970\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8633 dy = -0.1979 dz = +0.3641 |d|^2 = +0.9170 f = +0.2970\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+1    : 51.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   35 Omega = +13.457047828836 eV  lamdba = +92.15 nm  = +19.4582  = +0.2947  = -6.2959\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0501 dy = +0.0275 dz = -0.0557 |d|^2 = +0.0064 f = +0.0021\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0501 dy = -0.0275 dz = +0.0557 |d|^2 = +0.0064 f = +0.0021\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+4    : 52.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   36 Omega = +13.490151810182 eV  lamdba = +91.92 nm  = +19.6582  = +0.3693  = -6.5374\r\n",
+      "T00 ERR ...   S =   36 Omega = +13.490151810183 eV  lamdba = +91.92 nm  = +19.6582  = +0.3693  = -6.5374\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0000 dy = -0.0001 dz = -0.0003 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+8    : 98.1%\r\n",
       "T00 ERR ... \r\n",
@@ -2899,7 +2880,7 @@
       "T00 ERR ...            HOMO-2   -> LUMO+5    : 50.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   38 Omega = +13.587222121226 eV  lamdba = +91.26 nm  = +19.2775  = +0.7051  = -6.3954\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9283 dy = +0.2115 dz = -0.3895 |d|^2 = +1.0582 f = +0.3522\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9283 dy = -0.2115 dz = +0.3895 |d|^2 = +1.0582 f = +0.3522\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+3    : 90.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   39 Omega = +13.696396050091 eV  lamdba = +90.53 nm  = +19.8132  = +0.4023  = -6.5191\r\n",
@@ -2910,14 +2891,14 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0019 dy = +0.1569 dz = +0.0832 |d|^2 = +0.0316 f = +0.0107\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   41 Omega = +13.838303499686 eV  lamdba = +89.61 nm  = +19.8423  = +0.2382  = -6.2422\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0081 dy = +0.0045 dz = +0.0224 |d|^2 = +0.0006 f = +0.0002\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0081 dy = -0.0045 dz = -0.0224 |d|^2 = +0.0006 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+8    : 84.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   42 Omega = +14.107197557261 eV  lamdba = +87.90 nm  = +20.0059  = +0.5217  = -6.4204\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9796 dy = +0.2243 dz = -0.4116 |d|^2 = +1.1793 f = +0.4076\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9796 dy = -0.2243 dz = +0.4116 |d|^2 = +1.1793 f = +0.4076\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+4    : 88.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   43 Omega = +14.229723389708 eV  lamdba = +87.14 nm  = +20.1729  = +0.7097  = -6.6528\r\n",
+      "T00 ERR ...   S =   43 Omega = +14.229723389709 eV  lamdba = +87.14 nm  = +20.1729  = +0.7097  = -6.6528\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0036 dy = +0.9747 dz = +0.5200 |d|^2 = +1.2205 f = +0.4255\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+4    : 81.0%\r\n",
       "T00 ERR ... \r\n",
@@ -2925,16 +2906,16 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0058 dy = +1.3423 dz = +0.7193 |d|^2 = +2.3193 f = +0.8183\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+3    : 68.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   45 Omega = +14.597323063059 eV  lamdba = +84.95 nm  = +19.8760  = +0.2609  = -5.5396\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0022 dy = -0.3782 dz = -0.2029 |d|^2 = +0.1842 f = +0.0659\r\n",
+      "T00 ERR ...   S =   45 Omega = +14.597323063058 eV  lamdba = +84.95 nm  = +19.8760  = +0.2609  = -5.5396\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0022 dy = +0.3782 dz = +0.2029 |d|^2 = +0.1842 f = +0.0659\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+6    : 76.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   46 Omega = +14.644745879643 eV  lamdba = +84.67 nm  = +20.8299  = +0.3044  = -6.4895\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0010 dy = +0.0008 dz = -0.0000 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0010 dy = -0.0008 dz = +0.0000 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+0    : 91.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   47 Omega = +14.764532294447 eV  lamdba = +83.99 nm  = +20.7550  = +0.5193  = -6.5098\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0063 dy = -0.5688 dz = -0.3068 |d|^2 = +0.4177 f = +0.1511\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0063 dy = +0.5688 dz = +0.3068 |d|^2 = +0.4177 f = +0.1511\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+4    : 64.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   48 Omega = +14.775361319290 eV  lamdba = +83.92 nm  = +20.1449  = +0.3160  = -5.6856\r\n",
@@ -2945,15 +2926,15 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0198 dy = -0.0152 dz = +0.0035 |d|^2 = +0.0006 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+5    : 90.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   50 Omega = +14.931630723563 eV  lamdba = +83.05 nm  = +21.0548  = +0.4280  = -6.5512\r\n",
+      "T00 ERR ...   S =   50 Omega = +14.931630723562 eV  lamdba = +83.05 nm  = +21.0548  = +0.4280  = -6.5512\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1656 dy = +0.1646 dz = -0.3069 |d|^2 = +0.1487 f = +0.0544\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+0    : 65.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   51 Omega = +15.192869086358 eV  lamdba = +81.62 nm  = +20.7684  = +0.4073  = -5.9828\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0014 dy = -0.3054 dz = -0.1640 |d|^2 = +0.1202 f = +0.0447\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0014 dy = +0.3054 dz = +0.1640 |d|^2 = +0.1202 f = +0.0447\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+5    : 83.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   52 Omega = +15.241705283514 eV  lamdba = +81.36 nm  = +20.8551  = +0.4309  = -6.0443\r\n",
+      "T00 ERR ...   S =   52 Omega = +15.241705283515 eV  lamdba = +81.36 nm  = +20.8551  = +0.4309  = -6.0443\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4825 dy = +0.1098 dz = -0.2025 |d|^2 = +0.2859 f = +0.1067\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+5    : 94.7%\r\n",
       "T00 ERR ... \r\n",
@@ -2961,28 +2942,28 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1454 dy = -0.1438 dz = +0.2680 |d|^2 = +0.1137 f = +0.0428\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+9    : 71.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   54 Omega = +15.389211815204 eV  lamdba = +80.58 nm  = +21.6996  = +0.2628  = -6.5732\r\n",
+      "T00 ERR ...   S =   54 Omega = +15.389211815203 eV  lamdba = +80.58 nm  = +21.6996  = +0.2628  = -6.5732\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0001 dy = -0.0174 dz = -0.0089 |d|^2 = +0.0004 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+2    : 80.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   55 Omega = +15.489270308202 eV  lamdba = +80.06 nm  = +21.4245  = +0.8508  = -6.7859\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0049 dy = -1.2911 dz = -0.6897 |d|^2 = +2.1426 f = +0.8131\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0049 dy = +1.2911 dz = +0.6897 |d|^2 = +2.1426 f = +0.8131\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+6    : 81.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   56 Omega = +15.635680589537 eV  lamdba = +79.31 nm  = +21.3143  = +0.1649  = -5.8436\r\n",
+      "T00 ERR ...   S =   56 Omega = +15.635680589536 eV  lamdba = +79.31 nm  = +21.3143  = +0.1649  = -5.8436\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0108 dy = +0.0152 dz = +0.0143 |d|^2 = +0.0006 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+6    : 53.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   57 Omega = +15.767401978126 eV  lamdba = +78.64 nm  = +21.5448  = +0.4577  = -6.2352\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0245 dy = -0.0005 dz = -0.0136 |d|^2 = +0.0008 f = +0.0003\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0245 dy = +0.0005 dz = +0.0136 |d|^2 = +0.0008 f = +0.0003\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+9    : 61.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   58 Omega = +15.834088721770 eV  lamdba = +78.31 nm  = +21.5459  = +0.6456  = -6.3574\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5748 dy = +0.1298 dz = -0.2398 |d|^2 = +0.4047 f = +0.1570\r\n",
+      "T00 ERR ...   S =   58 Omega = +15.834088721771 eV  lamdba = +78.31 nm  = +21.5459  = +0.6456  = -6.3574\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5748 dy = -0.1298 dz = +0.2398 |d|^2 = +0.4047 f = +0.1570\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+6    : 70.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   59 Omega = +15.979461296499 eV  lamdba = +77.60 nm  = +21.3088  = +0.2473  = -5.5766\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1045 dy = -0.0888 dz = +0.2123 |d|^2 = +0.0639 f = +0.0250\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1045 dy = +0.0888 dz = -0.2123 |d|^2 = +0.0639 f = +0.0250\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+7    : 90.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   60 Omega = +16.182863123890 eV  lamdba = +76.62 nm  = +22.0596  = +0.7986  = -6.6753\r\n",
@@ -3001,31 +2982,31 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0045 dy = +0.7977 dz = +0.4232 |d|^2 = +0.8154 f = +0.3252\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+7    : 58.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   64 Omega = +16.682082184781 eV  lamdba = +74.33 nm  = +22.9054  = +0.4007  = -6.6240\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0006 dy = -0.0002 dz = -0.0007 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...   S =   64 Omega = +16.682082184780 eV  lamdba = +74.33 nm  = +22.9054  = +0.4007  = -6.6240\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0006 dy = +0.0002 dz = +0.0007 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+2    : 96.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   65 Omega = +16.792823453934 eV  lamdba = +73.84 nm  = +22.2099  = +0.2556  = -5.6726\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.7393 dy = +0.1693 dz = -0.3095 |d|^2 = +0.6710 f = +0.2761\r\n",
+      "T00 ERR ...   S =   65 Omega = +16.792823453933 eV  lamdba = +73.84 nm  = +22.2099  = +0.2556  = -5.6726\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.7393 dy = -0.1693 dz = +0.3095 |d|^2 = +0.6710 f = +0.2761\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+6    : 80.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   66 Omega = +16.955386049351 eV  lamdba = +73.13 nm  = +22.6553  = +0.3785  = -6.0784\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0016 dy = -0.0297 dz = -0.0164 |d|^2 = +0.0012 f = +0.0005\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0016 dy = +0.0297 dz = +0.0164 |d|^2 = +0.0012 f = +0.0005\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+7    : 64.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   67 Omega = +16.973898716272 eV  lamdba = +73.05 nm  = +22.7832  = +0.5101  = -6.3193\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6473 dy = +0.1472 dz = -0.2702 |d|^2 = +0.5137 f = +0.2136\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6473 dy = -0.1472 dz = +0.2702 |d|^2 = +0.5137 f = +0.2136\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+8    : 59.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   68 Omega = +17.207005664713 eV  lamdba = +72.06 nm  = +23.0521  = +0.4690  = -6.3142\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0013 dy = +0.0582 dz = +0.0332 |d|^2 = +0.0045 f = +0.0019\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0013 dy = -0.0582 dz = -0.0332 |d|^2 = +0.0045 f = +0.0019\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+1    : 76.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   69 Omega = +17.284934242965 eV  lamdba = +71.74 nm  = +23.2221  = +0.9927  = -6.9299\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1774 dy = -0.1777 dz = +0.3373 |d|^2 = +0.1768 f = +0.0749\r\n",
+      "T00 ERR ...   S =   69 Omega = +17.284934242964 eV  lamdba = +71.74 nm  = +23.2221  = +0.9927  = -6.9299\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1774 dy = +0.1777 dz = -0.3373 |d|^2 = +0.1768 f = +0.0749\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+2    : 72.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   70 Omega = +17.334356736328 eV  lamdba = +71.53 nm  = +23.6184  = +0.2016  = -6.4856\r\n",
+      "T00 ERR ...   S =   70 Omega = +17.334356736327 eV  lamdba = +71.53 nm  = +23.6184  = +0.2016  = -6.4856\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0003 dy = -0.0004 dz = +0.0006 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+10   : 97.2%\r\n",
       "T00 ERR ... \r\n",
@@ -3033,55 +3014,55 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4693 dy = +0.1070 dz = -0.1962 |d|^2 = +0.2702 f = +0.1155\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+3    : 76.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   72 Omega = +17.506559564602 eV  lamdba = +70.83 nm  = +23.4276  = +0.5777  = -6.4987\r\n",
+      "T00 ERR ...   S =   72 Omega = +17.506559564603 eV  lamdba = +70.83 nm  = +23.4276  = +0.5777  = -6.4987\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6554 dy = -0.1498 dz = +0.2747 |d|^2 = +0.5274 f = +0.2262\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   73 Omega = +17.658448328797 eV  lamdba = +70.22 nm  = +23.9655  = +0.4733  = -6.7804\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0208 dy = +0.0073 dz = -0.0351 |d|^2 = +0.0017 f = +0.0007\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0208 dy = -0.0073 dz = +0.0351 |d|^2 = +0.0017 f = +0.0007\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+8    : 67.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   74 Omega = +17.832222921436 eV  lamdba = +69.54 nm  = +23.8664  = +1.1237  = -7.1579\r\n",
+      "T00 ERR ...   S =   74 Omega = +17.832222921435 eV  lamdba = +69.54 nm  = +23.8664  = +1.1237  = -7.1579\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4499 dy = -0.4506 dz = +0.8353 |d|^2 = +1.1032 f = +0.4820\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+10   : 64.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   75 Omega = +18.021387353090 eV  lamdba = +68.81 nm  = +23.8688  = +1.1177  = -6.9651\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0245 dy = +0.2335 dz = -0.4279 |d|^2 = +1.2872 f = +0.5683\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +1.0245 dy = -0.2335 dz = +0.4279 |d|^2 = +1.2872 f = +0.5683\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   76 Omega = +18.126425189454 eV  lamdba = +68.41 nm  = +24.4263  = +0.5427  = -6.8426\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0043 dy = -0.6951 dz = -0.3712 |d|^2 = +0.6209 f = +0.2758\r\n",
+      "T00 ERR ...   S =   76 Omega = +18.126425189455 eV  lamdba = +68.41 nm  = +24.4263  = +0.5427  = -6.8426\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0043 dy = +0.6951 dz = +0.3712 |d|^2 = +0.6209 f = +0.2758\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+8    : 74.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   77 Omega = +18.280564384458 eV  lamdba = +67.83 nm  = +24.1717  = +0.5311  = -6.4223\r\n",
+      "T00 ERR ...   S =   77 Omega = +18.280564384459 eV  lamdba = +67.83 nm  = +24.1717  = +0.5311  = -6.4223\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1432 dy = -0.0751 dz = +0.1472 |d|^2 = +0.0478 f = +0.0214\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   78 Omega = +18.283982068774 eV  lamdba = +67.82 nm  = +24.4067  = +0.2314  = -6.3541\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1858 dy = +0.1062 dz = -0.2215 |d|^2 = +0.0949 f = +0.0425\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1858 dy = -0.1062 dz = +0.2215 |d|^2 = +0.0949 f = +0.0425\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+11   : 73.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   79 Omega = +18.470647917508 eV  lamdba = +67.13 nm  = +24.1644  = +0.7621  = -6.4558\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1408 dy = -0.0312 dz = +0.0596 |d|^2 = +0.0243 f = +0.0110\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1408 dy = +0.0312 dz = -0.0596 |d|^2 = +0.0243 f = +0.0110\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+3    : 66.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   80 Omega = +18.501034292140 eV  lamdba = +67.02 nm  = +24.0064  = +0.3439  = -5.8493\r\n",
+      "T00 ERR ...   S =   80 Omega = +18.501034292141 eV  lamdba = +67.02 nm  = +24.0064  = +0.3439  = -5.8493\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0023 dy = -0.0564 dz = -0.0289 |d|^2 = +0.0040 f = +0.0018\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+3    : 76.8%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   81 Omega = +18.554177290450 eV  lamdba = +66.83 nm  = +24.8994  = +0.2396  = -6.5848\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0004 dy = -0.0007 dz = +0.0015 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...   S =   81 Omega = +18.554177290449 eV  lamdba = +66.83 nm  = +24.8994  = +0.2396  = -6.5848\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0004 dy = +0.0007 dz = -0.0015 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+11   : 95.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   82 Omega = +18.557197978773 eV  lamdba = +66.82 nm  = +24.3735  = +0.2901  = -6.1064\r\n",
+      "T00 ERR ...   S =   82 Omega = +18.557197978772 eV  lamdba = +66.82 nm  = +24.3735  = +0.2901  = -6.1064\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0010 dy = -0.0364 dz = -0.0211 |d|^2 = +0.0018 f = +0.0008\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+9    : 75.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   83 Omega = +18.916704390860 eV  lamdba = +65.55 nm  = +24.8663  = +0.3752  = -6.3247\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0010 dy = +0.4154 dz = +0.2217 |d|^2 = +0.2217 f = +0.1028\r\n",
+      "T00 ERR ...   S =   83 Omega = +18.916704390861 eV  lamdba = +65.55 nm  = +24.8663  = +0.3752  = -6.3247\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0010 dy = -0.4154 dz = -0.2217 |d|^2 = +0.2217 f = +0.1028\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   84 Omega = +18.980757746027 eV  lamdba = +65.33 nm  = +24.7639  = +0.5804  = -6.3635\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5734 dy = +0.1297 dz = -0.2407 |d|^2 = +0.4035 f = +0.1877\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5734 dy = -0.1297 dz = +0.2407 |d|^2 = +0.4035 f = +0.1877\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+4    : 81.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   85 Omega = +19.036341604843 eV  lamdba = +65.14 nm  = +24.5137  = +0.2324  = -5.7097\r\n",
+      "T00 ERR ...   S =   85 Omega = +19.036341604844 eV  lamdba = +65.14 nm  = +24.5137  = +0.2324  = -5.7097\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0018 dy = -0.4329 dz = -0.2321 |d|^2 = +0.2413 f = +0.1125\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+5    : 68.3%\r\n",
       "T00 ERR ... \r\n",
@@ -3089,22 +3070,22 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0459 dy = -0.0446 dz = +0.0845 |d|^2 = +0.0112 f = +0.0053\r\n",
       "T00 ERR ...            HOMO-11  -> LUMO+0    : 97.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   87 Omega = +19.375432848466 eV  lamdba = +64.00 nm  = +24.9603  = +0.5194  = -6.1043\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0009 dy = +0.2406 dz = +0.1288 |d|^2 = +0.0745 f = +0.0354\r\n",
+      "T00 ERR ...   S =   87 Omega = +19.375432848467 eV  lamdba = +64.00 nm  = +24.9603  = +0.5194  = -6.1043\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0009 dy = -0.2406 dz = -0.1288 |d|^2 = +0.0745 f = +0.0354\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   88 Omega = +19.387411690275 eV  lamdba = +63.96 nm  = +25.4776  = +1.0199  = -7.1101\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0008 dy = -0.0020 dz = -0.0015 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...   S =   88 Omega = +19.387411690276 eV  lamdba = +63.96 nm  = +25.4776  = +1.0199  = -7.1101\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0008 dy = +0.0020 dz = +0.0015 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-10  -> LUMO+0    : 94.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   89 Omega = +19.429249581683 eV  lamdba = +63.82 nm  = +25.0586  = +0.5572  = -6.1865\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0018 dy = -0.5711 dz = -0.3054 |d|^2 = +0.4194 f = +0.1996\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+6    : 72.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   90 Omega = +19.600799803956 eV  lamdba = +63.26 nm  = +25.6622  = +0.2669  = -6.3282\r\n",
+      "T00 ERR ...   S =   90 Omega = +19.600799803955 eV  lamdba = +63.26 nm  = +25.6622  = +0.2669  = -6.3282\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0111 dy = -0.0007 dz = -0.0061 |d|^2 = +0.0002 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+9    : 88.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   91 Omega = +19.738325317149 eV  lamdba = +62.82 nm  = +25.5643  = +0.5672  = -6.3932\r\n",
+      "T00 ERR ...   S =   91 Omega = +19.738325317148 eV  lamdba = +62.82 nm  = +25.5643  = +0.5672  = -6.3932\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4868 dy = -0.1108 dz = +0.2045 |d|^2 = +0.2911 f = +0.1408\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+7    : 53.0%\r\n",
       "T00 ERR ... \r\n",
@@ -3112,41 +3093,41 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0016 dy = +0.0203 dz = +0.0099 |d|^2 = +0.0005 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+12   : 56.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   93 Omega = +19.983406443167 eV  lamdba = +62.05 nm  = +25.5231  = +0.2049  = -5.7447\r\n",
+      "T00 ERR ...   S =   93 Omega = +19.983406443168 eV  lamdba = +62.05 nm  = +25.5231  = +0.2049  = -5.7447\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1086 dy = +0.0238 dz = -0.0461 |d|^2 = +0.0145 f = +0.0071\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+5    : 59.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   94 Omega = +20.079008421051 eV  lamdba = +61.76 nm  = +25.9249  = +0.3583  = -6.2042\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0073 dy = +0.3723 dz = +0.2028 |d|^2 = +0.1798 f = +0.0885\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0073 dy = -0.3723 dz = -0.2028 |d|^2 = +0.1798 f = +0.0885\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   95 Omega = +20.083646573410 eV  lamdba = +61.74 nm  = +26.4328  = +0.4891  = -6.8382\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.3755 dy = -0.0915 dz = +0.1542 |d|^2 = +0.1732 f = +0.0852\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.3755 dy = +0.0915 dz = -0.1542 |d|^2 = +0.1732 f = +0.0852\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+10   : 70.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   96 Omega = +20.202989692084 eV  lamdba = +61.38 nm  = +26.1553  = +0.5266  = -6.4789\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0391 dy = -0.0095 dz = +0.0164 |d|^2 = +0.0019 f = +0.0009\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0391 dy = +0.0095 dz = -0.0164 |d|^2 = +0.0019 f = +0.0009\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   97 Omega = +20.419705422126 eV  lamdba = +60.73 nm  = +26.7498  = +0.3174  = -6.6475\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1117 dy = +0.1102 dz = -0.2056 |d|^2 = +0.0669 f = +0.0335\r\n",
+      "T00 ERR ...   S =   97 Omega = +20.419705422125 eV  lamdba = +60.73 nm  = +26.7498  = +0.3174  = -6.6475\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1117 dy = -0.1102 dz = +0.2056 |d|^2 = +0.0669 f = +0.0335\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+13   : 95.8%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   98 Omega = +20.509800195900 eV  lamdba = +60.46 nm  = +26.0093  = +0.6194  = -6.1189\r\n",
+      "T00 ERR ...   S =   98 Omega = +20.509800195899 eV  lamdba = +60.46 nm  = +26.0093  = +0.6194  = -6.1189\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0025 dy = -0.6932 dz = -0.3714 |d|^2 = +0.6185 f = +0.3108\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   99 Omega = +20.515415611503 eV  lamdba = +60.44 nm  = +26.4548  = +0.1619  = -6.1013\r\n",
+      "T00 ERR ...   S =   99 Omega = +20.515415611502 eV  lamdba = +60.44 nm  = +26.4548  = +0.1619  = -6.1013\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0009 dy = -0.0209 dz = -0.0117 |d|^2 = +0.0006 f = +0.0003\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+13   : 82.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =  100 Omega = +20.593706385431 eV  lamdba = +60.21 nm  = +26.6946  = +0.6498  = -6.7507\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1239 dy = +0.0289 dz = -0.0513 |d|^2 = +0.0188 f = +0.0095\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1239 dy = -0.0289 dz = +0.0513 |d|^2 = +0.0188 f = +0.0095\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+12   : 69.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:18:12 BSE calculation took 6.776026722 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:18:12 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-8-23 5:33:8 BSE calculation took 6.743015867 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:33:8 GWBSE calculation finished \r\n",
       "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n",
       "T00 ERR ... No State found by tracker using last state: s1\r\n",
-      "T00 ERR ... 2024-8-16 5:18:12 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:18:12 Writing checkpoint to checkpoint_iter_1.hdf5"
+      "T00 ERR ... 2024-8-23 5:33:8 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:33:8 Writing checkpoint to checkpoint_iter_1.hdf5"
      ]
     },
     {
@@ -3171,14 +3152,14 @@
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n",
       "T00 ERR ... Id: 1 type: staticregion size: 328 charge[e]= -7.26640969617e-14\r\n",
-      "T00 ERR ... 2024-8-16 5:18:12 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n",
-      "T00 ERR ... 2024-8-16 5:18:12 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-8-16 5:18:12 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-8-16 5:18:12 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-16 5:18:12 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:33:8 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n",
+      "T00 ERR ... 2024-8-23 5:33:8 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-8-23 5:33:8 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-8-23 5:33:8 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-23 5:33:8 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-16 5:18:12 Using 4 threads\r\n",
-      "T00 ERR ... 2024-8-16 5:18:12 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-23 5:33:8 Using 4 threads\r\n",
+      "T00 ERR ... 2024-8-23 5:33:8 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +7.2498 +5.9987 +6.9816\r\n",
       "T00 ERR ...   C   +8.3941 +5.2905 +7.2231\r\n",
@@ -3189,12 +3170,12 @@
       "T00 ERR ...   H   +8.6517 +4.3152 +6.8421\r\n",
       "T00 ERR ...   H   +8.6666 +8.2851 +8.9679\r\n",
       "T00 ERR ...   H   +6.4528 +7.9674 +7.5999\r\n",
-      "T00 ERR ... 2024-8-16 5:18:12 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
-      "T00 ERR ... 2024-8-16 5:18:12 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
-      "T00 ERR ... 2024-8-16 5:18:12 Total number of electrons: 44\r\n",
-      "T00 ERR ... 2024-8-16 5:18:12 Smallest value of AOOverlap matrix is 0.00446806469875\r\n",
-      "T00 ERR ... 2024-8-16 5:18:12 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:18:12 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-23 5:33:8 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
+      "T00 ERR ... 2024-8-23 5:33:8 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
+      "T00 ERR ... 2024-8-23 5:33:8 Total number of electrons: 44\r\n",
+      "T00 ERR ... 2024-8-23 5:33:8 Smallest value of AOOverlap matrix is 0.00446806469875\r\n",
+      "T00 ERR ... 2024-8-23 5:33:8 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:33:8 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -3211,10 +3192,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:12 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-16 5:18:12 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:18:12 Nuclear Repulsion Energy is 206.268375\r\n",
-      "T00 ERR ... 2024-8-16 5:18:12 2952 External sites\r\n",
+      "T00 ERR ... 2024-8-23 5:33:8 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-23 5:33:8 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:33:8 Nuclear Repulsion Energy is 206.268375\r\n",
+      "T00 ERR ... 2024-8-23 5:33:8 2952 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +18.3248 +17.5402 +34.3429   -0.1516   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...   C   +18.6044 +20.1066 +34.4454   -0.2050   +0.0000 +0.0000 +0.0000\r\n",
@@ -3274,9 +3255,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:13 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-16 5:18:13 Nuclei-external site interaction energy 0.0020705494\r\n",
-      "T00 ERR ... 2024-8-16 5:18:13 Using hybrid functional with alpha=0.25"
+      "T00 ERR ... 2024-8-23 5:33:9 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-23 5:33:9 Nuclei-external site interaction energy 0.0020705494\r\n",
+      "T00 ERR ... 2024-8-23 5:33:9 Using hybrid functional with alpha=0.25"
      ]
     },
     {
@@ -3284,7 +3265,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:13 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-8-23 5:33:9 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -3292,8 +3273,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:13 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-16 5:18:13 Calculating atom density for C"
+      "T00 ERR ... 2024-8-23 5:33:9 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-23 5:33:9 Calculating atom density for C"
      ]
     },
     {
@@ -3301,7 +3282,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:14 Calculating atom density for S"
+      "T00 ERR ... 2024-8-23 5:33:11 Calculating atom density for S"
      ]
     },
     {
@@ -3309,7 +3290,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:15 Calculating atom density for H"
+      "T00 ERR ... 2024-8-23 5:33:12 Calculating atom density for H"
      ]
     },
     {
@@ -3317,10 +3298,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:15 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-23 5:33:12 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:18:15 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-23 5:33:12 Iteration 1 of 100"
      ]
     },
     {
@@ -3328,11 +3309,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:16 Total Energy -550.085568308\r\n",
-      "T00 ERR ... 2024-8-16 5:18:16 DIIs error 0.199813686901\r\n",
-      "T00 ERR ... 2024-8-16 5:18:16 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-23 5:33:12 Total Energy -550.085568308\r\n",
+      "T00 ERR ... 2024-8-23 5:33:12 DIIs error 0.199813686901\r\n",
+      "T00 ERR ... 2024-8-23 5:33:12 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:18:16 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-23 5:33:12 Iteration 2 of 100"
      ]
     },
     {
@@ -3340,11 +3321,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:16 Total Energy -550.149966224\r\n",
-      "T00 ERR ... 2024-8-16 5:18:16 DIIs error 0.1259487816\r\n",
-      "T00 ERR ... 2024-8-16 5:18:16 Delta Etot -0.0643979164378\r\n",
+      "T00 ERR ... 2024-8-23 5:33:12 Total Energy -550.149966224\r\n",
+      "T00 ERR ... 2024-8-23 5:33:12 DIIs error 0.1259487816\r\n",
+      "T00 ERR ... 2024-8-23 5:33:12 Delta Etot -0.0643979164363\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:18:16 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-23 5:33:12 Iteration 3 of 100"
      ]
     },
     {
@@ -3352,11 +3333,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:16 Total Energy -550.183102233\r\n",
-      "T00 ERR ... 2024-8-16 5:18:16 DIIs error 0.0830856173014\r\n",
-      "T00 ERR ... 2024-8-16 5:18:16 Delta Etot -0.0331360088489\r\n",
+      "T00 ERR ... 2024-8-23 5:33:12 Total Energy -550.183102233\r\n",
+      "T00 ERR ... 2024-8-23 5:33:12 DIIs error 0.0830856173014\r\n",
+      "T00 ERR ... 2024-8-23 5:33:12 Delta Etot -0.0331360088483\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:18:16 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-23 5:33:12 Iteration 4 of 100"
      ]
     },
     {
@@ -3364,11 +3345,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:16 Total Energy -550.248482102\r\n",
-      "T00 ERR ... 2024-8-16 5:18:16 DIIs error 0.0178593731331\r\n",
-      "T00 ERR ... 2024-8-16 5:18:16 Delta Etot -0.0653798694793\r\n",
+      "T00 ERR ... 2024-8-23 5:33:13 Total Energy -550.248482102\r\n",
+      "T00 ERR ... 2024-8-23 5:33:13 DIIs error 0.0178593731331\r\n",
+      "T00 ERR ... 2024-8-23 5:33:13 Delta Etot -0.06537986948\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:18:16 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-23 5:33:13 Iteration 5 of 100"
      ]
     },
     {
@@ -3376,11 +3357,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:16 Total Energy -550.249359132\r\n",
-      "T00 ERR ... 2024-8-16 5:18:16 DIIs error 0.0151290032434\r\n",
-      "T00 ERR ... 2024-8-16 5:18:16 Delta Etot -0.000877030218021\r\n",
+      "T00 ERR ... 2024-8-23 5:33:13 Total Energy -550.249359132\r\n",
+      "T00 ERR ... 2024-8-23 5:33:13 DIIs error 0.0151290032434\r\n",
+      "T00 ERR ... 2024-8-23 5:33:13 Delta Etot -0.000877030219385\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:18:16 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-23 5:33:13 Iteration 6 of 100"
      ]
     },
     {
@@ -3388,11 +3369,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:16 Total Energy -550.251505345\r\n",
-      "T00 ERR ... 2024-8-16 5:18:16 DIIs error 0.00316902860053\r\n",
-      "T00 ERR ... 2024-8-16 5:18:16 Delta Etot -0.00214621286511\r\n",
+      "T00 ERR ... 2024-8-23 5:33:13 Total Energy -550.251505345\r\n",
+      "T00 ERR ... 2024-8-23 5:33:13 DIIs error 0.00316902860096\r\n",
+      "T00 ERR ... 2024-8-23 5:33:13 Delta Etot -0.0021462128642\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:18:16 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-23 5:33:13 Iteration 7 of 100"
      ]
     },
     {
@@ -3400,11 +3381,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:17 Total Energy -550.251335563\r\n",
-      "T00 ERR ... 2024-8-16 5:18:17 DIIs error 0.00439598524413\r\n",
-      "T00 ERR ... 2024-8-16 5:18:17 Delta Etot 0.000169782599528\r\n",
+      "T00 ERR ... 2024-8-23 5:33:13 Total Energy -550.251335563\r\n",
+      "T00 ERR ... 2024-8-23 5:33:13 DIIs error 0.00439598524437\r\n",
+      "T00 ERR ... 2024-8-23 5:33:13 Delta Etot 0.000169782597368\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:18:17 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-23 5:33:13 Iteration 8 of 100"
      ]
     },
     {
@@ -3412,11 +3393,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:17 Total Energy -550.251637988\r\n",
-      "T00 ERR ... 2024-8-16 5:18:17 DIIs error 0.000892710693982\r\n",
-      "T00 ERR ... 2024-8-16 5:18:17 Delta Etot -0.000302425526456\r\n",
+      "T00 ERR ... 2024-8-23 5:33:13 Total Energy -550.251637988\r\n",
+      "T00 ERR ... 2024-8-23 5:33:13 DIIs error 0.000892710695832\r\n",
+      "T00 ERR ... 2024-8-23 5:33:13 Delta Etot -0.000302425522932\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:18:17 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-23 5:33:13 Iteration 9 of 100"
      ]
     },
     {
@@ -3424,11 +3405,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:17 Total Energy -550.251646292\r\n",
-      "T00 ERR ... 2024-8-16 5:18:17 DIIs error 1.59060069475e-05\r\n",
-      "T00 ERR ... 2024-8-16 5:18:17 Delta Etot -8.30334897728e-06\r\n",
+      "T00 ERR ... 2024-8-23 5:33:13 Total Energy -550.251646292\r\n",
+      "T00 ERR ... 2024-8-23 5:33:13 DIIs error 1.59060069929e-05\r\n",
+      "T00 ERR ... 2024-8-23 5:33:13 Delta Etot -8.30334874991e-06\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:18:17 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-23 5:33:13 Iteration 10 of 100"
      ]
     },
     {
@@ -3436,11 +3417,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:17 Total Energy -550.251646294\r\n",
-      "T00 ERR ... 2024-8-16 5:18:17 DIIs error 9.3290656187e-06\r\n",
-      "T00 ERR ... 2024-8-16 5:18:17 Delta Etot -2.0467041395e-09\r\n",
+      "T00 ERR ... 2024-8-23 5:33:14 Total Energy -550.251646294\r\n",
+      "T00 ERR ... 2024-8-23 5:33:14 DIIs error 9.32906565406e-06\r\n",
+      "T00 ERR ... 2024-8-23 5:33:14 Delta Etot -2.04772732104e-09\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:18:17 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-23 5:33:14 Iteration 11 of 100"
      ]
     },
     {
@@ -3448,11 +3429,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:17 Total Energy -550.251646294\r\n",
-      "T00 ERR ... 2024-8-16 5:18:17 DIIs error 3.1917103738e-06\r\n",
-      "T00 ERR ... 2024-8-16 5:18:17 Delta Etot -7.31574800739e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:33:14 Total Energy -550.251646294\r\n",
+      "T00 ERR ... 2024-8-23 5:33:14 DIIs error 3.19171038107e-06\r\n",
+      "T00 ERR ... 2024-8-23 5:33:14 Delta Etot -7.30665306037e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:18:17 Iteration 12 of 100"
+      "T00 ERR ... 2024-8-23 5:33:14 Iteration 12 of 100"
      ]
     },
     {
@@ -3460,11 +3441,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:17 Total Energy -550.251646295\r\n",
-      "T00 ERR ... 2024-8-16 5:18:17 DIIs error 3.41304248653e-07\r\n",
-      "T00 ERR ... 2024-8-16 5:18:17 Delta Etot -1.22099663713e-10\r\n",
+      "T00 ERR ... 2024-8-23 5:33:14 Total Energy -550.251646295\r\n",
+      "T00 ERR ... 2024-8-23 5:33:14 DIIs error 3.41304247315e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:33:14 Delta Etot -1.23804966279e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:18:17 Iteration 13 of 100"
+      "T00 ERR ... 2024-8-23 5:33:14 Iteration 13 of 100"
      ]
     },
     {
@@ -3472,11 +3453,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:18 Total Energy -550.251646295\r\n",
-      "T00 ERR ... 2024-8-16 5:18:18 DIIs error 2.12495313559e-07\r\n",
-      "T00 ERR ... 2024-8-16 5:18:18 Delta Etot -5.00222085975e-12\r\n",
+      "T00 ERR ... 2024-8-23 5:33:14 Total Energy -550.251646295\r\n",
+      "T00 ERR ... 2024-8-23 5:33:14 DIIs error 2.1249532468e-07\r\n",
+      "T00 ERR ... 2024-8-23 5:33:14 Delta Etot -3.18323145621e-12\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:18:18 Iteration 14 of 100"
+      "T00 ERR ... 2024-8-23 5:33:14 Iteration 14 of 100"
      ]
     },
     {
@@ -3484,13 +3465,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:18 Total Energy -550.251646295\r\n",
-      "T00 ERR ... 2024-8-16 5:18:18 DIIs error 2.27911898134e-08\r\n",
-      "T00 ERR ... 2024-8-16 5:18:18 Delta Etot 6.8212102633e-13\r\n",
-      "T00 ERR ... 2024-8-16 5:18:18 Total Energy has converged to 6.82121026e-13[Ha] after 14 iterations. DIIS error is converged up to 2.27911898e-08\r\n",
-      "T00 ERR ... 2024-8-16 5:18:18 Final Single Point Energy -550.251646295 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:18:18 Final Local Exc contribution -36.714180508 Ha\r\n",
-      "T00 ERR ... 2024-8-16 5:18:18 Final Non Local Ex contribution -11.5452624665 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:33:14 Total Energy -550.251646295\r\n",
+      "T00 ERR ... 2024-8-23 5:33:14 DIIs error 2.27911790095e-08\r\n",
+      "T00 ERR ... 2024-8-23 5:33:14 Delta Etot -9.09494701773e-13\r\n",
+      "T00 ERR ... 2024-8-23 5:33:14 Total Energy has converged to -9.09494702e-13[Ha] after 14 iterations. DIIS error is converged up to 2.2791179e-08\r\n",
+      "T00 ERR ... 2024-8-23 5:33:14 Final Single Point Energy -550.251646295 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:33:14 Final Local Exc contribution -36.714180508 Ha\r\n",
+      "T00 ERR ... 2024-8-23 5:33:14 Final Non Local Ex contribution -11.5452624665 Ha\r\n",
       "T00 ERR ...   Orbital energies: \r\n",
       "T00 ERR ...   index occupation energy(Hartree) \r\n",
       "T00 ERR ...      0      2   -88.9723078261\r\n",
@@ -3550,17 +3531,17 @@
       "T00 ERR ...     54      0   +1.6255836440\r\n",
       "T00 ERR ...     55      0   +1.8651641973\r\n",
       "T00 ERR ...     56      0   +1.9759184857\r\n",
-      "T00 ERR ... 2024-8-16 5:18:18 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-8-23 5:33:14 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=-0.244286847414\r\n",
       "\t\t dy=0.0461309778124\r\n",
       "\t\t dz=-0.127185037772\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-8-16 5:18:18 DFT calculation took 6.027189612 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:18:18 RPA level range [0:56]\r\n",
-      "T00 ERR ... 2024-8-16 5:18:18 GW  level range [0:56]\r\n",
-      "T00 ERR ... 2024-8-16 5:18:18 BSE level range occ[0:21]  virt[22:56]\r\n",
+      "T00 ERR ... 2024-8-23 5:33:14 DFT calculation took 6.047151942 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:33:14 RPA level range [0:56]\r\n",
+      "T00 ERR ... 2024-8-23 5:33:14 GW  level range [0:56]\r\n",
+      "T00 ERR ... 2024-8-23 5:33:14 BSE level range occ[0:21]  virt[22:56]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-8-16 5:18:18 BSE Hamiltonian has size 1540x1540\r\n",
+      "T00 ERR ... 2024-8-23 5:33:14 BSE Hamiltonian has size 1540x1540\r\n",
       "T00 ERR ...  BSE without Hqp offdiagonal elements\r\n",
       "T00 ERR ...  Running GW as: G0W0\r\n",
       "T00 ERR ...  qp_sc_limit [Hartree]: 1e-05\r\n",
@@ -3575,9 +3556,9 @@
       "T00 ERR ...  QP solver: grid\r\n",
       "T00 ERR ...  QP grid steps: 1001\r\n",
       "T00 ERR ...  QP grid spacing: 0.001\r\n",
-      "T00 ERR ... 2024-8-16 5:18:18 Using 4 threads\r\n",
-      "T00 ERR ... 2024-8-16 5:18:18 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-8-16 5:18:18 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-8-23 5:33:14 Using 4 threads\r\n",
+      "T00 ERR ... 2024-8-23 5:33:14 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-23 5:33:14 Molecule Coordinates [A] \r\n",
       "T00 ERR ...     0    C   7.2498 5.9987 6.9816\r\n",
       "T00 ERR ...     1    C   8.3941 5.2905 7.2231\r\n",
       "T00 ERR ...     2    S   9.4238 6.1259 8.2255\r\n",
@@ -3587,19 +3568,12 @@
       "T00 ERR ...     6    H   8.6517 4.3152 6.8421\r\n",
       "T00 ERR ...     7    H   8.6666 8.2851 8.9679\r\n",
       "T00 ERR ...     8    H   6.4528 7.9674 7.5999\r\n",
-      "T00 ERR ... 2024-8-16 5:18:18 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-8-16 5:18:18 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-8-16 5:18:18 Filled DFT Basis of size 57\r\n",
-      "T00 ERR ... 2024-8-16 5:18:18 Loaded Auxbasis Set aux-def2-svp"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:18 Filled Auxbasis of size 310\r\n",
-      "T00 ERR ... 2024-8-16 5:18:18 Calculating Mmn_beta (3-center-repulsion x orbitals)  "
+      "T00 ERR ... 2024-8-23 5:33:14 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-8-23 5:33:14 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-8-23 5:33:14 Filled DFT Basis of size 57\r\n",
+      "T00 ERR ... 2024-8-23 5:33:14 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-8-23 5:33:14 Filled Auxbasis of size 310\r\n",
+      "T00 ERR ... 2024-8-23 5:33:14 Calculating Mmn_beta (3-center-repulsion x orbitals)  "
      ]
     },
     {
@@ -3607,7 +3581,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:18 Calculated Mmn_beta (3-center-repulsion x orbitals)  "
+      "T00 ERR ... 2024-8-23 5:33:14 Calculated Mmn_beta (3-center-repulsion x orbitals)  "
      ]
     },
     {
@@ -3615,7 +3589,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:18 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-8-23 5:33:15 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -3623,10 +3597,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:18 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-8-16 5:18:18 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-8-16 5:18:18 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-8-16 5:18:18 Scissor shifting DFT energies by: 0 Hrt"
+      "T00 ERR ... 2024-8-23 5:33:15 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-8-23 5:33:15 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-8-23 5:33:15 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-8-23 5:33:15 Scissor shifting DFT energies by: 0 Hrt"
      ]
     },
     {
@@ -3634,8 +3608,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:19 Not converged PQP states are:0\r\n",
-      "T00 ERR ... 2024-8-16 5:18:19 Increase the grid search interval\r\n",
+      "T00 ERR ... 2024-8-23 5:33:16 Not converged PQP states are:0\r\n",
+      "T00 ERR ... 2024-8-23 5:33:16 Increase the grid search interval\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.166652 Hartree\r\n",
       "T00 ERR ...   Level =    0 DFT = -88.9723 VXC = -4.8359 S-X = -7.2740 S-C = -11.0373 GWA = -102.4478\r\n",
@@ -3702,8 +3676,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:19 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-8-16 5:18:19 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-23 5:33:16 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-8-23 5:33:16 Full quasiparticle Hamiltonian  \r\n",
       "T00 ERR ...   ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...   Level =    0 PQP = -102.447805 DQP = -102.447831 \r\n",
       "T00 ERR ...   Level =    1 PQP = -10.513718 DQP = -10.514032 \r\n",
@@ -3762,8 +3736,8 @@
       "T00 ERR ...   Level =   54 PQP = +1.829840 DQP = +1.835975 \r\n",
       "T00 ERR ...   Level =   55 PQP = +2.146378 DQP = +2.156691 \r\n",
       "T00 ERR ...   Level =   56 PQP = +2.208405 DQP = +2.233251 \r\n",
-      "T00 ERR ... 2024-8-16 5:18:19 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-8-16 5:18:19 GW calculation took 1.176986686 seconds."
+      "T00 ERR ... 2024-8-23 5:33:16 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-23 5:33:16 GW calculation took 1.185746121 seconds."
      ]
     },
     {
@@ -3771,12 +3745,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:19 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:18:19 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2024-8-16 5:18:19 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-16 5:18:19 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-16 5:18:19 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2024-8-16 5:18:19 iter\tSearch Space\tNorm"
+      "T00 ERR ... 2024-8-23 5:33:16 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:33:16 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2024-8-23 5:33:16 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-23 5:33:16 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-23 5:33:16 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2024-8-23 5:33:16 iter\tSearch Space\tNorm"
      ]
     },
     {
@@ -3784,7 +3758,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:19    0          200 \t 7.96e-02 \t  0.00% converged"
+      "T00 ERR ... 2024-8-23 5:33:16    0          200 \t 7.96e-02 \t  0.00% converged"
      ]
     },
     {
@@ -3792,7 +3766,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:20    1          310 \t 1.04e-02 \t  0.00% converged"
+      "T00 ERR ... 2024-8-23 5:33:16    1          310 \t 1.04e-02 \t  0.00% converged"
      ]
     },
     {
@@ -3800,7 +3774,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:21    2          420 \t 6.95e-04 \t 46.00% converged"
+      "T00 ERR ... 2024-8-23 5:33:17    2          420 \t 6.95e-04 \t 46.00% converged"
      ]
     },
     {
@@ -3808,12 +3782,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:23    3          482 \t 5.87e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:18:23 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-16 5:18:23-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:18:23- Davidson ran for 3.493661514secs.\r\n",
-      "T00 ERR ... 2024-8-16 5:18:23-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:18:23 Solved BSE for triplets "
+      "T00 ERR ... 2024-8-23 5:33:19    3          482 \t 5.87e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:33:19 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-23 5:33:19-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:33:19- Davidson ran for 3.057978596secs.\r\n",
+      "T00 ERR ... 2024-8-23 5:33:19-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:33:19 Solved BSE for triplets "
      ]
     },
     {
@@ -3828,19 +3802,19 @@
       "T00 ERR ...   T =    2 Omega = +4.700383803468 eV  lamdba = +263.81 nm  = +12.1069  = -7.4065\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 95.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    3 Omega = +6.160338379655 eV  lamdba = +201.29 nm  = +14.1197  = -7.9594\r\n",
+      "T00 ERR ...   T =    3 Omega = +6.160338379654 eV  lamdba = +201.29 nm  = +14.1197  = -7.9594\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 62.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    4 Omega = +6.724265668359 eV  lamdba = +184.41 nm  = +14.2503  = -7.5260\r\n",
+      "T00 ERR ...   T =    4 Omega = +6.724265668358 eV  lamdba = +184.41 nm  = +14.2503  = -7.5260\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+2    : 69.3%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    5 Omega = +7.131417844208 eV  lamdba = +173.88 nm  = +13.8517  = -6.7203\r\n",
+      "T00 ERR ...   T =    5 Omega = +7.131417844209 eV  lamdba = +173.88 nm  = +13.8517  = -6.7203\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 69.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    6 Omega = +7.260458423362 eV  lamdba = +170.79 nm  = +14.1685  = -6.9080\r\n",
+      "T00 ERR ...   T =    6 Omega = +7.260458423363 eV  lamdba = +170.79 nm  = +14.1685  = -6.9080\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 71.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    7 Omega = +7.631543394234 eV  lamdba = +162.48 nm  = +14.5166  = -6.8850\r\n",
+      "T00 ERR ...   T =    7 Omega = +7.631543394233 eV  lamdba = +162.48 nm  = +14.5166  = -6.8850\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 96.5%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    8 Omega = +8.432092313287 eV  lamdba = +147.06 nm  = +15.0741  = -6.6421\r\n",
@@ -3849,7 +3823,7 @@
       "T00 ERR ...   T =    9 Omega = +8.739020767009 eV  lamdba = +141.89 nm  = +15.7259  = -6.9869\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+0    : 89.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +8.868063186399 eV  lamdba = +139.83 nm  = +16.9033  = -8.0353\r\n",
+      "T00 ERR ...   T =   10 Omega = +8.868063186400 eV  lamdba = +139.83 nm  = +16.9033  = -8.0353\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 65.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   11 Omega = +8.895186988330 eV  lamdba = +139.40 nm  = +15.7561  = -6.8609\r\n",
@@ -3857,50 +3831,50 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   12 Omega = +8.968190542032 eV  lamdba = +138.27 nm  = +15.4781  = -6.5099\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   13 Omega = +9.217862738058 eV  lamdba = +134.52 nm  = +16.1598  = -6.9420\r\n",
+      "T00 ERR ...   T =   13 Omega = +9.217862738057 eV  lamdba = +134.52 nm  = +16.1598  = -6.9420\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+0    : 74.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   14 Omega = +9.269886499161 eV  lamdba = +133.77 nm  = +16.1303  = -6.8604\r\n",
+      "T00 ERR ...   T =   14 Omega = +9.269886499160 eV  lamdba = +133.77 nm  = +16.1303  = -6.8604\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+0    : 59.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   15 Omega = +9.371990771595 eV  lamdba = +132.31 nm  = +15.3248  = -5.9528\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+3    : 69.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   16 Omega = +9.884802814829 eV  lamdba = +125.45 nm  = +17.0629  = -7.1781\r\n",
+      "T00 ERR ...   T =   16 Omega = +9.884802814828 eV  lamdba = +125.45 nm  = +17.0629  = -7.1781\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+0    : 88.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   17 Omega = +10.108273903770 eV  lamdba = +122.67 nm  = +16.3849  = -6.2767\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+5    : 84.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   18 Omega = +10.365480657144 eV  lamdba = +119.63 nm  = +16.6468  = -6.2813\r\n",
+      "T00 ERR ...   T =   18 Omega = +10.365480657143 eV  lamdba = +119.63 nm  = +16.6468  = -6.2813\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   19 Omega = +10.842904490656 eV  lamdba = +114.36 nm  = +18.8301  = -7.9872\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+4    : 50.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   20 Omega = +10.876356598948 eV  lamdba = +114.01 nm  = +17.9552  = -7.0788\r\n",
+      "T00 ERR ...   T =   20 Omega = +10.876356598947 eV  lamdba = +114.01 nm  = +17.9552  = -7.0788\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   21 Omega = +10.898920646067 eV  lamdba = +113.77 nm  = +17.6234  = -6.7245\r\n",
+      "T00 ERR ...   T =   21 Omega = +10.898920646066 eV  lamdba = +113.77 nm  = +17.6234  = -6.7245\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   22 Omega = +11.003482183133 eV  lamdba = +112.69 nm  = +17.1337  = -6.1302\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   23 Omega = +11.042506156233 eV  lamdba = +112.29 nm  = +17.8604  = -6.8179\r\n",
+      "T00 ERR ...   T =   23 Omega = +11.042506156231 eV  lamdba = +112.29 nm  = +17.8604  = -6.8179\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+2    : 69.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   24 Omega = +11.089905396534 eV  lamdba = +111.81 nm  = +17.2457  = -6.1558\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   25 Omega = +11.126230816245 eV  lamdba = +111.45 nm  = +18.3692  = -7.2430\r\n",
+      "T00 ERR ...   T =   25 Omega = +11.126230816244 eV  lamdba = +111.45 nm  = +18.3692  = -7.2430\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   26 Omega = +11.331272108258 eV  lamdba = +109.43 nm  = +17.6818  = -6.3505\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+1    : 50.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   27 Omega = +11.508735747248 eV  lamdba = +107.74 nm  = +18.6907  = -7.1819\r\n",
+      "T00 ERR ...   T =   27 Omega = +11.508735747249 eV  lamdba = +107.74 nm  = +18.6907  = -7.1819\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   28 Omega = +11.618312094532 eV  lamdba = +106.73 nm  = +17.3404  = -5.7221\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   29 Omega = +11.704347183182 eV  lamdba = +105.94 nm  = +19.4985  = -7.7941\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   30 Omega = +11.711718958805 eV  lamdba = +105.88 nm  = +19.4826  = -7.7709\r\n",
+      "T00 ERR ...   T =   30 Omega = +11.711718958806 eV  lamdba = +105.88 nm  = +19.4826  = -7.7709\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   31 Omega = +11.948416609506 eV  lamdba = +103.78 nm  = +17.5146  = -5.5662\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+7    : 82.5%\r\n",
@@ -3909,10 +3883,10 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   33 Omega = +12.157545907923 eV  lamdba = +101.99 nm  = +20.0727  = -7.9151\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   34 Omega = +12.211215681372 eV  lamdba = +101.55 nm  = +19.0990  = -6.8878\r\n",
+      "T00 ERR ...   T =   34 Omega = +12.211215681371 eV  lamdba = +101.55 nm  = +19.0990  = -6.8878\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+2    : 51.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   35 Omega = +12.260441434390 eV  lamdba = +101.14 nm  = +20.2778  = -8.0173\r\n",
+      "T00 ERR ...   T =   35 Omega = +12.260441434391 eV  lamdba = +101.14 nm  = +20.2778  = -8.0173\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   36 Omega = +12.531466277602 eV  lamdba = +98.95 nm  = +19.3627  = -6.8312\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+1    : 52.8%\r\n",
@@ -3922,12 +3896,12 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   38 Omega = +12.850544800578 eV  lamdba = +96.49 nm  = +20.3996  = -7.5491\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   39 Omega = +13.150170832343 eV  lamdba = +94.30 nm  = +19.7722  = -6.6221\r\n",
+      "T00 ERR ...   T =   39 Omega = +13.150170832344 eV  lamdba = +94.30 nm  = +19.7722  = -6.6221\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+8    : 92.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   40 Omega = +13.189696254018 eV  lamdba = +94.01 nm  = +20.6157  = -7.4260\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   41 Omega = +13.242730669188 eV  lamdba = +93.64 nm  = +19.6448  = -6.4020\r\n",
+      "T00 ERR ...   T =   41 Omega = +13.242730669189 eV  lamdba = +93.64 nm  = +19.6448  = -6.4020\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   42 Omega = +13.364411234682 eV  lamdba = +92.78 nm  = +19.6325  = -6.2681\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+0    : 69.5%\r\n",
@@ -3935,14 +3909,14 @@
       "T00 ERR ...   T =   43 Omega = +13.573118670495 eV  lamdba = +91.36 nm  = +19.5459  = -5.9728\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+5    : 77.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   44 Omega = +13.748499637785 eV  lamdba = +90.19 nm  = +19.6110  = -5.8625\r\n",
+      "T00 ERR ...   T =   44 Omega = +13.748499637786 eV  lamdba = +90.19 nm  = +19.6110  = -5.8625\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   45 Omega = +13.762662140950 eV  lamdba = +90.10 nm  = +20.6509  = -6.8883\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   46 Omega = +14.000547357805 eV  lamdba = +88.57 nm  = +20.7157  = -6.7152\r\n",
+      "T00 ERR ...   T =   46 Omega = +14.000547357804 eV  lamdba = +88.57 nm  = +20.7157  = -6.7152\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+0    : 82.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   47 Omega = +14.073023204442 eV  lamdba = +88.11 nm  = +20.5653  = -6.4922\r\n",
+      "T00 ERR ...   T =   47 Omega = +14.073023204441 eV  lamdba = +88.11 nm  = +20.5653  = -6.4922\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+4    : 57.5%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   48 Omega = +14.089537874401 eV  lamdba = +88.01 nm  = +20.9462  = -6.8566\r\n",
@@ -3952,16 +3926,16 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   50 Omega = +14.446504635648 eV  lamdba = +85.83 nm  = +20.2223  = -5.7758\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   51 Omega = +14.787761888354 eV  lamdba = +83.85 nm  = +20.5852  = -5.7974\r\n",
+      "T00 ERR ...   T =   51 Omega = +14.787761888355 eV  lamdba = +83.85 nm  = +20.5852  = -5.7974\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+5    : 85.3%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   52 Omega = +14.799274070729 eV  lamdba = +83.79 nm  = +20.6763  = -5.8770\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   53 Omega = +14.899144998368 eV  lamdba = +83.23 nm  = +20.7519  = -5.8527\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   54 Omega = +14.911865306675 eV  lamdba = +83.16 nm  = +21.5240  = -6.6121\r\n",
+      "T00 ERR ...   T =   54 Omega = +14.911865306676 eV  lamdba = +83.16 nm  = +21.5240  = -6.6121\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   55 Omega = +15.023612400471 eV  lamdba = +82.54 nm  = +21.7553  = -6.7317\r\n",
+      "T00 ERR ...   T =   55 Omega = +15.023612400470 eV  lamdba = +82.54 nm  = +21.7553  = -6.7317\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+2    : 67.4%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   56 Omega = +15.096982424194 eV  lamdba = +82.14 nm  = +21.5109  = -6.4140\r\n",
@@ -3972,7 +3946,7 @@
       "T00 ERR ...   T =   58 Omega = +15.418273188636 eV  lamdba = +80.42 nm  = +21.6049  = -6.1867\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+9    : 72.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   59 Omega = +15.445957717727 eV  lamdba = +80.28 nm  = +22.0825  = -6.6365\r\n",
+      "T00 ERR ...   T =   59 Omega = +15.445957717728 eV  lamdba = +80.28 nm  = +22.0825  = -6.6365\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+1    : 54.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   60 Omega = +15.702647139990 eV  lamdba = +78.97 nm  = +21.2964  = -5.5938\r\n",
@@ -3985,19 +3959,19 @@
       "T00 ERR ...   T =   63 Omega = +15.887784443830 eV  lamdba = +78.05 nm  = +21.9590  = -6.0713\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+7    : 53.9%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   64 Omega = +15.927972286889 eV  lamdba = +77.85 nm  = +22.8412  = -6.9133\r\n",
+      "T00 ERR ...   T =   64 Omega = +15.927972286890 eV  lamdba = +77.85 nm  = +22.8412  = -6.9133\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+8    : 84.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   65 Omega = +16.046005198006 eV  lamdba = +77.28 nm  = +22.2909  = -6.2448\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   66 Omega = +16.242258888106 eV  lamdba = +76.34 nm  = +22.9788  = -6.7366\r\n",
+      "T00 ERR ...   T =   66 Omega = +16.242258888105 eV  lamdba = +76.34 nm  = +22.9788  = -6.7366\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   67 Omega = +16.320942318622 eV  lamdba = +75.98 nm  = +23.0225  = -6.7016\r\n",
+      "T00 ERR ...   T =   67 Omega = +16.320942318623 eV  lamdba = +75.98 nm  = +23.0225  = -6.7016\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   68 Omega = +16.463292257125 eV  lamdba = +75.32 nm  = +22.6421  = -6.1788\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+7    : 55.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   69 Omega = +16.574264452736 eV  lamdba = +74.81 nm  = +24.0419  = -7.4677\r\n",
+      "T00 ERR ...   T =   69 Omega = +16.574264452735 eV  lamdba = +74.81 nm  = +24.0419  = -7.4677\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+10   : 80.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   70 Omega = +16.598967393836 eV  lamdba = +74.70 nm  = +23.0431  = -6.4442\r\n",
@@ -4011,14 +3985,14 @@
       "T00 ERR ...   T =   73 Omega = +17.131114659346 eV  lamdba = +72.38 nm  = +23.5008  = -6.3697\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+4    : 52.3%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   74 Omega = +17.162778797201 eV  lamdba = +72.25 nm  = +24.1407  = -6.9780\r\n",
+      "T00 ERR ...   T =   74 Omega = +17.162778797202 eV  lamdba = +72.25 nm  = +24.1407  = -6.9780\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+8    : 54.8%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   75 Omega = +17.355343441572 eV  lamdba = +71.45 nm  = +23.3563  = -6.0009\r\n",
+      "T00 ERR ...   T =   75 Omega = +17.355343441573 eV  lamdba = +71.45 nm  = +23.3563  = -6.0009\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   76 Omega = +17.397706210722 eV  lamdba = +71.27 nm  = +24.2158  = -6.8181\r\n",
+      "T00 ERR ...   T =   76 Omega = +17.397706210723 eV  lamdba = +71.27 nm  = +24.2158  = -6.8181\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   77 Omega = +17.457811589558 eV  lamdba = +71.03 nm  = +23.9638  = -6.5059\r\n",
+      "T00 ERR ...   T =   77 Omega = +17.457811589559 eV  lamdba = +71.03 nm  = +23.9638  = -6.5059\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   78 Omega = +17.605477532238 eV  lamdba = +70.43 nm  = +24.6710  = -7.0655\r\n",
       "T00 ERR ...    \r\n",
@@ -4026,7 +4000,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   80 Omega = +18.132657928380 eV  lamdba = +68.38 nm  = +24.5860  = -6.4533\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   81 Omega = +18.196865665537 eV  lamdba = +68.14 nm  = +24.4517  = -6.2548\r\n",
+      "T00 ERR ...   T =   81 Omega = +18.196865665538 eV  lamdba = +68.14 nm  = +24.4517  = -6.2548\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+11   : 62.4%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   82 Omega = +18.214602516957 eV  lamdba = +68.08 nm  = +25.1588  = -6.9442\r\n",
@@ -4040,11 +4014,11 @@
       "T00 ERR ...   T =   85 Omega = +18.435237257632 eV  lamdba = +67.26 nm  = +25.1407  = -6.7055\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+11   : 56.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   86 Omega = +18.501699434417 eV  lamdba = +67.02 nm  = +26.2721  = -7.7704\r\n",
+      "T00 ERR ...   T =   86 Omega = +18.501699434416 eV  lamdba = +67.02 nm  = +26.2721  = -7.7704\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   87 Omega = +18.523702134460 eV  lamdba = +66.94 nm  = +25.2808  = -6.7571\r\n",
+      "T00 ERR ...   T =   87 Omega = +18.523702134461 eV  lamdba = +66.94 nm  = +25.2808  = -6.7571\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   88 Omega = +18.622429940185 eV  lamdba = +66.59 nm  = +24.8507  = -6.2283\r\n",
+      "T00 ERR ...   T =   88 Omega = +18.622429940186 eV  lamdba = +66.59 nm  = +24.8507  = -6.2283\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   89 Omega = +18.628712152280 eV  lamdba = +66.56 nm  = +25.4731  = -6.8444\r\n",
       "T00 ERR ...            HOMO-11  -> LUMO+0    : 92.8%\r\n",
@@ -4064,23 +4038,23 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   96 Omega = +19.625262453691 eV  lamdba = +63.18 nm  = +25.8605  = -6.2353\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   97 Omega = +19.802692387603 eV  lamdba = +62.62 nm  = +26.1547  = -6.3520\r\n",
+      "T00 ERR ...   T =   97 Omega = +19.802692387602 eV  lamdba = +62.62 nm  = +26.1547  = -6.3520\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+12   : 88.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   98 Omega = +19.849919455285 eV  lamdba = +62.47 nm  = +25.6859  = -5.8360\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   99 Omega = +19.892712469765 eV  lamdba = +62.33 nm  = +26.9051  = -7.0124\r\n",
+      "T00 ERR ...   T =   99 Omega = +19.892712469764 eV  lamdba = +62.33 nm  = +26.9051  = -7.0124\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+14   : 51.8%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =  100 Omega = +20.092955330632 eV  lamdba = +61.71 nm  = +27.0528  = -6.9599\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+13   : 85.3%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-8-16 5:18:23 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-16 5:18:23 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2024-8-16 5:18:23 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-16 5:18:23 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-16 5:18:23 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2024-8-16 5:18:23 iter\tSearch Space\tNorm"
+      "T00 ERR ... 2024-8-23 5:33:19 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-23 5:33:19 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2024-8-23 5:33:19 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-23 5:33:19 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-23 5:33:19 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2024-8-23 5:33:19 iter\tSearch Space\tNorm"
      ]
     },
     {
@@ -4088,7 +4062,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:23    0          200 \t 2.29e-01 \t  0.00% converged"
+      "T00 ERR ... 2024-8-23 5:33:19    0          200 \t 2.29e-01 \t  0.00% converged"
      ]
     },
     {
@@ -4096,7 +4070,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:24    1          310 \t 1.38e-02 \t  0.00% converged"
+      "T00 ERR ... 2024-8-23 5:33:20    1          310 \t 1.38e-02 \t  0.00% converged"
      ]
     },
     {
@@ -4104,7 +4078,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:25    2          420 \t 8.44e-04 \t 47.00% converged"
+      "T00 ERR ... 2024-8-23 5:33:21    2          420 \t 8.44e-04 \t 47.00% converged"
      ]
     },
     {
@@ -4112,12 +4086,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-16 5:18:26    3          480 \t 5.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-16 5:18:26 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-16 5:18:26-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:18:26- Davidson ran for 3.537961647secs.\r\n",
-      "T00 ERR ... 2024-8-16 5:18:26-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-16 5:18:26 Solved BSE for singlets "
+      "T00 ERR ... 2024-8-23 5:33:22    3          480 \t 5.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-23 5:33:22 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-23 5:33:22-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:33:22- Davidson ran for 3.522050079secs.\r\n",
+      "T00 ERR ... 2024-8-23 5:33:22-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-23 5:33:22 Solved BSE for singlets "
      ]
     },
     {
@@ -4127,43 +4101,43 @@
       "\r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +6.277221403724 eV  lamdba = +197.54 nm  = +12.4903  = +0.6283  = -6.8413\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.7165 dy = +0.1500 dz = -0.3083 |d|^2 = +0.6309 f = +0.0970\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.7165 dy = -0.1500 dz = +0.3083 |d|^2 = +0.6309 f = +0.0970\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 86.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    2 Omega = +6.462618815467 eV  lamdba = +191.87 nm  = +12.6537  = +1.1601  = -7.3512\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0107 dy = +0.7136 dz = +0.3760 |d|^2 = +0.6507 f = +0.1030\r\n",
+      "T00 ERR ...   S =    2 Omega = +6.462618815466 eV  lamdba = +191.87 nm  = +12.6537  = +1.1601  = -7.3512\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0107 dy = -0.7136 dz = -0.3760 |d|^2 = +0.6507 f = +0.1030\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 95.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    3 Omega = +7.602964057432 eV  lamdba = +163.09 nm  = +13.7960  = +0.3267  = -6.5198\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0391 dy = -0.0062 dz = -0.0029 |d|^2 = +0.0016 f = +0.0003\r\n",
+      "T00 ERR ...   S =    3 Omega = +7.602964057433 eV  lamdba = +163.09 nm  = +13.7960  = +0.3267  = -6.5198\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0391 dy = +0.0062 dz = +0.0029 |d|^2 = +0.0016 f = +0.0003\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 66.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    4 Omega = +7.686029367837 eV  lamdba = +161.33 nm  = +14.0718  = +0.3739  = -6.7596\r\n",
+      "T00 ERR ...   S =    4 Omega = +7.686029367838 eV  lamdba = +161.33 nm  = +14.0718  = +0.3739  = -6.7596\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0033 dy = -0.0172 dz = -0.0104 |d|^2 = +0.0004 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 67.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    5 Omega = +8.213989300136 eV  lamdba = +150.96 nm  = +14.5502  = +0.5077  = -6.8440\r\n",
+      "T00 ERR ...   S =    5 Omega = +8.213989300135 eV  lamdba = +150.96 nm  = +14.5502  = +0.5077  = -6.8440\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1022 dy = -0.1049 dz = +0.1982 |d|^2 = +0.0607 f = +0.0122\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 95.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    6 Omega = +8.428089555984 eV  lamdba = +147.13 nm  = +14.6174  = +1.0261  = -7.2154\r\n",
+      "T00 ERR ...   S =    6 Omega = +8.428089555983 eV  lamdba = +147.13 nm  = +14.6174  = +1.0261  = -7.2154\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +1.0736 dy = -0.2474 dz = +0.4487 |d|^2 = +1.4152 f = +0.2922\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 53.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    7 Omega = +8.639968781551 eV  lamdba = +143.52 nm  = +14.6430  = +0.8884  = -6.8914\r\n",
+      "T00 ERR ...   S =    7 Omega = +8.639968781550 eV  lamdba = +143.52 nm  = +14.6430  = +0.8884  = -6.8914\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0075 dy = +0.5999 dz = +0.3213 |d|^2 = +0.4632 f = +0.0980\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+2    : 63.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    8 Omega = +8.950120029683 eV  lamdba = +138.55 nm  = +14.9652  = +0.3384  = -6.3535\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0000 dy = +0.0043 dz = -0.0021 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...   S =    8 Omega = +8.950120029684 eV  lamdba = +138.55 nm  = +14.9652  = +0.3384  = -6.3535\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0000 dy = -0.0043 dz = +0.0021 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+3    : 72.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +9.225926971429 eV  lamdba = +134.40 nm  = +15.3544  = +0.1231  = -6.2517\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0028 dy = +0.0030 dz = +0.0033 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+4    : 67.8%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   10 Omega = +9.438749684362 eV  lamdba = +131.37 nm  = +15.1603  = +0.1727  = -5.8942\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0553 dy = +0.0532 dz = -0.0903 |d|^2 = +0.0140 f = +0.0032\r\n",
+      "T00 ERR ...   S =   10 Omega = +9.438749684363 eV  lamdba = +131.37 nm  = +15.1603  = +0.1727  = -5.8942\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0553 dy = -0.0532 dz = +0.0903 |d|^2 = +0.0140 f = +0.0032\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+3    : 85.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   11 Omega = +9.562906736021 eV  lamdba = +129.67 nm  = +16.1006  = +0.2927  = -6.8303\r\n",
@@ -4175,7 +4149,7 @@
       "T00 ERR ...            HOMO-4   -> LUMO+0    : 65.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   13 Omega = +9.808473575547 eV  lamdba = +126.42 nm  = +15.7917  = +0.4796  = -6.4629\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0704 dy = +0.0729 dz = -0.1328 |d|^2 = +0.0279 f = +0.0067\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0704 dy = -0.0729 dz = +0.1328 |d|^2 = +0.0279 f = +0.0067\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+4    : 88.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   14 Omega = +10.164272538702 eV  lamdba = +122.00 nm  = +16.4605  = +1.1615  = -7.4578\r\n",
@@ -4186,64 +4160,64 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0112 dy = -0.0125 dz = -0.0014 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+0    : 84.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   16 Omega = +10.516335512755 eV  lamdba = +117.91 nm  = +16.6203  = +0.1302  = -6.2341\r\n",
+      "T00 ERR ...   S =   16 Omega = +10.516335512753 eV  lamdba = +117.91 nm  = +16.6203  = +0.1302  = -6.2341\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0026 dy = -0.0420 dz = -0.0186 |d|^2 = +0.0021 f = +0.0005\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 57.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   17 Omega = +10.536382573689 eV  lamdba = +117.69 nm  = +16.2579  = +0.3076  = -6.0291\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0036 dy = -0.0147 dz = +0.0050 |d|^2 = +0.0003 f = +0.0001\r\n",
+      "T00 ERR ...   S =   17 Omega = +10.536382573690 eV  lamdba = +117.69 nm  = +16.2579  = +0.3076  = -6.0291\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0036 dy = +0.0147 dz = -0.0050 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+5    : 90.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   18 Omega = +10.952134699056 eV  lamdba = +113.22 nm  = +17.1530  = +1.1853  = -7.3861\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0073 dy = +0.8963 dz = +0.4817 |d|^2 = +1.0355 f = +0.2778\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 65.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   19 Omega = +11.108263548522 eV  lamdba = +111.63 nm  = +16.5456  = +0.0517  = -5.4890\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0022 dy = +0.0027 dz = -0.0117 |d|^2 = +0.0001 f = +0.0000\r\n",
+      "T00 ERR ...   S =   19 Omega = +11.108263548523 eV  lamdba = +111.63 nm  = +16.5456  = +0.0517  = -5.4890\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0022 dy = -0.0027 dz = +0.0117 |d|^2 = +0.0001 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+5    : 95.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   20 Omega = +11.322889663395 eV  lamdba = +109.51 nm  = +17.1874  = +0.2003  = -6.0648\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0267 dy = -0.0277 dz = +0.0649 |d|^2 = +0.0057 f = +0.0016\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+6    : 78.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   21 Omega = +11.394506015160 eV  lamdba = +108.82 nm  = +18.2516  = +0.4272  = -7.2843\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0027 dy = +0.0200 dz = +0.0130 |d|^2 = +0.0006 f = +0.0002\r\n",
+      "T00 ERR ...   S =   21 Omega = +11.394506015159 eV  lamdba = +108.82 nm  = +18.2516  = +0.4272  = -7.2843\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0027 dy = -0.0200 dz = -0.0130 |d|^2 = +0.0006 f = +0.0002\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   22 Omega = +11.607925466269 eV  lamdba = +106.82 nm  = +17.3130  = +0.3574  = -6.0625\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0144 dy = -0.0185 dz = +0.0251 |d|^2 = +0.0012 f = +0.0003\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+7    : 79.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   23 Omega = +11.662795963858 eV  lamdba = +106.32 nm  = +17.9567  = +0.3447  = -6.6385\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0123 dy = -0.0113 dz = -0.0176 |d|^2 = +0.0006 f = +0.0002\r\n",
+      "T00 ERR ...   S =   23 Omega = +11.662795963859 eV  lamdba = +106.32 nm  = +17.9567  = +0.3447  = -6.6385\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0123 dy = +0.0113 dz = +0.0176 |d|^2 = +0.0006 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+1    : 62.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   24 Omega = +11.756860002567 eV  lamdba = +105.47 nm  = +18.1405  = +0.4432  = -6.8268\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0834 dy = -0.0943 dz = +0.1890 |d|^2 = +0.0515 f = +0.0148\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0834 dy = +0.0943 dz = -0.1890 |d|^2 = +0.0515 f = +0.0148\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   25 Omega = +11.901558729543 eV  lamdba = +104.19 nm  = +17.3294  = +0.2544  = -5.6823\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0150 dy = -0.0235 dz = +0.0264 |d|^2 = +0.0015 f = +0.0004\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+6    : 79.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   26 Omega = +12.037040775789 eV  lamdba = +103.02 nm  = +18.0261  = +0.4450  = -6.4341\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0131 dy = -0.0147 dz = +0.0028 |d|^2 = +0.0004 f = +0.0001\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0131 dy = +0.0147 dz = -0.0028 |d|^2 = +0.0004 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 53.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   27 Omega = +12.112288296279 eV  lamdba = +102.38 nm  = +18.4099  = +0.7554  = -7.0530\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0000 dy = -0.1628 dz = -0.0990 |d|^2 = +0.0363 f = +0.0108\r\n",
+      "T00 ERR ...   S =   27 Omega = +12.112288296278 eV  lamdba = +102.38 nm  = +18.4099  = +0.7554  = -7.0530\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0000 dy = +0.1628 dz = +0.0990 |d|^2 = +0.0363 f = +0.0108\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   28 Omega = +12.150320215135 eV  lamdba = +102.05 nm  = +17.6356  = +0.1925  = -5.6778\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0618 dy = -0.0845 dz = +0.1210 |d|^2 = +0.0256 f = +0.0076\r\n",
+      "T00 ERR ...   S =   28 Omega = +12.150320215136 eV  lamdba = +102.05 nm  = +17.6356  = +0.1925  = -5.6778\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0618 dy = +0.0845 dz = -0.1210 |d|^2 = +0.0256 f = +0.0076\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+7    : 90.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   29 Omega = +12.369737882800 eV  lamdba = +100.24 nm  = +18.4381  = +0.3373  = -6.4057\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0168 dy = -0.1299 dz = -0.0784 |d|^2 = +0.0233 f = +0.0071\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0168 dy = +0.1299 dz = +0.0784 |d|^2 = +0.0233 f = +0.0071\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   30 Omega = +12.443950433077 eV  lamdba = +99.65 nm  = +18.1232  = +0.3008  = -5.9801\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2044 dy = +0.0526 dz = -0.0840 |d|^2 = +0.0516 f = +0.0157\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2044 dy = -0.0526 dz = +0.0840 |d|^2 = +0.0516 f = +0.0157\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   31 Omega = +12.548577041962 eV  lamdba = +98.82 nm  = +19.0420  = +0.2881  = -6.7816\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0165 dy = +0.0300 dz = -0.0644 |d|^2 = +0.0053 f = +0.0016\r\n",
+      "T00 ERR ...   S =   31 Omega = +12.548577041961 eV  lamdba = +98.82 nm  = +19.0420  = +0.2881  = -6.7816\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0165 dy = -0.0300 dz = +0.0644 |d|^2 = +0.0053 f = +0.0016\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+2    : 60.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   32 Omega = +12.976553297250 eV  lamdba = +95.56 nm  = +18.9763  = +0.5347  = -6.5344\r\n",
@@ -4253,21 +4227,21 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0327 dy = +0.2502 dz = -0.4241 |d|^2 = +1.3090 f = +0.4235\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   34 Omega = +13.275217384894 eV  lamdba = +93.41 nm  = +19.3090  = +0.3481  = -6.3819\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0382 dy = +0.0228 dz = -0.0967 |d|^2 = +0.0113 f = +0.0037\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0382 dy = -0.0228 dz = +0.0967 |d|^2 = +0.0113 f = +0.0037\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+3    : 54.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   35 Omega = +13.560399064694 eV  lamdba = +91.44 nm  = +19.5229  = +0.1776  = -6.1401\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0087 dy = -0.0341 dz = +0.1210 |d|^2 = +0.0159 f = +0.0053\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+0    : 58.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   36 Omega = +13.599049754538 eV  lamdba = +91.18 nm  = +19.7704  = +0.3681  = -6.5395\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0070 dy = -0.0147 dz = -0.0015 |d|^2 = +0.0003 f = +0.0001\r\n",
+      "T00 ERR ...   S =   36 Omega = +13.599049754540 eV  lamdba = +91.18 nm  = +19.7704  = +0.3681  = -6.5395\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0070 dy = +0.0147 dz = +0.0015 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+8    : 97.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   37 Omega = +13.606935903296 eV  lamdba = +91.13 nm  = +19.3205  = +0.4711  = -6.1847\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0825 dy = +0.2668 dz = +0.0796 |d|^2 = +0.0843 f = +0.0281\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   38 Omega = +13.693115965999 eV  lamdba = +90.56 nm  = +19.4279  = +0.6066  = -6.3413\r\n",
+      "T00 ERR ...   S =   38 Omega = +13.693115966000 eV  lamdba = +90.56 nm  = +19.4279  = +0.6066  = -6.3413\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6668 dy = +0.0795 dz = -0.2459 |d|^2 = +0.5114 f = +0.1716\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+3    : 66.3%\r\n",
       "T00 ERR ... \r\n",
@@ -4275,34 +4249,34 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0132 dy = -0.0935 dz = +0.2304 |d|^2 = +0.0620 f = +0.0208\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   40 Omega = +13.887476927376 eV  lamdba = +89.29 nm  = +19.3568  = +0.2959  = -5.7653\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0103 dy = -0.2710 dz = -0.1354 |d|^2 = +0.0919 f = +0.0313\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0103 dy = +0.2710 dz = +0.1354 |d|^2 = +0.0919 f = +0.0313\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   41 Omega = +13.959330130470 eV  lamdba = +88.83 nm  = +19.8859  = +0.2090  = -6.1355\r\n",
+      "T00 ERR ...   S =   41 Omega = +13.959330130471 eV  lamdba = +88.83 nm  = +19.8859  = +0.2090  = -6.1355\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0366 dy = +0.0150 dz = +0.0082 |d|^2 = +0.0016 f = +0.0006\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+8    : 76.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   42 Omega = +14.137623956323 eV  lamdba = +87.71 nm  = +20.0551  = +0.5871  = -6.5045\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +1.0766 dy = -0.2209 dz = +0.4702 |d|^2 = +1.4289 f = +0.4949\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0766 dy = +0.2209 dz = -0.4702 |d|^2 = +1.4289 f = +0.4949\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+4    : 65.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   43 Omega = +14.263535336240 eV  lamdba = +86.93 nm  = +20.1826  = +0.7262  = -6.6452\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0600 dy = +0.7692 dz = +0.4404 |d|^2 = +0.7892 f = +0.2758\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+4    : 62.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   44 Omega = +14.426650670781 eV  lamdba = +85.95 nm  = +20.4878  = +0.9303  = -6.9914\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0423 dy = +1.3762 dz = +0.7543 |d|^2 = +2.4649 f = +0.8712\r\n",
+      "T00 ERR ...   S =   44 Omega = +14.426650670780 eV  lamdba = +85.95 nm  = +20.4878  = +0.9303  = -6.9914\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0423 dy = -1.3762 dz = -0.7543 |d|^2 = +2.4649 f = +0.8712\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+3    : 60.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   45 Omega = +14.592853690429 eV  lamdba = +84.97 nm  = +20.8169  = +0.3343  = -6.5583\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0202 dy = +0.0146 dz = -0.0140 |d|^2 = +0.0008 f = +0.0003\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0202 dy = -0.0146 dz = +0.0140 |d|^2 = +0.0008 f = +0.0003\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+0    : 74.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   46 Omega = +14.691717588702 eV  lamdba = +84.40 nm  = +19.9718  = +0.2324  = -5.5125\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0618 dy = +0.2486 dz = +0.0979 |d|^2 = +0.0752 f = +0.0271\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0618 dy = -0.2486 dz = -0.0979 |d|^2 = +0.0752 f = +0.0271\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+6    : 78.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   47 Omega = +14.864091648669 eV  lamdba = +83.42 nm  = +20.7752  = +0.6354  = -6.5465\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0388 dy = +0.8148 dz = +0.4023 |d|^2 = +0.8273 f = +0.3013\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0388 dy = -0.8148 dz = -0.4023 |d|^2 = +0.8273 f = +0.3013\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+4    : 54.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   48 Omega = +14.882187874598 eV  lamdba = +83.32 nm  = +20.2671  = +0.3229  = -5.7077\r\n",
@@ -4310,20 +4284,20 @@
       "T00 ERR ...            HOMO-2   -> LUMO+7    : 84.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   49 Omega = +14.928613007808 eV  lamdba = +83.06 nm  = +20.9576  = +0.4786  = -6.5076\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1771 dy = -0.1686 dz = +0.3305 |d|^2 = +0.1690 f = +0.0618\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1771 dy = +0.1686 dz = -0.3305 |d|^2 = +0.1690 f = +0.0618\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+0    : 53.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   50 Omega = +14.973168211413 eV  lamdba = +82.81 nm  = +20.5399  = +0.1903  = -5.7571\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0835 dy = -0.0422 dz = +0.1304 |d|^2 = +0.0258 f = +0.0094\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0835 dy = +0.0422 dz = -0.1304 |d|^2 = +0.0258 f = +0.0094\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+5    : 84.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   51 Omega = +15.305042766791 eV  lamdba = +81.02 nm  = +20.8843  = +0.4161  = -5.9954\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1176 dy = -0.3718 dz = -0.1336 |d|^2 = +0.1699 f = +0.0637\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1176 dy = +0.3718 dz = +0.1336 |d|^2 = +0.1699 f = +0.0637\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   52 Omega = +15.316311114507 eV  lamdba = +80.96 nm  = +20.9096  = +0.3832  = -5.9764\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.4515 dy = +0.0009 dz = -0.2445 |d|^2 = +0.2637 f = +0.0989\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   53 Omega = +15.407588894007 eV  lamdba = +80.48 nm  = +21.8081  = +0.3376  = -6.7381\r\n",
+      "T00 ERR ...   S =   53 Omega = +15.407588894006 eV  lamdba = +80.48 nm  = +21.8081  = +0.3376  = -6.7381\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0135 dy = -0.0022 dz = +0.0533 |d|^2 = +0.0030 f = +0.0011\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+2    : 64.0%\r\n",
       "T00 ERR ... \r\n",
@@ -4331,26 +4305,26 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1188 dy = -0.1284 dz = +0.2215 |d|^2 = +0.0797 f = +0.0301\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+9    : 77.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   55 Omega = +15.617223788022 eV  lamdba = +79.40 nm  = +21.5720  = +0.8477  = -6.8025\r\n",
+      "T00 ERR ...   S =   55 Omega = +15.617223788023 eV  lamdba = +79.40 nm  = +21.5720  = +0.8477  = -6.8025\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0880 dy = +1.2557 dz = +0.6227 |d|^2 = +1.9724 f = +0.7547\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+6    : 55.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   56 Omega = +15.776849875525 eV  lamdba = +78.60 nm  = +21.5868  = +0.1571  = -5.9670\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0173 dy = +0.0565 dz = +0.0177 |d|^2 = +0.0038 f = +0.0015\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0173 dy = -0.0565 dz = -0.0177 |d|^2 = +0.0038 f = +0.0015\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+9    : 65.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   57 Omega = +15.903027841707 eV  lamdba = +77.97 nm  = +21.4759  = +0.4101  = -5.9829\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1622 dy = -0.0049 dz = +0.0348 |d|^2 = +0.0275 f = +0.0107\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+6    : 53.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   58 Omega = +15.928636719951 eV  lamdba = +77.85 nm  = +21.6431  = +0.6451  = -6.3596\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5481 dy = -0.1608 dz = +0.2226 |d|^2 = +0.3758 f = +0.1467\r\n",
+      "T00 ERR ...   S =   58 Omega = +15.928636719952 eV  lamdba = +77.85 nm  = +21.6431  = +0.6451  = -6.3596\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5481 dy = +0.1608 dz = -0.2226 |d|^2 = +0.3758 f = +0.1467\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   59 Omega = +16.161317413482 eV  lamdba = +76.73 nm  = +21.6726  = +0.3120  = -5.8233\r\n",
+      "T00 ERR ...   S =   59 Omega = +16.161317413483 eV  lamdba = +76.73 nm  = +21.6726  = +0.3120  = -5.8233\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0397 dy = -0.2694 dz = +0.0638 |d|^2 = +0.0782 f = +0.0310\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+7    : 59.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   60 Omega = +16.165981716058 eV  lamdba = +76.70 nm  = +21.8232  = +0.4076  = -6.0649\r\n",
+      "T00 ERR ...   S =   60 Omega = +16.165981716059 eV  lamdba = +76.70 nm  = +21.8232  = +0.4076  = -6.0649\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0868 dy = +0.2849 dz = +0.2737 |d|^2 = +0.1636 f = +0.0648\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   61 Omega = +16.257142990328 eV  lamdba = +76.27 nm  = +22.1329  = +0.9278  = -6.8036\r\n",
@@ -4364,8 +4338,8 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1649 dy = -0.5202 dz = -0.3658 |d|^2 = +0.4316 f = +0.1733\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+7    : 56.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   64 Omega = +16.713529772274 eV  lamdba = +74.19 nm  = +22.9392  = +0.4020  = -6.6276\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0097 dy = +0.0070 dz = -0.0200 |d|^2 = +0.0005 f = +0.0002\r\n",
+      "T00 ERR ...   S =   64 Omega = +16.713529772272 eV  lamdba = +74.19 nm  = +22.9392  = +0.4020  = -6.6276\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0097 dy = -0.0070 dz = +0.0200 |d|^2 = +0.0005 f = +0.0002\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+2    : 59.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   65 Omega = +16.904014962336 eV  lamdba = +73.36 nm  = +22.4277  = +0.3124  = -5.8361\r\n",
@@ -4376,20 +4350,20 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.4239 dy = -0.1363 dz = +0.1748 |d|^2 = +0.2288 f = +0.0952\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   67 Omega = +17.034095975147 eV  lamdba = +72.80 nm  = +22.8272  = +0.3359  = -6.1290\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0240 dy = -0.0090 dz = -0.0001 |d|^2 = +0.0007 f = +0.0003\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0240 dy = +0.0090 dz = +0.0001 |d|^2 = +0.0007 f = +0.0003\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   68 Omega = +17.214715383252 eV  lamdba = +72.03 nm  = +22.9047  = +0.4888  = -6.1788\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1186 dy = -0.0235 dz = -0.0735 |d|^2 = +0.0200 f = +0.0084\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1186 dy = +0.0235 dz = +0.0735 |d|^2 = +0.0200 f = +0.0084\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   69 Omega = +17.292747174784 eV  lamdba = +71.71 nm  = +23.5705  = +0.2318  = -6.5095\r\n",
+      "T00 ERR ...   S =   69 Omega = +17.292747174783 eV  lamdba = +71.71 nm  = +23.5705  = +0.2318  = -6.5095\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0638 dy = -0.0274 dz = +0.0478 |d|^2 = +0.0071 f = +0.0030\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+10   : 93.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   70 Omega = +17.298616204968 eV  lamdba = +71.68 nm  = +23.2613  = +0.9645  = -6.9272\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2415 dy = +0.1285 dz = -0.2594 |d|^2 = +0.1421 f = +0.0602\r\n",
+      "T00 ERR ...   S =   70 Omega = +17.298616204967 eV  lamdba = +71.68 nm  = +23.2613  = +0.9645  = -6.9272\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2415 dy = -0.1285 dz = +0.2594 |d|^2 = +0.1421 f = +0.0602\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   71 Omega = +17.448991088648 eV  lamdba = +71.06 nm  = +23.2748  = +0.3041  = -6.1299\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2163 dy = -0.0414 dz = +0.1116 |d|^2 = +0.0609 f = +0.0261\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2163 dy = +0.0414 dz = -0.1116 |d|^2 = +0.0609 f = +0.0261\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   72 Omega = +17.520647809134 eV  lamdba = +70.77 nm  = +23.0099  = +0.5430  = -6.0323\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8686 dy = +0.2297 dz = -0.3618 |d|^2 = +0.9382 f = +0.4027\r\n",
@@ -4398,51 +4372,51 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2562 dy = -0.2285 dz = +0.4571 |d|^2 = +0.3268 f = +0.1418\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+10   : 53.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   74 Omega = +17.836298783158 eV  lamdba = +69.52 nm  = +23.9617  = +1.0960  = -7.2214\r\n",
+      "T00 ERR ...   S =   74 Omega = +17.836298783159 eV  lamdba = +69.52 nm  = +23.9617  = +1.0960  = -7.2214\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.3664 dy = +0.4047 dz = -0.7235 |d|^2 = +0.8215 f = +0.3590\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   75 Omega = +18.087259572580 eV  lamdba = +68.56 nm  = +23.9242  = +1.0949  = -6.9318\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9927 dy = +0.2892 dz = -0.3808 |d|^2 = +1.2140 f = +0.5380\r\n",
+      "T00 ERR ...   S =   75 Omega = +18.087259572581 eV  lamdba = +68.56 nm  = +23.9242  = +1.0949  = -6.9318\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9927 dy = -0.2892 dz = +0.3808 |d|^2 = +1.2140 f = +0.5380\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   76 Omega = +18.144849492378 eV  lamdba = +68.34 nm  = +24.4378  = +0.5461  = -6.8390\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0716 dy = +0.6575 dz = +0.3898 |d|^2 = +0.5893 f = +0.2620\r\n",
+      "T00 ERR ...   S =   76 Omega = +18.144849492379 eV  lamdba = +68.34 nm  = +24.4378  = +0.5461  = -6.8390\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0716 dy = -0.6575 dz = -0.3898 |d|^2 = +0.5893 f = +0.2620\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+8    : 52.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   77 Omega = +18.320320702131 eV  lamdba = +67.68 nm  = +24.2169  = +0.5587  = -6.4553\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1445 dy = +0.0036 dz = -0.1074 |d|^2 = +0.0324 f = +0.0146\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   78 Omega = +18.362325034038 eV  lamdba = +67.53 nm  = +24.4927  = +0.1908  = -6.3211\r\n",
+      "T00 ERR ...   S =   78 Omega = +18.362325034039 eV  lamdba = +67.53 nm  = +24.4927  = +0.1908  = -6.3211\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1537 dy = +0.1104 dz = -0.2310 |d|^2 = +0.0892 f = +0.0401\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+11   : 76.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   79 Omega = +18.550409183279 eV  lamdba = +66.84 nm  = +24.2870  = +0.6684  = -6.4050\r\n",
+      "T00 ERR ...   S =   79 Omega = +18.550409183280 eV  lamdba = +66.84 nm  = +24.2870  = +0.6684  = -6.4050\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0027 dy = +0.0905 dz = +0.0626 |d|^2 = +0.0121 f = +0.0055\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+3    : 60.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   80 Omega = +18.569586899643 eV  lamdba = +66.78 nm  = +24.3662  = +0.3965  = -6.1930\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0332 dy = -0.0930 dz = -0.0308 |d|^2 = +0.0107 f = +0.0049\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0332 dy = +0.0930 dz = +0.0308 |d|^2 = +0.0107 f = +0.0049\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+9    : 64.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   81 Omega = +18.612252891394 eV  lamdba = +66.62 nm  = +24.9586  = +0.2384  = -6.5847\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0034 dy = -0.0018 dz = -0.0064 |d|^2 = +0.0001 f = +0.0000\r\n",
+      "T00 ERR ...   S =   81 Omega = +18.612252891395 eV  lamdba = +66.62 nm  = +24.9586  = +0.2384  = -6.5847\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0034 dy = +0.0018 dz = +0.0064 |d|^2 = +0.0001 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+11   : 95.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   82 Omega = +18.645266375804 eV  lamdba = +66.50 nm  = +24.2065  = +0.3843  = -5.9456\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0233 dy = -0.1204 dz = -0.0524 |d|^2 = +0.0178 f = +0.0081\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0233 dy = +0.1204 dz = +0.0524 |d|^2 = +0.0178 f = +0.0081\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+3    : 64.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   83 Omega = +18.951259034698 eV  lamdba = +65.43 nm  = +24.8950  = +0.3852  = -6.3290\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0364 dy = +0.4663 dz = +0.2319 |d|^2 = +0.2726 f = +0.1266\r\n",
+      "T00 ERR ...   S =   83 Omega = +18.951259034699 eV  lamdba = +65.43 nm  = +24.8950  = +0.3852  = -6.3290\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0364 dy = -0.4663 dz = -0.2319 |d|^2 = +0.2726 f = +0.1266\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   84 Omega = +19.045930752231 eV  lamdba = +65.11 nm  = +24.8021  = +0.5401  = -6.2964\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5850 dy = +0.1094 dz = -0.2473 |d|^2 = +0.4154 f = +0.1938\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+4    : 61.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   85 Omega = +19.094894470989 eV  lamdba = +64.94 nm  = +24.5918  = +0.2337  = -5.7306\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0422 dy = -0.4131 dz = -0.2431 |d|^2 = +0.2315 f = +0.1083\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0422 dy = +0.4131 dz = +0.2431 |d|^2 = +0.2315 f = +0.1083\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+5    : 65.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   86 Omega = +19.319493090349 eV  lamdba = +64.18 nm  = +25.6091  = +0.7397  = -7.0293\r\n",
+      "T00 ERR ...   S =   86 Omega = +19.319493090348 eV  lamdba = +64.18 nm  = +25.6091  = +0.7397  = -7.0293\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0489 dy = +0.0392 dz = -0.0885 |d|^2 = +0.0118 f = +0.0056\r\n",
       "T00 ERR ...            HOMO-11  -> LUMO+0    : 96.9%\r\n",
       "T00 ERR ... \r\n",
@@ -4450,30 +4424,30 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0009 dy = -0.0064 dz = +0.0041 |d|^2 = +0.0001 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-10  -> LUMO+0    : 95.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   88 Omega = +19.410446281933 eV  lamdba = +63.88 nm  = +25.0195  = +0.5873  = -6.1964\r\n",
+      "T00 ERR ...   S =   88 Omega = +19.410446281934 eV  lamdba = +63.88 nm  = +25.0195  = +0.5873  = -6.1964\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0245 dy = +0.4296 dz = +0.2052 |d|^2 = +0.2272 f = +0.1081\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   89 Omega = +19.519116513731 eV  lamdba = +63.53 nm  = +25.1591  = +0.4968  = -6.1367\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0196 dy = +0.4357 dz = +0.2428 |d|^2 = +0.2491 f = +0.1191\r\n",
+      "T00 ERR ...   S =   89 Omega = +19.519116513732 eV  lamdba = +63.53 nm  = +25.1591  = +0.4968  = -6.1367\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0196 dy = -0.4357 dz = -0.2428 |d|^2 = +0.2491 f = +0.1191\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+6    : 89.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   90 Omega = +19.715914892807 eV  lamdba = +62.89 nm  = +25.7890  = +0.2633  = -6.3365\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0232 dy = +0.0088 dz = +0.0155 |d|^2 = +0.0009 f = +0.0004\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0232 dy = -0.0088 dz = -0.0155 |d|^2 = +0.0009 f = +0.0004\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+9    : 88.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   91 Omega = +19.812982932673 eV  lamdba = +62.59 nm  = +25.6717  = +0.5817  = -6.4404\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5028 dy = -0.1235 dz = +0.2060 |d|^2 = +0.3105 f = +0.1507\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5028 dy = +0.1235 dz = -0.2060 |d|^2 = +0.3105 f = +0.1507\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   92 Omega = +19.937306936555 eV  lamdba = +62.19 nm  = +25.9168  = +0.1874  = -6.1669\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0617 dy = -0.1065 dz = +0.0042 |d|^2 = +0.0152 f = +0.0074\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+12   : 81.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   93 Omega = +19.973429692380 eV  lamdba = +62.08 nm  = +26.3953  = +0.5587  = -6.9806\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.3574 dy = +0.0914 dz = -0.1517 |d|^2 = +0.1591 f = +0.0779\r\n",
+      "T00 ERR ...   S =   93 Omega = +19.973429692379 eV  lamdba = +62.08 nm  = +26.3953  = +0.5587  = -6.9806\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.3574 dy = -0.0914 dz = +0.1517 |d|^2 = +0.1591 f = +0.0779\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+10   : 86.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   94 Omega = +20.070715566548 eV  lamdba = +61.78 nm  = +25.6566  = +0.1807  = -5.7666\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0714 dy = +0.1117 dz = +0.0969 |d|^2 = +0.0269 f = +0.0132\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0714 dy = -0.1117 dz = -0.0969 |d|^2 = +0.0269 f = +0.0132\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   95 Omega = +20.134450706713 eV  lamdba = +61.59 nm  = +25.8790  = +0.4517  = -6.1962\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0129 dy = +0.3427 dz = +0.1842 |d|^2 = +0.1515 f = +0.0747\r\n",
@@ -4482,26 +4456,26 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1080 dy = -0.0372 dz = +0.0381 |d|^2 = +0.0145 f = +0.0072\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   97 Omega = +20.515749852788 eV  lamdba = +60.44 nm  = +26.8380  = +0.3199  = -6.6422\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1120 dy = +0.1115 dz = -0.2191 |d|^2 = +0.0730 f = +0.0367\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1120 dy = -0.1115 dz = +0.2191 |d|^2 = +0.0730 f = +0.0367\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+13   : 95.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   98 Omega = +20.551625149066 eV  lamdba = +60.34 nm  = +26.5521  = +0.6403  = -6.6408\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1019 dy = +0.2932 dz = +0.1384 |d|^2 = +0.1155 f = +0.0582\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+12   : 53.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   99 Omega = +20.588338335084 eV  lamdba = +60.23 nm  = +26.2491  = +0.6873  = -6.3481\r\n",
+      "T00 ERR ...   S =   99 Omega = +20.588338335085 eV  lamdba = +60.23 nm  = +26.2491  = +0.6873  = -6.3481\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0060 dy = -0.6637 dz = -0.3664 |d|^2 = +0.5748 f = +0.2899\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =  100 Omega = +20.614077112944 eV  lamdba = +60.15 nm  = +26.5955  = +0.2332  = -6.2146\r\n",
+      "T00 ERR ...   S =  100 Omega = +20.614077112945 eV  lamdba = +60.15 nm  = +26.5955  = +0.2332  = -6.2146\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0051 dy = -0.1405 dz = -0.1277 |d|^2 = +0.0361 f = +0.0182\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+13   : 59.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-16 5:18:26 BSE calculation took 7.313376802 seconds.\r\n",
-      "T00 ERR ... 2024-8-16 5:18:26 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-8-23 5:33:22 BSE calculation took 6.863865537 seconds.\r\n",
+      "T00 ERR ... 2024-8-23 5:33:22 GWBSE calculation finished \r\n",
       "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n",
       "T00 ERR ... No State found by tracker using last state: s1\r\n",
-      "T00 ERR ... 2024-8-16 5:18:26 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-8-16 5:18:26 Writing checkpoint to checkpoint_iter_1.hdf5"
+      "T00 ERR ... 2024-8-23 5:33:22 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-8-23 5:33:22 Writing checkpoint to checkpoint_iter_1.hdf5"
      ]
     },
     {
@@ -4537,10 +4511,10 @@
    "execution_count": 23,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:18:27.166074Z",
-     "iopub.status.busy": "2024-08-16T05:18:27.165466Z",
-     "iopub.status.idle": "2024-08-16T05:18:27.248395Z",
-     "shell.execute_reply": "2024-08-16T05:18:27.247914Z"
+     "iopub.execute_input": "2024-08-23T05:33:23.241963Z",
+     "iopub.status.busy": "2024-08-23T05:33:23.241746Z",
+     "iopub.status.idle": "2024-08-23T05:33:23.324042Z",
+     "shell.execute_reply": "2024-08-23T05:33:23.323543Z"
     }
    },
    "outputs": [],
@@ -4587,10 +4561,10 @@
    "execution_count": 24,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:18:27.251502Z",
-     "iopub.status.busy": "2024-08-16T05:18:27.251087Z",
-     "iopub.status.idle": "2024-08-16T05:18:27.563265Z",
-     "shell.execute_reply": "2024-08-16T05:18:27.562688Z"
+     "iopub.execute_input": "2024-08-23T05:33:23.326960Z",
+     "iopub.status.busy": "2024-08-23T05:33:23.326649Z",
+     "iopub.status.idle": "2024-08-23T05:33:23.635899Z",
+     "shell.execute_reply": "2024-08-23T05:33:23.635323Z"
     }
    },
    "outputs": [],
@@ -4608,10 +4582,10 @@
    "execution_count": 25,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:18:27.566145Z",
-     "iopub.status.busy": "2024-08-16T05:18:27.565766Z",
-     "iopub.status.idle": "2024-08-16T05:18:27.722251Z",
-     "shell.execute_reply": "2024-08-16T05:18:27.721531Z"
+     "iopub.execute_input": "2024-08-23T05:33:23.638737Z",
+     "iopub.status.busy": "2024-08-23T05:33:23.638296Z",
+     "iopub.status.idle": "2024-08-23T05:33:23.790524Z",
+     "shell.execute_reply": "2024-08-23T05:33:23.789910Z"
     }
    },
    "outputs": [
diff --git a/xtp-tutorials/geometry_optimization.html b/xtp-tutorials/geometry_optimization.html
index 25c6a4746..81018815e 100644
--- a/xtp-tutorials/geometry_optimization.html
+++ b/xtp-tutorials/geometry_optimization.html
@@ -222,7 +222,8 @@ 
Compute the forces
@@ -230,8 +231,18 @@ 
Compute the forces
 
- Using 2 threads
+
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
 ... ... Reading structure from CO.xyz
+

+
+

+

+

+

+
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
 

@@ -277,9 +288,6 @@ 
Compute the forces
-

-

-

-
-
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
 

@@ -311,8 +311,8 @@ 
Compute the forces
 
-array([[-3.51150220e-08, -3.51576546e-08,  3.19442265e-01],
-       [ 3.50510732e-08,  3.51292329e-08, -3.19442265e-01]])
+array([[-3.50794949e-08, -3.51434437e-08,  3.19442265e-01],
+       [ 3.51363383e-08,  3.52073926e-08, -3.19442265e-01]])

@@ -336,6 +336,9 @@

Geometry optimization
  Using 2 threads
 ... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml                    Step     Time          Energy         fmax
+GoodOldQuasiNewton:    0 05:34:16     -113.101204        0.3194
@@ -343,10 +346,8 @@

Geometry optimization 
-
-... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xml                    Step     Time          Energy         fmax
-GoodOldQuasiNewton:    0 05:19:20     -113.101204        0.3194
+ Using 2 threads
+... ... Reading structure from CO.xyz

@@ -354,7 +355,9 @@

Geometry optimization 
- Using 2 threads
+
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
 ... ... Reading structure from CO.xyz

@@ -364,9 +367,6 @@

Geometry optimization 
 
-... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xml Using 2 threads
-... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -379,6 +379,9 @@

Geometry optimization @@ -390,9 +393,6 @@

Geometry optimization @@ -406,8 +406,6 @@

Geometry optimization
@@ -415,7 +413,9 @@

Geometry optimization 
- Using 2 threads
+
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
 ... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -429,8 +429,7 @@ 
Geometry optimization

@@ -438,7 +437,8 @@

Geometry optimization 
-
+ Using 2 threads
+... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -486,7 +486,7 @@

Geometry optimization 
-Abs Gbar estimate 0.04277062912263929
+Abs Gbar estimate 0.04277062911883388

@@ -505,7 +505,7 @@

Geometry optimization
 
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    1 05:20:10     -113.098913        0.3194
+... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    1 05:35:06     -113.098913        0.3194

@@ -515,6 +515,14 @@

Geometry optimization
  Using 2 threads
 ... ... Reading structure from CO.xyz
+

+ +
+
+
+
+
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml Using 2 threads
 ... ... Reading structure from CO.xyz
@@ -530,7 +538,8 @@ 
Geometry optimization
@@ -538,8 +547,7 @@

Geometry optimization 
- Using 2 threads
-... ... Reading structure from CO.xyz
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml Using 2 threads
 ... ... Reading structure from CO.xyz
@@ -555,9 +563,6 @@ 
Geometry optimization

@@ -580,7 +585,8 @@

Geometry optimization
@@ -588,8 +594,7 @@

Geometry optimization 
- Using 2 threads
-... ... Reading structure from CO.xyz
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml Using 2 threads
 ... ... Reading structure from CO.xyz
@@ -613,7 +618,18 @@ 
Geometry optimization
+

+
+
+
+
+
+
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xmlenergies -113.09891342922342 -113.10120446793366
@@ -653,7 +669,7 @@

Geometry optimization 
-Abs Gbar estimate 0.10842867544612222
+Abs Gbar estimate 0.10842867543647502

@@ -663,6 +679,8 @@

Geometry optimization
  Using 2 threads
 ... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    2 05:35:56     -113.100204        0.1650

@@ -670,9 +688,8 @@

Geometry optimization 
-
-... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    2 05:21:00     -113.100204        0.1650
+ Using 2 threads
+... ... Reading structure from CO.xyz

@@ -680,8 +697,7 @@

Geometry optimization 
- Using 2 threads
-... ... Reading structure from CO.xyz
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -692,6 +708,7 @@

Geometry optimization 
  Using 2 threads
+... ... Reading structure from CO.xyz

@@ -700,9 +717,9 @@

Geometry optimization 
 
-... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xml
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz

@@ -710,8 +727,9 @@

Geometry optimization 
- Using 2 threads
-... ... Reading structure from CO.xyz
+
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml

@@ -719,9 +737,7 @@

Geometry optimization 
-
-... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xml Using 2 threads
+ Using 2 threads
 ... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -789,9 +805,6 @@ 
Geometry optimization
 
 
-... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xml Using 2 threads
-... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -804,7 +817,18 @@

Geometry optimization

+ +
+
+
+
+
+
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xmlenergies -113.10020359454822 -113.10120446793366
@@ -844,7 +868,7 @@

Geometry optimization 
-Abs Gbar estimate 0.15250769806720998
+Abs Gbar estimate 0.1525076980536409

@@ -853,6 +877,7 @@

Geometry optimization 
  Using 2 threads
+... ... Reading structure from CO.xyz

@@ -861,9 +886,8 @@

Geometry optimization 
 
-... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    3 05:21:52     -113.100741        0.1326
+... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    3 05:36:47     -113.100741        0.1326

@@ -873,11 +897,6 @@

Geometry optimization
  Using 2 threads
 ... ... Reading structure from CO.xyz
-... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xml Using 2 threads
-... ... Reading structure from CO.xyz
-... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xml

@@ -885,7 +904,9 @@

Geometry optimization 
- Using 2 threads
+
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
 ... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -923,8 +944,6 @@ 
Geometry optimization

@@ -932,13 +951,10 @@

Geometry optimization 
- Using 2 threads
-... ... Reading structure from CO.xyz
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml Using 2 threads
 ... ... Reading structure from CO.xyz
-... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xml

@@ -946,8 +962,7 @@

Geometry optimization 
- Using 2 threads
-... ... Reading structure from CO.xyz
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml Using 2 threads
 ... ... Reading structure from CO.xyz
@@ -971,7 +986,7 @@ 
Geometry optimization

@@ -979,7 +994,13 @@

Geometry optimization 
-reject step
+ Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml

@@ -987,7 +1008,10 @@

Geometry optimization 
-new radius 0.001531
+ Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xmlenergies -113.10074132944393 -113.10120446793366

@@ -995,7 +1019,7 @@

Geometry optimization 
-eigenvalues 20.00 20.00 20.00
+reject step

@@ -1003,7 +1027,7 @@

Geometry optimization 
-Corrected Newton step: abs(D) = 0.02
+new radius 0.001531

@@ -1011,7 +1035,7 @@

Geometry optimization 
-Abs Gbar estimate 0.1773597097862333
+eigenvalues 20.00 20.00 20.00

@@ -1019,8 +1043,7 @@

Geometry optimization 
- Using 2 threads
-... ... Reading structure from CO.xyz
+Corrected Newton step: abs(D) = 0.02

@@ -1028,9 +1051,7 @@

Geometry optimization 
-
-... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    4 05:22:42     -113.100982        0.1157
+Abs Gbar estimate 0.17735970977045312

@@ -1039,6 +1060,9 @@

Geometry optimization 
  Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    4 05:37:38     -113.100982        0.1157

@@ -1046,7 +1070,7 @@

Geometry optimization 
-
+ Using 2 threads
 ... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -1071,8 +1095,7 @@ 
Geometry optimization

@@ -1080,7 +1103,8 @@

Geometry optimization 
-
+ Using 2 threads
+... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml Using 2 threads
 ... ... Reading structure from CO.xyz
@@ -1096,6 +1120,9 @@ 
Geometry optimization

@@ -1107,7 +1134,8 @@

Geometry optimization
@@ -1115,8 +1143,7 @@

Geometry optimization 
- Using 2 threads
-... ... Reading structure from CO.xyz
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml Using 2 threads
 ... ... Reading structure from CO.xyz
@@ -1128,9 +1155,6 @@ 
Geometry optimization
 
 
-... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xml Using 2 threads
-... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -1143,8 +1167,7 @@

Geometry optimization

@@ -1152,9 +1175,10 @@

Geometry optimization 
-
+ Using 2 threads
+... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlenergies -113.1009823679656 -113.10120446793368
+... ... Writing output to CO_summary.xmlenergies -113.10098236796568 -113.10120446793366

@@ -1194,7 +1218,7 @@

Geometry optimization 
-Abs Gbar estimate 0.19048884058664878
+Abs Gbar estimate 0.19048884054565146

@@ -1213,7 +1237,7 @@

Geometry optimization
 
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    5 05:23:32     -113.101096        0.1070
+... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    5 05:38:28     -113.101096        0.1070

@@ -1223,6 +1247,14 @@

Geometry optimization
  Using 2 threads
 ... ... Reading structure from CO.xyz
+

+ +
+
+
+
+
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml Using 2 threads
 ... ... Reading structure from CO.xyz
@@ -1246,7 +1278,8 @@ 
Geometry optimization
@@ -1254,8 +1287,7 @@

Geometry optimization 
- Using 2 threads
-... ... Reading structure from CO.xyz
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -1268,8 +1300,7 @@

Geometry optimization

@@ -1277,7 +1308,8 @@

Geometry optimization 
-
+ Using 2 threads
+... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -1290,8 +1322,7 @@

Geometry optimization

@@ -1299,7 +1330,8 @@

Geometry optimization 
-
+ Using 2 threads
+... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -1326,8 +1358,7 @@

Geometry optimization

@@ -1335,9 +1366,10 @@

Geometry optimization 
-
+ Using 2 threads
+... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlenergies -113.1010958025799 -113.10120446793368
+... ... Writing output to CO_summary.xmlenergies -113.10109580257983 -113.10120446793366

@@ -1377,7 +1409,7 @@

Geometry optimization 
-Abs Gbar estimate 0.1972291872367522
+Abs Gbar estimate 0.19722918721920413

@@ -1396,7 +1428,7 @@

Geometry optimization
 
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    6 05:24:23     -113.101151        0.1026
+... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    6 05:39:19     -113.101151        0.1026

@@ -1406,6 +1438,9 @@

Geometry optimization
  Using 2 threads
 ... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz

@@ -1425,6 +1460,8 @@

Geometry optimization
  Using 2 threads
 ... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml

@@ -1432,9 +1469,18 @@

Geometry optimization 
-
+ Using 2 threads
+... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xml Using 2 threads
+... ... Writing output to CO_summary.xml
+
+

+
+
+
+
+
+ Using 2 threads
 ... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -1458,9 +1504,6 @@ 
Geometry optimization
 
 
-... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xml Using 2 threads
-... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -1495,9 +1538,6 @@

Geometry optimization

@@ -1520,7 +1560,7 @@

Geometry optimization
@@ -1536,7 +1576,7 @@

Geometry optimization 
-Energy prediction factor 1.3134242792403898
+Energy prediction factor 1.313424279351168

@@ -1544,7 +1584,7 @@

Geometry optimization 
-Force prediction factor 0.9871071542306924
+Force prediction factor 0.9871071542311567

@@ -1584,7 +1624,7 @@

Geometry optimization 
-Abs Gbar estimate 2.7369110631344083e-48
+Abs Gbar estimate 4.276423536147513e-50

@@ -1595,7 +1635,7 @@

Geometry optimization

@@ -1606,6 +1646,9 @@

Geometry optimization

@@ -1627,17 +1670,6 @@

Geometry optimization
  Using 2 threads
 ... ... Reading structure from CO.xyz
-... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xml Using 2 threads
-... ... Reading structure from CO.xyz
-
- -
-
-
-
-
-
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -1650,6 +1682,9 @@

Geometry optimization

@@ -1671,17 +1706,6 @@

Geometry optimization
  Using 2 threads
 ... ... Reading structure from CO.xyz
-... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xml Using 2 threads
-... ... Reading structure from CO.xyz
-
- -
-
-
-
-
-
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -1694,8 +1718,7 @@

Geometry optimization

@@ -1703,7 +1726,8 @@

Geometry optimization 
-
+ Using 2 threads
+... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml Using 2 threads
 ... ... Reading structure from CO.xyz
@@ -1719,7 +1743,7 @@ 
Geometry optimization

@@ -1735,7 +1759,7 @@

Geometry optimization 
-Energy prediction factor 0.9946121348769481
+Energy prediction factor 0.9946121498406919

@@ -1743,7 +1767,7 @@

Geometry optimization 
-Force prediction factor -188.69767257578332
+Force prediction factor -188.69767004871105

@@ -1783,7 +1807,7 @@

Geometry optimization 
-Abs Gbar estimate 0.019708724427050954
+Abs Gbar estimate 0.019708724425404257

@@ -1794,7 +1818,7 @@

Geometry optimization

@@ -1804,8 +1828,6 @@

Geometry optimization
  Using 2 threads
 ... ... Reading structure from CO.xyz
-... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xml

@@ -1813,8 +1835,7 @@

Geometry optimization 
- Using 2 threads
-... ... Reading structure from CO.xyz
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml Using 2 threads
 ... ... Reading structure from CO.xyz
@@ -1848,17 +1869,6 @@ 
Geometry optimization
  Using 2 threads
 ... ... Reading structure from CO.xyz
-... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xml Using 2 threads
-... ... Reading structure from CO.xyz
-
-

-
-
-
-
-
-
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -1896,6 +1906,9 @@

Geometry optimization

@@ -1918,7 +1931,10 @@

Geometry optimization 
-energies -113.1011777702902 -113.101163690112
+ Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xmlenergies -113.1011777702902 -113.10116369011206
@@ -1934,7 +1950,7 @@

Geometry optimization 
-Energy prediction factor 3.6533507592029224e-05
+Energy prediction factor 3.6529515083039144e-05

@@ -1942,7 +1958,7 @@

Geometry optimization 
-Force prediction factor 0.0010677094591579654
+Force prediction factor 0.0010676838932603863

@@ -1982,7 +1998,7 @@

Geometry optimization 
-Abs Gbar estimate 0.018835386894402166
+Abs Gbar estimate 0.018835386908769434

@@ -1991,6 +2007,7 @@

Geometry optimization 
  Using 2 threads
+... ... Reading structure from CO.xyz

@@ -1999,9 +2016,8 @@

Geometry optimization 
 
-... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    9 05:26:53     -113.101231        0.0993
+... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    9 05:41:49     -113.101231        0.0993

@@ -2011,6 +2027,17 @@

Geometry optimization
  Using 2 threads
 ... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
+

+ +
+
+
+
+
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -2037,8 +2064,7 @@

Geometry optimization

@@ -2046,7 +2072,8 @@

Geometry optimization 
-
+ Using 2 threads
+... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml Using 2 threads
 ... ... Reading structure from CO.xyz
@@ -2059,8 +2086,7 @@ 
Geometry optimization
 
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xml Using 2 threads
-... ... Reading structure from CO.xyz
+... ... Writing output to CO_summary.xml

@@ -2068,9 +2094,7 @@

Geometry optimization 
-
-... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xml Using 2 threads
+ Using 2 threads
 ... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -2084,7 +2108,8 @@ 
Geometry optimization

@@ -2092,8 +2117,7 @@

Geometry optimization 
- Using 2 threads
-... ... Reading structure from CO.xyz
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -2106,9 +2130,6 @@

Geometry optimization

@@ -2117,7 +2138,10 @@

Geometry optimization 
-energies -113.10123110034623 -113.1011777702902
+ Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xmlenergies -113.1012311003462 -113.1011777702902
@@ -2133,7 +2157,7 @@

Geometry optimization 
-Energy prediction factor 5.7842684507258824e-05
+Energy prediction factor 5.7841527284052674e-05

@@ -2141,7 +2165,7 @@

Geometry optimization 
-Force prediction factor 0.0024740302626458893
+Force prediction factor 0.0024740293665392174

@@ -2181,7 +2205,7 @@

Geometry optimization 
-Abs Gbar estimate 0.015655811302083288
+Abs Gbar estimate 0.015655811350978068

@@ -2191,8 +2215,6 @@

Geometry optimization
  Using 2 threads
 ... ... Reading structure from CO.xyz
-... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:   10 05:27:42     -113.101425        0.0970

@@ -2200,10 +2222,9 @@

Geometry optimization 
- Using 2 threads
-... ... Reading structure from CO.xyz
+
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xml
+... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:   10 05:42:38     -113.101425        0.0970

@@ -2213,6 +2234,14 @@

Geometry optimization
  Using 2 threads
 ... ... Reading structure from CO.xyz
+

+ +
+
+
+
+
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -2224,9 +2253,14 @@

Geometry optimization
  Using 2 threads
 ... ... Reading structure from CO.xyz
-... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xml Using 2 threads
-... ... Reading structure from CO.xyz
+

+ +
+
+
+
+
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -2238,6 +2272,14 @@

Geometry optimization
  Using 2 threads
 ... ... Reading structure from CO.xyz
+

+ +
+
+
+
+
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml Using 2 threads
 ... ... Reading structure from CO.xyz
@@ -2272,6 +2314,17 @@ 
Geometry optimization
+
+
+
+
+
+
+ Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml Using 2 threads
 ... ... Reading structure from CO.xyz
@@ -2285,11 +2338,19 @@

Geometry optimization

+ +
+
+
+
+
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
-
+
@@ -2297,7 +2358,26 @@

Geometry optimization

+
+
+
+
+
+
+ Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml
+
+
+
+
+
+
+
+ Using 2 threads
 ... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
diff --git a/xtp-tutorials/geometry_optimization.ipynb b/xtp-tutorials/geometry_optimization.ipynb
index 67140586a..377de4107 100644
--- a/xtp-tutorials/geometry_optimization.ipynb
+++ b/xtp-tutorials/geometry_optimization.ipynb
@@ -16,10 +16,10 @@
    "execution_count": 1,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:18:30.101636Z",
-     "iopub.status.busy": "2024-08-16T05:18:30.101422Z",
-     "iopub.status.idle": "2024-08-16T05:18:30.621173Z",
-     "shell.execute_reply": "2024-08-16T05:18:30.620687Z"
+     "iopub.execute_input": "2024-08-23T05:33:26.141730Z",
+     "iopub.status.busy": "2024-08-23T05:33:26.141532Z",
+     "iopub.status.idle": "2024-08-23T05:33:26.661637Z",
+     "shell.execute_reply": "2024-08-23T05:33:26.661043Z"
     }
    },
    "outputs": [],
@@ -44,10 +44,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:18:30.624543Z",
-     "iopub.status.busy": "2024-08-16T05:18:30.623911Z",
-     "iopub.status.idle": "2024-08-16T05:18:30.635335Z",
-     "shell.execute_reply": "2024-08-16T05:18:30.634902Z"
+     "iopub.execute_input": "2024-08-23T05:33:26.664951Z",
+     "iopub.status.busy": "2024-08-23T05:33:26.664499Z",
+     "iopub.status.idle": "2024-08-23T05:33:26.676436Z",
+     "shell.execute_reply": "2024-08-23T05:33:26.675906Z"
     }
    },
    "outputs": [],
@@ -75,10 +75,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:18:30.638135Z",
-     "iopub.status.busy": "2024-08-16T05:18:30.637668Z",
-     "iopub.status.idle": "2024-08-16T05:18:30.643234Z",
-     "shell.execute_reply": "2024-08-16T05:18:30.642824Z"
+     "iopub.execute_input": "2024-08-23T05:33:26.679177Z",
+     "iopub.status.busy": "2024-08-23T05:33:26.678927Z",
+     "iopub.status.idle": "2024-08-23T05:33:26.685079Z",
+     "shell.execute_reply": "2024-08-23T05:33:26.684667Z"
     }
    },
    "outputs": [],
@@ -115,10 +115,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:18:30.645706Z",
-     "iopub.status.busy": "2024-08-16T05:18:30.645325Z",
-     "iopub.status.idle": "2024-08-16T05:19:16.500372Z",
-     "shell.execute_reply": "2024-08-16T05:19:16.499726Z"
+     "iopub.execute_input": "2024-08-23T05:33:26.687487Z",
+     "iopub.status.busy": "2024-08-23T05:33:26.687294Z",
+     "iopub.status.idle": "2024-08-23T05:34:12.688558Z",
+     "shell.execute_reply": "2024-08-23T05:34:12.687971Z"
     }
    },
    "outputs": [
@@ -159,15 +159,25 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml"
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      " Using 2 threads\n",
-      "... ... Reading structure from CO.xyz\n",
+      "\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
      ]
@@ -209,9 +219,6 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml Using 2 threads\n",
-      "... ... Reading structure from CO.xyz\n",
-      "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
      ]
     },
@@ -223,14 +230,7 @@
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
-      "... ... Reading structure from CO.xyz"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\n",
+      "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
      ]
@@ -238,8 +238,8 @@
     {
      "data": {
       "text/plain": [
-       "array([[-3.51150220e-08, -3.51576546e-08,  3.19442265e-01],\n",
-       "       [ 3.50510732e-08,  3.51292329e-08, -3.19442265e-01]])"
+       "array([[-3.50794949e-08, -3.51434437e-08,  3.19442265e-01],\n",
+       "       [ 3.51363383e-08,  3.52073926e-08, -3.19442265e-01]])"
       ]
      },
      "execution_count": 4,
@@ -265,10 +265,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-16T05:19:16.503122Z",
-     "iopub.status.busy": "2024-08-16T05:19:16.502920Z",
-     "iopub.status.idle": "2024-08-16T05:28:28.215194Z",
-     "shell.execute_reply": "2024-08-16T05:28:28.214630Z"
+     "iopub.execute_input": "2024-08-23T05:34:12.691290Z",
+     "iopub.status.busy": "2024-08-23T05:34:12.690890Z",
+     "iopub.status.idle": "2024-08-23T05:43:24.052237Z",
+     "shell.execute_reply": "2024-08-23T05:43:24.051666Z"
     }
    },
    "outputs": [
@@ -277,24 +277,27 @@
      "output_type": "stream",
      "text": [
       " Using 2 threads\n",
-      "... ... Reading structure from CO.xyz"
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml                    Step     Time          Energy         fmax\n",
+      "GoodOldQuasiNewton:    0 05:34:16     -113.101204        0.3194\n"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "\n",
-      "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml                    Step     Time          Energy         fmax\n",
-      "GoodOldQuasiNewton:    0 05:19:20     -113.101204        0.3194\n"
+      " Using 2 threads\n",
+      "... ... Reading structure from CO.xyz"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      " Using 2 threads\n",
+      "\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz"
      ]
     },
@@ -304,9 +307,6 @@
      "text": [
       "\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml Using 2 threads\n",
-      "... ... Reading structure from CO.xyz\n",
-      "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
      ]
     },
@@ -317,6 +317,9 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
      ]
     },
@@ -327,9 +330,6 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml Using 2 threads\n",
-      "... ... Reading structure from CO.xyz\n",
-      "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
      ]
     },
@@ -341,16 +341,16 @@
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
-      "... ... Reading structure from CO.xyz\n",
-      "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml"
+      "... ... Reading structure from CO.xyz"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      " Using 2 threads\n",
+      "\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
@@ -363,15 +363,15 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml Using 2 threads\n",
-      "... ... Reading structure from CO.xyz"
+      "... ... Writing output to CO_summary.xml"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "\n",
+      " Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
      ]
@@ -414,7 +414,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "Abs Gbar estimate 0.04277062912263929\n"
+      "Abs Gbar estimate 0.04277062911883388\n"
      ]
     },
     {
@@ -431,7 +431,7 @@
      "text": [
       "\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    1 05:20:10     -113.098913        0.3194\n"
+      "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    1 05:35:06     -113.098913        0.3194\n"
      ]
     },
     {
@@ -439,7 +439,14 @@
      "output_type": "stream",
      "text": [
       " Using 2 threads\n",
-      "... ... Reading structure from CO.xyz\n",
+      "... ... Reading structure from CO.xyz"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
@@ -454,15 +461,15 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml"
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      " Using 2 threads\n",
-      "... ... Reading structure from CO.xyz\n",
+      "\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
@@ -477,9 +484,6 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml Using 2 threads\n",
-      "... ... Reading structure from CO.xyz\n",
-      "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
      ]
     },
@@ -500,15 +504,15 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml"
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      " Using 2 threads\n",
-      "... ... Reading structure from CO.xyz\n",
+      "\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz"
@@ -530,7 +534,17 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlenergies -113.09891342922342 -113.10120446793368\n"
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xmlenergies -113.09891342922342 -113.10120446793366\n"
      ]
     },
     {
@@ -565,7 +579,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "Abs Gbar estimate 0.10842867544612222\n"
+      "Abs Gbar estimate 0.10842867543647502\n"
      ]
     },
     {
@@ -573,24 +587,24 @@
      "output_type": "stream",
      "text": [
       " Using 2 threads\n",
-      "... ... Reading structure from CO.xyz"
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    2 05:35:56     -113.100204        0.1650\n"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "\n",
-      "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    2 05:21:00     -113.100204        0.1650\n"
+      " Using 2 threads\n",
+      "... ... Reading structure from CO.xyz"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      " Using 2 threads\n",
-      "... ... Reading structure from CO.xyz\n",
+      "\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
      ]
@@ -599,7 +613,8 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      " Using 2 threads"
+      " Using 2 threads\n",
+      "... ... Reading structure from CO.xyz"
      ]
     },
     {
@@ -607,26 +622,25 @@
      "output_type": "stream",
      "text": [
       "\n",
-      "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml"
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      " Using 2 threads\n",
-      "... ... Reading structure from CO.xyz"
+      "\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "\n",
-      "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
@@ -689,9 +703,6 @@
      "text": [
       "\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml Using 2 threads\n",
-      "... ... Reading structure from CO.xyz\n",
-      "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
      ]
     },
@@ -702,7 +713,17 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlenergies -113.10020359454816 -113.10120446793368\n"
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xmlenergies -113.10020359454822 -113.10120446793366\n"
      ]
     },
     {
@@ -737,14 +758,15 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "Abs Gbar estimate 0.15250769806720998\n"
+      "Abs Gbar estimate 0.1525076980536409\n"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      " Using 2 threads"
+      " Using 2 threads\n",
+      "... ... Reading structure from CO.xyz"
      ]
     },
     {
@@ -752,9 +774,8 @@
      "output_type": "stream",
      "text": [
       "\n",
-      "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    3 05:21:52     -113.100741        0.1326\n"
+      "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    3 05:36:47     -113.100741        0.1326\n"
      ]
     },
     {
@@ -762,19 +783,16 @@
      "output_type": "stream",
      "text": [
       " Using 2 threads\n",
-      "... ... Reading structure from CO.xyz\n",
-      "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml Using 2 threads\n",
-      "... ... Reading structure from CO.xyz\n",
-      "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml"
+      "... ... Reading structure from CO.xyz"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      " Using 2 threads\n",
+      "\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
@@ -808,30 +826,24 @@
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
-      "... ... Reading structure from CO.xyz\n",
-      "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml"
+      "... ... Reading structure from CO.xyz"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      " Using 2 threads\n",
-      "... ... Reading structure from CO.xyz\n",
+      "\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
-      "... ... Reading structure from CO.xyz\n",
-      "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml"
+      "... ... Reading structure from CO.xyz"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      " Using 2 threads\n",
-      "... ... Reading structure from CO.xyz\n",
+      "\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz"
@@ -853,73 +865,82 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlenergies -113.1007413294439 -113.10120446793368\n"
+      "... ... Writing output to CO_summary.xml"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "reject step\n"
+      " Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "new radius 0.001531 \n"
+      " Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xmlenergies -113.10074132944393 -113.10120446793366\n"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "eigenvalues 20.00 20.00 20.00 \n"
+      "reject step\n"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "Corrected Newton step: abs(D) = 0.02 \n"
+      "new radius 0.001531 \n"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "Abs Gbar estimate 0.1773597097862333\n"
+      "eigenvalues 20.00 20.00 20.00 \n"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      " Using 2 threads\n",
-      "... ... Reading structure from CO.xyz"
+      "Corrected Newton step: abs(D) = 0.02 \n"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "\n",
-      "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    4 05:22:42     -113.100982        0.1157\n"
+      "Abs Gbar estimate 0.17735970977045312\n"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      " Using 2 threads"
+      " Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    4 05:37:38     -113.100982        0.1157\n"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "\n",
+      " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
@@ -942,15 +963,15 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml Using 2 threads\n",
-      "... ... Reading structure from CO.xyz"
+      "... ... Writing output to CO_summary.xml"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "\n",
+      " Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
@@ -965,6 +986,9 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
      ]
     },
@@ -975,15 +999,15 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml"
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      " Using 2 threads\n",
-      "... ... Reading structure from CO.xyz\n",
+      "\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz"
@@ -995,9 +1019,6 @@
      "text": [
       "\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml Using 2 threads\n",
-      "... ... Reading structure from CO.xyz\n",
-      "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
      ]
     },
@@ -1008,17 +1029,17 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml Using 2 threads\n",
-      "... ... Reading structure from CO.xyz"
+      "... ... Writing output to CO_summary.xml"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "\n",
+      " Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlenergies -113.1009823679656 -113.10120446793368\n"
+      "... ... Writing output to CO_summary.xmlenergies -113.10098236796568 -113.10120446793366\n"
      ]
     },
     {
@@ -1053,7 +1074,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "Abs Gbar estimate 0.19048884058664878\n"
+      "Abs Gbar estimate 0.19048884054565146\n"
      ]
     },
     {
@@ -1070,7 +1091,7 @@
      "text": [
       "\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    5 05:23:32     -113.101096        0.1070\n"
+      "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    5 05:38:28     -113.101096        0.1070\n"
      ]
     },
     {
@@ -1078,7 +1099,14 @@
      "output_type": "stream",
      "text": [
       " Using 2 threads\n",
-      "... ... Reading structure from CO.xyz\n",
+      "... ... Reading structure from CO.xyz"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz"
@@ -1100,15 +1128,15 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml"
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      " Using 2 threads\n",
-      "... ... Reading structure from CO.xyz\n",
+      "\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
      ]
@@ -1120,15 +1148,15 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml Using 2 threads\n",
-      "... ... Reading structure from CO.xyz"
+      "... ... Writing output to CO_summary.xml"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "\n",
+      " Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
      ]
@@ -1140,15 +1168,15 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml Using 2 threads\n",
-      "... ... Reading structure from CO.xyz"
+      "... ... Writing output to CO_summary.xml"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "\n",
+      " Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
      ]
@@ -1173,17 +1201,17 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml Using 2 threads\n",
-      "... ... Reading structure from CO.xyz"
+      "... ... Writing output to CO_summary.xml"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "\n",
+      " Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlenergies -113.1010958025799 -113.10120446793368\n"
+      "... ... Writing output to CO_summary.xmlenergies -113.10109580257983 -113.10120446793366\n"
      ]
     },
     {
@@ -1218,7 +1246,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "Abs Gbar estimate 0.1972291872367522\n"
+      "Abs Gbar estimate 0.19722918721920413\n"
      ]
     },
     {
@@ -1235,7 +1263,7 @@
      "text": [
       "\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    6 05:24:23     -113.101151        0.1026\n"
+      "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    6 05:39:19     -113.101151        0.1026\n"
      ]
     },
     {
@@ -1243,6 +1271,9 @@
      "output_type": "stream",
      "text": [
       " Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz"
      ]
     },
@@ -1260,16 +1291,26 @@
      "output_type": "stream",
      "text": [
       " Using 2 threads\n",
-      "... ... Reading structure from CO.xyz"
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "\n",
+      " Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Writing output to CO_summary.xml"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
@@ -1292,9 +1333,6 @@
      "text": [
       "\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml Using 2 threads\n",
-      "... ... Reading structure from CO.xyz\n",
-      "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
      ]
     },
@@ -1325,9 +1363,6 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml Using 2 threads\n",
-      "... ... Reading structure from CO.xyz\n",
-      "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
      ]
     },
@@ -1348,7 +1383,7 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlenergies -113.1011507349911 -113.10120446793368\n"
+      "... ... Writing output to CO_summary.xmlenergies -113.10115073499105 -113.10120446793366\n"
      ]
     },
     {
@@ -1362,14 +1397,14 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "Energy prediction factor 1.3134242792403898\n"
+      "Energy prediction factor 1.313424279351168\n"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "Force prediction factor 0.9871071542306924\n"
+      "Force prediction factor 0.9871071542311567\n"
      ]
     },
     {
@@ -1404,7 +1439,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "Abs Gbar estimate 2.7369110631344083e-48\n"
+      "Abs Gbar estimate 4.276423536147513e-50\n"
      ]
     },
     {
@@ -1414,7 +1449,7 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    7 05:25:13     -113.101164        0.1004\n"
+      "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    7 05:40:09     -113.101164        0.1004\n"
      ]
     },
     {
@@ -1424,6 +1459,9 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
      ]
     },
@@ -1444,16 +1482,6 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml Using 2 threads\n",
-      "... ... Reading structure from CO.xyz"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\n",
-      "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
      ]
     },
@@ -1464,6 +1492,9 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
      ]
     },
@@ -1484,16 +1515,6 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml Using 2 threads\n",
-      "... ... Reading structure from CO.xyz"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\n",
-      "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
      ]
     },
@@ -1504,15 +1525,15 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml Using 2 threads\n",
-      "... ... Reading structure from CO.xyz"
+      "... ... Writing output to CO_summary.xml"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "\n",
+      " Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
@@ -1527,7 +1548,7 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlenergies -113.101163690112 -113.1011507349911\n"
+      "... ... Writing output to CO_summary.xmlenergies -113.10116369011206 -113.10115073499105\n"
      ]
     },
     {
@@ -1541,14 +1562,14 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "Energy prediction factor 0.9946121348769481\n"
+      "Energy prediction factor 0.9946121498406919\n"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "Force prediction factor -188.69767257578332\n"
+      "Force prediction factor -188.69767004871105\n"
      ]
     },
     {
@@ -1583,7 +1604,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "Abs Gbar estimate 0.019708724427050954\n"
+      "Abs Gbar estimate 0.019708724425404257\n"
      ]
     },
     {
@@ -1593,7 +1614,7 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    8 05:26:03     -113.101178        0.0998\n"
+      "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    8 05:40:59     -113.101178        0.0998\n"
      ]
     },
     {
@@ -1601,17 +1622,14 @@
      "output_type": "stream",
      "text": [
       " Using 2 threads\n",
-      "... ... Reading structure from CO.xyz\n",
-      "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml"
+      "... ... Reading structure from CO.xyz"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      " Using 2 threads\n",
-      "... ... Reading structure from CO.xyz\n",
+      "\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz"
@@ -1643,16 +1661,6 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml Using 2 threads\n",
-      "... ... Reading structure from CO.xyz"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\n",
-      "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
      ]
     },
@@ -1686,6 +1694,9 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
      ]
     },
@@ -1706,7 +1717,10 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "energies -113.1011777702902 -113.101163690112\n"
+      " Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xmlenergies -113.1011777702902 -113.10116369011206\n"
      ]
     },
     {
@@ -1720,14 +1734,14 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "Energy prediction factor 3.6533507592029224e-05\n"
+      "Energy prediction factor 3.6529515083039144e-05\n"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "Force prediction factor 0.0010677094591579654\n"
+      "Force prediction factor 0.0010676838932603863\n"
      ]
     },
     {
@@ -1762,14 +1776,15 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "Abs Gbar estimate 0.018835386894402166\n"
+      "Abs Gbar estimate 0.018835386908769434\n"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      " Using 2 threads"
+      " Using 2 threads\n",
+      "... ... Reading structure from CO.xyz"
      ]
     },
     {
@@ -1777,9 +1792,8 @@
      "output_type": "stream",
      "text": [
       "\n",
-      "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    9 05:26:53     -113.101231        0.0993\n"
+      "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    9 05:41:49     -113.101231        0.0993\n"
      ]
     },
     {
@@ -1789,6 +1803,16 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\n",
+      "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
      ]
     },
@@ -1812,15 +1836,15 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml Using 2 threads\n",
-      "... ... Reading structure from CO.xyz"
+      "... ... Writing output to CO_summary.xml"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "\n",
+      " Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz"
@@ -1832,17 +1856,14 @@
      "text": [
       "\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml Using 2 threads\n",
-      "... ... Reading structure from CO.xyz"
+      "... ... Writing output to CO_summary.xml"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "\n",
-      "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
@@ -1855,15 +1876,15 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml"
+      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      " Using 2 threads\n",
-      "... ... Reading structure from CO.xyz\n",
+      "\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
      ]
@@ -1875,9 +1896,6 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml Using 2 threads\n",
-      "... ... Reading structure from CO.xyz\n",
-      "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
      ]
     },
@@ -1885,7 +1903,10 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "energies -113.10123110034623 -113.1011777702902\n"
+      " Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xmlenergies -113.1012311003462 -113.1011777702902\n"
      ]
     },
     {
@@ -1899,14 +1920,14 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "Energy prediction factor 5.7842684507258824e-05\n"
+      "Energy prediction factor 5.7841527284052674e-05\n"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "Force prediction factor 0.0024740302626458893\n"
+      "Force prediction factor 0.0024740293665392174\n"
      ]
     },
     {
@@ -1941,7 +1962,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "Abs Gbar estimate 0.015655811302083288\n"
+      "Abs Gbar estimate 0.015655811350978068\n"
      ]
     },
     {
@@ -1949,19 +1970,16 @@
      "output_type": "stream",
      "text": [
       " Using 2 threads\n",
-      "... ... Reading structure from CO.xyz\n",
-      "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:   10 05:27:42     -113.101425        0.0970\n"
+      "... ... Reading structure from CO.xyz"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      " Using 2 threads\n",
-      "... ... Reading structure from CO.xyz\n",
+      "\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml"
+      "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:   10 05:42:38     -113.101425        0.0970\n"
      ]
     },
     {
@@ -1969,7 +1987,14 @@
      "output_type": "stream",
      "text": [
       " Using 2 threads\n",
-      "... ... Reading structure from CO.xyz\n",
+      "... ... Reading structure from CO.xyz"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
      ]
@@ -1979,10 +2004,14 @@
      "output_type": "stream",
      "text": [
       " Using 2 threads\n",
-      "... ... Reading structure from CO.xyz\n",
-      "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml Using 2 threads\n",
-      "... ... Reading structure from CO.xyz\n",
+      "... ... Reading structure from CO.xyz"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
      ]
@@ -1992,7 +2021,14 @@
      "output_type": "stream",
      "text": [
       " Using 2 threads\n",
-      "... ... Reading structure from CO.xyz\n",
+      "... ... Reading structure from CO.xyz"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
       "... ... Reading structure from CO.xyz"
@@ -2017,6 +2053,16 @@
       "... ... Writing output to CO_summary.xml"
      ]
     },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      " Using 2 threads\n",
+      "... ... Reading structure from CO.xyz\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml"
+     ]
+    },
     {
      "name": "stdout",
      "output_type": "stream",
@@ -2035,6 +2081,23 @@
       "\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Reading structure from CO.xyz"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\n",
+      "... ... Saving data to CO.orb\n",
+      "... ... Writing output to CO_summary.xml"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
@@ -2047,7 +2110,14 @@
       " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
-      "... ... Writing output to CO_summary.xml Using 2 threads\n",
+      "... ... Writing output to CO_summary.xml"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      " Using 2 threads\n",
       "... ... Reading structure from CO.xyz\n",
       "... ... Saving data to CO.orb\n",
       "... ... Writing output to CO_summary.xml"
diff --git a/xtp-tutorials/single_point.html b/xtp-tutorials/single_point.html
index 646a1f890..27c782d6c 100644
--- a/xtp-tutorials/single_point.html
+++ b/xtp-tutorials/single_point.html
@@ -213,7 +213,7 @@ 
Run the calcuation
 
--113.00304600751406
+-113.00304600751414

diff --git a/xtp-tutorials/single_point.ipynb b/xtp-tutorials/single_point.ipynb index 1d2c58a65..03f15f3c1 100644 --- a/xtp-tutorials/single_point.ipynb +++ b/xtp-tutorials/single_point.ipynb @@ -16,10 +16,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:28:30.726498Z", - "iopub.status.busy": "2024-08-16T05:28:30.726303Z", - "iopub.status.idle": "2024-08-16T05:28:31.144555Z", - "shell.execute_reply": "2024-08-16T05:28:31.143930Z" + "iopub.execute_input": "2024-08-23T05:43:26.581769Z", + "iopub.status.busy": "2024-08-23T05:43:26.581578Z", + "iopub.status.idle": "2024-08-23T05:43:26.999298Z", + "shell.execute_reply": "2024-08-23T05:43:26.998647Z" } }, "outputs": [], @@ -42,10 +42,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:28:31.148187Z", - "iopub.status.busy": "2024-08-16T05:28:31.147608Z", - "iopub.status.idle": "2024-08-16T05:28:31.151214Z", - "shell.execute_reply": "2024-08-16T05:28:31.150613Z" + "iopub.execute_input": "2024-08-23T05:43:27.002683Z", + "iopub.status.busy": "2024-08-23T05:43:27.002113Z", + "iopub.status.idle": "2024-08-23T05:43:27.005602Z", + "shell.execute_reply": "2024-08-23T05:43:27.004977Z" } }, "outputs": [], @@ -69,10 +69,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:28:31.153718Z", - "iopub.status.busy": "2024-08-16T05:28:31.153346Z", - "iopub.status.idle": "2024-08-16T05:28:31.158668Z", - "shell.execute_reply": "2024-08-16T05:28:31.158152Z" + "iopub.execute_input": "2024-08-23T05:43:27.008262Z", + "iopub.status.busy": "2024-08-23T05:43:27.007896Z", + "iopub.status.idle": "2024-08-23T05:43:27.013222Z", + "shell.execute_reply": "2024-08-23T05:43:27.012811Z" } }, "outputs": [], @@ -94,10 +94,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:28:31.161549Z", - "iopub.status.busy": "2024-08-16T05:28:31.161096Z", - "iopub.status.idle": "2024-08-16T05:28:31.163960Z", - "shell.execute_reply": "2024-08-16T05:28:31.163483Z" + "iopub.execute_input": "2024-08-23T05:43:27.015743Z", + "iopub.status.busy": "2024-08-23T05:43:27.015412Z", + "iopub.status.idle": "2024-08-23T05:43:27.018116Z", + "shell.execute_reply": "2024-08-23T05:43:27.017549Z" } }, "outputs": [], @@ -118,10 +118,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:28:31.166196Z", - "iopub.status.busy": "2024-08-16T05:28:31.166009Z", - "iopub.status.idle": "2024-08-16T05:28:31.168838Z", - "shell.execute_reply": "2024-08-16T05:28:31.167961Z" + "iopub.execute_input": "2024-08-23T05:43:27.020536Z", + "iopub.status.busy": "2024-08-23T05:43:27.020347Z", + "iopub.status.idle": "2024-08-23T05:43:27.023239Z", + "shell.execute_reply": "2024-08-23T05:43:27.022635Z" } }, "outputs": [], @@ -143,10 +143,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:28:31.171373Z", - "iopub.status.busy": "2024-08-16T05:28:31.171049Z", - "iopub.status.idle": "2024-08-16T05:28:31.173680Z", - "shell.execute_reply": "2024-08-16T05:28:31.172997Z" + "iopub.execute_input": "2024-08-23T05:43:27.025765Z", + "iopub.status.busy": "2024-08-23T05:43:27.025414Z", + "iopub.status.idle": "2024-08-23T05:43:27.028088Z", + "shell.execute_reply": "2024-08-23T05:43:27.027448Z" } }, "outputs": [], @@ -166,10 +166,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:28:31.176147Z", - "iopub.status.busy": "2024-08-16T05:28:31.175798Z", - "iopub.status.idle": "2024-08-16T05:28:35.240916Z", - "shell.execute_reply": "2024-08-16T05:28:35.240340Z" + "iopub.execute_input": "2024-08-23T05:43:27.030565Z", + "iopub.status.busy": "2024-08-23T05:43:27.030377Z", + "iopub.status.idle": "2024-08-23T05:43:31.056414Z", + "shell.execute_reply": "2024-08-23T05:43:31.055822Z" } }, "outputs": [ @@ -186,7 +186,7 @@ { "data": { "text/plain": [ - "-113.00304600751406" + "-113.00304600751414" ] }, "execution_count": 7, @@ -212,10 +212,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2024-08-16T05:28:35.274052Z", - "iopub.status.busy": "2024-08-16T05:28:35.273533Z", - "iopub.status.idle": "2024-08-16T05:28:35.463162Z", - "shell.execute_reply": "2024-08-16T05:28:35.462413Z" + "iopub.execute_input": "2024-08-23T05:43:31.089796Z", + "iopub.status.busy": "2024-08-23T05:43:31.089444Z", + "iopub.status.idle": "2024-08-23T05:43:31.279905Z", + "shell.execute_reply": "2024-08-23T05:43:31.279141Z" } }, "outputs": [