diff --git a/.doctrees/environment.pickle b/.doctrees/environment.pickle index b947b250..f5d063ff 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 a1f204cd..f9237d55 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": "2024-10-17T00:47:29.196160Z", - "iopub.status.busy": "2024-10-17T00:47:29.195972Z", - "iopub.status.idle": "2024-10-17T00:47:29.325493Z", - "shell.execute_reply": "2024-10-17T00:47:29.324973Z" + "iopub.execute_input": "2024-10-18T05:15:45.731436Z", + "iopub.status.busy": "2024-10-18T05:15:45.730993Z", + "iopub.status.idle": "2024-10-18T05:15:45.860282Z", + "shell.execute_reply": "2024-10-18T05:15:45.859797Z" } }, "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_tools, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\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": "2024-10-17T00:47:29.328420Z", - "iopub.status.busy": "2024-10-17T00:47:29.328218Z", - "iopub.status.idle": "2024-10-17T00:47:34.193637Z", - "shell.execute_reply": "2024-10-17T00:47:34.192932Z" + "iopub.execute_input": "2024-10-18T05:15:45.862964Z", + "iopub.status.busy": "2024-10-18T05:15:45.862773Z", + "iopub.status.idle": "2024-10-18T05:15:50.746509Z", + "shell.execute_reply": "2024-10-18T05:15:50.745923Z" } }, "outputs": [], @@ -142,10 +142,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:47:34.197304Z", - "iopub.status.busy": "2024-10-17T00:47:34.196950Z", - "iopub.status.idle": "2024-10-17T00:47:34.431238Z", - "shell.execute_reply": "2024-10-17T00:47:34.430644Z" + "iopub.execute_input": "2024-10-18T05:15:50.749521Z", + "iopub.status.busy": "2024-10-18T05:15:50.749327Z", + "iopub.status.idle": "2024-10-18T05:15:50.982165Z", + "shell.execute_reply": "2024-10-18T05:15:50.981681Z" } }, "outputs": [ @@ -175,10 +175,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:47:34.433931Z", - "iopub.status.busy": "2024-10-17T00:47:34.433744Z", - "iopub.status.idle": "2024-10-17T00:47:34.544773Z", - "shell.execute_reply": "2024-10-17T00:47:34.544176Z" + "iopub.execute_input": "2024-10-18T05:15:50.984669Z", + "iopub.status.busy": "2024-10-18T05:15:50.984489Z", + "iopub.status.idle": "2024-10-18T05:15:51.094691Z", + "shell.execute_reply": "2024-10-18T05:15:51.094129Z" } }, "outputs": [ @@ -222,10 +222,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:47:34.547575Z", - "iopub.status.busy": "2024-10-17T00:47:34.547384Z", - "iopub.status.idle": "2024-10-17T00:47:34.658341Z", - "shell.execute_reply": "2024-10-17T00:47:34.657716Z" + "iopub.execute_input": "2024-10-18T05:15:51.097508Z", + "iopub.status.busy": "2024-10-18T05:15:51.097315Z", + "iopub.status.idle": "2024-10-18T05:15:51.206975Z", + "shell.execute_reply": "2024-10-18T05:15:51.206403Z" } }, "outputs": [ @@ -254,10 +254,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:47:34.661116Z", - "iopub.status.busy": "2024-10-17T00:47:34.660929Z", - "iopub.status.idle": "2024-10-17T00:47:39.062534Z", - "shell.execute_reply": "2024-10-17T00:47:39.061942Z" + "iopub.execute_input": "2024-10-18T05:15:51.209413Z", + "iopub.status.busy": "2024-10-18T05:15:51.209073Z", + "iopub.status.idle": "2024-10-18T05:15:55.572405Z", + "shell.execute_reply": "2024-10-18T05:15:55.571814Z" } }, "outputs": [], @@ -285,10 +285,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:47:39.065918Z", - "iopub.status.busy": "2024-10-17T00:47:39.065460Z", - "iopub.status.idle": "2024-10-17T00:47:41.738279Z", - "shell.execute_reply": "2024-10-17T00:47:41.737671Z" + "iopub.execute_input": "2024-10-18T05:15:55.575546Z", + "iopub.status.busy": "2024-10-18T05:15:55.575340Z", + "iopub.status.idle": "2024-10-18T05:15:58.239964Z", + "shell.execute_reply": "2024-10-18T05:15:58.239389Z" } }, "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_tools, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing tool\r\n", "... partialcharges Evaluating tool\r\n", @@ -317,8 +317,8 @@ "output_type": "stream", "text": [ "\r\n", - "... ... 2024-10-17 0:47:39 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n", - "... ... 2024-10-17 0:47:39 Calculating ESP at CHELPG grid points" + "... ... 2024-10-18 5:15:55 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n", + "... ... 2024-10-18 5:15:55 Calculating ESP at CHELPG grid points" ] }, { @@ -326,8 +326,8 @@ "output_type": "stream", "text": [ "\r\n", - "... ... 2024-10-17 0:47:41 Netcharge constrained to 0\r\n", - "... ... Sum of fitted charges: 2.41716e-14\r\n", + "... ... 2024-10-18 5:15:58 Netcharge constrained to 0\r\n", + "... ... Sum of fitted charges: 2.42167e-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": "2024-10-17T00:47:41.741137Z", - "iopub.status.busy": "2024-10-17T00:47:41.740768Z", - "iopub.status.idle": "2024-10-17T00:47:41.877996Z", - "shell.execute_reply": "2024-10-17T00:47:41.877328Z" + "iopub.execute_input": "2024-10-18T05:15:58.242830Z", + "iopub.status.busy": "2024-10-18T05:15:58.242447Z", + "iopub.status.idle": "2024-10-18T05:15:58.376024Z", + "shell.execute_reply": "2024-10-18T05:15:58.375525Z" } }, "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_tools, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\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": "2024-10-17T00:47:41.881060Z", - "iopub.status.busy": "2024-10-17T00:47:41.880853Z", - "iopub.status.idle": "2024-10-17T00:47:43.647642Z", - "shell.execute_reply": "2024-10-17T00:47:43.646970Z" + "iopub.execute_input": "2024-10-18T05:15:58.379080Z", + "iopub.status.busy": "2024-10-18T05:15:58.378630Z", + "iopub.status.idle": "2024-10-18T05:16:00.112072Z", + "shell.execute_reply": "2024-10-18T05:16:00.111410Z" } }, "outputs": [ @@ -426,16 +426,16 @@ "name": "stdout", "output_type": "stream", "text": [ - "Requirement already satisfied: seaborn in /usr/lib/python3.12/site-packages (0.13.2)\r\n" + "Requirement already satisfied: seaborn in /usr/lib/python3.12/site-packages (0.13.2)\r\n", + "Requirement already satisfied: numpy!=1.24.0,>=1.20 in /usr/lib64/python3.12/site-packages (from seaborn) (1.26.4)\r\n", + "Requirement already satisfied: pandas>=1.2 in /usr/lib64/python3.12/site-packages (from seaborn) (2.2.1)\r\n", + "Requirement already satisfied: matplotlib!=3.6.1,>=3.4 in /usr/lib64/python3.12/site-packages (from seaborn) (3.8.4)\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Requirement already satisfied: numpy!=1.24.0,>=1.20 in /usr/lib64/python3.12/site-packages (from seaborn) (1.26.4)\r\n", - "Requirement already satisfied: pandas>=1.2 in /usr/lib64/python3.12/site-packages (from seaborn) (2.2.1)\r\n", - "Requirement already satisfied: matplotlib!=3.6.1,>=3.4 in /usr/lib64/python3.12/site-packages (from seaborn) (3.8.4)\r\n", "Requirement already satisfied: contourpy>=1.0.1 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (1.2.0)\r\n", "Requirement already satisfied: cycler>=0.10 in /usr/lib/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (0.11.0)\r\n", "Requirement already satisfied: fonttools>=4.22.0 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (4.50.0)\r\n", @@ -470,10 +470,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:47:43.651208Z", - "iopub.status.busy": "2024-10-17T00:47:43.650807Z", - "iopub.status.idle": "2024-10-17T00:47:44.700428Z", - "shell.execute_reply": "2024-10-17T00:47:44.699816Z" + "iopub.execute_input": "2024-10-18T05:16:00.115476Z", + "iopub.status.busy": "2024-10-18T05:16:00.115038Z", + "iopub.status.idle": "2024-10-18T05:16:01.143989Z", + "shell.execute_reply": "2024-10-18T05:16:01.143265Z" } }, "outputs": [ @@ -483,7 +483,7 @@ "text": [ "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n", "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n", - "/tmp/ipykernel_11585/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n", + "/tmp/ipykernel_11629/3151737206.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 13c32010..9c8c4f76 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": "2024-10-17T00:47:47.274794Z", - "iopub.status.busy": "2024-10-17T00:47:47.274412Z", - "iopub.status.idle": "2024-10-17T00:47:48.935503Z", - "shell.execute_reply": "2024-10-17T00:47:48.934929Z" + "iopub.execute_input": "2024-10-18T05:16:03.458929Z", + "iopub.status.busy": "2024-10-18T05:16:03.458751Z", + "iopub.status.idle": "2024-10-18T05:16:05.123226Z", + "shell.execute_reply": "2024-10-18T05:16:05.122588Z" } }, "outputs": [ @@ -49,15 +49,15 @@ "Requirement already satisfied: seaborn in /usr/lib/python3.12/site-packages (0.13.2)\r\n", "Requirement already satisfied: numpy!=1.24.0,>=1.20 in /usr/lib64/python3.12/site-packages (from seaborn) (1.26.4)\r\n", "Requirement already satisfied: pandas>=1.2 in /usr/lib64/python3.12/site-packages (from seaborn) (2.2.1)\r\n", - "Requirement already satisfied: matplotlib!=3.6.1,>=3.4 in /usr/lib64/python3.12/site-packages (from seaborn) (3.8.4)\r\n" + "Requirement already satisfied: matplotlib!=3.6.1,>=3.4 in /usr/lib64/python3.12/site-packages (from seaborn) (3.8.4)\r\n", + "Requirement already satisfied: contourpy>=1.0.1 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (1.2.0)\r\n", + "Requirement already satisfied: cycler>=0.10 in /usr/lib/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (0.11.0)\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Requirement already satisfied: contourpy>=1.0.1 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (1.2.0)\r\n", - "Requirement already satisfied: cycler>=0.10 in /usr/lib/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (0.11.0)\r\n", "Requirement already satisfied: fonttools>=4.22.0 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (4.50.0)\r\n", "Requirement already satisfied: kiwisolver>=1.3.1 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (1.4.7)\r\n", "Requirement already satisfied: packaging>=20.0 in /usr/lib/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (23.2)\r\n", @@ -108,10 +108,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:47:48.939127Z", - "iopub.status.busy": "2024-10-17T00:47:48.938583Z", - "iopub.status.idle": "2024-10-17T00:47:49.978753Z", - "shell.execute_reply": "2024-10-17T00:47:49.978162Z" + "iopub.execute_input": "2024-10-18T05:16:05.126354Z", + "iopub.status.busy": "2024-10-18T05:16:05.126163Z", + "iopub.status.idle": "2024-10-18T05:16:06.164023Z", + "shell.execute_reply": "2024-10-18T05:16:06.163512Z" } }, "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... eanalyze\r\n", @@ -191,10 +191,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:47:49.981596Z", - "iopub.status.busy": "2024-10-17T00:47:49.981394Z", - "iopub.status.idle": "2024-10-17T00:47:50.092574Z", - "shell.execute_reply": "2024-10-17T00:47:50.091962Z" + "iopub.execute_input": "2024-10-18T05:16:06.166773Z", + "iopub.status.busy": "2024-10-18T05:16:06.166567Z", + "iopub.status.idle": "2024-10-18T05:16:06.277813Z", + "shell.execute_reply": "2024-10-18T05:16:06.277314Z" } }, "outputs": [ @@ -228,10 +228,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:47:50.095495Z", - "iopub.status.busy": "2024-10-17T00:47:50.095110Z", - "iopub.status.idle": "2024-10-17T00:47:51.149880Z", - "shell.execute_reply": "2024-10-17T00:47:51.149255Z" + "iopub.execute_input": "2024-10-18T05:16:06.280686Z", + "iopub.status.busy": "2024-10-18T05:16:06.280488Z", + "iopub.status.idle": "2024-10-18T05:16:07.311198Z", + "shell.execute_reply": "2024-10-18T05:16:07.310493Z" } }, "outputs": [ @@ -241,7 +241,7 @@ "text": [ "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n", "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n", - "/tmp/ipykernel_11626/2362228021.py:5: SyntaxWarning: invalid escape sequence '\\s'\n", + "/tmp/ipykernel_11670/2362228021.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": "2024-10-17T00:47:51.152464Z", - "iopub.status.busy": "2024-10-17T00:47:51.152259Z", - "iopub.status.idle": "2024-10-17T00:47:52.075196Z", - "shell.execute_reply": "2024-10-17T00:47:52.074504Z" + "iopub.execute_input": "2024-10-18T05:16:07.314012Z", + "iopub.status.busy": "2024-10-18T05:16:07.313574Z", + "iopub.status.idle": "2024-10-18T05:16:08.225389Z", + "shell.execute_reply": "2024-10-18T05:16:08.224794Z" } }, "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... ianalyze\r\n", @@ -358,10 +358,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:47:52.077977Z", - "iopub.status.busy": "2024-10-17T00:47:52.077763Z", - "iopub.status.idle": "2024-10-17T00:47:52.251993Z", - "shell.execute_reply": "2024-10-17T00:47:52.251222Z" + "iopub.execute_input": "2024-10-18T05:16:08.228699Z", + "iopub.status.busy": "2024-10-18T05:16:08.228251Z", + "iopub.status.idle": "2024-10-18T05:16:08.402147Z", + "shell.execute_reply": "2024-10-18T05:16:08.401536Z" } }, "outputs": [ @@ -371,7 +371,7 @@ "text": [ "<>:2: SyntaxWarning: invalid escape sequence '\\s'\n", "<>:2: SyntaxWarning: invalid escape sequence '\\s'\n", - "/tmp/ipykernel_11626/886975016.py:2: SyntaxWarning: invalid escape sequence '\\s'\n", + "/tmp/ipykernel_11670/886975016.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": "2024-10-17T00:47:52.254533Z", - "iopub.status.busy": "2024-10-17T00:47:52.254328Z", - "iopub.status.idle": "2024-10-17T00:47:53.150261Z", - "shell.execute_reply": "2024-10-17T00:47:53.149593Z" + "iopub.execute_input": "2024-10-18T05:16:08.404659Z", + "iopub.status.busy": "2024-10-18T05:16:08.404463Z", + "iopub.status.idle": "2024-10-18T05:16:09.291697Z", + "shell.execute_reply": "2024-10-18T05:16:09.291179Z" } }, "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... kmcmultiple\r\n", diff --git a/.doctrees/nbsphinx/xtp-tutorials/QMMM_GROMACS.ipynb b/.doctrees/nbsphinx/xtp-tutorials/QMMM_GROMACS.ipynb index a923233d..00ec8692 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": "2024-10-17T00:47:55.732637Z", - "iopub.status.busy": "2024-10-17T00:47:55.732202Z", - "iopub.status.idle": "2024-10-17T00:47:55.861664Z", - "shell.execute_reply": "2024-10-17T00:47:55.861119Z" + "iopub.execute_input": "2024-10-18T05:16:11.710100Z", + "iopub.status.busy": "2024-10-18T05:16:11.709923Z", + "iopub.status.idle": "2024-10-18T05:16:11.838371Z", + "shell.execute_reply": "2024-10-18T05:16:11.837865Z" } }, "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_tools, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\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": "2024-10-17T00:47:55.864910Z", - "iopub.status.busy": "2024-10-17T00:47:55.864546Z", - "iopub.status.idle": "2024-10-17T00:47:55.975237Z", - "shell.execute_reply": "2024-10-17T00:47:55.974568Z" + "iopub.execute_input": "2024-10-18T05:16:11.841215Z", + "iopub.status.busy": "2024-10-18T05:16:11.841015Z", + "iopub.status.idle": "2024-10-18T05:16:11.951261Z", + "shell.execute_reply": "2024-10-18T05:16:11.950719Z" } }, "outputs": [], @@ -147,10 +147,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:47:55.978233Z", - "iopub.status.busy": "2024-10-17T00:47:55.977852Z", - "iopub.status.idle": "2024-10-17T00:47:57.174176Z", - "shell.execute_reply": "2024-10-17T00:47:57.173607Z" + "iopub.execute_input": "2024-10-18T05:16:11.953860Z", + "iopub.status.busy": "2024-10-18T05:16:11.953674Z", + "iopub.status.idle": "2024-10-18T05:16:13.117458Z", + "shell.execute_reply": "2024-10-18T05:16:13.116837Z" } }, "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_map, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\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": "2024-10-17T00:47:57.177392Z", - "iopub.status.busy": "2024-10-17T00:47:57.177202Z", - "iopub.status.idle": "2024-10-17T00:47:58.260338Z", - "shell.execute_reply": "2024-10-17T00:47:58.259812Z" + "iopub.execute_input": "2024-10-18T05:16:13.120544Z", + "iopub.status.busy": "2024-10-18T05:16:13.120183Z", + "iopub.status.idle": "2024-10-18T05:16:14.195159Z", + "shell.execute_reply": "2024-10-18T05:16:14.194630Z" } }, "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... mapchecker\r\n", @@ -245,7 +245,13 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n", + ".... \r\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ "... mapchecker\r\n", " Using 1 threads\r\n", "Writing segments to md_segments_step_0.pdb\r\n", @@ -304,10 +310,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:47:58.263395Z", - "iopub.status.busy": "2024-10-17T00:47:58.263004Z", - "iopub.status.idle": "2024-10-17T00:47:59.866944Z", - "shell.execute_reply": "2024-10-17T00:47:59.866256Z" + "iopub.execute_input": "2024-10-18T05:16:14.198262Z", + "iopub.status.busy": "2024-10-18T05:16:14.197871Z", + "iopub.status.idle": "2024-10-18T05:16:15.788772Z", + "shell.execute_reply": "2024-10-18T05:16:15.788166Z" } }, "outputs": [ @@ -322,7 +328,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... neighborlist\r\n", @@ -344,14 +350,14 @@ " ... ... 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 +390,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:47:59.870178Z", - "iopub.status.busy": "2024-10-17T00:47:59.869721Z", - "iopub.status.idle": "2024-10-17T00:48:01.107709Z", - "shell.execute_reply": "2024-10-17T00:48:01.107092Z" + "iopub.execute_input": "2024-10-18T05:16:15.791994Z", + "iopub.status.busy": "2024-10-18T05:16:15.791537Z", + "iopub.status.idle": "2024-10-18T05:16:17.020189Z", + "shell.execute_reply": "2024-10-18T05:16:17.019555Z" } }, "outputs": [ @@ -402,7 +408,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... einternal\r\n", @@ -456,10 +462,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:01.110737Z", - "iopub.status.busy": "2024-10-17T00:48:01.110537Z", - "iopub.status.idle": "2024-10-17T00:48:02.014370Z", - "shell.execute_reply": "2024-10-17T00:48:02.013816Z" + "iopub.execute_input": "2024-10-18T05:16:17.023406Z", + "iopub.status.busy": "2024-10-18T05:16:17.023090Z", + "iopub.status.idle": "2024-10-18T05:16:17.899178Z", + "shell.execute_reply": "2024-10-18T05:16:17.898609Z" } }, "outputs": [ @@ -474,7 +480,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -492,13 +498,7 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ + ".... \r\n", "... qmmm \r\n", "... ... Writing job file qmmm_mm_jobs.xml" ] @@ -560,10 +560,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:02.017776Z", - "iopub.status.busy": "2024-10-17T00:48:02.017566Z", - "iopub.status.idle": "2024-10-17T00:48:02.588258Z", - "shell.execute_reply": "2024-10-17T00:48:02.587604Z" + "iopub.execute_input": "2024-10-18T05:16:17.902258Z", + "iopub.status.busy": "2024-10-18T05:16:17.901941Z", + "iopub.status.idle": "2024-10-18T05:16:18.469869Z", + "shell.execute_reply": "2024-10-18T05:16:18.469229Z" } }, "outputs": [], @@ -587,10 +587,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:02.591293Z", - "iopub.status.busy": "2024-10-17T00:48:02.591093Z", - "iopub.status.idle": "2024-10-17T00:48:06.158109Z", - "shell.execute_reply": "2024-10-17T00:48:06.157540Z" + "iopub.execute_input": "2024-10-18T05:16:18.472575Z", + "iopub.status.busy": "2024-10-18T05:16:18.472378Z", + "iopub.status.idle": "2024-10-18T05:16:21.983109Z", + "shell.execute_reply": "2024-10-18T05:16:21.982507Z" } }, "outputs": [ @@ -605,7 +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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -623,7 +623,13 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n", + ".... \r\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ "... 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" @@ -651,22 +657,29 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", + "T00 ERR ... Next job: ID = 0=> [ 0%] " + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", "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 ... 2024-10-17 0:48:3 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n", - "T00 ERR ... 2024-10-17 0:48:3 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-10-17 0:48:3 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-10-17 0:48:3 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-10-17 0:48:3 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:3 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:48:3 CG: #iterations: 6, estimated error: 1.68317e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-10-18 5:16:19 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:16:19 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 ... 2024-10-17 0:48:3 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:3 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-10-18 5:16:19 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -677,7 +690,11 @@ "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", - "T00 ERR ... Next job: ID = 1" + "T00 ERR ... Next job: ID = 1\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 ... 2024-10-18 5:16:19 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb" ] }, { @@ -685,21 +702,17 @@ "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 ... 2024-10-17 0:48:3 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb\r\n", - "T00 ERR ... 2024-10-17 0:48:3 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-10-17 0:48:3 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-10-17 0:48:3 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-10-17 0:48:3 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:3 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:48:3 CG: #iterations: 25, estimated error: 3.567920705e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-10-18 5:16:19 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:16:19 CG: #iterations: 25, estimated error: 3.560782513e-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 ... 2024-10-17 0:48:3 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:3 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-10-18 5:16:19 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -714,18 +727,18 @@ "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 ... 2024-10-17 0:48:3 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n", - "T00 ERR ... 2024-10-17 0:48:3 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-10-17 0:48:3 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-10-17 0:48:3 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-10-17 0:48:3 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:3 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:48:3 CG: #iterations: 6, estimated error: 1.527283514e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-10-18 5:16:19 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:16:19 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 ... 2024-10-17 0:48:3 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:3 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-10-18 5:16:19 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -747,18 +760,18 @@ "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 ... 2024-10-17 0:48:4 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb\r\n", - "T00 ERR ... 2024-10-17 0:48:4 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-10-17 0:48:4 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-10-17 0:48:4 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-10-17 0:48:4 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:4 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:48:4 CG: #iterations: 6, estimated error: 2.170495882e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-10-18 5:16:19 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:16:19 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 ... 2024-10-17 0:48:4 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:4 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-10-18 5:16:19 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -815,7 +828,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -833,25 +846,20 @@ "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" ] }, @@ -882,10 +890,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:06.161427Z", - "iopub.status.busy": "2024-10-17T00:48:06.160916Z", - "iopub.status.idle": "2024-10-17T00:48:07.082235Z", - "shell.execute_reply": "2024-10-17T00:48:07.081613Z" + "iopub.execute_input": "2024-10-18T05:16:21.985672Z", + "iopub.status.busy": "2024-10-18T05:16:21.985470Z", + "iopub.status.idle": "2024-10-18T05:16:22.889583Z", + "shell.execute_reply": "2024-10-18T05:16:22.889005Z" } }, "outputs": [ @@ -900,7 +908,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... eanalyze\r\n", @@ -926,7 +934,8 @@ "... ... 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" + "... ... excited state e\r\n", + "... ... excited state h" ] }, { @@ -934,7 +943,7 @@ "output_type": "stream", "text": [ "\r\n", - "... ... excited state h" + "... ... excited state s" ] }, { @@ -942,7 +951,6 @@ "output_type": "stream", "text": [ "\r\n", - "... ... excited state s\r\n", "... ... excited state t" ] }, @@ -971,10 +979,10 @@ "execution_count": 11, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:07.085324Z", - "iopub.status.busy": "2024-10-17T00:48:07.084926Z", - "iopub.status.idle": "2024-10-17T00:48:07.196352Z", - "shell.execute_reply": "2024-10-17T00:48:07.195726Z" + "iopub.execute_input": "2024-10-18T05:16:22.892358Z", + "iopub.status.busy": "2024-10-18T05:16:22.892156Z", + "iopub.status.idle": "2024-10-18T05:16:23.003380Z", + "shell.execute_reply": "2024-10-18T05:16:23.002833Z" } }, "outputs": [ @@ -1008,10 +1016,10 @@ "execution_count": 12, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:07.199409Z", - "iopub.status.busy": "2024-10-17T00:48:07.199040Z", - "iopub.status.idle": "2024-10-17T00:48:07.309637Z", - "shell.execute_reply": "2024-10-17T00:48:07.309002Z" + "iopub.execute_input": "2024-10-18T05:16:23.006084Z", + "iopub.status.busy": "2024-10-18T05:16:23.005704Z", + "iopub.status.idle": "2024-10-18T05:16:23.115611Z", + "shell.execute_reply": "2024-10-18T05:16:23.115040Z" } }, "outputs": [ @@ -1064,10 +1072,10 @@ "execution_count": 13, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:07.312875Z", - "iopub.status.busy": "2024-10-17T00:48:07.312676Z", - "iopub.status.idle": "2024-10-17T00:48:08.431589Z", - "shell.execute_reply": "2024-10-17T00:48:08.430867Z" + "iopub.execute_input": "2024-10-18T05:16:23.118631Z", + "iopub.status.busy": "2024-10-18T05:16:23.118255Z", + "iopub.status.idle": "2024-10-18T05:16:24.229882Z", + "shell.execute_reply": "2024-10-18T05:16:24.229222Z" } }, "outputs": [ @@ -1082,7 +1090,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", @@ -1100,15 +1108,16 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n" + ".... \r\n", + "... eqm \r\n", + "... ... Writing job file: eqm.jobs" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "... eqm \r\n", - "... ... Writing job file: eqm.jobs with 1000 jobs\r\n", + " with 1000 jobs\r\n", "Changes have not been written to state file.\r\n" ] } @@ -1132,10 +1141,10 @@ "execution_count": 14, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:08.434598Z", - "iopub.status.busy": "2024-10-17T00:48:08.434414Z", - "iopub.status.idle": "2024-10-17T00:48:15.688457Z", - "shell.execute_reply": "2024-10-17T00:48:15.687920Z" + "iopub.execute_input": "2024-10-18T05:16:24.232901Z", + "iopub.status.busy": "2024-10-18T05:16:24.232593Z", + "iopub.status.idle": "2024-10-18T05:16:31.479433Z", + "shell.execute_reply": "2024-10-18T05:16:31.478920Z" } }, "outputs": [ @@ -1150,7 +1159,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", @@ -1168,17 +1177,16 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n", - "... eqm \r\n", - "MST ERR Job file = 'eqm.jobs', cache size = 1\r\n", - "MST ERR Initialize jobs from eqm.jobs" + ".... \r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\r\n", + "... eqm \r\n", + "MST ERR Job file = 'eqm.jobs', cache size = 1\r\n", + "MST ERR Initialize jobs from eqm.jobs\r\n", "MST ERR Registered 1000 jobs.\r\n", "T00 ERR ... Requesting next job" ] @@ -1190,7 +1198,7 @@ "\r\n", "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2024-10-17 0:48:9 Evaluating site 0\r\n", + "T00 ERR ... 2024-10-18 5:16:24 Evaluating site 0\r\n", "T00 ERR ... Running DFT" ] }, @@ -1216,8 +1224,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:11 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08\r\n", - "T00 ERR ... 2024-10-17 0:48:11 Calculating ESP at CHELPG grid points" + "T00 ERR ... 2024-10-18 5:16:26 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08\r\n", + "T00 ERR ... 2024-10-18 5:16:26 Calculating ESP at CHELPG grid points" ] }, { @@ -1225,8 +1233,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:12 Netcharge constrained to -0\r\n", - "T00 ERR ... Sum of fitted charges: -5.55112e-17\r\n", + "T00 ERR ... 2024-10-18 5:16:28 Netcharge constrained to -0\r\n", + "T00 ERR ... Sum of fitted charges: 1.38778e-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", @@ -1234,9 +1242,12 @@ "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 ... 2024-10-17 0:48:12 Finished evaluating site 0\r\n", + "T00 ERR ... 2024-10-18 5:16:28 Finished evaluating site 0\r\n", "T00 ERR ... Saving data to molecule_0.orb\r\n", - "T00 ERR ... Reporting job results" + "T00 ERR ... Reporting job results\r\n", + "\r\n", + "T00 ERR ... Requesting next job\r\n", + "T00 ERR ... Assign jobs from stack" ] }, { @@ -1244,11 +1255,8 @@ "output_type": "stream", "text": [ "\r\n", - "\r\n", - "T00 ERR ... Requesting next job\r\n", - "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 1\r\n", - "T00 ERR ... 2024-10-17 0:48:12 Evaluating site 1\r\n", + "T00 ERR ... 2024-10-18 5:16:28 Evaluating site 1\r\n", "T00 ERR ... Running DFT" ] }, @@ -1274,8 +1282,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:14 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n", - "T00 ERR ... 2024-10-17 0:48:14 Calculating ESP at CHELPG grid points" + "T00 ERR ... 2024-10-18 5:16:30 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n", + "T00 ERR ... 2024-10-18 5:16:30 Calculating ESP at CHELPG grid points" ] }, { @@ -1283,8 +1291,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:15 Netcharge constrained to -0\r\n", - "T00 ERR ... Sum of fitted charges: -2.77556e-16\r\n", + "T00 ERR ... 2024-10-18 5:16:31 Netcharge constrained to -0\r\n", + "T00 ERR ... Sum of fitted charges: -1.66533e-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", @@ -1292,7 +1300,7 @@ "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 ... 2024-10-17 0:48:15 Finished evaluating site 1\r\n", + "T00 ERR ... 2024-10-18 5:16:31 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", @@ -1350,10 +1358,10 @@ "execution_count": 15, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:15.691779Z", - "iopub.status.busy": "2024-10-17T00:48:15.691379Z", - "iopub.status.idle": "2024-10-17T00:48:15.802401Z", - "shell.execute_reply": "2024-10-17T00:48:15.801741Z" + "iopub.execute_input": "2024-10-18T05:16:31.482518Z", + "iopub.status.busy": "2024-10-18T05:16:31.482134Z", + "iopub.status.idle": "2024-10-18T05:16:31.592859Z", + "shell.execute_reply": "2024-10-18T05:16:31.592378Z" } }, "outputs": [ @@ -1406,10 +1414,10 @@ "execution_count": 16, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:15.805657Z", - "iopub.status.busy": "2024-10-17T00:48:15.805256Z", - "iopub.status.idle": "2024-10-17T00:48:16.767738Z", - "shell.execute_reply": "2024-10-17T00:48:16.767136Z" + "iopub.execute_input": "2024-10-18T05:16:31.595402Z", + "iopub.status.busy": "2024-10-18T05:16:31.595222Z", + "iopub.status.idle": "2024-10-18T05:16:32.577255Z", + "shell.execute_reply": "2024-10-18T05:16:32.576689Z" } }, "outputs": [ @@ -1424,7 +1432,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1442,7 +1450,13 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n", + ".... \r\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ "... iqm \r\n", "... ... Writing job file iqm.jobs" ] @@ -1473,10 +1487,10 @@ "execution_count": 17, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:16.770579Z", - "iopub.status.busy": "2024-10-17T00:48:16.770389Z", - "iopub.status.idle": "2024-10-17T00:48:17.018283Z", - "shell.execute_reply": "2024-10-17T00:48:17.017575Z" + "iopub.execute_input": "2024-10-18T05:16:32.580026Z", + "iopub.status.busy": "2024-10-18T05:16:32.579671Z", + "iopub.status.idle": "2024-10-18T05:16:32.825404Z", + "shell.execute_reply": "2024-10-18T05:16:32.824855Z" } }, "outputs": [], @@ -1497,10 +1511,10 @@ "execution_count": 18, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:17.021725Z", - "iopub.status.busy": "2024-10-17T00:48:17.021357Z", - "iopub.status.idle": "2024-10-17T00:48:22.835942Z", - "shell.execute_reply": "2024-10-17T00:48:22.835315Z" + "iopub.execute_input": "2024-10-18T05:16:32.828074Z", + "iopub.status.busy": "2024-10-18T05:16:32.827879Z", + "iopub.status.idle": "2024-10-18T05:16:38.615453Z", + "shell.execute_reply": "2024-10-18T05:16:38.614876Z" } }, "outputs": [ @@ -1515,7 +1529,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1562,7 +1576,7 @@ "text": [ "\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2024-10-17 0:48:18 Evaluating pair 0 [0:1] out of 21093\r\n", + "T00 ERR ... 2024-10-18 5:16:34 Evaluating pair 0 [0:1] out of 21093\r\n", "T00 ERR ... Running DFT" ] }, @@ -1592,7 +1606,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:21 Finished evaluating pair 0:1\r\n", + "T00 ERR ... 2024-10-18 5:16:37 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", @@ -1649,10 +1663,10 @@ "execution_count": 19, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:22.838964Z", - "iopub.status.busy": "2024-10-17T00:48:22.838734Z", - "iopub.status.idle": "2024-10-17T00:48:24.248666Z", - "shell.execute_reply": "2024-10-17T00:48:24.248073Z" + "iopub.execute_input": "2024-10-18T05:16:38.618107Z", + "iopub.status.busy": "2024-10-18T05:16:38.617911Z", + "iopub.status.idle": "2024-10-18T05:16:40.002420Z", + "shell.execute_reply": "2024-10-18T05:16:40.001785Z" } }, "outputs": [ @@ -1667,7 +1681,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1737,10 +1751,10 @@ "execution_count": 20, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:24.251628Z", - "iopub.status.busy": "2024-10-17T00:48:24.251257Z", - "iopub.status.idle": "2024-10-17T00:48:25.203874Z", - "shell.execute_reply": "2024-10-17T00:48:25.203264Z" + "iopub.execute_input": "2024-10-18T05:16:40.005537Z", + "iopub.status.busy": "2024-10-18T05:16:40.005221Z", + "iopub.status.idle": "2024-10-18T05:16:40.945981Z", + "shell.execute_reply": "2024-10-18T05:16:40.945408Z" } }, "outputs": [ @@ -1755,7 +1769,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... iexcitoncl\r\n", @@ -1803,10 +1817,10 @@ "execution_count": 21, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:25.206518Z", - "iopub.status.busy": "2024-10-17T00:48:25.206317Z", - "iopub.status.idle": "2024-10-17T00:48:25.317392Z", - "shell.execute_reply": "2024-10-17T00:48:25.316869Z" + "iopub.execute_input": "2024-10-18T05:16:40.948911Z", + "iopub.status.busy": "2024-10-18T05:16:40.948417Z", + "iopub.status.idle": "2024-10-18T05:16:41.059172Z", + "shell.execute_reply": "2024-10-18T05:16:41.058686Z" } }, "outputs": [ @@ -1848,10 +1862,10 @@ "execution_count": 22, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:25.320364Z", - "iopub.status.busy": "2024-10-17T00:48:25.320165Z", - "iopub.status.idle": "2024-10-17T00:48:27.946842Z", - "shell.execute_reply": "2024-10-17T00:48:27.946232Z" + "iopub.execute_input": "2024-10-18T05:16:41.062090Z", + "iopub.status.busy": "2024-10-18T05:16:41.061731Z", + "iopub.status.idle": "2024-10-18T05:16:43.641910Z", + "shell.execute_reply": "2024-10-18T05:16:43.641266Z" } }, "outputs": [ @@ -1866,7 +1880,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... iexcitoncl\r\n", @@ -1919,7 +1933,7 @@ "text": [ "\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2024-10-17 0:48:26 Evaluating pair 0 [0:2]\r\n", + "T00 ERR ... 2024-10-18 5:16:42 Evaluating pair 0 [0:2]\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job" @@ -1970,10 +1984,10 @@ "execution_count": 23, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:27.949865Z", - "iopub.status.busy": "2024-10-17T00:48:27.949477Z", - "iopub.status.idle": "2024-10-17T00:48:29.421565Z", - "shell.execute_reply": "2024-10-17T00:48:29.421024Z" + "iopub.execute_input": "2024-10-18T05:16:43.644989Z", + "iopub.status.busy": "2024-10-18T05:16:43.644525Z", + "iopub.status.idle": "2024-10-18T05:16:45.080218Z", + "shell.execute_reply": "2024-10-18T05:16:45.079584Z" } }, "outputs": [ @@ -1988,7 +2002,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... iexcitoncl\r\n", @@ -2006,13 +2020,7 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ + ".... \r\n", "... iexcitoncl " ] }, @@ -2051,10 +2059,10 @@ "execution_count": 24, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:29.424382Z", - "iopub.status.busy": "2024-10-17T00:48:29.424176Z", - "iopub.status.idle": "2024-10-17T00:48:30.212747Z", - "shell.execute_reply": "2024-10-17T00:48:30.212145Z" + "iopub.execute_input": "2024-10-18T05:16:45.083577Z", + "iopub.status.busy": "2024-10-18T05:16:45.083187Z", + "iopub.status.idle": "2024-10-18T05:16:45.863210Z", + "shell.execute_reply": "2024-10-18T05:16:45.862685Z" } }, "outputs": [ @@ -2069,7 +2077,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... ianalyze\r\n", @@ -2122,10 +2130,10 @@ "execution_count": 25, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:30.215634Z", - "iopub.status.busy": "2024-10-17T00:48:30.215444Z", - "iopub.status.idle": "2024-10-17T00:48:30.326708Z", - "shell.execute_reply": "2024-10-17T00:48:30.326107Z" + "iopub.execute_input": "2024-10-18T05:16:45.866042Z", + "iopub.status.busy": "2024-10-18T05:16:45.865674Z", + "iopub.status.idle": "2024-10-18T05:16:45.976837Z", + "shell.execute_reply": "2024-10-18T05:16:45.976255Z" } }, "outputs": [ @@ -2196,10 +2204,10 @@ "execution_count": 26, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:30.329540Z", - "iopub.status.busy": "2024-10-17T00:48:30.329149Z", - "iopub.status.idle": "2024-10-17T00:48:31.219630Z", - "shell.execute_reply": "2024-10-17T00:48:31.219098Z" + "iopub.execute_input": "2024-10-18T05:16:45.979721Z", + "iopub.status.busy": "2024-10-18T05:16:45.979416Z", + "iopub.status.idle": "2024-10-18T05:16:46.859523Z", + "shell.execute_reply": "2024-10-18T05:16:46.858950Z" } }, "outputs": [ @@ -2214,7 +2222,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -2269,10 +2277,10 @@ "execution_count": 27, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:31.222432Z", - "iopub.status.busy": "2024-10-17T00:48:31.222232Z", - "iopub.status.idle": "2024-10-17T00:49:11.504249Z", - "shell.execute_reply": "2024-10-17T00:49:11.503648Z" + "iopub.execute_input": "2024-10-18T05:16:46.862525Z", + "iopub.status.busy": "2024-10-18T05:16:46.862164Z", + "iopub.status.idle": "2024-10-18T05:17:27.036694Z", + "shell.execute_reply": "2024-10-18T05:17:27.036126Z" } }, "outputs": [ @@ -2287,7 +2295,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -2305,19 +2313,16 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n", - "... qmmm \r\n", - "MST ERR Job file = 'qmmm_jobs.xml', cache size = 8\r\n", - "MST ERR Initialize jobs from qmmm_jobs.xml" + ".... \r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\r\n", - "MST ERR Registered 3000 jobs.\r\n", - "T00 ERR ... Requesting next job" + "... qmmm \r\n", + "MST ERR Job file = 'qmmm_jobs.xml', cache size = 8\r\n", + "MST ERR Initialize jobs from qmmm_jobs.xml" ] }, { @@ -2325,7 +2330,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Assign jobs from stack" + "MST ERR Registered 3000 jobs.\r\n", + "T00 ERR ... Requesting next job" ] }, { @@ -2333,7 +2339,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Next job: ID = 0=> [ 0%] " + "T00 ERR ... Assign jobs from stack" ] }, { @@ -2341,30 +2347,38 @@ "output_type": "stream", "text": [ "\r\n", + "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]= -1.40701e+14\r\n", + "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -1.3974e+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 ... 2024-10-17 0:48:32 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n", - "T00 ERR ... 2024-10-17 0:48:32 --Inter Region SCF Iteration 1 of 50\r\n", - "T00 ERR ... 2024-10-17 0:48:32 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:48:32 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:32 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:16:48 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n", + "T00 ERR ... 2024-10-18 5:16:48 --Inter Region SCF Iteration 1 of 50\r\n", + "T00 ERR ... 2024-10-18 5:16:48 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:16:48 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:48 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:48:32 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:32 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:16:48 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:16:48 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 ... 2024-10-17 0:48:32 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:32 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:32 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-10-17 0:48:32 Smallest value of AOOverlap matrix is 0.0336407\r\n", - "T00 ERR ... 2024-10-17 0:48:32 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:32 Convergence Options:\r\n", + "T00 ERR ... 2024-10-18 5:16:48 Loaded DFT Basis Set 3-21G with 17 functions" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:16:48 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-10-18 5:16:48 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-10-18 5:16:48 Smallest value of AOOverlap matrix is 0.0336407\r\n", + "T00 ERR ... 2024-10-18 5:16:48 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:16:48 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", @@ -2374,10 +2388,10 @@ "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 ... 2024-10-17 0:48:32 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:48:32 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:32 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-10-17 0:48:32 1350 External sites\r\n", + "T00 ERR ... 2024-10-18 5:16:48 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:16:48 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:16:48 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-10-18 5:16:48 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", @@ -2437,12 +2451,19 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:32 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:32 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-10-17 0:48:32 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:32 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-10-17 0:48:32 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:48:32 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:16:48 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:16:48 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-10-18 5:16:48 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-10-18 5:16:48 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:16:48 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:16:48 Calculating atom density for C" ] }, { @@ -2450,7 +2471,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:33 Calculating atom density for H" + "T00 ERR ... 2024-10-18 5:16:49 Calculating atom density for H" ] }, { @@ -2458,10 +2479,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:33 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:16:49 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:33 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:16:49 Iteration 1 of 100" ] }, { @@ -2469,11 +2490,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:33 Total Energy -40.1570486273\r\n", - "T00 ERR ... 2024-10-17 0:48:33 DIIs error 0.219689889334\r\n", - "T00 ERR ... 2024-10-17 0:48:33 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.1570486273\r\n", + "T00 ERR ... 2024-10-18 5:16:49 DIIs error 0.219689889334\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:33 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:16:49 Iteration 2 of 100" ] }, { @@ -2481,11 +2502,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:33 Total Energy -40.1929958671\r\n", - "T00 ERR ... 2024-10-17 0:48:33 DIIs error 0.128777833988\r\n", - "T00 ERR ... 2024-10-17 0:48:33 Delta Etot -0.0359472398464\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.1929958671\r\n", + "T00 ERR ... 2024-10-18 5:16:49 DIIs error 0.128777833988\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Delta Etot -0.0359472398464\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:33 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:16:49 Iteration 3 of 100" ] }, { @@ -2493,11 +2514,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:33 Total Energy -40.209483865\r\n", - "T00 ERR ... 2024-10-17 0:48:33 DIIs error 0.0793411431108\r\n", - "T00 ERR ... 2024-10-17 0:48:33 Delta Etot -0.0164879978921\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.209483865\r\n", + "T00 ERR ... 2024-10-18 5:16:49 DIIs error 0.0793411431108\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Delta Etot -0.0164879978921\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:33 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:16:49 Iteration 4 of 100" ] }, { @@ -2505,11 +2526,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:33 Total Energy -40.2401676261\r\n", - "T00 ERR ... 2024-10-17 0:48:33 DIIs error 0.0296047735871\r\n", - "T00 ERR ... 2024-10-17 0:48:33 Delta Etot -0.03068376106\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.2401676261\r\n", + "T00 ERR ... 2024-10-18 5:16:49 DIIs error 0.0296047735871\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Delta Etot -0.03068376106\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:33 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:16:49 Iteration 5 of 100" ] }, { @@ -2517,11 +2538,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Total Energy -40.24006075\r\n", - "T00 ERR ... 2024-10-17 0:48:34 DIIs error 0.0311802824608\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Delta Etot 0.00010687603767\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.24006075\r\n", + "T00 ERR ... 2024-10-18 5:16:49 DIIs error 0.0311802824608\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Delta Etot 0.000106876037705\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:34 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:16:49 Iteration 6 of 100" ] }, { @@ -2529,11 +2550,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Total Energy -40.2424135955\r\n", - "T00 ERR ... 2024-10-17 0:48:34 DIIs error 0.000315586011665\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Delta Etot -0.00235284545865\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.2424135955\r\n", + "T00 ERR ... 2024-10-18 5:16:49 DIIs error 0.000315586011698\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Delta Etot -0.00235284545865\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:34 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:16:49 Iteration 7 of 100" ] }, { @@ -2541,11 +2562,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Total Energy -40.2424138448\r\n", - "T00 ERR ... 2024-10-17 0:48:34 DIIs error 2.08700287241e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Delta Etot -2.4928542075e-07\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.2424138448\r\n", + "T00 ERR ... 2024-10-18 5:16:49 DIIs error 2.08700286904e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Delta Etot -2.49285491805e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:34 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:16:49 Iteration 8 of 100" ] }, { @@ -2553,11 +2574,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Total Energy -40.242413845\r\n", - "T00 ERR ... 2024-10-17 0:48:34 DIIs error 1.08550543422e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Delta Etot -2.6223290206e-10\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.242413845\r\n", + "T00 ERR ... 2024-10-18 5:16:49 DIIs error 1.08550543074e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Delta Etot -2.62240007487e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:34 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:16:49 Iteration 9 of 100" ] }, { @@ -2565,11 +2586,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Total Energy -40.2424138454\r\n", - "T00 ERR ... 2024-10-17 0:48:34 DIIs error 3.00317800074e-06\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Delta Etot -4.09798417422e-10\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.2424138454\r\n", + "T00 ERR ... 2024-10-18 5:16:49 DIIs error 3.00317794354e-06\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Delta Etot -4.09734468576e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:34 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:16:49 Iteration 10 of 100" ] }, { @@ -2577,11 +2598,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2024-10-17 0:48:34 DIIs error 8.25971399901e-07\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Delta Etot -3.22373239214e-11\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2024-10-18 5:16:50 DIIs error 8.25971390095e-07\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Delta Etot -3.22657456309e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:34 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:16:50 Iteration 11 of 100" ] }, { @@ -2589,13 +2610,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2024-10-17 0:48:34 DIIs error 1.31690164657e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Delta Etot -2.57927013081e-12\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Total Energy has converged to -2.57927013e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31690165e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Final Single Point Energy -40.2424138455 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Final Local Exc contribution -5.18435611699 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Final Non Local Ex contribution -1.63928269767 Ha\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2024-10-18 5:16:50 DIIs error 1.31691730638e-09\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Delta Etot -2.55084842138e-12\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Total Energy has converged to -2.55084842e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31691731e-09\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Final Single Point Energy -40.2424138455 Ha\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Final Local Exc contribution -5.18435611699 Ha\r\n", + "T00 ERR ... 2024-10-18 5:16:50 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", @@ -2615,23 +2636,14 @@ "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 ... 2024-10-17 0:48:34 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.00699744426794\r\n", "\t\t dy=0.00987002179615\r\n", "\t\t dz=-0.00920995433495\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-10-17 0:48:34 DFT calculation took 1.814000278 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Evaluating interaction between polarregion 1 and qmregion 0" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Starting Solving for classical polarization with 1380 degrees of freedom." + "T00 ERR ... 2024-10-18 5:16:50 DFT calculation took 1.805237314 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Evaluating interaction between polarregion 1 and qmregion 0" ] }, { @@ -2639,12 +2651,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:34 CG: #iterations: 6, estimated error: 2.00536304568e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:16:50 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 ... 2024-10-17 0:48:34 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-10-18 5:16:50 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -2653,23 +2667,21 @@ "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 ... 2024-10-17 0:48:34 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n", - "T00 ERR ... 2024-10-17 0:48:34 --Total Energy all regions -40.24211367\r\n", - "T00 ERR ... 2024-10-17 0:48:34 --Inter Region SCF Iteration 2 of 50\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n", + "T00 ERR ... 2024-10-18 5:16:50 --Total Energy all regions -40.24211367\r\n", + "T00 ERR ... 2024-10-18 5:16:50 --Inter Region SCF Iteration 2 of 50\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:16:50 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:16:50 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 ... 2024-10-17 0:48:34 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Loaded AUX Basis Set aux-def2-svp with 104 functions" + "T00 ERR ... H +29.6200 +0.7500 +6.2000" ] }, { @@ -2677,10 +2689,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Convergence Options:\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:16:50 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", @@ -2690,10 +2704,10 @@ "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 ... 2024-10-17 0:48:34 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:48:34 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:34 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-10-17 0:48:34 1350 External sites\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:16:50 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:16:50 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-10-18 5:16:50 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", @@ -2753,10 +2767,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:35 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:35 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-10-17 0:48:35 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:35 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:16:50 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Using hybrid functional with alpha=0.25" ] }, { @@ -2764,8 +2777,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:35 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:48:35 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:16:50 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Calculating atom density for C" ] }, { @@ -2773,7 +2787,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:35 Calculating atom density for H" + "T00 ERR ... 2024-10-18 5:16:51 Calculating atom density for H" ] }, { @@ -2781,10 +2795,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:35 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:16:51 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:35 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:16:51 Iteration 1 of 100" ] }, { @@ -2792,11 +2806,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:35 Total Energy -40.1612611508\r\n", - "T00 ERR ... 2024-10-17 0:48:35 DIIs error 0.219710694807\r\n", - "T00 ERR ... 2024-10-17 0:48:35 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:16:51 Total Energy -40.1612611508\r\n", + "T00 ERR ... 2024-10-18 5:16:51 DIIs error 0.219710694807\r\n", + "T00 ERR ... 2024-10-18 5:16:51 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:35 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:16:51 Iteration 2 of 100" ] }, { @@ -2804,11 +2818,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.1972265256\r\n", - "T00 ERR ... 2024-10-17 0:48:36 DIIs error 0.128786956338\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Delta Etot -0.0359653748476\r\n", + "T00 ERR ... 2024-10-18 5:16:51 Total Energy -40.1972265256\r\n", + "T00 ERR ... 2024-10-18 5:16:51 DIIs error 0.128786956338\r\n", + "T00 ERR ... 2024-10-18 5:16:51 Delta Etot -0.0359653748476\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:36 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:16:51 Iteration 3 of 100" ] }, { @@ -2816,11 +2830,18 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2137233083\r\n", - "T00 ERR ... 2024-10-17 0:48:36 DIIs error 0.0793434828999\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Delta Etot -0.0164967826908\r\n", + "T00 ERR ... 2024-10-18 5:16:51 Total Energy -40.2137233083" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:16:51 DIIs error 0.0793434828999\r\n", + "T00 ERR ... 2024-10-18 5:16:51 Delta Etot -0.0164967826907\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:36 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:16:51 Iteration 4 of 100" ] }, { @@ -2828,11 +2849,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2444216105\r\n", - "T00 ERR ... 2024-10-17 0:48:36 DIIs error 0.0296179574865\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Delta Etot -0.0306983021702\r\n", + "T00 ERR ... 2024-10-18 5:16:51 Total Energy -40.2444216105\r\n", + "T00 ERR ... 2024-10-18 5:16:51 DIIs error 0.0296179574865\r\n", + "T00 ERR ... 2024-10-18 5:16:51 Delta Etot -0.0306983021702\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:36 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:16:51 Iteration 5 of 100" ] }, { @@ -2840,11 +2861,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2443154623\r\n", - "T00 ERR ... 2024-10-17 0:48:36 DIIs error 0.0311898024755\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Delta Etot 0.000106148163283\r\n", + "T00 ERR ... 2024-10-18 5:16:51 Total Energy -40.2443154623\r\n", + "T00 ERR ... 2024-10-18 5:16:51 DIIs error 0.0311898024755\r\n", + "T00 ERR ... 2024-10-18 5:16:51 Delta Etot 0.000106148163297\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:36 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:16:51 Iteration 6 of 100" ] }, { @@ -2852,11 +2873,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2466692301\r\n", - "T00 ERR ... 2024-10-17 0:48:36 DIIs error 0.000313153880558\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Delta Etot -0.00235376778972\r\n", + "T00 ERR ... 2024-10-18 5:16:51 Total Energy -40.2466692301\r\n", + "T00 ERR ... 2024-10-18 5:16:51 DIIs error 0.000313153880633\r\n", + "T00 ERR ... 2024-10-18 5:16:51 Delta Etot -0.00235376778966\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:36 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:16:51 Iteration 7 of 100" ] }, { @@ -2864,11 +2885,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2466694754\r\n", - "T00 ERR ... 2024-10-17 0:48:36 DIIs error 2.08661333623e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Delta Etot -2.4532625531e-07\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Total Energy -40.2466694754\r\n", + "T00 ERR ... 2024-10-18 5:16:52 DIIs error 2.08661333252e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Delta Etot -2.45326262416e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:36 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:16:52 Iteration 8 of 100" ] }, { @@ -2876,11 +2897,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2466694757\r\n", - "T00 ERR ... 2024-10-17 0:48:36 DIIs error 1.08473658677e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Delta Etot -2.62843968812e-10\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Total Energy -40.2466694757\r\n", + "T00 ERR ... 2024-10-18 5:16:52 DIIs error 1.0847365852e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Delta Etot -2.62900812231e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:36 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:16:52 Iteration 9 of 100" ] }, { @@ -2888,11 +2909,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2466694761\r\n", - "T00 ERR ... 2024-10-17 0:48:36 DIIs error 3.00633340908e-06\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Delta Etot -4.08725497891e-10\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Total Energy -40.2466694761\r\n", + "T00 ERR ... 2024-10-18 5:16:52 DIIs error 3.0063333776e-06\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Delta Etot -4.08824973874e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:36 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:16:52 Iteration 10 of 100" ] }, { @@ -2900,11 +2921,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2466694761\r\n", - "T00 ERR ... 2024-10-17 0:48:36 DIIs error 8.27826947985e-07\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Delta Etot -3.25641735799e-11\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Total Energy -40.2466694761\r\n", + "T00 ERR ... 2024-10-18 5:16:52 DIIs error 8.27826923115e-07\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Delta Etot -3.2507330161e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:36 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:16:52 Iteration 11 of 100" ] }, { @@ -2912,13 +2933,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2466694761\r\n", - "T00 ERR ... 2024-10-17 0:48:36 DIIs error 1.32055497061e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Delta Etot -2.48689957516e-12\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Total Energy has converged to -2.48689958e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32055497e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Final Single Point Energy -40.2466694761 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Final Local Exc contribution -5.18438664646 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Final Non Local Ex contribution -1.63929070408 Ha\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Total Energy -40.2466694761\r\n", + "T00 ERR ... 2024-10-18 5:16:52 DIIs error 1.32054366415e-09\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Delta Etot -2.44426701101e-12\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Total Energy has converged to -2.44426701e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32054366e-09\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Final Single Point Energy -40.2466694761 Ha\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Final Local Exc contribution -5.18438664646 Ha\r\n", + "T00 ERR ... 2024-10-18 5:16:52 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", @@ -2938,14 +2959,14 @@ "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 ... 2024-10-17 0:48:36 Electric Dipole is[e*bohr]:\r\n", - "\t\t dx=0.00685376198586\r\n", - "\t\t dy=0.00923445963331\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Electric Dipole is[e*bohr]:\r\n", + "\t\t dx=0.00685376198585\r\n", + "\t\t dy=0.00923445963329\r\n", "\t\t dz=-0.00815833189802\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-10-17 0:48:36 DFT calculation took 1.818596979 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Evaluating interaction between polarregion 1 and qmregion 0" + "T00 ERR ... 2024-10-18 5:16:52 DFT calculation took 1.802814071 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Evaluating interaction between polarregion 1 and qmregion 0" ] }, { @@ -2953,14 +2974,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:48:37 CG: #iterations: 2, estimated error: 3.22550455168e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:16:52 CG: #iterations: 2, estimated error: 3.22550455169e-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 ... 2024-10-17 0:48:37 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Writing checkpoint to checkpoint_iter_2.hdf5" + "T00 ERR ... 2024-10-18 5:16:52 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Writing checkpoint to checkpoint_iter_2.hdf5" ] }, { @@ -2969,21 +2990,22 @@ "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 ... 2024-10-17 0:48:37 Region:polarregion 1 is converged deltaE=1.091127553e-07\r\n", - "T00 ERR ... 2024-10-17 0:48:37 --Total Energy all regions -40.24636919\r\n", - "T00 ERR ... 2024-10-17 0:48:37 --Inter Region SCF Iteration 3 of 50\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Region:polarregion 1 is converged deltaE=1.091127553e-07\r\n", + "T00 ERR ... 2024-10-18 5:16:52 --Total Energy all regions -40.24636919\r\n", + "T00 ERR ... 2024-10-18 5:16:52 --Inter Region SCF Iteration 3 of 50\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:16:52 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:16:52 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" + "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Loaded DFT Basis Set 3-21G with 17 functions" ] }, { @@ -2991,12 +3013,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Convergence Options:\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:16:52 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", @@ -3006,10 +3027,10 @@ "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 ... 2024-10-17 0:48:37 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:48:37 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:37 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-10-17 0:48:37 1350 External sites\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:16:52 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:16:52 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-10-18 5:16:52 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 +0.0023 -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", @@ -3069,9 +3090,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-10-18 5:16:52 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -3079,9 +3101,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:16:52 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Calculating atom density for C" ] }, { @@ -3089,7 +3110,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Calculating atom density for H" + "T00 ERR ... 2024-10-18 5:16:53 Calculating atom density for H" ] }, { @@ -3097,10 +3118,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:38 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:16:53 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:38 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:16:53 Iteration 1 of 100" ] }, { @@ -3108,11 +3129,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.1612759261\r\n", - "T00 ERR ... 2024-10-17 0:48:38 DIIs error 0.219710748579\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:16:53 Total Energy -40.1612759261\r\n", + "T00 ERR ... 2024-10-18 5:16:53 DIIs error 0.219710748579\r\n", + "T00 ERR ... 2024-10-18 5:16:53 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:38 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:16:53 Iteration 2 of 100" ] }, { @@ -3120,11 +3141,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.197241349\r\n", - "T00 ERR ... 2024-10-17 0:48:38 DIIs error 0.128786978886\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Delta Etot -0.0359654229423\r\n", + "T00 ERR ... 2024-10-18 5:16:53 Total Energy -40.197241349\r\n", + "T00 ERR ... 2024-10-18 5:16:53 DIIs error 0.128786978886\r\n", + "T00 ERR ... 2024-10-18 5:16:53 Delta Etot -0.0359654229422\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:38 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:16:53 Iteration 3 of 100" ] }, { @@ -3132,11 +3153,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.2137381549\r\n", - "T00 ERR ... 2024-10-17 0:48:38 DIIs error 0.079343488077\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Delta Etot -0.0164968058627\r\n", + "T00 ERR ... 2024-10-18 5:16:53 Total Energy -40.2137381549\r\n", + "T00 ERR ... 2024-10-18 5:16:53 DIIs error 0.079343488077\r\n", + "T00 ERR ... 2024-10-18 5:16:53 Delta Etot -0.0164968058628\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:38 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:16:53 Iteration 4 of 100" ] }, { @@ -3144,11 +3165,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.2444364958\r\n", - "T00 ERR ... 2024-10-17 0:48:38 DIIs error 0.0296179019705\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Delta Etot -0.030698340932\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Total Energy -40.2444364958\r\n", + "T00 ERR ... 2024-10-18 5:16:54 DIIs error 0.0296179019705\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Delta Etot -0.030698340932\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:38 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:16:54 Iteration 5 of 100" ] }, { @@ -3156,11 +3177,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.2443303494\r\n", - "T00 ERR ... 2024-10-17 0:48:38 DIIs error 0.0311897389336\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Delta Etot 0.000106146392646\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Total Energy -40.2443303494\r\n", + "T00 ERR ... 2024-10-18 5:16:54 DIIs error 0.0311897389336\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Delta Etot 0.000106146392682\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:38 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:16:54 Iteration 6 of 100" ] }, { @@ -3168,11 +3189,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.2466841197\r\n", - "T00 ERR ... 2024-10-17 0:48:38 DIIs error 0.000313148403345\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Delta Etot -0.00235377025962\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Total Energy -40.2466841197\r\n", + "T00 ERR ... 2024-10-18 5:16:54 DIIs error 0.000313148403355\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Delta Etot -0.00235377025959\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:38 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:16:54 Iteration 7 of 100" ] }, { @@ -3180,11 +3201,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.246684365\r\n", - "T00 ERR ... 2024-10-17 0:48:38 DIIs error 2.0866117055e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Delta Etot -2.45316719827e-07\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Total Energy -40.246684365\r\n", + "T00 ERR ... 2024-10-18 5:16:54 DIIs error 2.08661170716e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Delta Etot -2.45316741143e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:38 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:16:54 Iteration 8 of 100" ] }, { @@ -3192,11 +3213,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.2466843652\r\n", - "T00 ERR ... 2024-10-17 0:48:38 DIIs error 1.08473724825e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Delta Etot -2.62801336248e-10\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Total Energy -40.2466843652\r\n", + "T00 ERR ... 2024-10-18 5:16:54 DIIs error 1.08473724927e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Delta Etot -2.62815547103e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:38 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:16:54 Iteration 9 of 100" ] }, { @@ -3204,11 +3225,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.2466843657\r\n", - "T00 ERR ... 2024-10-17 0:48:38 DIIs error 3.0065768842e-06\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Delta Etot -4.08874711866e-10\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Total Energy -40.2466843657\r\n", + "T00 ERR ... 2024-10-18 5:16:54 DIIs error 3.00657688583e-06\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Delta Etot -4.08867606438e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:38 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:16:54 Iteration 10 of 100" ] }, { @@ -3216,11 +3237,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.2466843657\r\n", - "T00 ERR ... 2024-10-17 0:48:38 DIIs error 8.27926690247e-07\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Delta Etot -3.24718030242e-11\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Total Energy -40.2466843657\r\n", + "T00 ERR ... 2024-10-18 5:16:54 DIIs error 8.27926688028e-07\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Delta Etot -3.24646975969e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:38 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:16:54 Iteration 11 of 100" ] }, { @@ -3228,13 +3249,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.2466843657\r\n", - "T00 ERR ... 2024-10-17 0:48:38 DIIs error 1.32048276618e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Delta Etot -2.45847786573e-12\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Total Energy has converged to -2.45847787e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32048277e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Final Single Point Energy -40.2466843657 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Final Local Exc contribution -5.18438673299 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Final Non Local Ex contribution -1.6392907273 Ha\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Total Energy -40.2466843657\r\n", + "T00 ERR ... 2024-10-18 5:16:54 DIIs error 1.32046463086e-09\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Delta Etot -2.42295072894e-12\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Total Energy has converged to -2.42295073e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32046463e-09\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Final Single Point Energy -40.2466843657 Ha\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Final Local Exc contribution -5.18438673299 Ha\r\n", + "T00 ERR ... 2024-10-18 5:16:54 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", @@ -3254,14 +3275,14 @@ "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 ... 2024-10-17 0:48:38 Electric Dipole is[e*bohr]:\r\n", - "\t\t dx=0.00684943426421\r\n", - "\t\t dy=0.00921442548663\r\n", + "T00 ERR ... 2024-10-18 5:16:54 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 ... 2024-10-17 0:48:38 DFT calculation took 1.813859806 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Evaluating interaction between polarregion 1 and qmregion 0" + "T00 ERR ... 2024-10-18 5:16:54 DFT calculation took 1.819603394 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Evaluating interaction between polarregion 1 and qmregion 0" ] }, { @@ -3269,14 +3290,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:48:39 CG: #iterations: 0, estimated error: 1.83589513054e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:16:54 CG: #iterations: 0, estimated error: 1.83589513004e-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 ... 2024-10-17 0:48:39 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Writing checkpoint to checkpoint_iter_3.hdf5" + "T00 ERR ... 2024-10-18 5:16:54 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Writing checkpoint to checkpoint_iter_3.hdf5" ] }, { @@ -3284,10 +3305,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is converged deltaE=-1.488956953e-05 RMS Dmat=2.039532387e-06 MaxDmat=1.056655172e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Region:polarregion 1 is converged deltaE=2.832850552e-12\r\n", - "T00 ERR ... 2024-10-17 0:48:39 --Total Energy all regions -40.24638408\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Job converged after 3 iterations.\r\n", + "T00 ERR ... Region:qmregion 0 is converged deltaE=-1.488956949e-05 RMS Dmat=2.039532386e-06 MaxDmat=1.056655171e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Region:polarregion 1 is converged deltaE=2.832842244e-12\r\n", + "T00 ERR ... 2024-10-18 5:16:54 --Total Energy all regions -40.24638408\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Job converged after 3 iterations.\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", @@ -3305,26 +3326,26 @@ "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 ... 2024-10-17 0:48:39 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n", - "T00 ERR ... 2024-10-17 0:48:39 --Inter Region SCF Iteration 1 of 50\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n", + "T00 ERR ... 2024-10-18 5:16:54 --Inter Region SCF Iteration 1 of 50\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:16:54 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:16:54 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 ... 2024-10-17 0:48:39 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Convergence Options:\r\n", + "T00 ERR ... 2024-10-18 5:16:55 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-10-18 5:16:55 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-10-18 5:16:55 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-10-18 5:16:55 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-10-18 5:16:55 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:16:55 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", @@ -3334,10 +3355,10 @@ "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 ... 2024-10-17 0:48:39 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:48:39 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:39 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-10-17 0:48:39 1350 External sites\r\n", + "T00 ERR ... 2024-10-18 5:16:55 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:16:55 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:16:55 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-10-18 5:16:55 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", @@ -3397,12 +3418,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:16:55 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:16:55 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-10-18 5:16:55 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-10-18 5:16:55 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-10-18 5:16:55 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:16:55 Calculating atom density for C" ] }, { @@ -3410,7 +3431,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Calculating atom density for H" + "T00 ERR ... 2024-10-18 5:16:55 Calculating atom density for H" ] }, { @@ -3418,10 +3439,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:40 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:16:55 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:40 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:16:55 Iteration 1 of 100" ] }, { @@ -3429,11 +3450,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Total Energy -40.1570486273\r\n", - "T00 ERR ... 2024-10-17 0:48:40 DIIs error 0.219689889334\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.1570486273\r\n", + "T00 ERR ... 2024-10-18 5:16:56 DIIs error 0.219689889334\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:40 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:16:56 Iteration 2 of 100" ] }, { @@ -3441,11 +3462,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Total Energy -40.1929958671\r\n", - "T00 ERR ... 2024-10-17 0:48:40 DIIs error 0.128777833988\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Delta Etot -0.0359472398464\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.1929958671\r\n", + "T00 ERR ... 2024-10-18 5:16:56 DIIs error 0.128777833988\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Delta Etot -0.0359472398464\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:40 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:16:56 Iteration 3 of 100" ] }, { @@ -3453,19 +3474,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Total Energy -40.209483865\r\n", - "T00 ERR ... 2024-10-17 0:48:40 DIIs error 0.0793411431108\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Delta Etot -0.016487997892\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.209483865\r\n", + "T00 ERR ... 2024-10-18 5:16:56 DIIs error 0.0793411431108\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Delta Etot -0.0164879978921\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:40 Iteration 4 of 100" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Total Energy -40.2401676261" + "T00 ERR ... 2024-10-18 5:16:56 Iteration 4 of 100" ] }, { @@ -3473,10 +3486,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:40 DIIs error 0.0296047735871\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Delta Etot -0.03068376106\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.2401676261\r\n", + "T00 ERR ... 2024-10-18 5:16:56 DIIs error 0.0296047735871\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Delta Etot -0.03068376106\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:40 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:16:56 Iteration 5 of 100" ] }, { @@ -3484,11 +3498,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Total Energy -40.24006075\r\n", - "T00 ERR ... 2024-10-17 0:48:40 DIIs error 0.0311802824608\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Delta Etot 0.000106876037727\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.24006075\r\n", + "T00 ERR ... 2024-10-18 5:16:56 DIIs error 0.0311802824608\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Delta Etot 0.000106876037691\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:40 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:16:56 Iteration 6 of 100" ] }, { @@ -3496,11 +3510,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Total Energy -40.2424135955\r\n", - "T00 ERR ... 2024-10-17 0:48:40 DIIs error 0.000315586011701\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Delta Etot -0.00235284545876\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.2424135955\r\n", + "T00 ERR ... 2024-10-18 5:16:56 DIIs error 0.000315586011746\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Delta Etot -0.00235284545865\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:40 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:16:56 Iteration 7 of 100" ] }, { @@ -3508,11 +3522,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Total Energy -40.2424138448\r\n", - "T00 ERR ... 2024-10-17 0:48:40 DIIs error 2.08700287239e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Delta Etot -2.49285427856e-07\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.2424138448\r\n", + "T00 ERR ... 2024-10-18 5:16:56 DIIs error 2.08700287062e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Delta Etot -2.49285470488e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:40 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:16:56 Iteration 8 of 100" ] }, { @@ -3520,11 +3534,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Total Energy -40.242413845\r\n", - "T00 ERR ... 2024-10-17 0:48:40 DIIs error 1.08550543445e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Delta Etot -2.62183164068e-10\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.242413845\r\n", + "T00 ERR ... 2024-10-18 5:16:56 DIIs error 1.08550543267e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Delta Etot -2.62218691205e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:40 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:16:56 Iteration 9 of 100" ] }, { @@ -3532,11 +3546,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Total Energy -40.2424138454\r\n", - "T00 ERR ... 2024-10-17 0:48:41 DIIs error 3.00317796864e-06\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Delta Etot -4.09769995713e-10\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.2424138454\r\n", + "T00 ERR ... 2024-10-18 5:16:56 DIIs error 3.00317797755e-06\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Delta Etot -4.0977710114e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:41 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:16:56 Iteration 10 of 100" ] }, { @@ -3544,11 +3558,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2024-10-17 0:48:41 DIIs error 8.25971400528e-07\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Delta Etot -3.22586402035e-11\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2024-10-18 5:16:56 DIIs error 8.25971365284e-07\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Delta Etot -3.22160076394e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:41 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:16:56 Iteration 11 of 100" ] }, { @@ -3556,13 +3570,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2024-10-17 0:48:41 DIIs error 1.31692411458e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Delta Etot -2.58637555817e-12\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Total Energy has converged to -2.58637556e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692411e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Final Single Point Energy -40.2424138455 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Final Local Exc contribution -5.18435611699 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Final Non Local Ex contribution -1.63928269767 Ha\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2024-10-18 5:16:56 DIIs error 1.31692104039e-09\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Delta Etot -2.59348098552e-12\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Total Energy has converged to -2.59348099e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692104e-09\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Final Single Point Energy -40.2424138455 Ha\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Final Local Exc contribution -5.18435611699 Ha\r\n", + "T00 ERR ... 2024-10-18 5:16:56 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", @@ -3582,24 +3596,17 @@ "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 ... 2024-10-17 0:48:41 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.00699744426793\r\n", - "\t\t dy=0.00987002179615\r\n", + "\t\t dy=0.00987002179614\r\n", "\t\t dz=-0.00920995433495\r\n", - "T00 ERR ... Writing result to temp.orb" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:48:41 DFT calculation took 1.802020553 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:41 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:48:41 GW level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:48:41 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... Writing result to temp.orb\r\n", + "T00 ERR ... 2024-10-18 5:16:56 DFT calculation took 1.820912968 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:16:56 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:16:56 GW level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:16:56 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-10-17 0:48:41 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-10-18 5:16:56 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", @@ -3614,22 +3621,21 @@ "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 ... 2024-10-17 0:48:41 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-10-17 0:48:41 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-10-18 5:16:56 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:16:56 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 ... 2024-10-17 0:48:41 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:48:41 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:48:41 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:16:56 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:16:56 Calculated Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -3637,10 +3643,18 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-10-17 0:48:41 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-10-18 5:16:56 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-10-18 5:16:56 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -3667,8 +3681,8 @@ "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 ... 2024-10-17 0:48:41 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-10-17 0:48:41 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:16:56 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-10-18 5:16:56 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", @@ -3687,23 +3701,23 @@ "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 ... 2024-10-17 0:48:41 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:41 GW calculation took 0.131327808 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:41 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:48:41 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:48:41 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:48:41 0 20 \t 1.31e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:41 1 35 \t 1.50e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:41 2 50 \t 8.18e-04 \t 20.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:41 3 61 \t 7.36e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:48:41-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:41- Davidson ran for 0.007712846secs.\r\n", - "T00 ERR ... 2024-10-17 0:48:41-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-10-18 5:16:56 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:16:56 GW calculation took 0.12958154 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:16:56 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:16:56 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:16:56 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:16:56 0 20 \t 1.31e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:16:56 1 35 \t 1.50e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:16:56 2 50 \t 8.18e-04 \t 20.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:16:56 3 61 \t 7.36e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:16:56-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:16:56- Davidson ran for 0.007517517secs.\r\n", + "T00 ERR ... 2024-10-18 5:16:56-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:16:56 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", @@ -3726,23 +3740,23 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 10 Omega = +14.350510850863 eV lamdba = +86.41 nm = +22.8512 = -8.5007\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:41 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:41 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:48:41 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:48:41 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:48:41 0 20 \t 1.27e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:41 1 35 \t 1.28e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:41 2 50 \t 9.49e-04 \t 50.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:41 3 60 \t 3.43e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:48:41-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:41- Davidson ran for 0.007795591secs.\r\n", - "T00 ERR ... 2024-10-17 0:48:41-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-10-18 5:16:56 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:16:56 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:16:56 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:16:56 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:16:56 0 20 \t 1.27e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:16:56 1 35 \t 1.28e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:16:56 2 50 \t 9.49e-04 \t 50.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:16:56 3 60 \t 3.43e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:16:56-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:16:56- Davidson ran for 0.007751747secs.\r\n", + "T00 ERR ... 2024-10-18 5:16:56-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:16:56 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 ... S = 1 Omega = +13.885549497859 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", "T00 ERR ... HOMO-0 -> LUMO+0 : 99.6%\r\n", "T00 ERR ... \r\n", @@ -3765,24 +3779,31 @@ "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 ... 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 ... 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 ... 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 = +16.009228355992 eV lamdba = +77.46 nm = +23.1898 = +2.2410 = -9.4215\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.9436 dy = -0.9034 dz = +0.5293 |d|^2 = +1.9867 f = +0.7792\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9436 dy = +0.9034 dz = -0.5293 |d|^2 = +1.9867 f = +0.7792\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 60.0%\r\n", "T00 ERR ... \r\n", "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 ... 2024-10-17 0:48:41 BSE calculation took 0.018101153 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:41 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-10-18 5:16:56 BSE calculation took 0.017777531 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:16:56 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 ... 2024-10-17 0:48:41 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Evaluating interaction between polarregion 1 and qmregion 0" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -3791,14 +3812,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:48:41 CG: #iterations: 6, estimated error: 2.1616342707e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:16:57 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 ... 2024-10-17 0:48:41 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-10-18 5:16:57 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -3807,27 +3828,27 @@ "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 ... 2024-10-17 0:48:41 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n", - "T00 ERR ... 2024-10-17 0:48:41 --Total Energy all regions -39.73109965\r\n", - "T00 ERR ... 2024-10-17 0:48:41 --Inter Region SCF Iteration 2 of 50\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n", + "T00 ERR ... 2024-10-18 5:16:57 --Total Energy all regions -39.73109965\r\n", + "T00 ERR ... 2024-10-18 5:16:57 --Inter Region SCF Iteration 2 of 50\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:16:57 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:16:57 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 ... 2024-10-17 0:48:41 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Convergence Options:\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:16:57 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", @@ -3837,10 +3858,10 @@ "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 ... 2024-10-17 0:48:41 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:48:41 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:41 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-10-17 0:48:41 1350 External sites\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:16:57 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:16:57 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-10-18 5:16:57 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 +0.0058 -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", @@ -3900,12 +3921,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:16:57 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Calculating atom density for C" ] }, { @@ -3913,7 +3934,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:42 Calculating atom density for H" + "T00 ERR ... 2024-10-18 5:16:58 Calculating atom density for H" ] }, { @@ -3921,10 +3942,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:42 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:16:58 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:42 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:16:58 Iteration 1 of 100" ] }, { @@ -3932,11 +3953,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:42 Total Energy -40.14677432\r\n", - "T00 ERR ... 2024-10-17 0:48:42 DIIs error 0.219658442692\r\n", - "T00 ERR ... 2024-10-17 0:48:42 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:16:58 Total Energy -40.14677432\r\n", + "T00 ERR ... 2024-10-18 5:16:58 DIIs error 0.219658442692\r\n", + "T00 ERR ... 2024-10-18 5:16:58 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:42 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:16:58 Iteration 2 of 100" ] }, { @@ -3944,11 +3965,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:42 Total Energy -40.1826940559\r\n", - "T00 ERR ... 2024-10-17 0:48:42 DIIs error 0.128764565669\r\n", - "T00 ERR ... 2024-10-17 0:48:42 Delta Etot -0.0359197359127\r\n", + "T00 ERR ... 2024-10-18 5:16:58 Total Energy -40.1826940559\r\n", + "T00 ERR ... 2024-10-18 5:16:58 DIIs error 0.128764565669\r\n", + "T00 ERR ... 2024-10-18 5:16:58 Delta Etot -0.0359197359127\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:42 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:16:58 Iteration 3 of 100" ] }, { @@ -3956,11 +3977,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.1991688244\r\n", - "T00 ERR ... 2024-10-17 0:48:43 DIIs error 0.079338018363\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Delta Etot -0.0164747684454\r\n", + "T00 ERR ... 2024-10-18 5:16:58 Total Energy -40.1991688244\r\n", + "T00 ERR ... 2024-10-18 5:16:58 DIIs error 0.079338018363\r\n", + "T00 ERR ... 2024-10-18 5:16:58 Delta Etot -0.0164747684455\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:43 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:16:58 Iteration 4 of 100" ] }, { @@ -3968,11 +3989,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.2298305277\r\n", - "T00 ERR ... 2024-10-17 0:48:43 DIIs error 0.0296198858708\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Delta Etot -0.030661703319\r\n", + "T00 ERR ... 2024-10-18 5:16:58 Total Energy -40.2298305277\r\n", + "T00 ERR ... 2024-10-18 5:16:58 DIIs error 0.0296198858708\r\n", + "T00 ERR ... 2024-10-18 5:16:58 Delta Etot -0.030661703319\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:43 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:16:58 Iteration 5 of 100" ] }, { @@ -3980,11 +4001,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.2297226299\r\n", - "T00 ERR ... 2024-10-17 0:48:43 DIIs error 0.0311999755746\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Delta Etot 0.000107897781845\r\n", + "T00 ERR ... 2024-10-18 5:16:58 Total Energy -40.2297226299\r\n", + "T00 ERR ... 2024-10-18 5:16:58 DIIs error 0.0311999755746\r\n", + "T00 ERR ... 2024-10-18 5:16:58 Delta Etot 0.000107897781838\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:43 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:16:58 Iteration 6 of 100" ] }, { @@ -3992,11 +4013,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.232074057\r\n", - "T00 ERR ... 2024-10-17 0:48:43 DIIs error 0.000319005894105\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Delta Etot -0.00235142707852\r\n", + "T00 ERR ... 2024-10-18 5:16:58 Total Energy -40.232074057\r\n", + "T00 ERR ... 2024-10-18 5:16:58 DIIs error 0.000319005894105\r\n", + "T00 ERR ... 2024-10-18 5:16:58 Delta Etot -0.0023514270785\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:43 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:16:58 Iteration 7 of 100" ] }, { @@ -4004,11 +4025,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.2320743119\r\n", - "T00 ERR ... 2024-10-17 0:48:43 DIIs error 2.08042243881e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Delta Etot -2.54917402742e-07\r\n", + "T00 ERR ... 2024-10-18 5:16:58 Total Energy -40.2320743119\r\n", + "T00 ERR ... 2024-10-18 5:16:58 DIIs error 2.08042243887e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:58 Delta Etot -2.54917381426e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:43 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:16:58 Iteration 8 of 100" ] }, { @@ -4016,11 +4037,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.2320743122\r\n", - "T00 ERR ... 2024-10-17 0:48:43 DIIs error 1.08535260352e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Delta Etot -2.55056420428e-10\r\n", + "T00 ERR ... 2024-10-18 5:16:58 Total Energy -40.2320743122\r\n", + "T00 ERR ... 2024-10-18 5:16:58 DIIs error 1.0853526039e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:58 Delta Etot -2.55099052993e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:43 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:16:58 Iteration 9 of 100" ] }, { @@ -4028,11 +4049,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.2320743126\r\n", - "T00 ERR ... 2024-10-17 0:48:43 DIIs error 3.02455658612e-06\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Delta Etot -4.09151823533e-10\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Total Energy -40.2320743126\r\n", + "T00 ERR ... 2024-10-18 5:16:59 DIIs error 3.02455658105e-06\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Delta Etot -4.09173139815e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:43 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:16:59 Iteration 10 of 100" ] }, { @@ -4040,19 +4061,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.2320743126\r\n", - "T00 ERR ... 2024-10-17 0:48:43 DIIs error 8.29597278942e-07\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Delta Etot -3.26920712723e-11\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Total Energy -40.2320743126\r\n", + "T00 ERR ... 2024-10-18 5:16:59 DIIs error 8.29597289139e-07\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Delta Etot -3.26991766997e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:43 Iteration 11 of 100" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.2320743126" + "T00 ERR ... 2024-10-18 5:16:59 Iteration 11 of 100" ] }, { @@ -4060,12 +4073,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:43 DIIs error 1.36676135919e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Delta Etot -2.65032440439e-12\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Total Energy has converged to -2.6503244e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36676136e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Final Single Point Energy -40.2320743126 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Final Local Exc contribution -5.1843025672 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Final Non Local Ex contribution -1.63926814108 Ha\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Total Energy -40.2320743126\r\n", + "T00 ERR ... 2024-10-18 5:16:59 DIIs error 1.3667582009e-09\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Delta Etot -2.6147972676e-12\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Total Energy has converged to -2.61479727e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3667582e-09\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Final Single Point Energy -40.2320743126 Ha\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Final Local Exc contribution -5.1843025672 Ha\r\n", + "T00 ERR ... 2024-10-18 5:16:59 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", @@ -4085,17 +4099,17 @@ "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 ... 2024-10-17 0:48:43 Electric Dipole is[e*bohr]:\r\n", - "\t\t dx=0.0112734632169\r\n", - "\t\t dy=0.0290091967915\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Electric Dipole is[e*bohr]:\r\n", + "\t\t dx=0.011273463217\r\n", + "\t\t dy=0.0290091967914\r\n", "\t\t dz=-0.0123141534073\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-10-17 0:48:43 DFT calculation took 1.812391457 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:43 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:48:43 GW level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:48:43 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-10-18 5:16:59 DFT calculation took 1.807837138 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:16:59 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:16:59 GW level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:16:59 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-10-17 0:48:43 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-10-18 5:16:59 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", @@ -4110,22 +4124,29 @@ "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 ... 2024-10-17 0:48:43 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-10-17 0:48:43 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-10-18 5:16:59 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:16:59 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 ... 2024-10-17 0:48:43 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:48:43 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:48:43 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:16:59 DFT data was created by xtp" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:16:59 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:16:59 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -4133,10 +4154,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-10-17 0:48:43 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-10-18 5:16:59 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-10-18 5:16:59 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -4163,8 +4184,8 @@ "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 ... 2024-10-17 0:48:43 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-10-17 0:48:43 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:16:59 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-10-18 5:16:59 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", @@ -4183,23 +4204,23 @@ "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 ... 2024-10-17 0:48:43 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:43 GW calculation took 0.131145518 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:43 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:48:43 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:48:43 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:48:43 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:43 1 35 \t 1.45e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:43 2 50 \t 8.75e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:43 3 62 \t 3.03e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:48:43-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:43- Davidson ran for 0.007536436secs.\r\n", - "T00 ERR ... 2024-10-17 0:48:43-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-10-18 5:16:59 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:16:59 GW calculation took 0.143539017 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:16:59 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:16:59 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:16:59 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:16:59 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:16:59 1 35 \t 1.45e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:16:59 2 50 \t 8.75e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:16:59 3 62 \t 3.03e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:16:59-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:16:59- Davidson ran for 0.00745528secs.\r\n", + "T00 ERR ... 2024-10-18 5:16:59-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:16:59 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", @@ -4223,21 +4244,21 @@ "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 ... 2024-10-17 0:48:43 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:43 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:48:43 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:48:43 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:48:43 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:43 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:43 2 50 \t 9.29e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:43 3 61 \t 3.27e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:48:43-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:43- Davidson ran for 0.008141404secs.\r\n", - "T00 ERR ... 2024-10-17 0:48:43-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-10-18 5:16:59 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:16:59 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:16:59 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:16:59 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:16:59 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:16:59 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:16:59 2 50 \t 9.29e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:16:59 3 61 \t 3.27e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:16:59-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:16:59- Davidson ran for 0.008165045secs.\r\n", + "T00 ERR ... 2024-10-18 5:16:59-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:16:59 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", @@ -4255,33 +4276,33 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1529 dy = -0.0502 dz = +0.0252 |d|^2 = +0.0265 f = +0.0095\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 72.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 5 Omega = +14.603053905138 eV lamdba = +84.91 nm = +22.7986 = +0.2993 = -8.4949\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0385 dy = -0.1014 dz = -0.1684 |d|^2 = +0.0401 f = +0.0144\r\n", + "T00 ERR ... S = 5 Omega = +14.603053905139 eV lamdba = +84.91 nm = +22.7986 = +0.2993 = -8.4949\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0385 dy = +0.1014 dz = +0.1684 |d|^2 = +0.0401 f = +0.0144\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 56.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +14.628354968692 eV lamdba = +84.77 nm = +22.8413 = +0.2732 = -8.4861\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0961 dy = +0.0026 dz = -0.0759 |d|^2 = +0.0150 f = +0.0054\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0961 dy = -0.0026 dz = +0.0759 |d|^2 = +0.0150 f = +0.0054\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 7 Omega = +14.982533297410 eV lamdba = +82.76 nm = +22.8486 = +0.7042 = -8.5702\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0429 dy = -0.0570 dz = -0.0722 |d|^2 = +0.0103 f = +0.0038\r\n", + "T00 ERR ... S = 7 Omega = +14.982533297411 eV lamdba = +82.76 nm = +22.8486 = +0.7042 = -8.5702\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0429 dy = +0.0570 dz = +0.0722 |d|^2 = +0.0103 f = +0.0038\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.000944926913 eV lamdba = +82.66 nm = +22.8816 = +0.6835 = -8.5641\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0296 dy = +0.0511 dz = -0.0238 |d|^2 = +0.0041 f = +0.0015\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0296 dy = -0.0511 dz = +0.0238 |d|^2 = +0.0041 f = +0.0015\r\n", "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 = +16.029823152365 eV lamdba = +77.36 nm = +23.2244 = +2.2960 = -9.4906\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 ... 2024-10-17 0:48:43 BSE calculation took 0.018281247 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:43 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-10-18 5:16:59 BSE calculation took 0.018231676 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:16:59 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -4290,14 +4311,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:48:44 CG: #iterations: 6, estimated error: 2.17453665036e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:16:59 CG: #iterations: 6, estimated error: 2.17453665036e-05\r\n", "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 ... 2024-10-17 0:48:44 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Writing checkpoint to checkpoint_iter_2.hdf5" + "T00 ERR ... 2024-10-18 5:16:59 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Writing checkpoint to checkpoint_iter_2.hdf5" ] }, { @@ -4306,27 +4327,27 @@ "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 ... 2024-10-17 0:48:44 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n", - "T00 ERR ... 2024-10-17 0:48:44 --Total Energy all regions -39.72152455\r\n", - "T00 ERR ... 2024-10-17 0:48:44 --Inter Region SCF Iteration 3 of 50\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n", + "T00 ERR ... 2024-10-18 5:16:59 --Total Energy all regions -39.72152455\r\n", + "T00 ERR ... 2024-10-18 5:16:59 --Inter Region SCF Iteration 3 of 50\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:16:59 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:16:59 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 ... 2024-10-17 0:48:44 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Convergence Options:\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:16:59 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", @@ -4336,10 +4357,10 @@ "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 ... 2024-10-17 0:48:44 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:48:44 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:44 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-10-17 0:48:44 1350 External sites\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:16:59 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:16:59 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-10-18 5:16:59 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 +0.0076 -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", @@ -4399,12 +4420,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:16:59 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Using hybrid functional with alpha=0.25" ] }, { @@ -4412,7 +4430,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Calculating atom density for H" + "T00 ERR ... 2024-10-18 5:16:59 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Calculating atom density for C" ] }, { @@ -4420,10 +4440,18 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:45 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:17:0 Calculating atom density for H" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:17:0 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:45 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:17:0 Iteration 1 of 100" ] }, { @@ -4431,11 +4459,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.1461104361\r\n", - "T00 ERR ... 2024-10-17 0:48:45 DIIs error 0.219657090107\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:17:0 Total Energy -40.1461104361\r\n", + "T00 ERR ... 2024-10-18 5:17:0 DIIs error 0.219657090107\r\n", + "T00 ERR ... 2024-10-18 5:17:0 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:45 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:17:0 Iteration 2 of 100" ] }, { @@ -4443,11 +4471,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.1820291538\r\n", - "T00 ERR ... 2024-10-17 0:48:45 DIIs error 0.128764191557\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Delta Etot -0.0359187177227\r\n", + "T00 ERR ... 2024-10-18 5:17:0 Total Energy -40.1820291538\r\n", + "T00 ERR ... 2024-10-18 5:17:0 DIIs error 0.128764191557\r\n", + "T00 ERR ... 2024-10-18 5:17:0 Delta Etot -0.0359187177227\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:45 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:17:0 Iteration 3 of 100" ] }, { @@ -4455,11 +4483,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.1985034856\r\n", - "T00 ERR ... 2024-10-17 0:48:45 DIIs error 0.0793380177009\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Delta Etot -0.016474331752\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.1985034856\r\n", + "T00 ERR ... 2024-10-18 5:17:1 DIIs error 0.0793380177009\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Delta Etot -0.0164743317519\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:45 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:17:1 Iteration 4 of 100" ] }, { @@ -4467,11 +4495,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.2291644176\r\n", - "T00 ERR ... 2024-10-17 0:48:45 DIIs error 0.0296232169398\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Delta Etot -0.0306609320061\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.2291644176\r\n", + "T00 ERR ... 2024-10-18 5:17:1 DIIs error 0.0296232169398\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Delta Etot -0.0306609320061\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:45 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:17:1 Iteration 5 of 100" ] }, { @@ -4479,11 +4507,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.2290565164\r\n", - "T00 ERR ... 2024-10-17 0:48:45 DIIs error 0.0312032228138\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Delta Etot 0.000107901128743\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.2290565164\r\n", + "T00 ERR ... 2024-10-18 5:17:1 DIIs error 0.0312032228138\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Delta Etot 0.000107901128757\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:45 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:17:1 Iteration 6 of 100" ] }, { @@ -4491,11 +4519,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.2314078768\r\n", - "T00 ERR ... 2024-10-17 0:48:45 DIIs error 0.000319032567229\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Delta Etot -0.00235136040767\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.2314078768\r\n", + "T00 ERR ... 2024-10-18 5:17:1 DIIs error 0.000319032567217\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Delta Etot -0.00235136040772\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:45 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:17:1 Iteration 7 of 100" ] }, { @@ -4503,11 +4531,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.2314081318\r\n", - "T00 ERR ... 2024-10-17 0:48:45 DIIs error 2.06134471772e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Delta Etot -2.54969236835e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.2314081318\r\n", + "T00 ERR ... 2024-10-18 5:17:1 DIIs error 2.06134471893e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Delta Etot -2.54969236835e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:45 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:17:1 Iteration 8 of 100" ] }, { @@ -4515,11 +4543,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.2314081321\r\n", - "T00 ERR ... 2024-10-17 0:48:45 DIIs error 1.08375740216e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Delta Etot -2.4862600867e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.2314081321\r\n", + "T00 ERR ... 2024-10-18 5:17:1 DIIs error 1.08375740304e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Delta Etot -2.48590481533e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:45 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:17:1 Iteration 9 of 100" ] }, { @@ -4527,11 +4555,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.2314081325\r\n", - "T00 ERR ... 2024-10-17 0:48:45 DIIs error 3.25965787192e-06\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Delta Etot -3.98721056172e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.2314081325\r\n", + "T00 ERR ... 2024-10-18 5:17:1 DIIs error 3.25965789751e-06\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Delta Etot -3.98756583309e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:45 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:17:1 Iteration 10 of 100" ] }, { @@ -4539,11 +4567,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.2314081325\r\n", - "T00 ERR ... 2024-10-17 0:48:45 DIIs error 8.8868825373e-07\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Delta Etot -3.91153776036e-11\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.2314081325\r\n", + "T00 ERR ... 2024-10-18 5:17:1 DIIs error 8.88688269636e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Delta Etot -3.91082721762e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:45 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:17:1 Iteration 11 of 100" ] }, { @@ -4551,13 +4579,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Total Energy -40.2314081325\r\n", - "T00 ERR ... 2024-10-17 0:48:46 DIIs error 1.37595469064e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Delta Etot -2.83506551568e-12\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Total Energy has converged to -2.83506552e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37595469e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Final Single Point Energy -40.2314081325 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Final Local Exc contribution -5.18429843973 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Final Non Local Ex contribution -1.63926687355 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.2314081325\r\n", + "T00 ERR ... 2024-10-18 5:17:1 DIIs error 1.37597294195e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Delta Etot -2.84217094304e-12\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Total Energy has converged to -2.84217094e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37597294e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Final Single Point Energy -40.2314081325 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Final Local Exc contribution -5.18429843973 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:1 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", @@ -4577,17 +4605,24 @@ "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 ... 2024-10-17 0:48:46 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-10-18 5:17:1 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 ... 2024-10-17 0:48:46 DFT calculation took 1.804982773 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:46 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:48:46 GW level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:48:46 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:1 DFT calculation took 1.811265371 seconds." + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:17:1 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:1 GW level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:1 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-10-17 0:48:46 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:1 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", @@ -4602,29 +4637,22 @@ "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 ... 2024-10-17 0:48:46 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-10-17 0:48:46 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-10-18 5:17:1 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:1 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 ... 2024-10-17 0:48:46 DFT data was created by xtp" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:48:46 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:48:46 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:17:1 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:1 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:1 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -4632,10 +4660,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-10-17 0:48:46 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-10-18 5:17:1 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-10-18 5:17:1 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -4662,8 +4690,8 @@ "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 ... 2024-10-17 0:48:46 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-10-17 0:48:46 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:1 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-10-18 5:17:1 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", @@ -4682,27 +4710,27 @@ "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 ... 2024-10-17 0:48:46 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:46 GW calculation took 0.131922279 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:46 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:48:46 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:48:46 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:48:46 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:46 1 35 \t 1.43e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:46 2 50 \t 8.71e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:46 3 62 \t 2.86e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:48:46-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:46- Davidson ran for 0.007339266secs.\r\n", - "T00 ERR ... 2024-10-17 0:48:46-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-10-18 5:17:1 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:1 GW calculation took 0.143943854 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:1 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:1 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:1 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:1 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:1 1 35 \t 1.43e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:1 2 50 \t 8.71e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:1 3 62 \t 2.86e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:1-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:1- Davidson ran for 0.007208757secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:1-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:1 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", - "T00 ERR ... T = 2 Omega = +11.766167613176 eV lamdba = +105.39 nm = +22.9570 = -11.1909\r\n", + "T00 ERR ... T = 2 Omega = +11.766167613177 eV lamdba = +105.39 nm = +22.9570 = -11.1909\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 3 Omega = +11.816411199883 eV lamdba = +104.94 nm = +22.4167 = -10.6003\r\n", "T00 ERR ... \r\n", @@ -4717,28 +4745,28 @@ "T00 ERR ... T = 8 Omega = +14.135966276687 eV lamdba = +87.72 nm = +22.7404 = -8.6044\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 72.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 9 Omega = +14.222665296471 eV lamdba = +87.18 nm = +22.8412 = -8.6185\r\n", + "T00 ERR ... T = 9 Omega = +14.222665296472 eV lamdba = +87.18 nm = +22.8412 = -8.6185\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 10 Omega = +14.366470176068 eV lamdba = +86.31 nm = +22.8589 = -8.4924\r\n", + "T00 ERR ... T = 10 Omega = +14.366470176069 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 ... 2024-10-17 0:48:46 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:46 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:48:46 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:48:46 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:48:46 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:46 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:46 2 50 \t 9.31e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:46 3 61 \t 3.33e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:48:46-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:46- Davidson ran for 0.008173194secs.\r\n", - "T00 ERR ... 2024-10-17 0:48:46-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-10-18 5:17:1 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:1 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:1 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:1 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:1 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:1 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:1 2 50 \t 9.31e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:1 3 61 \t 3.33e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:1-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:1- Davidson ran for 0.008190162secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:1-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", - "T00 ERR ... S = 1 Omega = +13.844365793552 eV lamdba = +89.57 nm = +21.2221 = +0.9871 = -8.3648\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", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.8%\r\n", "T00 ERR ... \r\n", @@ -4750,37 +4778,37 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6219 dy = -0.2945 dz = +0.6416 |d|^2 = +0.8850 f = +0.3027\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 4 Omega = +14.556199454884 eV lamdba = +85.19 nm = +22.7280 = +0.3296 = -8.5013\r\n", + "T00 ERR ... S = 4 Omega = +14.556199454885 eV lamdba = +85.19 nm = +22.7280 = +0.3296 = -8.5013\r\n", "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 = +14.601670280806 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 ... 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 = +14.987794406127 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", + "T00 ERR ... S = 8 Omega = +15.009516911839 eV lamdba = +82.61 nm = +22.8976 = +0.6730 = -8.5611\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0278 dy = +0.0470 dz = -0.0334 |d|^2 = +0.0041 f = +0.0015\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 66.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 9 Omega = +16.000038454809 eV lamdba = +77.50 nm = +23.1718 = +2.1983 = -9.3700\r\n", + "T00 ERR ... S = 9 Omega = +16.000038454810 eV lamdba = +77.50 nm = +23.1718 = +2.1983 = -9.3700\r\n", "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 = +16.031040524095 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 ... 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 ... 2024-10-17 0:48:46 BSE calculation took 0.018031037 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:46 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-10-18 5:17:1 BSE calculation took 0.017908267 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:1 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -4789,21 +4817,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Evaluating interaction between polarregion 1 and staticregion 2" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:48:46 CG: #iterations: 5, estimated error: 3.94306387929e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:17:2 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 ... 2024-10-17 0:48:46 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Writing checkpoint to checkpoint_iter_3.hdf5" + "T00 ERR ... 2024-10-18 5:17:2 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Writing checkpoint to checkpoint_iter_3.hdf5" ] }, { @@ -4812,34 +4833,27 @@ "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 ... 2024-10-17 0:48:46 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n", - "T00 ERR ... 2024-10-17 0:48:46 --Total Energy all regions -39.72103533\r\n", - "T00 ERR ... 2024-10-17 0:48:46 --Inter Region SCF Iteration 4 of 50\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n", + "T00 ERR ... 2024-10-18 5:17:2 --Total Energy all regions -39.72103533\r\n", + "T00 ERR ... 2024-10-18 5:17:2 --Inter Region SCF Iteration 4 of 50\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:2 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:2 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" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Convergence Options:\r\n", + "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:2 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", @@ -4849,10 +4863,10 @@ "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 ... 2024-10-17 0:48:46 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:48:46 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:46 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-10-17 0:48:46 1350 External sites\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:17:2 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:2 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-10-18 5:17:2 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", @@ -4912,9 +4926,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-10-18 5:17:2 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Calculating atom density for C" ] }, { @@ -4922,9 +4939,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:17:3 Calculating atom density for H" ] }, { @@ -4932,18 +4947,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:47 Calculating atom density for H" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:48:47 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:17:3 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:47 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:17:3 Iteration 1 of 100" ] }, { @@ -4951,11 +4958,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:47 Total Energy -40.1458598207\r\n", - "T00 ERR ... 2024-10-17 0:48:47 DIIs error 0.219656742681\r\n", - "T00 ERR ... 2024-10-17 0:48:47 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.1458598207\r\n", + "T00 ERR ... 2024-10-18 5:17:3 DIIs error 0.219656742681\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:47 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:17:3 Iteration 2 of 100" ] }, { @@ -4963,11 +4970,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:47 Total Energy -40.18177831\r\n", - "T00 ERR ... 2024-10-17 0:48:47 DIIs error 0.128764129509\r\n", - "T00 ERR ... 2024-10-17 0:48:47 Delta Etot -0.0359184893321\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.18177831\r\n", + "T00 ERR ... 2024-10-18 5:17:3 DIIs error 0.128764129509\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Delta Etot -0.0359184893321\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:47 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:17:3 Iteration 3 of 100" ] }, { @@ -4975,11 +4982,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:47 Total Energy -40.1982525566\r\n", - "T00 ERR ... 2024-10-17 0:48:47 DIIs error 0.0793380371981\r\n", - "T00 ERR ... 2024-10-17 0:48:47 Delta Etot -0.0164742465678\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.1982525566\r\n", + "T00 ERR ... 2024-10-18 5:17:3 DIIs error 0.0793380371981\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Delta Etot -0.0164742465678\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:47 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:17:3 Iteration 4 of 100" ] }, { @@ -4987,11 +4994,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:47 Total Energy -40.2289133259\r\n", - "T00 ERR ... 2024-10-17 0:48:47 DIIs error 0.0296216588801\r\n", - "T00 ERR ... 2024-10-17 0:48:47 Delta Etot -0.0306607692472\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.2289133259\r\n", + "T00 ERR ... 2024-10-18 5:17:3 DIIs error 0.0296216588801\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Delta Etot -0.0306607692472\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:47 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:17:3 Iteration 5 of 100" ] }, { @@ -4999,11 +5006,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:47 Total Energy -40.2288054327\r\n", - "T00 ERR ... 2024-10-17 0:48:47 DIIs error 0.0312016728405\r\n", - "T00 ERR ... 2024-10-17 0:48:47 Delta Etot 0.000107893193842\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.2288054327\r\n", + "T00 ERR ... 2024-10-18 5:17:3 DIIs error 0.0312016728405\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Delta Etot 0.000107893193842\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:47 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:17:3 Iteration 6 of 100" ] }, { @@ -5011,11 +5018,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Total Energy -40.2311567742\r\n", - "T00 ERR ... 2024-10-17 0:48:48 DIIs error 0.000318998771135\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Delta Etot -0.00235134156112\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.2311567742\r\n", + "T00 ERR ... 2024-10-18 5:17:3 DIIs error 0.000318998771132\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Delta Etot -0.00235134156115\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:48 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:17:3 Iteration 7 of 100" ] }, { @@ -5023,11 +5030,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Total Energy -40.2311570292\r\n", - "T00 ERR ... 2024-10-17 0:48:48 DIIs error 2.05176369871e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Delta Etot -2.54942086997e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.2311570292\r\n", + "T00 ERR ... 2024-10-18 5:17:3 DIIs error 2.05176369479e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Delta Etot -2.54942115419e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:48 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:17:3 Iteration 8 of 100" ] }, { @@ -5035,11 +5042,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Total Energy -40.2311570294\r\n", - "T00 ERR ... 2024-10-17 0:48:48 DIIs error 1.08288602686e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Delta Etot -2.45719888881e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.2311570294\r\n", + "T00 ERR ... 2024-10-18 5:17:3 DIIs error 1.08288602081e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Delta Etot -2.45712783453e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:48 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:17:3 Iteration 9 of 100" ] }, { @@ -5047,11 +5054,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Total Energy -40.2311570298\r\n", - "T00 ERR ... 2024-10-17 0:48:48 DIIs error 3.38123576717e-06\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Delta Etot -3.93676202748e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.2311570298\r\n", + "T00 ERR ... 2024-10-18 5:17:3 DIIs error 3.38123568623e-06\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Delta Etot -3.93612253902e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:48 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:17:3 Iteration 10 of 100" ] }, { @@ -5059,11 +5066,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Total Energy -40.2311570298\r\n", - "T00 ERR ... 2024-10-17 0:48:48 DIIs error 9.0155882002e-07\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Delta Etot -4.23057144872e-11\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.2311570298\r\n", + "T00 ERR ... 2024-10-18 5:17:3 DIIs error 9.01558775509e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Delta Etot -4.23128199145e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:48 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:17:3 Iteration 11 of 100" ] }, { @@ -5071,13 +5078,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Total Energy -40.2311570298\r\n", - "T00 ERR ... 2024-10-17 0:48:48 DIIs error 1.37150355102e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Delta Etot -2.8492763704e-12\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Total Energy has converged to -2.84927637e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37150355e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Final Single Point Energy -40.2311570298 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Final Local Exc contribution -5.1842972773 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Final Non Local Ex contribution -1.63926650414 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Total Energy -40.2311570298\r\n", + "T00 ERR ... 2024-10-18 5:17:4 DIIs error 1.37148094737e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Delta Etot -2.89190893454e-12\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Total Energy has converged to -2.89190893e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37148095e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Final Single Point Energy -40.2311570298 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Final Local Exc contribution -5.1842972773 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:4 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", @@ -5097,17 +5104,17 @@ "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 ... 2024-10-17 0:48:48 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-10-18 5:17:4 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 ... 2024-10-17 0:48:48 DFT calculation took 1.805993147 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:48 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:48:48 GW level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:48:48 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:4 DFT calculation took 1.806806043 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:4 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:4 GW level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:4 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-10-17 0:48:48 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:4 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", @@ -5122,18 +5129,29 @@ "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 ... 2024-10-17 0:48:48 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-10-17 0:48:48 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-10-18 5:17:4 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:4 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 ... 2024-10-17 0:48:48 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Loaded Auxbasis Set aux-def2-svp" + "T00 ERR ... 2024-10-18 5:17:4 DFT data was created by xtp" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:4 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:4 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -5141,10 +5159,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:48:48 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:48:48 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:17:4 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-10-18 5:17:4 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -5152,10 +5170,6 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-10-17 0:48:48 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215499 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", @@ -5175,8 +5189,8 @@ "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 ... 2024-10-17 0:48:48 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-10-17 0:48:48 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:4 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-10-18 5:17:4 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", @@ -5195,23 +5209,23 @@ "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 ... 2024-10-17 0:48:48 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:48 GW calculation took 0.131339003 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:48 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:48:48 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:48:48 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:48:48 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:48 1 35 \t 1.42e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:48 2 50 \t 8.66e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:48 3 62 \t 2.83e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:48:48-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:48- Davidson ran for 0.007601319secs.\r\n", - "T00 ERR ... 2024-10-17 0:48:48-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-10-18 5:17:4 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:4 GW calculation took 0.139887836 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:4 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:4 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:4 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:4 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:4 1 35 \t 1.42e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:4 2 50 \t 8.66e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:4 3 62 \t 2.83e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:4-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:4- Davidson ran for 0.007378385secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:4-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.596180714271 eV lamdba = +106.93 nm = +22.8066 = -11.2105\r\n", "T00 ERR ... \r\n", @@ -5234,29 +5248,22 @@ "T00 ERR ... \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 ... " - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:48 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:48:48 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:48:48 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:48:48 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:48 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:48 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:48 3 61 \t 3.36e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:48:48-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:48- Davidson ran for 0.012040187secs.\r\n", - "T00 ERR ... 2024-10-17 0:48:48-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Solved BSE for singlets \r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2024-10-18 5:17:4 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:4 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:4 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:4 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:4 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:4 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:4 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:4 3 61 \t 3.36e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:4-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:4- Davidson ran for 0.008041813secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:4-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:4 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", @@ -5266,7 +5273,7 @@ "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 ... S = 3 Omega = +13.964478239547 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 ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", @@ -5275,11 +5282,11 @@ "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", @@ -5294,13 +5301,13 @@ "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 ... 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 ... 2024-10-17 0:48:48 BSE calculation took 0.022222391 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:48 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-10-18 5:17:4 BSE calculation took 0.017964844 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:4 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -5309,8 +5316,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Starting Solving for classical polarization with 1380 degrees of freedom." + "T00 ERR ... 2024-10-18 5:17:4 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:17:4 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 ... 2024-10-18 5:17:4 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Writing checkpoint to checkpoint_iter_4.hdf5" ] }, { @@ -5318,12 +5331,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:49 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 ... 2024-10-17 0:48:49 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Writing checkpoint to checkpoint_iter_4.hdf5" + "T00 ERR ... Region:qmregion 0 is not converged deltaE=0.0001281011348 RMS Dmat=0.006202998419 MaxDmat=0.03552164256" ] }, { @@ -5331,35 +5339,27 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=0.0001281011347 RMS Dmat=0.006202998419 MaxDmat=0.03552164256\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Region:polarregion 1 is not converged deltaE=6.721389319e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:49 --Total Energy all regions -39.72084001\r\n", - "T00 ERR ... 2024-10-17 0:48:49 --Inter Region SCF Iteration 5 of 50\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Region:polarregion 1 is not converged deltaE=6.721389319e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:4 --Total Energy all regions -39.72084001\r\n", + "T00 ERR ... 2024-10-18 5:17:4 --Inter Region SCF Iteration 5 of 50\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:4 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:4 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 ... 2024-10-17 0:48:49 Loaded DFT Basis Set 3-21G with 17 functions" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Convergence Options:\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:4 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", @@ -5369,10 +5369,10 @@ "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 ... 2024-10-17 0:48:49 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:48:49 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:49 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-10-17 0:48:49 1350 External sites\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:17:4 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:4 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-10-18 5:17:4 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 +0.0087 +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", @@ -5432,10 +5432,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:17:4 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Using hybrid functional with alpha=0.25" ] }, { @@ -5443,8 +5442,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:17:4 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Calculating atom density for C" ] }, { @@ -5452,7 +5452,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Calculating atom density for H" + "T00 ERR ... 2024-10-18 5:17:5 Calculating atom density for H" ] }, { @@ -5460,10 +5460,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:50 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:17:5 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:50 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:17:5 Iteration 1 of 100" ] }, { @@ -5471,11 +5471,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.1457508062\r\n", - "T00 ERR ... 2024-10-17 0:48:50 DIIs error 0.219656634866\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:17:5 Total Energy -40.1457508062\r\n", + "T00 ERR ... 2024-10-18 5:17:5 DIIs error 0.219656634866\r\n", + "T00 ERR ... 2024-10-18 5:17:5 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:50 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:17:5 Iteration 2 of 100" ] }, { @@ -5483,11 +5483,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.1816692356\r\n", - "T00 ERR ... 2024-10-17 0:48:50 DIIs error 0.128764122054\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Delta Etot -0.0359184293979\r\n", + "T00 ERR ... 2024-10-18 5:17:5 Total Energy -40.1816692356\r\n", + "T00 ERR ... 2024-10-18 5:17:5 DIIs error 0.128764122054\r\n", + "T00 ERR ... 2024-10-18 5:17:5 Delta Etot -0.0359184293979\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:50 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:17:5 Iteration 3 of 100" ] }, { @@ -5495,11 +5495,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.1981434648\r\n", - "T00 ERR ... 2024-10-17 0:48:50 DIIs error 0.0793380500478\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Delta Etot -0.016474229221\r\n", + "T00 ERR ... 2024-10-18 5:17:5 Total Energy -40.1981434648\r\n", + "T00 ERR ... 2024-10-18 5:17:5 DIIs error 0.0793380500478\r\n", + "T00 ERR ... 2024-10-18 5:17:5 Delta Etot -0.016474229221\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:50 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:17:5 Iteration 4 of 100" ] }, { @@ -5507,11 +5507,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.2288041953\r\n", - "T00 ERR ... 2024-10-17 0:48:50 DIIs error 0.0296202360613\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Delta Etot -0.0306607304652\r\n", + "T00 ERR ... 2024-10-18 5:17:5 Total Energy -40.2288041953\r\n", + "T00 ERR ... 2024-10-18 5:17:5 DIIs error 0.0296202360613\r\n", + "T00 ERR ... 2024-10-18 5:17:5 Delta Etot -0.0306607304651\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:50 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:17:5 Iteration 5 of 100" ] }, { @@ -5519,11 +5519,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.2286963076\r\n", - "T00 ERR ... 2024-10-17 0:48:50 DIIs error 0.0312002643586\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Delta Etot 0.00010788767608\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Total Energy -40.2286963076\r\n", + "T00 ERR ... 2024-10-18 5:17:6 DIIs error 0.0312002643586\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Delta Etot 0.000107887676009\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:50 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:17:6 Iteration 6 of 100" ] }, { @@ -5531,11 +5531,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.2310476427\r\n", - "T00 ERR ... 2024-10-17 0:48:50 DIIs error 0.000318973655837\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Delta Etot -0.00235133507847\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Total Energy -40.2310476427\r\n", + "T00 ERR ... 2024-10-18 5:17:6 DIIs error 0.000318973655867\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Delta Etot -0.00235133507844\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:50 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:17:6 Iteration 7 of 100" ] }, { @@ -5543,11 +5543,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.2310478976\r\n", - "T00 ERR ... 2024-10-17 0:48:50 DIIs error 2.04716167516e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Delta Etot -2.54919811482e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Total Energy -40.2310478976\r\n", + "T00 ERR ... 2024-10-18 5:17:6 DIIs error 2.04716167327e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Delta Etot -2.54919832798e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:50 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:17:6 Iteration 8 of 100" ] }, { @@ -5555,11 +5555,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.2310478978\r\n", - "T00 ERR ... 2024-10-17 0:48:50 DIIs error 1.08244856266e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Delta Etot -2.44284592554e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Total Energy -40.2310478978\r\n", + "T00 ERR ... 2024-10-18 5:17:6 DIIs error 1.08244856138e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Delta Etot -2.44305908836e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:50 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:17:6 Iteration 9 of 100" ] }, { @@ -5567,11 +5567,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.2310478982\r\n", - "T00 ERR ... 2024-10-17 0:48:50 DIIs error 3.44413812414e-06\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Delta Etot -3.91068510908e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Total Energy -40.2310478982\r\n", + "T00 ERR ... 2024-10-18 5:17:6 DIIs error 3.44413809183e-06\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Delta Etot -3.91018772916e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:50 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:17:6 Iteration 10 of 100" ] }, { @@ -5579,11 +5579,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.2310478983\r\n", - "T00 ERR ... 2024-10-17 0:48:50 DIIs error 9.0604447423e-07\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Delta Etot -4.38689085058e-11\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Total Energy -40.2310478983\r\n", + "T00 ERR ... 2024-10-18 5:17:6 DIIs error 9.06044454729e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Delta Etot -4.38618030785e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:50 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:17:6 Iteration 11 of 100" ] }, { @@ -5591,13 +5591,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.2310478983\r\n", - "T00 ERR ... 2024-10-17 0:48:50 DIIs error 1.36761814033e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Delta Etot -3.04112290905e-12\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Total Energy has converged to -3.04112291e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36761814e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Final Single Point Energy -40.2310478983 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Final Local Exc contribution -5.18429688777 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Final Non Local Ex contribution -1.6392663765 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Total Energy -40.2310478983\r\n", + "T00 ERR ... 2024-10-18 5:17:6 DIIs error 1.36762840639e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Delta Etot -3.0340174817e-12\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Total Energy has converged to -3.03401748e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36762841e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Final Single Point Energy -40.2310478983 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Final Local Exc contribution -5.18429688777 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:6 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", @@ -5617,17 +5617,17 @@ "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 ... 2024-10-17 0:48:50 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-10-18 5:17:6 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 ... 2024-10-17 0:48:50 DFT calculation took 1.81321577 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:50 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:48:50 GW level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:48:50 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:6 DFT calculation took 1.805503437 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:6 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:6 GW level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:6 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-10-17 0:48:50 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:6 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", @@ -5642,18 +5642,18 @@ "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 ... 2024-10-17 0:48:50 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-10-17 0:48:50 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-10-18 5:17:6 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:6 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 ... 2024-10-17 0:48:50 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Loaded Auxbasis Set aux-def2-svp" + "T00 ERR ... 2024-10-18 5:17:6 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Loaded Auxbasis Set aux-def2-svp" ] }, { @@ -5661,10 +5661,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:48:50 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:48:50 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:17:6 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:6 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:6 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -5672,10 +5672,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-10-17 0:48:51 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-10-18 5:17:6 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215507 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", @@ -5695,8 +5695,8 @@ "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 ... 2024-10-17 0:48:51 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-10-17 0:48:51 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:6 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-10-18 5:17:6 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", @@ -5715,33 +5715,40 @@ "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 ... 2024-10-17 0:48:51 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:51 GW calculation took 0.128064943 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:51 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:48:51 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:48:51 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:48:51 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:51 1 35 \t 1.42e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:51 2 50 \t 8.62e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:51 3 62 \t 2.82e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:48:51-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:51- Davidson ran for 0.007353803secs.\r\n", - "T00 ERR ... 2024-10-17 0:48:51-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-10-18 5:17:6 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:6 GW calculation took 0.128724432 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:6 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:6 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:6 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:6 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:6 1 35 \t 1.42e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:6 2 50 \t 8.62e-04 \t 10.00% converged" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:17:6 3 62 \t 2.82e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:6-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:6- Davidson ran for 0.007651529secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:6-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:6 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", "T00 ERR ... T = 2 Omega = +11.767679643091 eV lamdba = +105.37 nm = +22.9495 = -11.1819\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 3 Omega = +11.824595608932 eV lamdba = +104.87 nm = +22.4687 = -10.6441\r\n", + "T00 ERR ... T = 3 Omega = +11.824595608931 eV lamdba = +104.87 nm = +22.4687 = -10.6441\r\n", "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", @@ -5755,28 +5762,21 @@ "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 ... 2024-10-17 0:48:51 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:51 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:48:51 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:48:51 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:48:51 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:51 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:51 2 50 \t 9.32e-04 \t 40.00% converged" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:48:51 3 61 \t 3.37e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:48:51-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:51- Davidson ran for 0.009850279secs.\r\n", - "T00 ERR ... 2024-10-17 0:48:51-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-10-18 5:17:6 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:6 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:6 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:6 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:6 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:6 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:6 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:6 3 61 \t 3.37e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:6-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:6- Davidson ran for 0.009894557secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:6-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:6 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", @@ -5795,32 +5795,32 @@ "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 ... 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 = +14.636602211576 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 ... S = 6 Omega = +14.636602211575 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 ... \r\n", - "T00 ERR ... S = 8 Omega = +15.013857674057 eV lamdba = +82.59 nm = +22.9052 = +0.6681 = -8.5594\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 ... HOMO-2 -> LUMO+3 : 69.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 9 Omega = +15.999217943457 eV lamdba = +77.50 nm = +23.1691 = +2.1906 = -9.3604\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 ... HOMO-2 -> LUMO+1 : 60.1%\r\n", "T00 ERR ... \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 ... 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 ... 2024-10-17 0:48:51 BSE calculation took 0.019832205 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:51 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-10-18 5:17:6 BSE calculation took 0.020067698 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:6 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -5829,8 +5829,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Starting Solving for classical polarization with 1380 degrees of freedom." + "T00 ERR ... 2024-10-18 5:17:6 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Starting Solving for classical polarization with 1380 degrees of freedom." ] }, { @@ -5838,12 +5838,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:51 CG: #iterations: 4, estimated error: 2.79197056181e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:7 CG: #iterations: 4, estimated error: 2.79197056175e-05\r\n", "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 ... 2024-10-17 0:48:51 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Writing checkpoint to checkpoint_iter_5.hdf5" + "T00 ERR ... 2024-10-18 5:17:7 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:7 Writing checkpoint to checkpoint_iter_5.hdf5" ] }, { @@ -5851,28 +5851,35 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.86757539e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:51 --Total Energy all regions -39.72075119\r\n", - "T00 ERR ... 2024-10-17 0:48:51 --Inter Region SCF Iteration 6 of 50\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:51 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 ... 2024-10-18 5:17:7 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:7 --Total Energy all regions -39.72075119\r\n", + "T00 ERR ... 2024-10-18 5:17:7 --Inter Region SCF Iteration 6 of 50\r\n", + "T00 ERR ... 2024-10-18 5:17:7 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:7 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:7 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:7 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:7 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 ... 2024-10-17 0:48:51 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Convergence Options:\r\n", + "T00 ERR ... 2024-10-18 5:17:7 Loaded DFT Basis Set 3-21G with 17 functions" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:17:7 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:7 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-10-18 5:17:7 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-10-18 5:17:7 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:7 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", @@ -5882,10 +5889,10 @@ "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 ... 2024-10-17 0:48:51 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:48:51 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:51 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-10-17 0:48:51 1350 External sites\r\n", + "T00 ERR ... 2024-10-18 5:17:7 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:17:7 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:7 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-10-18 5:17:7 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", @@ -5945,12 +5952,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:17:7 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:7 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-10-18 5:17:7 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:7 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -5958,7 +5963,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:52 Calculating atom density for H" + "T00 ERR ... 2024-10-18 5:17:7 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:17:7 Calculating atom density for C" ] }, { @@ -5966,10 +5972,18 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:52 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:17:7 Calculating atom density for H" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:17:8 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:52 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:17:8 Iteration 1 of 100" ] }, { @@ -5977,11 +5991,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:52 Total Energy -40.1456999885\r\n", - "T00 ERR ... 2024-10-17 0:48:52 DIIs error 0.219656595376\r\n", - "T00 ERR ... 2024-10-17 0:48:52 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.1456999885\r\n", + "T00 ERR ... 2024-10-18 5:17:8 DIIs error 0.219656595376\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:52 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:17:8 Iteration 2 of 100" ] }, { @@ -5989,11 +6003,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:52 Total Energy -40.1816183995\r\n", - "T00 ERR ... 2024-10-17 0:48:52 DIIs error 0.128764123013\r\n", - "T00 ERR ... 2024-10-17 0:48:52 Delta Etot -0.0359184109961\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.1816183995\r\n", + "T00 ERR ... 2024-10-18 5:17:8 DIIs error 0.128764123013\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Delta Etot -0.0359184109961\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:52 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:17:8 Iteration 3 of 100" ] }, { @@ -6001,11 +6015,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:52 Total Energy -40.1980926253\r\n", - "T00 ERR ... 2024-10-17 0:48:52 DIIs error 0.0793380568513\r\n", - "T00 ERR ... 2024-10-17 0:48:52 Delta Etot -0.0164742257879\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.1980926253\r\n", + "T00 ERR ... 2024-10-18 5:17:8 DIIs error 0.0793380568514\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Delta Etot -0.0164742257879\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:52 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:17:8 Iteration 4 of 100" ] }, { @@ -6013,11 +6027,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:52 Total Energy -40.2287533453\r\n", - "T00 ERR ... 2024-10-17 0:48:52 DIIs error 0.0296194045295\r\n", - "T00 ERR ... 2024-10-17 0:48:52 Delta Etot -0.0306607200513\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.2287533453\r\n", + "T00 ERR ... 2024-10-18 5:17:8 DIIs error 0.0296194045295\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Delta Etot -0.0306607200513\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:52 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:17:8 Iteration 5 of 100" ] }, { @@ -6025,11 +6039,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:52 Total Energy -40.2286454607\r\n", - "T00 ERR ... 2024-10-17 0:48:52 DIIs error 0.031199442009\r\n", - "T00 ERR ... 2024-10-17 0:48:52 Delta Etot 0.000107884684638\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.2286454607\r\n", + "T00 ERR ... 2024-10-18 5:17:8 DIIs error 0.031199442009\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Delta Etot 0.000107884684702\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:52 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:17:8 Iteration 6 of 100" ] }, { @@ -6037,11 +6051,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:52 Total Energy -40.2309967932\r\n", - "T00 ERR ... 2024-10-17 0:48:52 DIIs error 0.000318959743595\r\n", - "T00 ERR ... 2024-10-17 0:48:52 Delta Etot -0.00235133250535\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.2309967932\r\n", + "T00 ERR ... 2024-10-18 5:17:8 DIIs error 0.000318959743574\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Delta Etot -0.00235133250542\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:52 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:17:8 Iteration 7 of 100" ] }, { @@ -6049,11 +6063,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Total Energy -40.2309970481\r\n", - "T00 ERR ... 2024-10-17 0:48:53 DIIs error 2.04495632935e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Delta Etot -2.54907249087e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.2309970481\r\n", + "T00 ERR ... 2024-10-18 5:17:8 DIIs error 2.04495632848e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Delta Etot -2.54907192243e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:53 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:17:8 Iteration 8 of 100" ] }, { @@ -6061,11 +6075,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Total Energy -40.2309970483\r\n", - "T00 ERR ... 2024-10-17 0:48:53 DIIs error 1.08223442544e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Delta Etot -2.43453257553e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.2309970483\r\n", + "T00 ERR ... 2024-10-18 5:17:8 DIIs error 1.0822344255e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Delta Etot -2.43495890118e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:53 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:17:8 Iteration 9 of 100" ] }, { @@ -6073,11 +6087,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Total Energy -40.2309970487\r\n", - "T00 ERR ... 2024-10-17 0:48:53 DIIs error 3.47373811888e-06\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Delta Etot -3.90045329368e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.2309970487\r\n", + "T00 ERR ... 2024-10-18 5:17:8 DIIs error 3.47373812643e-06\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Delta Etot -3.9009506736e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:53 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:17:8 Iteration 10 of 100" ] }, { @@ -6085,11 +6099,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Total Energy -40.2309970487\r\n", - "T00 ERR ... 2024-10-17 0:48:53 DIIs error 9.07910960955e-07\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Delta Etot -4.4707348934e-11\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.2309970487\r\n", + "T00 ERR ... 2024-10-18 5:17:8 DIIs error 9.07910972111e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Delta Etot -4.46647163699e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:53 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:17:8 Iteration 11 of 100" ] }, { @@ -6097,13 +6111,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Total Energy -40.2309970488\r\n", - "T00 ERR ... 2024-10-17 0:48:53 DIIs error 1.36522420473e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Delta Etot -2.8990143619e-12\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Total Energy has converged to -2.89901436e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3652242e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Final Single Point Energy -40.2309970488 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Final Local Exc contribution -5.18429673679 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Final Non Local Ex contribution -1.63926632589 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.2309970488\r\n", + "T00 ERR ... 2024-10-18 5:17:8 DIIs error 1.36525993913e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Delta Etot -2.8990143619e-12\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Total Energy has converged to -2.89901436e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36525994e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Final Single Point Energy -40.2309970488 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Final Local Exc contribution -5.18429673679 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:8 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", @@ -6123,17 +6137,17 @@ "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 ... 2024-10-17 0:48:53 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-10-18 5:17:8 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 ... 2024-10-17 0:48:53 DFT calculation took 1.818221091 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:53 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:48:53 GW level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:48:53 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:8 DFT calculation took 1.816289039 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:8 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:8 GW level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:8 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-10-17 0:48:53 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:8 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", @@ -6148,20 +6162,20 @@ "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 ... 2024-10-17 0:48:53 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-10-17 0:48:53 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-10-18 5:17:8 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:8 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 ... 2024-10-17 0:48:53 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Calculating Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-10-18 5:17:8 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Calculating Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -6169,8 +6183,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:48:53 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:17:8 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:8 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -6178,10 +6192,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-10-17 0:48:53 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-10-18 5:17:9 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-10-18 5:17:9 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -6208,8 +6222,8 @@ "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 ... 2024-10-17 0:48:53 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-10-17 0:48:53 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:9 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-10-18 5:17:9 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", @@ -6228,34 +6242,27 @@ "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 ... 2024-10-17 0:48:53 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:53 GW calculation took 0.143042179 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:53 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:48:53 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:48:53 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:48:53 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:53 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:53 2 50 \t 8.61e-04 \t 10.00% converged" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:48:53 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:48:53-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:53- Davidson ran for 0.008881206secs.\r\n", - "T00 ERR ... 2024-10-17 0:48:53-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-10-18 5:17:9 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:9 GW calculation took 0.13003675 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:9 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:9 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:9 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:9 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:9 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:9 2 50 \t 8.61e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:9 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:9-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:9- Davidson ran for 0.00722651secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:9-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", - "T00 ERR ... T = 1 Omega = +11.591622701921 eV lamdba = +106.97 nm = +22.7934 = -11.2018\r\n", + "T00 ERR ... T = 1 Omega = +11.591622701922 eV lamdba = +106.97 nm = +22.7934 = -11.2018\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 2 Omega = +11.768083701889 eV lamdba = +105.37 nm = +22.9500 = -11.1820\r\n", + "T00 ERR ... T = 2 Omega = +11.768083701890 eV lamdba = +105.37 nm = +22.9500 = -11.1820\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 3 Omega = +11.825946546411 eV lamdba = +104.85 nm = +22.4766 = -10.6506\r\n", "T00 ERR ... \r\n", @@ -6275,21 +6282,21 @@ "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 ... 2024-10-17 0:48:53 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:53 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:48:53 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:48:53 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:48:53 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:53 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:53 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:53 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:48:53-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:53- Davidson ran for 0.00884604secs.\r\n", - "T00 ERR ... 2024-10-17 0:48:53-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-10-18 5:17:9 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:9 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:9 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:9 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:9 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:9 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:9 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:9 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:9-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:9- Davidson ran for 0.008062782secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:9-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:9 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", @@ -6308,18 +6315,18 @@ "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", @@ -6329,11 +6336,18 @@ "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 ... 2024-10-17 0:48:53 BSE calculation took 0.020188285 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:53 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-10-18 5:17:9 BSE calculation took 0.017728399 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:9 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Evaluating interaction between polarregion 1 and qmregion 0" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -6342,8 +6356,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Starting Solving for classical polarization with 1380 degrees of freedom." + "T00 ERR ... 2024-10-18 5:17:9 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:17:9 CG: #iterations: 3, estimated error: 4.0946617121e-05" ] }, { @@ -6351,12 +6366,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:53 CG: #iterations: 3, estimated error: 4.09466171231e-05\r\n", "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 ... 2024-10-17 0:48:53 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Writing checkpoint to checkpoint_iter_6.hdf5" + "T00 ERR ... 2024-10-18 5:17:9 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Writing checkpoint to checkpoint_iter_6.hdf5" ] }, { @@ -6364,28 +6378,28 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=2.792139748e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807227\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Region:polarregion 1 is converged deltaE=1.394087917e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:53 --Total Energy all regions -39.72070933\r\n", - "T00 ERR ... 2024-10-17 0:48:53 --Inter Region SCF Iteration 7 of 50\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=2.792139743e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807227\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Region:polarregion 1 is converged deltaE=1.394087917e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:9 --Total Energy all regions -39.72070933\r\n", + "T00 ERR ... 2024-10-18 5:17:9 --Inter Region SCF Iteration 7 of 50\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:9 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:9 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 ... 2024-10-17 0:48:53 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Convergence Options:\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:9 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", @@ -6394,18 +6408,11 @@ "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 ... 2024-10-17 0:48:53 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:48:53 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:53 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-10-17 0:48:53 1350 External sites\r\n", + "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:17:9 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:9 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-10-18 5:17:9 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 +0.0089 +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", @@ -6465,10 +6472,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:54 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:54 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-10-17 0:48:54 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:54 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:17:9 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Calculating atom density for C" ] }, { @@ -6476,8 +6485,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:54 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:48:54 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:17:10 Calculating atom density for H" ] }, { @@ -6485,18 +6493,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:54 Calculating atom density for H" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:48:54 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:17:10 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:54 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:17:10 Iteration 1 of 100" ] }, { @@ -6504,11 +6504,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:54 Total Energy -40.1456786595\r\n", - "T00 ERR ... 2024-10-17 0:48:54 DIIs error 0.219656579317\r\n", - "T00 ERR ... 2024-10-17 0:48:54 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:17:10 Total Energy -40.1456786595\r\n", + "T00 ERR ... 2024-10-18 5:17:10 DIIs error 0.219656579317\r\n", + "T00 ERR ... 2024-10-18 5:17:10 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:54 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:17:10 Iteration 2 of 100" ] }, { @@ -6516,11 +6516,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.1815970641\r\n", - "T00 ERR ... 2024-10-17 0:48:55 DIIs error 0.128764124506\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Delta Etot -0.0359184046258\r\n", + "T00 ERR ... 2024-10-18 5:17:10 Total Energy -40.1815970641\r\n", + "T00 ERR ... 2024-10-18 5:17:10 DIIs error 0.128764124506\r\n", + "T00 ERR ... 2024-10-18 5:17:10 Delta Etot -0.0359184046258\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:55 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:17:10 Iteration 3 of 100" ] }, { @@ -6528,11 +6528,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.1980712894\r\n", - "T00 ERR ... 2024-10-17 0:48:55 DIIs error 0.079338060238\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Delta Etot -0.0164742252933\r\n", + "T00 ERR ... 2024-10-18 5:17:10 Total Energy -40.1980712894\r\n", + "T00 ERR ... 2024-10-18 5:17:10 DIIs error 0.079338060238\r\n", + "T00 ERR ... 2024-10-18 5:17:10 Delta Etot -0.0164742252933\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:55 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:17:10 Iteration 4 of 100" ] }, { @@ -6540,11 +6540,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.2287320064\r\n", - "T00 ERR ... 2024-10-17 0:48:55 DIIs error 0.0296189713791\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Delta Etot -0.0306607169967\r\n", + "T00 ERR ... 2024-10-18 5:17:10 Total Energy -40.2287320064\r\n", + "T00 ERR ... 2024-10-18 5:17:10 DIIs error 0.0296189713791\r\n", + "T00 ERR ... 2024-10-18 5:17:10 Delta Etot -0.0306607169966\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:55 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:17:10 Iteration 5 of 100" ] }, { @@ -6552,11 +6552,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.2286241232\r\n", - "T00 ERR ... 2024-10-17 0:48:55 DIIs error 0.0311990138352\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Delta Etot 0.000107883174309\r\n", + "T00 ERR ... 2024-10-18 5:17:10 Total Energy -40.2286241232\r\n", + "T00 ERR ... 2024-10-18 5:17:10 DIIs error 0.0311990138352\r\n", + "T00 ERR ... 2024-10-18 5:17:10 Delta Etot 0.00010788317428\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:55 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:17:10 Iteration 6 of 100" ] }, { @@ -6564,11 +6564,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.2309754546\r\n", - "T00 ERR ... 2024-10-17 0:48:55 DIIs error 0.000318952654895\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Delta Etot -0.00235133140109\r\n", + "T00 ERR ... 2024-10-18 5:17:10 Total Energy -40.2309754546\r\n", + "T00 ERR ... 2024-10-18 5:17:10 DIIs error 0.000318952654908\r\n", + "T00 ERR ... 2024-10-18 5:17:10 Delta Etot -0.0023513314011\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:55 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:17:10 Iteration 7 of 100" ] }, { @@ -6576,11 +6576,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.2309757095\r\n", - "T00 ERR ... 2024-10-17 0:48:55 DIIs error 2.04390221198e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Delta Etot -2.54900761831e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:10 Total Energy -40.2309757095\r\n", + "T00 ERR ... 2024-10-18 5:17:10 DIIs error 2.04390221489e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:10 Delta Etot -2.54900776042e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:55 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:17:10 Iteration 8 of 100" ] }, { @@ -6588,11 +6588,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.2309757098\r\n", - "T00 ERR ... 2024-10-17 0:48:55 DIIs error 1.08213101713e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Delta Etot -2.4324720016e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Total Energy -40.2309757098\r\n", + "T00 ERR ... 2024-10-18 5:17:11 DIIs error 1.08213102099e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Delta Etot -2.43296938152e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:55 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:17:11 Iteration 9 of 100" ] }, { @@ -6600,11 +6600,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.2309757102\r\n", - "T00 ERR ... 2024-10-17 0:48:55 DIIs error 3.48776077262e-06\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Delta Etot -3.89412946333e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Total Energy -40.2309757102\r\n", + "T00 ERR ... 2024-10-18 5:17:11 DIIs error 3.48776085446e-06\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Delta Etot -3.8934189206e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:55 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:17:11 Iteration 10 of 100" ] }, { @@ -6612,11 +6612,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.2309757102\r\n", - "T00 ERR ... 2024-10-17 0:48:55 DIIs error 9.08746731215e-07\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Delta Etot -4.49489334642e-11\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Total Energy -40.2309757102\r\n", + "T00 ERR ... 2024-10-18 5:17:11 DIIs error 9.08746755759e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Delta Etot -4.5005776883e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:55 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:17:11 Iteration 11 of 100" ] }, { @@ -6624,13 +6624,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.2309757102\r\n", - "T00 ERR ... 2024-10-17 0:48:55 DIIs error 1.36399843286e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Delta Etot -2.96296320812e-12\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Total Energy has converged to -2.96296321e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36399843e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Final Single Point Energy -40.2309757102 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Final Local Exc contribution -5.18429667271 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Final Non Local Ex contribution -1.63926630408 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Total Energy -40.2309757102\r\n", + "T00 ERR ... 2024-10-18 5:17:11 DIIs error 1.36399617377e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Delta Etot -2.96296320812e-12\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Total Energy has converged to -2.96296321e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36399617e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Final Single Point Energy -40.2309757102 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Final Local Exc contribution -5.18429667271 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:11 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", @@ -6650,17 +6650,17 @@ "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 ... 2024-10-17 0:48:55 Electric Dipole is[e*bohr]:\r\n", - "\t\t dx=0.019166430632\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Electric Dipole is[e*bohr]:\r\n", + "\t\t dx=0.0191664306319\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 ... 2024-10-17 0:48:55 DFT calculation took 1.810481517 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:55 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:48:55 GW level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:48:55 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:11 DFT calculation took 1.811924119 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:11 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:11 GW level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:11 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-10-17 0:48:55 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:11 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", @@ -6675,29 +6675,22 @@ "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 ... 2024-10-17 0:48:55 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-10-17 0:48:55 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-10-18 5:17:11 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:11 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 ... 2024-10-17 0:48:55 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:48:55 Calculated Mmn_beta (3-center-repulsion x orbitals) " - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:17:11 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:11 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:11 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -6705,10 +6698,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-10-17 0:48:55 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-10-18 5:17:11 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-10-18 5:17:11 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -6735,8 +6728,8 @@ "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 ... 2024-10-17 0:48:55 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-10-17 0:48:55 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:11 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-10-18 5:17:11 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", @@ -6755,23 +6748,23 @@ "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 ... 2024-10-17 0:48:55 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:55 GW calculation took 0.132482706 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:55 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:48:55 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:48:55 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:48:55 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:55 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:55 2 50 \t 8.60e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:55 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:48:55-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:55- Davidson ran for 0.007366727secs.\r\n", - "T00 ERR ... 2024-10-17 0:48:55-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-10-18 5:17:11 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:11 GW calculation took 0.136851867 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:11 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:11 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:11 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:11 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:11 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:11 2 50 \t 8.60e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:11 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:11-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:11- Davidson ran for 0.007193748secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:11-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:11 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 ... \r\n", @@ -6785,31 +6778,31 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 6 Omega = +13.750832863130 eV lamdba = +90.18 nm = +22.2956 = -8.5448\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 7 Omega = +13.942847602719 eV lamdba = +88.93 nm = +22.3950 = -8.4521\r\n", + "T00 ERR ... T = 7 Omega = +13.942847602718 eV lamdba = +88.93 nm = +22.3950 = -8.4521\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 8 Omega = +14.129792949683 eV lamdba = +87.76 nm = +22.7316 = -8.6018\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 72.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 9 Omega = +14.226230404708 eV lamdba = +87.16 nm = +22.8418 = -8.6155\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 10 Omega = +14.374359431946 eV lamdba = +86.26 nm = +22.8657 = -8.4913\r\n", + "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 ... 2024-10-17 0:48:55 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:55 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:48:55 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:48:55 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:48:55 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:55 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:55 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:55 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:48:55-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:55- Davidson ran for 0.007994098secs.\r\n", - "T00 ERR ... 2024-10-17 0:48:55-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-10-18 5:17:11 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:11 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:11 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:11 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:11 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:11 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:11 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:11 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:11-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:11- Davidson ran for 0.008002901secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:11-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:11 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", @@ -6831,7 +6824,7 @@ "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 ... 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", @@ -6849,18 +6842,11 @@ "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 ... 2024-10-17 0:48:55 BSE calculation took 0.017935337 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:55 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-10-18 5:17:11 BSE calculation took 0.017511672 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:11 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Evaluating interaction between polarregion 1 and qmregion 0" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -6869,21 +6855,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:48:56 CG: #iterations: 3, estimated error: 2.04896588911e-05" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:17:11 CG: #iterations: 3, estimated error: 2.04896588907e-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 ... 2024-10-17 0:48:56 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Writing checkpoint to checkpoint_iter_7.hdf5" + "T00 ERR ... 2024-10-18 5:17:11 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Writing checkpoint to checkpoint_iter_7.hdf5" ] }, { @@ -6891,28 +6870,28 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.10755947e-05 RMS Dmat=0.0006341409492 MaxDmat=0.003653548682\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Region:polarregion 1 is converged deltaE=6.550771842e-06\r\n", - "T00 ERR ... 2024-10-17 0:48:56 --Total Energy all regions -39.72069171\r\n", - "T00 ERR ... 2024-10-17 0:48:56 --Inter Region SCF Iteration 8 of 50\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.107559467e-05 RMS Dmat=0.0006341409491 MaxDmat=0.003653548681\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Region:polarregion 1 is converged deltaE=6.550771843e-06\r\n", + "T00 ERR ... 2024-10-18 5:17:11 --Total Energy all regions -39.72069171\r\n", + "T00 ERR ... 2024-10-18 5:17:11 --Inter Region SCF Iteration 8 of 50\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:11 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:11 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 ... 2024-10-17 0:48:56 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Convergence Options:\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:11 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", @@ -6922,10 +6901,10 @@ "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 ... 2024-10-17 0:48:56 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:48:56 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:56 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-10-17 0:48:56 1350 External sites\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:17:11 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:11 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-10-18 5:17:11 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 +0.0089 +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", @@ -6985,12 +6964,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:17:12 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:12 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-10-18 5:17:12 Using hybrid functional with alpha=0.25" ] }, { @@ -6998,7 +6974,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Calculating atom density for H" + "T00 ERR ... 2024-10-18 5:17:12 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-10-18 5:17:12 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:17:12 Calculating atom density for C" ] }, { @@ -7006,10 +6984,18 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:57 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:17:12 Calculating atom density for H" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:17:12 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:57 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:17:12 Iteration 1 of 100" ] }, { @@ -7017,11 +7003,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.1456674358\r\n", - "T00 ERR ... 2024-10-17 0:48:57 DIIs error 0.219656572574\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:17:12 Total Energy -40.1456674358\r\n", + "T00 ERR ... 2024-10-18 5:17:12 DIIs error 0.219656572574\r\n", + "T00 ERR ... 2024-10-18 5:17:12 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:57 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:17:12 Iteration 2 of 100" ] }, { @@ -7029,11 +7015,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.1815858382\r\n", - "T00 ERR ... 2024-10-17 0:48:57 DIIs error 0.128764125572\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Delta Etot -0.0359184023832\r\n", + "T00 ERR ... 2024-10-18 5:17:12 Total Energy -40.1815858382\r\n", + "T00 ERR ... 2024-10-18 5:17:12 DIIs error 0.128764125572\r\n", + "T00 ERR ... 2024-10-18 5:17:12 Delta Etot -0.0359184023832\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:57 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:17:12 Iteration 3 of 100" ] }, { @@ -7041,11 +7027,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.1980600637\r\n", - "T00 ERR ... 2024-10-17 0:48:57 DIIs error 0.0793380619141\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Delta Etot -0.0164742254361\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.1980600637\r\n", + "T00 ERR ... 2024-10-18 5:17:13 DIIs error 0.0793380619141\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Delta Etot -0.0164742254361\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:57 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:17:13 Iteration 4 of 100" ] }, { @@ -7053,11 +7039,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.2287207798\r\n", - "T00 ERR ... 2024-10-17 0:48:57 DIIs error 0.0296187555716\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Delta Etot -0.0306607161757\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.2287207798\r\n", + "T00 ERR ... 2024-10-18 5:17:13 DIIs error 0.0296187555716\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Delta Etot -0.0306607161757\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:57 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:17:13 Iteration 5 of 100" ] }, { @@ -7065,11 +7051,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.2286128974\r\n", - "T00 ERR ... 2024-10-17 0:48:57 DIIs error 0.0311988005347\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Delta Etot 0.000107882427095\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.2286128974\r\n", + "T00 ERR ... 2024-10-18 5:17:13 DIIs error 0.0311988005347\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Delta Etot 0.00010788242713\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:57 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:17:13 Iteration 6 of 100" ] }, { @@ -7077,11 +7063,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.2309642283\r\n", - "T00 ERR ... 2024-10-17 0:48:57 DIIs error 0.000318949140026\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Delta Etot -0.00235133091563\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.2309642283\r\n", + "T00 ERR ... 2024-10-18 5:17:13 DIIs error 0.000318949139971\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Delta Etot -0.00235133091562\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:57 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:17:13 Iteration 7 of 100" ] }, { @@ -7089,11 +7075,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.2309644832\r\n", - "T00 ERR ... 2024-10-17 0:48:57 DIIs error 2.04339949212e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Delta Etot -2.54897543073e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.2309644832\r\n", + "T00 ERR ... 2024-10-18 5:17:13 DIIs error 2.04339949235e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Delta Etot -2.54897642549e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:57 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:17:13 Iteration 8 of 100" ] }, { @@ -7101,11 +7087,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.2309644835\r\n", - "T00 ERR ... 2024-10-17 0:48:57 DIIs error 1.08208146608e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Delta Etot -2.43062459049e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.2309644835\r\n", + "T00 ERR ... 2024-10-18 5:17:13 DIIs error 1.08208146266e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Delta Etot -2.42984299348e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:57 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:17:13 Iteration 9 of 100" ] }, { @@ -7113,11 +7099,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.2309644838\r\n", - "T00 ERR ... 2024-10-17 0:48:57 DIIs error 3.49441975177e-06\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Delta Etot -3.89015042401e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.2309644838\r\n", + "T00 ERR ... 2024-10-18 5:17:13 DIIs error 3.49441972517e-06\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Delta Etot -3.89015042401e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:57 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:17:13 Iteration 10 of 100" ] }, { @@ -7125,11 +7111,19 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Total Energy -40.2309644839\r\n", - "T00 ERR ... 2024-10-17 0:48:58 DIIs error 9.0913321459e-07\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Delta Etot -4.52757831226e-11\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.2309644839\r\n", + "T00 ERR ... 2024-10-18 5:17:13 DIIs error 9.09133197689e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Delta Etot -4.52615722679e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:58 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:17:13 Iteration 11 of 100" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.2309644839" ] }, { @@ -7137,13 +7131,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Total Energy -40.2309644839\r\n", - "T00 ERR ... 2024-10-17 0:48:58 DIIs error 1.36335884078e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Delta Etot -2.98427949019e-12\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Total Energy has converged to -2.98427949e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36335884e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Final Single Point Energy -40.2309644839 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Final Local Exc contribution -5.18429664439 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Final Non Local Ex contribution -1.63926629433 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:13 DIIs error 1.36335749479e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Delta Etot -3.04112290905e-12\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Total Energy has converged to -3.04112291e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36335749e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Final Single Point Energy -40.2309644839 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Final Local Exc contribution -5.18429664439 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:13 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", @@ -7163,17 +7156,17 @@ "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 ... 2024-10-17 0:48:58 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0192977061247\r\n", - "\t\t dy=0.0353471737007\r\n", - "\t\t dz=-0.0142862509554\r\n", + "\t\t dy=0.0353471737008\r\n", + "\t\t dz=-0.0142862509553\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-10-17 0:48:58 DFT calculation took 1.808095731 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:58 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:48:58 GW level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:48:58 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:13 DFT calculation took 1.817969801 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:13 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:13 GW level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:13 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-10-17 0:48:58 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:13 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", @@ -7188,22 +7181,22 @@ "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 ... 2024-10-17 0:48:58 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-10-17 0:48:58 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-10-18 5:17:13 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:13 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 ... 2024-10-17 0:48:58 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:48:58 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:48:58 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:17:13 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:13 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:13 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -7211,10 +7204,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-10-17 0:48:58 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-10-18 5:17:13 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-10-18 5:17:13 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -7241,8 +7234,8 @@ "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 ... 2024-10-17 0:48:58 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-10-17 0:48:58 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:13 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-10-18 5:17:13 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", @@ -7261,27 +7254,27 @@ "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 ... 2024-10-17 0:48:58 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:58 GW calculation took 0.131005377 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:58 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:48:58 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:48:58 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:48:58 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:58 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:58 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:58 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:48:58-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:58- Davidson ran for 0.00735788secs.\r\n", - "T00 ERR ... 2024-10-17 0:48:58-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-10-18 5:17:13 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:13 GW calculation took 0.136623235 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:13 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:13 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:13 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:13 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:13 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:13 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:13 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:13-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:13- Davidson ran for 0.007423229secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:13-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:13 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 ... \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", @@ -7293,40 +7286,40 @@ "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 ... \r\n", - "T00 ERR ... T = 10 Omega = +14.374586671074 eV lamdba = +86.26 nm = +22.8659 = -8.4913\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 ... 2024-10-17 0:48:58 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:58 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:48:58 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:48:58 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:48:58 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:58 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:58 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:58 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:48:58-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:58- Davidson ran for 0.008245741secs.\r\n", - "T00 ERR ... 2024-10-17 0:48:58-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-10-18 5:17:13 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:13 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:13 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:13 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:13 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:13 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:13 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:13 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:13-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:13- Davidson ran for 0.008011436secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:13-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:13 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", @@ -7355,11 +7348,11 @@ "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 ... 2024-10-17 0:48:58 BSE calculation took 0.017944304 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:58 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-10-18 5:17:13 BSE calculation took 0.017998858 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:13 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -7368,14 +7361,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:48:58 CG: #iterations: 2, estimated error: 2.73665623613e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:17:14 CG: #iterations: 2, estimated error: 2.73665623719e-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 ... 2024-10-17 0:48:58 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Writing checkpoint to checkpoint_iter_8.hdf5" + "T00 ERR ... 2024-10-18 5:17:14 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Writing checkpoint to checkpoint_iter_8.hdf5" ] }, { @@ -7383,23 +7376,22 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.418497911e-06 RMS Dmat=0.0003010438458 MaxDmat=0.00173324349\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Region:polarregion 1 is converged deltaE=3.112542537e-06\r\n", - "T00 ERR ... 2024-10-17 0:48:58 --Total Energy all regions -39.72068217\r\n", - "T00 ERR ... 2024-10-17 0:48:58 --Inter Region SCF Iteration 9 of 50\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.418497946e-06 RMS Dmat=0.000301043846 MaxDmat=0.001733243491\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Region:polarregion 1 is converged deltaE=3.112542539e-06\r\n", + "T00 ERR ... 2024-10-18 5:17:14 --Total Energy all regions -39.72068217\r\n", + "T00 ERR ... 2024-10-18 5:17:14 --Inter Region SCF Iteration 9 of 50\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:14 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:14 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 ... 2024-10-17 0:48:58 Loaded DFT Basis Set 3-21G with 17 functions" + "T00 ERR ... H +29.6200 +0.7500 +6.2000" ] }, { @@ -7407,11 +7399,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Convergence Options:\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:14 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", @@ -7421,10 +7414,10 @@ "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 ... 2024-10-17 0:48:58 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:48:58 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:58 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-10-17 0:48:58 1350 External sites\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:17:14 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:14 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-10-18 5:17:14 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 +0.0090 +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", @@ -7484,9 +7477,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-10-18 5:17:14 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Using hybrid functional with alpha=0.25" ] }, { @@ -7494,9 +7487,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:17:14 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Calculating atom density for C" ] }, { @@ -7504,7 +7497,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:59 Calculating atom density for H" + "T00 ERR ... 2024-10-18 5:17:15 Calculating atom density for H" ] }, { @@ -7512,10 +7505,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:59 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:17:15 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:59 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:17:15 Iteration 1 of 100" ] }, { @@ -7523,11 +7516,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:59 Total Energy -40.145662034\r\n", - "T00 ERR ... 2024-10-17 0:48:59 DIIs error 0.219656569436\r\n", - "T00 ERR ... 2024-10-17 0:48:59 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.145662034\r\n", + "T00 ERR ... 2024-10-18 5:17:15 DIIs error 0.219656569436\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:59 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:17:15 Iteration 2 of 100" ] }, { @@ -7535,11 +7528,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:59 Total Energy -40.1815804354\r\n", - "T00 ERR ... 2024-10-17 0:48:59 DIIs error 0.128764126109\r\n", - "T00 ERR ... 2024-10-17 0:48:59 Delta Etot -0.035918401391\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.1815804354\r\n", + "T00 ERR ... 2024-10-18 5:17:15 DIIs error 0.128764126108\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Delta Etot -0.035918401391\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:59 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:17:15 Iteration 3 of 100" ] }, { @@ -7547,11 +7540,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:59 Total Energy -40.1980546609\r\n", - "T00 ERR ... 2024-10-17 0:48:59 DIIs error 0.0793380627148\r\n", - "T00 ERR ... 2024-10-17 0:48:59 Delta Etot -0.0164742255418\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.1980546609\r\n", + "T00 ERR ... 2024-10-18 5:17:15 DIIs error 0.0793380627148\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Delta Etot -0.0164742255418\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:59 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:17:15 Iteration 4 of 100" ] }, { @@ -7559,11 +7552,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Total Energy -40.2287153768\r\n", - "T00 ERR ... 2024-10-17 0:49:0 DIIs error 0.0296186506909\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Delta Etot -0.0306607158465\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.2287153768\r\n", + "T00 ERR ... 2024-10-18 5:17:15 DIIs error 0.0296186506909\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Delta Etot -0.0306607158465\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:0 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:17:15 Iteration 5 of 100" ] }, { @@ -7571,11 +7564,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Total Energy -40.2286074947\r\n", - "T00 ERR ... 2024-10-17 0:49:0 DIIs error 0.0311986969051\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Delta Etot 0.000107882067383\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.2286074947\r\n", + "T00 ERR ... 2024-10-18 5:17:15 DIIs error 0.0311986969051\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Delta Etot 0.000107882067383\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:0 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:17:15 Iteration 6 of 100" ] }, { @@ -7583,11 +7576,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Total Energy -40.2309588254\r\n", - "T00 ERR ... 2024-10-17 0:49:0 DIIs error 0.00031894744451\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Delta Etot -0.00235133068763\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.2309588254\r\n", + "T00 ERR ... 2024-10-18 5:17:15 DIIs error 0.000318947444474\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Delta Etot -0.00235133068767\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:0 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:17:15 Iteration 7 of 100" ] }, { @@ -7595,11 +7588,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Total Energy -40.2309590803\r\n", - "T00 ERR ... 2024-10-17 0:49:0 DIIs error 2.04315894624e-05\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Delta Etot -2.54895944352e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.2309590803\r\n", + "T00 ERR ... 2024-10-18 5:17:15 DIIs error 2.04315894971e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Delta Etot -2.54895880403e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:0 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:17:15 Iteration 8 of 100" ] }, { @@ -7607,11 +7600,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Total Energy -40.2309590805\r\n", - "T00 ERR ... 2024-10-17 0:49:0 DIIs error 1.08205769852e-05\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Delta Etot -2.43069564476e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.2309590805\r\n", + "T00 ERR ... 2024-10-18 5:17:15 DIIs error 1.08205770016e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Delta Etot -2.43062459049e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:0 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:17:15 Iteration 9 of 100" ] }, { @@ -7619,11 +7612,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Total Energy -40.2309590809\r\n", - "T00 ERR ... 2024-10-17 0:49:0 DIIs error 3.4975992439e-06\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Delta Etot -3.889368827e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.2309590809\r\n", + "T00 ERR ... 2024-10-18 5:17:15 DIIs error 3.49759926075e-06\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Delta Etot -3.89007936974e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:0 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:17:15 Iteration 10 of 100" ] }, { @@ -7631,11 +7624,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Total Energy -40.2309590809\r\n", - "T00 ERR ... 2024-10-17 0:49:0 DIIs error 9.0931544945e-07\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Delta Etot -4.52260451311e-11\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Total Energy -40.2309590809\r\n", + "T00 ERR ... 2024-10-18 5:17:16 DIIs error 9.09315458285e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Delta Etot -4.52189397038e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:0 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:17:16 Iteration 11 of 100" ] }, { @@ -7643,13 +7636,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Total Energy -40.230959081\r\n", - "T00 ERR ... 2024-10-17 0:49:0 DIIs error 1.36306039931e-09\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Delta Etot -3.0340174817e-12\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Total Energy has converged to -3.03401748e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3630604e-09\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Final Single Point Energy -40.230959081 Ha\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Final Local Exc contribution -5.18429663115 Ha\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Final Non Local Ex contribution -1.63926628975 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Total Energy -40.230959081\r\n", + "T00 ERR ... 2024-10-18 5:17:16 DIIs error 1.36305365773e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Delta Etot -2.95585778076e-12\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36305366e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Final Single Point Energy -40.230959081 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Final Local Exc contribution -5.18429663115 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:16 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", @@ -7669,24 +7662,17 @@ "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 ... 2024-10-17 0:49:0 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-10-18 5:17:16 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", - "T00 ERR ... Writing result to temp.orb" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:49:0 DFT calculation took 1.830452385 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:49:0 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:49:0 GW level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:49:0 BSE level range occ[0:4] virt[5:16]\r\n", + "\t\t dz=-0.0142953891773\r\n", + "T00 ERR ... Writing result to temp.orb\r\n", + "T00 ERR ... 2024-10-18 5:17:16 DFT calculation took 1.807151617 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:16 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:16 GW level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:16 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-10-17 0:49:0 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:16 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", @@ -7701,22 +7687,18 @@ "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 ... 2024-10-17 0:49:0 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-10-17 0:49:0 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-10-18 5:17:16 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:16 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 ... 2024-10-17 0:49:0 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:49:0 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:49:0 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:17:16 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Loaded Auxbasis Set aux-def2-svp" ] }, { @@ -7724,10 +7706,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-10-17 0:49:0 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-10-18 5:17:16 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:16 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:16 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -7735,6 +7717,10 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-10-18 5:17:16 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-10-18 5:17:16 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", @@ -7754,8 +7740,8 @@ "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 ... 2024-10-17 0:49:0 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-10-17 0:49:0 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:16 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-10-18 5:17:16 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", @@ -7774,27 +7760,27 @@ "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 ... 2024-10-17 0:49:0 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:0 GW calculation took 0.132925744 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:0 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:49:0 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:49:0 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:49:0 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:0 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:0 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:0 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:49:0-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:0- Davidson ran for 0.007269173secs.\r\n", - "T00 ERR ... 2024-10-17 0:49:0-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-10-18 5:17:16 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:16 GW calculation took 0.135213714 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:16 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:16 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:16 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:16 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:16 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:16 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:16 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:16-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:16- Davidson ran for 0.007213325secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:16-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:16 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", - "T00 ERR ... T = 2 Omega = +11.768436915408 eV lamdba = +105.37 nm = +22.9507 = -11.1823\r\n", + "T00 ERR ... T = 2 Omega = +11.768436915407 eV lamdba = +105.37 nm = +22.9507 = -11.1823\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 3 Omega = +11.827074595569 eV lamdba = +104.84 nm = +22.4832 = -10.6561\r\n", "T00 ERR ... \r\n", @@ -7814,32 +7800,39 @@ "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 ... 2024-10-17 0:49:0 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:0 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:49:0 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:49:0 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:49:0 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:0 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:0 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:0 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:49:0-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:0- Davidson ran for 0.008194963secs.\r\n", - "T00 ERR ... 2024-10-17 0:49:0-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-10-18 5:17:16 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:16 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:16 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:16 iter\tSearch Space\tNorm" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:17:16 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:16 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:16 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:16 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:16-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:16- Davidson ran for 0.009194822secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:16-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:16 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 ... 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 = +13.899924493520 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 ... 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 = +13.966211980022 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 ... 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 ... 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", @@ -7847,11 +7840,11 @@ "T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601152862158 eV lamdba = +84.92 nm = +22.7822 = +0.3232 = -8.5043\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0460 dy = -0.1295 dz = -0.2160 |d|^2 = +0.0656 f = +0.0234\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0460 dy = +0.1295 dz = +0.2160 |d|^2 = +0.0656 f = +0.0234\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 60.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +14.637499005976 eV lamdba = +84.71 nm = +22.8481 = +0.2777 = -8.4883\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1206 dy = +0.0280 dz = -0.0821 |d|^2 = +0.0221 f = +0.0079\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1206 dy = -0.0280 dz = +0.0821 |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 = +14.990772476224 eV lamdba = +82.72 nm = +22.8543 = +0.7066 = -8.5701\r\n", @@ -7862,17 +7855,17 @@ "T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.998982402875 eV lamdba = +77.50 nm = +23.1683 = +2.1886 = -9.3578\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8941 dy = +0.8746 dz = -0.5875 |d|^2 = +1.9094 f = +0.7484\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8941 dy = -0.8746 dz = +0.5875 |d|^2 = +1.9094 f = +0.7484\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 60.4%\r\n", "T00 ERR ... \r\n", "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 ... 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 ... 2024-10-17 0:49:0 BSE calculation took 0.017967445 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:49:0 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-10-18 5:17:16 BSE calculation took 0.019049774 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:16 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -7881,7 +7874,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Evaluating interaction between polarregion 1 and staticregion 2" + "T00 ERR ... 2024-10-18 5:17:16 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:17:16 CG: #iterations: 1, estimated error: 4.8107326671e-05" ] }, { @@ -7889,13 +7884,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:49:1 CG: #iterations: 1, estimated error: 4.81073266672e-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 ... 2024-10-17 0:49:1 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Writing checkpoint to checkpoint_iter_9.hdf5" + "T00 ERR ... 2024-10-18 5:17:16 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Writing checkpoint to checkpoint_iter_9.hdf5" ] }, { @@ -7903,35 +7896,28 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=3.124694274e-06 RMS Dmat=0.0001436156626 MaxDmat=0.0008267815794\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Region:polarregion 1 is converged deltaE=1.4534951e-06\r\n", - "T00 ERR ... 2024-10-17 0:49:1 --Total Energy all regions -39.7206776\r\n", - "T00 ERR ... 2024-10-17 0:49:1 --Inter Region SCF Iteration 10 of 50\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=3.124694317e-06 RMS Dmat=0.0001436156626 MaxDmat=0.0008267815796\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Region:polarregion 1 is converged deltaE=1.4534951e-06\r\n", + "T00 ERR ... 2024-10-18 5:17:16 --Total Energy all regions -39.7206776\r\n", + "T00 ERR ... 2024-10-18 5:17:16 --Inter Region SCF Iteration 10 of 50\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:16 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:16 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 ... 2024-10-17 0:49:1 Loaded DFT Basis Set 3-21G with 17 functions" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Convergence Options:\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:16 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", @@ -7941,10 +7927,10 @@ "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 ... 2024-10-17 0:49:1 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:49:1 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:1 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-10-17 0:49:1 1350 External sites\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:17:16 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:16 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-10-18 5:17:16 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 +0.0090 +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", @@ -8004,19 +7990,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Using hybrid functional with alpha=0.25" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:17:16 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Calculating atom density for C" ] }, { @@ -8024,7 +8003,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Calculating atom density for H" + "T00 ERR ... 2024-10-18 5:17:17 Calculating atom density for H" ] }, { @@ -8032,10 +8011,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:2 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:17:17 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:2 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:17:17 Iteration 1 of 100" ] }, { @@ -8043,11 +8022,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.1456604338\r\n", - "T00 ERR ... 2024-10-17 0:49:2 DIIs error 0.219656568785\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:17:17 Total Energy -40.1456604338\r\n", + "T00 ERR ... 2024-10-18 5:17:17 DIIs error 0.219656568785\r\n", + "T00 ERR ... 2024-10-18 5:17:17 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:2 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:17:17 Iteration 2 of 100" ] }, { @@ -8055,11 +8034,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.1815788354\r\n", - "T00 ERR ... 2024-10-17 0:49:2 DIIs error 0.128764126716\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Delta Etot -0.035918401647\r\n", + "T00 ERR ... 2024-10-18 5:17:17 Total Energy -40.1815788354\r\n", + "T00 ERR ... 2024-10-18 5:17:17 DIIs error 0.128764126716\r\n", + "T00 ERR ... 2024-10-18 5:17:17 Delta Etot -0.0359184016471\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:2 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:17:17 Iteration 3 of 100" ] }, { @@ -8067,11 +8046,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.1980530614\r\n", - "T00 ERR ... 2024-10-17 0:49:2 DIIs error 0.0793380631784\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Delta Etot -0.016474225941\r\n", + "T00 ERR ... 2024-10-18 5:17:17 Total Energy -40.1980530614\r\n", + "T00 ERR ... 2024-10-18 5:17:17 DIIs error 0.0793380631784\r\n", + "T00 ERR ... 2024-10-18 5:17:17 Delta Etot -0.0164742259409\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:2 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:17:17 Iteration 4 of 100" ] }, { @@ -8079,11 +8058,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.2287137776\r\n", - "T00 ERR ... 2024-10-17 0:49:2 DIIs error 0.0296185989468\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Delta Etot -0.0306607162724\r\n", + "T00 ERR ... 2024-10-18 5:17:17 Total Energy -40.2287137776\r\n", + "T00 ERR ... 2024-10-18 5:17:17 DIIs error 0.0296185989468\r\n", + "T00 ERR ... 2024-10-18 5:17:17 Delta Etot -0.0306607162724\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:2 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:17:17 Iteration 5 of 100" ] }, { @@ -8091,11 +8070,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.2286058958\r\n", - "T00 ERR ... 2024-10-17 0:49:2 DIIs error 0.0311986456688\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Delta Etot 0.000107881870193\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Total Energy -40.2286058958\r\n", + "T00 ERR ... 2024-10-18 5:17:18 DIIs error 0.0311986456688\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Delta Etot 0.000107881870164\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:2 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:17:18 Iteration 6 of 100" ] }, { @@ -8103,11 +8082,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.2309572264\r\n", - "T00 ERR ... 2024-10-17 0:49:2 DIIs error 0.000318946537708\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Delta Etot -0.00235133061727\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Total Energy -40.2309572264\r\n", + "T00 ERR ... 2024-10-18 5:17:18 DIIs error 0.000318946537681\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Delta Etot -0.00235133061725\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:2 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:17:18 Iteration 7 of 100" ] }, { @@ -8115,11 +8094,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.2309574813\r\n", - "T00 ERR ... 2024-10-17 0:49:2 DIIs error 2.04304566778e-05\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Delta Etot -2.54895084595e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Total Energy -40.2309574813\r\n", + "T00 ERR ... 2024-10-18 5:17:18 DIIs error 2.0430456682e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Delta Etot -2.54895063279e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:2 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:17:18 Iteration 8 of 100" ] }, { @@ -8127,11 +8106,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.2309574815\r\n", - "T00 ERR ... 2024-10-17 0:49:2 DIIs error 1.08204648088e-05\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Delta Etot -2.42934561356e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Total Energy -40.2309574815\r\n", + "T00 ERR ... 2024-10-18 5:17:18 DIIs error 1.08204648195e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Delta Etot -2.42991404775e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:2 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:17:18 Iteration 9 of 100" ] }, { @@ -8139,11 +8118,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.2309574819\r\n", - "T00 ERR ... 2024-10-17 0:49:2 DIIs error 3.49909565457e-06\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Delta Etot -3.88979515265e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Total Energy -40.2309574819\r\n", + "T00 ERR ... 2024-10-18 5:17:18 DIIs error 3.49909568355e-06\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Delta Etot -3.88880039282e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:2 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:17:18 Iteration 10 of 100" ] }, { @@ -8151,11 +8130,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.230957482\r\n", - "T00 ERR ... 2024-10-17 0:49:2 DIIs error 9.09400780008e-07\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Delta Etot -4.52899939773e-11\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Total Energy -40.230957482\r\n", + "T00 ERR ... 2024-10-18 5:17:18 DIIs error 9.09400780263e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Delta Etot -4.53042048321e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:2 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:17:18 Iteration 11 of 100" ] }, { @@ -8163,13 +8142,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.230957482\r\n", - "T00 ERR ... 2024-10-17 0:49:2 DIIs error 1.36293635168e-09\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Delta Etot -3.0340174817e-12\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Total Energy has converged to -3.03401748e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36293635e-09\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Final Single Point Energy -40.230957482 Ha\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Final Local Exc contribution -5.18429662622 Ha\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Final Non Local Ex contribution -1.63926628795 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Total Energy -40.230957482\r\n", + "T00 ERR ... 2024-10-18 5:17:18 DIIs error 1.36291840082e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Delta Etot -3.05533376377e-12\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Total Energy has converged to -3.05533376e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3629184e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Final Single Point Energy -40.230957482 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Final Local Exc contribution -5.18429662622 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:18 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", @@ -8189,17 +8168,17 @@ "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 ... 2024-10-17 0:49:2 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-10-18 5:17:18 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\r\n", - "T00 ERR ... 2024-10-17 0:49:2 DFT calculation took 1.812563211 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:49:2 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:49:2 GW level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:49:2 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:18 DFT calculation took 1.808405545 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:18 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:18 GW level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:18 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-10-17 0:49:2 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:18 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", @@ -8214,18 +8193,22 @@ "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 ... 2024-10-17 0:49:2 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-10-17 0:49:2 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-10-18 5:17:18 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:18 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 ... 2024-10-17 0:49:2 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Loaded Auxbasis Set aux-def2-svp" + "T00 ERR ... 2024-10-18 5:17:18 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:18 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:18 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -8233,10 +8216,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:49:3 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:49:3 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:17:18 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-10-18 5:17:18 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -8244,10 +8227,6 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-10-17 0:49:3 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-10-17 0:49:3 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", @@ -8267,8 +8246,8 @@ "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 ... 2024-10-17 0:49:3 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-10-17 0:49:3 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:18 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-10-18 5:17:18 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", @@ -8287,27 +8266,27 @@ "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 ... 2024-10-17 0:49:3 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:3 GW calculation took 0.131108005 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:3 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:49:3 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:49:3 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:49:3 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:3 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:3 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:3 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:49:3-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:3- Davidson ran for 0.007361186secs.\r\n", - "T00 ERR ... 2024-10-17 0:49:3-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-10-18 5:17:18 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:18 GW calculation took 0.134263549 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:18 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:18 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:18 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:18 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:18 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:18 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:18 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:18-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:18- Davidson ran for 0.007286643secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:18-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:18 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", - "T00 ERR ... T = 2 Omega = +11.768459600269 eV lamdba = +105.37 nm = +22.9507 = -11.1823\r\n", + "T00 ERR ... T = 2 Omega = +11.768459600268 eV lamdba = +105.37 nm = +22.9507 = -11.1823\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 3 Omega = +11.827147917114 eV lamdba = +104.84 nm = +22.4836 = -10.6565\r\n", "T00 ERR ... \r\n", @@ -8327,43 +8306,36 @@ "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 ... 2024-10-17 0:49:3 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:3 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:49:3 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:49:3 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:49:3 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:3 1 35 \t 1.29e-02 \t 0.00% converged" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:49:3 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:3 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:49:3-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:3- Davidson ran for 0.011221797secs.\r\n", - "T00 ERR ... 2024-10-17 0:49:3-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-10-18 5:17:18 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:18 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:18 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:18 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:18 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:18 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:18 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:18 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:18-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:18- Davidson ran for 0.007991398secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:18-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:18 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", + "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", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 2 Omega = +13.899890198140 eV lamdba = +89.21 nm = +21.2939 = +1.0286 = -8.4226\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1894 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6512 f = +0.2218\r\n", + "T00 ERR ... S = 2 Omega = +13.899890198139 eV lamdba = +89.21 nm = +21.2939 = +1.0286 = -8.4226\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1894 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 = +13.966235210321 eV lamdba = +88.79 nm = +21.3573 = +1.1860 = -8.5771\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3192 dz = -0.6421 |d|^2 = +0.9015 f = +0.3085\r\n", + "T00 ERR ... S = 3 Omega = +13.966235210320 eV lamdba = +88.79 nm = +21.3573 = +1.1860 = -8.5771\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3192 dz = +0.6421 |d|^2 = +0.9015 f = +0.3085\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551129761586 eV lamdba = +85.22 nm = +22.7162 = +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 = +14.601150360765 eV lamdba = +84.92 nm = +22.7821 = +0.3233 = -8.5043\r\n", @@ -8388,11 +8360,11 @@ "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 ... 2024-10-17 0:49:3 BSE calculation took 0.021139961 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:49:3 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-10-18 5:17:18 BSE calculation took 0.017746222 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:18 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -8401,9 +8373,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:49:3 CG: #iterations: 1, estimated error: 2.35101934236e-05" + "T00 ERR ... 2024-10-18 5:17:19 Evaluating interaction between polarregion 1 and staticregion 2" ] }, { @@ -8411,11 +8381,13 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:17:19 CG: #iterations: 1, estimated error: 2.35101933825e-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 ... 2024-10-17 0:49:3 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Writing checkpoint to checkpoint_iter_10.hdf5" + "T00 ERR ... 2024-10-18 5:17:19 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Writing checkpoint to checkpoint_iter_10.hdf5" ] }, { @@ -8423,28 +8395,35 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.355845261e-07 RMS Dmat=6.754438208e-05 MaxDmat=0.0003882751723\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Region:polarregion 1 is converged deltaE=7.103651362e-07\r\n", - "T00 ERR ... 2024-10-17 0:49:3 --Total Energy all regions -39.72067635\r\n", - "T00 ERR ... 2024-10-17 0:49:3 --Inter Region SCF Iteration 11 of 50\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.355845119e-07 RMS Dmat=6.754438184e-05 MaxDmat=0.0003882751708\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Region:polarregion 1 is converged deltaE=7.103651344e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:19 --Total Energy all regions -39.72067635\r\n", + "T00 ERR ... 2024-10-18 5:17:19 --Inter Region SCF Iteration 11 of 50\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:19 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:19 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 ... 2024-10-17 0:49:3 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Convergence Options:\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Loaded DFT Basis Set 3-21G with 17 functions" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:19 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", @@ -8454,10 +8433,10 @@ "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 ... 2024-10-17 0:49:3 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:49:3 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:3 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-10-17 0:49:3 1350 External sites\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:17:19 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:19 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-10-18 5:17:19 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", @@ -8517,12 +8496,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:17:19 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -8530,7 +8507,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:4 Calculating atom density for H" + "T00 ERR ... 2024-10-18 5:17:19 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Calculating atom density for C" ] }, { @@ -8538,10 +8516,18 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:4 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Calculating atom density for H" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:17:20 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:4 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:17:20 Iteration 1 of 100" ] }, { @@ -8549,11 +8535,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:4 Total Energy -40.1456588366\r\n", - "T00 ERR ... 2024-10-17 0:49:4 DIIs error 0.219656567759\r\n", - "T00 ERR ... 2024-10-17 0:49:4 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.1456588366\r\n", + "T00 ERR ... 2024-10-18 5:17:20 DIIs error 0.219656567759\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:4 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:17:20 Iteration 2 of 100" ] }, { @@ -8561,11 +8547,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:4 Total Energy -40.1815772378\r\n", - "T00 ERR ... 2024-10-17 0:49:4 DIIs error 0.1287641267\r\n", - "T00 ERR ... 2024-10-17 0:49:4 Delta Etot -0.0359184011559\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.1815772378\r\n", + "T00 ERR ... 2024-10-18 5:17:20 DIIs error 0.1287641267\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Delta Etot -0.0359184011559\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:4 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:17:20 Iteration 3 of 100" ] }, { @@ -8573,11 +8559,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:4 Total Energy -40.1980514636\r\n", - "T00 ERR ... 2024-10-17 0:49:4 DIIs error 0.0793380633235\r\n", - "T00 ERR ... 2024-10-17 0:49:4 Delta Etot -0.0164742258369\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.1980514636\r\n", + "T00 ERR ... 2024-10-18 5:17:20 DIIs error 0.0793380633235\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Delta Etot -0.0164742258369\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:4 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:17:20 Iteration 4 of 100" ] }, { @@ -8585,11 +8571,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:4 Total Energy -40.2287121796\r\n", - "T00 ERR ... 2024-10-17 0:49:4 DIIs error 0.0296185737691\r\n", - "T00 ERR ... 2024-10-17 0:49:4 Delta Etot -0.0306607159857\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.2287121796\r\n", + "T00 ERR ... 2024-10-18 5:17:20 DIIs error 0.0296185737691\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Delta Etot -0.0306607159857\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:4 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:17:20 Iteration 5 of 100" ] }, { @@ -8597,11 +8583,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:4 Total Energy -40.2286042978\r\n", - "T00 ERR ... 2024-10-17 0:49:4 DIIs error 0.0311986208618\r\n", - "T00 ERR ... 2024-10-17 0:49:4 Delta Etot 0.000107881798925\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.2286042978\r\n", + "T00 ERR ... 2024-10-18 5:17:20 DIIs error 0.0311986208618\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Delta Etot 0.00010788179889\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:4 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:17:20 Iteration 6 of 100" ] }, { @@ -8609,11 +8595,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:4 Total Energy -40.2309556284\r\n", - "T00 ERR ... 2024-10-17 0:49:4 DIIs error 0.000318946182119\r\n", - "T00 ERR ... 2024-10-17 0:49:4 Delta Etot -0.00235133055183\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.2309556284\r\n", + "T00 ERR ... 2024-10-18 5:17:20 DIIs error 0.000318946182089\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Delta Etot -0.00235133055178\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:4 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:17:20 Iteration 7 of 100" ] }, { @@ -8621,11 +8607,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Total Energy -40.2309558832\r\n", - "T00 ERR ... 2024-10-17 0:49:5 DIIs error 2.04299058727e-05\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Delta Etot -2.54894743534e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.2309558832\r\n", + "T00 ERR ... 2024-10-18 5:17:20 DIIs error 2.0429905849e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Delta Etot -2.54894729323e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:5 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:17:20 Iteration 8 of 100" ] }, { @@ -8633,11 +8619,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Total Energy -40.2309558835\r\n", - "T00 ERR ... 2024-10-17 0:49:5 DIIs error 1.08204104827e-05\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Delta Etot -2.42962983066e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.2309558835\r\n", + "T00 ERR ... 2024-10-18 5:17:20 DIIs error 1.08204104445e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Delta Etot -2.42920350502e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:5 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:17:20 Iteration 9 of 100" ] }, { @@ -8645,11 +8631,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Total Energy -40.2309558839\r\n", - "T00 ERR ... 2024-10-17 0:49:5 DIIs error 3.49982306625e-06\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Delta Etot -3.88823195863e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.2309558839\r\n", + "T00 ERR ... 2024-10-18 5:17:20 DIIs error 3.49982301814e-06\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Delta Etot -3.88880039282e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:5 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:17:20 Iteration 10 of 100" ] }, { @@ -8657,11 +8643,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Total Energy -40.2309558839\r\n", - "T00 ERR ... 2024-10-17 0:49:5 DIIs error 9.09442068808e-07\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Delta Etot -4.53326265415e-11\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.2309558839\r\n", + "T00 ERR ... 2024-10-18 5:17:20 DIIs error 9.09442027763e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Delta Etot -4.53184156868e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:5 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:17:20 Iteration 11 of 100" ] }, { @@ -8669,13 +8655,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Total Energy -40.2309558839\r\n", - "T00 ERR ... 2024-10-17 0:49:5 DIIs error 1.36281155585e-09\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Delta Etot -2.95585778076e-12\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36281156e-09\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Final Single Point Energy -40.2309558839 Ha\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Final Local Exc contribution -5.18429662278 Ha\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Final Non Local Ex contribution -1.6392662868 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.2309558839\r\n", + "T00 ERR ... 2024-10-18 5:17:20 DIIs error 1.36281185802e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Delta Etot -2.9487523534e-12\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Total Energy has converged to -2.94875235e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36281186e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Final Single Point Energy -40.2309558839 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Final Local Exc contribution -5.18429662278 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:20 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", @@ -8695,17 +8681,17 @@ "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 ... 2024-10-17 0:49:5 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-10-18 5:17:20 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 ... 2024-10-17 0:49:5 DFT calculation took 1.807591657 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:49:5 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:49:5 GW level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:49:5 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:20 DFT calculation took 1.808710095 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:20 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:20 GW level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:20 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-10-17 0:49:5 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:20 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", @@ -8720,21 +8706,20 @@ "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 ... 2024-10-17 0:49:5 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-10-17 0:49:5 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-10-18 5:17:20 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:20 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 ... 2024-10-17 0:49:5 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:49:5 Calculated Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-10-18 5:17:20 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Calculating Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -8742,7 +8727,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:17:20 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:20 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -8750,10 +8736,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-10-17 0:49:5 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-10-18 5:17:21 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-10-18 5:17:21 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -8780,8 +8766,8 @@ "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 ... 2024-10-17 0:49:5 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-10-17 0:49:5 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:21 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-10-18 5:17:21 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", @@ -8800,25 +8786,25 @@ "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 ... 2024-10-17 0:49:5 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:5 GW calculation took 0.133699489 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:5 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:49:5 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:49:5 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:49:5 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:5 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:5 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:5 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:49:5-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:5- Davidson ran for 0.007833434secs.\r\n", - "T00 ERR ... 2024-10-17 0:49:5-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-10-18 5:17:21 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:21 GW calculation took 0.130601703 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:21 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:21 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:21 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:21 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:21 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:21 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:21 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:21-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:21- Davidson ran for 0.00725354secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:21-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", - "T00 ERR ... T = 1 Omega = +11.590344971899 eV lamdba = +106.99 nm = +22.7897 = -11.1994\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", @@ -8828,11 +8814,11 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 5 Omega = +13.656575507219 eV lamdba = +90.80 nm = +22.2469 = -8.5903\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 6 Omega = +13.750177897105 eV lamdba = +90.18 nm = +22.2952 = -8.5451\r\n", + "T00 ERR ... T = 6 Omega = +13.750177897104 eV lamdba = +90.18 nm = +22.2952 = -8.5451\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 7 Omega = +13.943357642800 eV lamdba = +88.93 nm = +22.3953 = -8.4519\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +14.129606648008 eV lamdba = +87.76 nm = +22.7313 = -8.6017\r\n", + "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", @@ -8840,47 +8826,47 @@ "T00 ERR ... T = 10 Omega = +14.374752757973 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 ... 2024-10-17 0:49:5 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:5 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:49:5 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:49:5 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:49:5 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:5 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:5 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:5 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:49:5-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:5- Davidson ran for 0.008041404secs.\r\n", - "T00 ERR ... 2024-10-17 0:49:5-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-10-18 5:17:21 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:21 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:21 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:21 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:21 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:21 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:21 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:21 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:21-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:21- Davidson ran for 0.008237411secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:21-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:21 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 ... 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 ... 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 = +14.551119373006 eV lamdba = +85.22 nm = +22.7161 = +0.3388 = -8.5038\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 ... HOMO-0 -> LUMO+1 : 77.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601149540692 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 ... 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 ... 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 ... 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 = +14.990795226243 eV lamdba = +82.72 nm = +22.8544 = +0.7066 = -8.5701\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 ... \r\n", "T00 ERR ... S = 8 Omega = +15.014806800724 eV lamdba = +82.59 nm = +22.9069 = +0.6670 = -8.5590\r\n", @@ -8894,11 +8880,11 @@ "T00 ERR ... S = 10 Omega = +16.031817507850 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 ... 2024-10-17 0:49:5 BSE calculation took 0.018427238 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:49:5 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-10-18 5:17:21 BSE calculation took 0.017937613 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:21 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Evaluating interaction between polarregion 1 and qmregion 0" + "T00 ERR ... 2024-10-18 5:17:21 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Evaluating interaction between polarregion 1 and qmregion 0" ] }, { @@ -8914,14 +8900,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:49:5 CG: #iterations: 1, estimated error: 1.15274917525e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:17:21 CG: #iterations: 1, estimated error: 1.15274917948e-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 ... 2024-10-17 0:49:5 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Writing checkpoint to checkpoint_iter_11.hdf5" + "T00 ERR ... 2024-10-18 5:17:21 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Writing checkpoint to checkpoint_iter_11.hdf5" ] }, { @@ -8929,28 +8915,28 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.075990653e-06 RMS Dmat=3.268857238e-05 MaxDmat=0.0001881162356\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Region:polarregion 1 is converged deltaE=3.385795555e-07\r\n", - "T00 ERR ... 2024-10-17 0:49:5 --Total Energy all regions -39.72067494\r\n", - "T00 ERR ... 2024-10-17 0:49:5 --Inter Region SCF Iteration 12 of 50\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.075990646e-06 RMS Dmat=3.268857267e-05 MaxDmat=0.0001881162372\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Region:polarregion 1 is converged deltaE=3.385795574e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:21 --Total Energy all regions -39.72067494\r\n", + "T00 ERR ... 2024-10-18 5:17:21 --Inter Region SCF Iteration 12 of 50\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:21 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:21 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 ... 2024-10-17 0:49:5 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-10-17 0:49:6 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-10-17 0:49:6 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-10-17 0:49:6 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-10-17 0:49:6 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:49:6 Convergence Options:\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:21 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", @@ -8960,10 +8946,10 @@ "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 ... 2024-10-17 0:49:6 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:49:6 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:6 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-10-17 0:49:6 1350 External sites\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:17:21 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:21 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-10-18 5:17:21 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", @@ -9023,19 +9009,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:6 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-10-17 0:49:6 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-10-17 0:49:6 Using hybrid functional with alpha=0.25" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:49:6 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-10-17 0:49:6 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:49:6 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:17:21 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Calculating atom density for C" ] }, { @@ -9043,7 +9022,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:6 Calculating atom density for H" + "T00 ERR ... 2024-10-18 5:17:22 Calculating atom density for H" ] }, { @@ -9051,10 +9030,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:6 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:17:22 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:6 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:17:22 Iteration 1 of 100" ] }, { @@ -9062,11 +9041,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.1456579855\r\n", - "T00 ERR ... 2024-10-17 0:49:7 DIIs error 0.219656567285\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:17:22 Total Energy -40.1456579855\r\n", + "T00 ERR ... 2024-10-18 5:17:22 DIIs error 0.219656567285\r\n", + "T00 ERR ... 2024-10-18 5:17:22 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:7 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:17:22 Iteration 2 of 100" ] }, { @@ -9074,11 +9053,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.1815763865\r\n", - "T00 ERR ... 2024-10-17 0:49:7 DIIs error 0.128764126699\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Delta Etot -0.0359184009341\r\n", + "T00 ERR ... 2024-10-18 5:17:22 Total Energy -40.1815763865\r\n", + "T00 ERR ... 2024-10-18 5:17:22 DIIs error 0.128764126699\r\n", + "T00 ERR ... 2024-10-18 5:17:22 Delta Etot -0.0359184009341\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:7 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:17:22 Iteration 3 of 100" ] }, { @@ -9086,11 +9065,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.1980506123\r\n", - "T00 ERR ... 2024-10-17 0:49:7 DIIs error 0.0793380633948\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Delta Etot -0.0164742257932\r\n", + "T00 ERR ... 2024-10-18 5:17:22 Total Energy -40.1980506123\r\n", + "T00 ERR ... 2024-10-18 5:17:22 DIIs error 0.0793380633948\r\n", + "T00 ERR ... 2024-10-18 5:17:22 Delta Etot -0.0164742257932\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:7 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:17:22 Iteration 4 of 100" ] }, { @@ -9098,11 +9077,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.2287113281\r\n", - "T00 ERR ... 2024-10-17 0:49:7 DIIs error 0.02961856188\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Delta Etot -0.0306607158591\r\n", + "T00 ERR ... 2024-10-18 5:17:22 Total Energy -40.2287113281\r\n", + "T00 ERR ... 2024-10-18 5:17:22 DIIs error 0.02961856188\r\n", + "T00 ERR ... 2024-10-18 5:17:22 Delta Etot -0.0306607158591\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:7 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:17:22 Iteration 5 of 100" ] }, { @@ -9110,11 +9089,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.2286034464\r\n", - "T00 ERR ... 2024-10-17 0:49:7 DIIs error 0.0311986091432\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Delta Etot 0.000107881764421\r\n", + "T00 ERR ... 2024-10-18 5:17:22 Total Energy -40.2286034464\r\n", + "T00 ERR ... 2024-10-18 5:17:22 DIIs error 0.0311986091432\r\n", + "T00 ERR ... 2024-10-18 5:17:22 Delta Etot 0.000107881764421\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:7 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:17:22 Iteration 6 of 100" ] }, { @@ -9122,11 +9101,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.2309547769\r\n", - "T00 ERR ... 2024-10-17 0:49:7 DIIs error 0.000318946011489\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Delta Etot -0.0023513305211\r\n", + "T00 ERR ... 2024-10-18 5:17:22 Total Energy -40.2309547769\r\n", + "T00 ERR ... 2024-10-18 5:17:22 DIIs error 0.000318946011558\r\n", + "T00 ERR ... 2024-10-18 5:17:22 Delta Etot -0.00235133052112\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:7 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:17:22 Iteration 7 of 100" ] }, { @@ -9134,11 +9113,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.2309550318\r\n", - "T00 ERR ... 2024-10-17 0:49:7 DIIs error 2.0429643815e-05\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Delta Etot -2.54894565899e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Total Energy -40.2309550318\r\n", + "T00 ERR ... 2024-10-18 5:17:23 DIIs error 2.04296438093e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Delta Etot -2.54894530372e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:7 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:17:23 Iteration 8 of 100" ] }, { @@ -9146,11 +9125,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.230955032\r\n", - "T00 ERR ... 2024-10-17 0:49:7 DIIs error 1.08203845919e-05\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Delta Etot -2.43062459049e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Total Energy -40.230955032\r\n", + "T00 ERR ... 2024-10-18 5:17:23 DIIs error 1.08203845956e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Delta Etot -2.43090880758e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:7 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:17:23 Iteration 9 of 100" ] }, { @@ -9158,11 +9137,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.2309550324\r\n", - "T00 ERR ... 2024-10-17 0:49:7 DIIs error 3.50016890436e-06\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Delta Etot -3.88801879581e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Total Energy -40.2309550324\r\n", + "T00 ERR ... 2024-10-18 5:17:23 DIIs error 3.5001689086e-06\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Delta Etot -3.88837406717e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:7 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:17:23 Iteration 10 of 100" ] }, { @@ -9170,11 +9149,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.2309550325\r\n", - "T00 ERR ... 2024-10-17 0:49:7 DIIs error 9.09461770187e-07\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Delta Etot -4.53397319689e-11\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Total Energy -40.2309550325\r\n", + "T00 ERR ... 2024-10-18 5:17:23 DIIs error 9.0946175014e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Delta Etot -4.53752591056e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:7 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:17:23 Iteration 11 of 100" ] }, { @@ -9182,13 +9161,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.2309550325\r\n", - "T00 ERR ... 2024-10-17 0:49:7 DIIs error 1.36286005848e-09\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Delta Etot -3.02691205434e-12\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Total Energy has converged to -3.02691205e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36286006e-09\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Final Single Point Energy -40.2309550325 Ha\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Final Local Exc contribution -5.18429662116 Ha\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Final Non Local Ex contribution -1.63926628625 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Total Energy -40.2309550325\r\n", + "T00 ERR ... 2024-10-18 5:17:23 DIIs error 1.36285778541e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Delta Etot -2.8990143619e-12\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Total Energy has converged to -2.89901436e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36285779e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Final Single Point Energy -40.2309550325 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Final Local Exc contribution -5.18429662116 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:23 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", @@ -9208,17 +9187,17 @@ "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 ... 2024-10-17 0:49:7 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-10-18 5:17:23 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 ... 2024-10-17 0:49:7 DFT calculation took 1.882255498 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:49:7 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:49:7 GW level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:49:7 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:23 DFT calculation took 1.884658741 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:23 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:23 GW level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:23 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-10-17 0:49:7 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:23 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", @@ -9233,21 +9212,21 @@ "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 ... 2024-10-17 0:49:7 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-10-17 0:49:7 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-10-18 5:17:23 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:23 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 ... 2024-10-17 0:49:7 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:49:7 Calculated Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-10-18 5:17:23 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:23 Calculated Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -9255,7 +9234,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:17:23 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -9263,10 +9242,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-10-17 0:49:7 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-10-18 5:17:23 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-10-18 5:17:23 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -9293,8 +9272,8 @@ "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 ... 2024-10-17 0:49:8 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-10-17 0:49:8 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:23 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-10-18 5:17:23 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", @@ -9313,27 +9292,27 @@ "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 ... 2024-10-17 0:49:8 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:8 GW calculation took 0.132499366 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:8 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:49:8 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:49:8 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:49:8 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:8 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:8 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:8 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:49:8-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:8- Davidson ran for 0.007290307secs.\r\n", - "T00 ERR ... 2024-10-17 0:49:8-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-10-18 5:17:23 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:23 GW calculation took 0.140059706 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:23 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:23 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:23 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:23 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:23 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:23 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:23 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:23-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:23- Davidson ran for 0.007206112secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:23-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:23 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", - "T00 ERR ... T = 2 Omega = +11.768476464369 eV lamdba = +105.37 nm = +22.9508 = -11.1824\r\n", + "T00 ERR ... T = 2 Omega = +11.768476464370 eV lamdba = +105.37 nm = +22.9508 = -11.1824\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 3 Omega = +11.827199979107 eV lamdba = +104.84 nm = +22.4839 = -10.6567\r\n", "T00 ERR ... \r\n", @@ -9350,39 +9329,46 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 9 Omega = +14.226411027886 eV lamdba = +87.16 nm = +22.8418 = -8.6154\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 10 Omega = +14.374764553029 eV lamdba = +86.26 nm = +22.8661 = -8.4913\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 ... 2024-10-17 0:49:8 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:8 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:49:8 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:49:8 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:49:8 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:8 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:8 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:8 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:49:8-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:8- Davidson ran for 0.008151156secs.\r\n", - "T00 ERR ... 2024-10-17 0:49:8-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-10-18 5:17:23 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:23 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:23 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:23 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:23 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:23 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:23 2 50 \t 9.32e-04 \t 40.00% converged" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:17:23 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:23-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:23- Davidson ran for 0.008595324secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:23-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:23 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 ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 3 Omega = +13.966251916704 eV lamdba = +88.79 nm = +21.3573 = +1.1861 = -8.5772\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 ... 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", @@ -9394,10 +9380,10 @@ "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 ... 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", @@ -9407,18 +9393,11 @@ "T00 ERR ... S = 10 Omega = +16.031818467737 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 ... \r\n", - "T00 ERR ... 2024-10-17 0:49:8 BSE calculation took 0.01794887 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:49:8 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-10-18 5:17:23 BSE calculation took 0.018561537 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:23 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Evaluating interaction between polarregion 1 and qmregion 0" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -9427,14 +9406,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:49:8 CG: #iterations: 0, estimated error: 2.59639220776e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:17:23 CG: #iterations: 0, estimated error: 2.59639220233e-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 ... 2024-10-17 0:49:8 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Writing checkpoint to checkpoint_iter_12.hdf5" + "T00 ERR ... 2024-10-18 5:17:23 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Writing checkpoint to checkpoint_iter_12.hdf5" ] }, { @@ -9442,35 +9421,28 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.057400412e-07 RMS Dmat=1.562126855e-05 MaxDmat=8.998904031e-05\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Region:polarregion 1 is converged deltaE=1.407804567e-07\r\n", - "T00 ERR ... 2024-10-17 0:49:8 --Total Energy all regions -39.72067419\r\n", - "T00 ERR ... 2024-10-17 0:49:8 --Inter Region SCF Iteration 13 of 50\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.057401123e-07 RMS Dmat=1.562126848e-05 MaxDmat=8.998903986e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Region:polarregion 1 is converged deltaE=1.407804565e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:23 --Total Energy all regions -39.72067419\r\n", + "T00 ERR ... 2024-10-18 5:17:23 --Inter Region SCF Iteration 13 of 50\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:23 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:23 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" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Convergence Options:\r\n", + "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:24 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:24 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-10-18 5:17:24 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-10-18 5:17:24 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:24 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", @@ -9480,10 +9452,10 @@ "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 ... 2024-10-17 0:49:8 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:49:8 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:8 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-10-17 0:49:8 1350 External sites\r\n", + "T00 ERR ... 2024-10-18 5:17:24 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:17:24 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:24 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-10-18 5:17:24 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", @@ -9543,9 +9515,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-10-18 5:17:24 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:24 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-10-18 5:17:24 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:24 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-10-18 5:17:24 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:17:24 Calculating atom density for C" ] }, { @@ -9553,9 +9528,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:17:24 Calculating atom density for H" ] }, { @@ -9563,18 +9536,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:9 Calculating atom density for H" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:49:9 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:17:24 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:9 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:17:24 Iteration 1 of 100" ] }, { @@ -9582,11 +9547,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:9 Total Energy -40.1456570578\r\n", - "T00 ERR ... 2024-10-17 0:49:9 DIIs error 0.219656567344\r\n", - "T00 ERR ... 2024-10-17 0:49:9 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.1456570578\r\n", + "T00 ERR ... 2024-10-18 5:17:25 DIIs error 0.219656567344\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:9 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:17:25 Iteration 2 of 100" ] }, { @@ -9594,11 +9559,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:9 Total Energy -40.1815754588\r\n", - "T00 ERR ... 2024-10-17 0:49:9 DIIs error 0.128764126813\r\n", - "T00 ERR ... 2024-10-17 0:49:9 Delta Etot -0.0359184010678\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.1815754588\r\n", + "T00 ERR ... 2024-10-18 5:17:25 DIIs error 0.128764126813\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Delta Etot -0.0359184010677\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:9 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:17:25 Iteration 3 of 100" ] }, { @@ -9606,11 +9571,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:9 Total Energy -40.1980496847\r\n", - "T00 ERR ... 2024-10-17 0:49:9 DIIs error 0.0793380634538\r\n", - "T00 ERR ... 2024-10-17 0:49:9 Delta Etot -0.0164742258849\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.1980496847\r\n", + "T00 ERR ... 2024-10-18 5:17:25 DIIs error 0.0793380634538\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Delta Etot -0.0164742258849\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:9 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:17:25 Iteration 4 of 100" ] }, { @@ -9618,11 +9583,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:9 Total Energy -40.2287104007\r\n", - "T00 ERR ... 2024-10-17 0:49:9 DIIs error 0.0296185567801\r\n", - "T00 ERR ... 2024-10-17 0:49:9 Delta Etot -0.0306607159877\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.2287104007\r\n", + "T00 ERR ... 2024-10-18 5:17:25 DIIs error 0.0296185567801\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Delta Etot -0.0306607159878\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:9 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:17:25 Iteration 5 of 100" ] }, { @@ -9630,11 +9595,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:9 Total Energy -40.228602519\r\n", - "T00 ERR ... 2024-10-17 0:49:9 DIIs error 0.0311986040824\r\n", - "T00 ERR ... 2024-10-17 0:49:9 Delta Etot 0.000107881740547\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.228602519\r\n", + "T00 ERR ... 2024-10-18 5:17:25 DIIs error 0.0311986040824\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Delta Etot 0.00010788174059\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:9 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:17:25 Iteration 6 of 100" ] }, { @@ -9642,11 +9607,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:9 Total Energy -40.2309538495\r\n", - "T00 ERR ... 2024-10-17 0:49:9 DIIs error 0.00031894590743\r\n", - "T00 ERR ... 2024-10-17 0:49:9 Delta Etot -0.00235133051966\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.2309538495\r\n", + "T00 ERR ... 2024-10-18 5:17:25 DIIs error 0.000318945907421\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Delta Etot -0.00235133051968\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:9 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:17:25 Iteration 7 of 100" ] }, { @@ -9654,11 +9619,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:9 Total Energy -40.2309541044\r\n", - "T00 ERR ... 2024-10-17 0:49:9 DIIs error 2.04295312967e-05\r\n", - "T00 ERR ... 2024-10-17 0:49:9 Delta Etot -2.54894487739e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.2309541044\r\n", + "T00 ERR ... 2024-10-18 5:17:25 DIIs error 2.04295312752e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Delta Etot -2.5489442379e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:9 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:17:25 Iteration 8 of 100" ] }, { @@ -9666,11 +9631,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Total Energy -40.2309541046\r\n", - "T00 ERR ... 2024-10-17 0:49:10 DIIs error 1.0820373356e-05\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Delta Etot -2.43012721057e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.2309541046\r\n", + "T00 ERR ... 2024-10-18 5:17:25 DIIs error 1.08203733425e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Delta Etot -2.42948772211e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:10 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:17:25 Iteration 9 of 100" ] }, { @@ -9678,11 +9643,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Total Energy -40.230954105\r\n", - "T00 ERR ... 2024-10-17 0:49:10 DIIs error 3.50031736501e-06\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Delta Etot -3.88851617572e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.230954105\r\n", + "T00 ERR ... 2024-10-18 5:17:25 DIIs error 3.50031735356e-06\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Delta Etot -3.88851617572e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:10 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:17:25 Iteration 10 of 100" ] }, { @@ -9690,11 +9655,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Total Energy -40.2309541051\r\n", - "T00 ERR ... 2024-10-17 0:49:10 DIIs error 9.09470080777e-07\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Delta Etot -4.53539428236e-11\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.2309541051\r\n", + "T00 ERR ... 2024-10-18 5:17:25 DIIs error 9.09470084702e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Delta Etot -4.54321025245e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:10 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:17:25 Iteration 11 of 100" ] }, { @@ -9702,13 +9667,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Total Energy -40.2309541051\r\n", - "T00 ERR ... 2024-10-17 0:49:10 DIIs error 1.36280635241e-09\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Delta Etot -3.00559577227e-12\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Total Energy has converged to -3.00559577e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36280635e-09\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Final Single Point Energy -40.2309541051 Ha\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Final Local Exc contribution -5.18429662085 Ha\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Final Non Local Ex contribution -1.63926628612 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.2309541051\r\n", + "T00 ERR ... 2024-10-18 5:17:25 DIIs error 1.36280193082e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Delta Etot -2.98427949019e-12\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Total Energy has converged to -2.98427949e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36280193e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Final Single Point Energy -40.2309541051 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Final Local Exc contribution -5.18429662085 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:25 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", @@ -9728,17 +9693,17 @@ "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 ... 2024-10-17 0:49:10 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-10-18 5:17:25 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 ... 2024-10-17 0:49:10 DFT calculation took 1.811949266 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:49:10 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:49:10 GW level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:49:10 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:25 DFT calculation took 1.835464963 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:25 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:25 GW level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:25 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-10-17 0:49:10 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:25 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", @@ -9753,18 +9718,18 @@ "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 ... 2024-10-17 0:49:10 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-10-17 0:49:10 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-10-18 5:17:25 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:25 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 ... 2024-10-17 0:49:10 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Loaded Auxbasis Set aux-def2-svp" + "T00 ERR ... 2024-10-18 5:17:25 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Loaded Auxbasis Set aux-def2-svp" ] }, { @@ -9772,10 +9737,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:49:10 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:49:10 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:17:25 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:25 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:25 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -9783,10 +9748,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-10-17 0:49:10 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-10-18 5:17:25 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-10-18 5:17:25 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", @@ -9806,8 +9771,8 @@ "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 ... 2024-10-17 0:49:10 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-10-17 0:49:10 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:25 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-10-18 5:17:25 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", @@ -9826,32 +9791,25 @@ "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 ... 2024-10-17 0:49:10 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:10 GW calculation took 0.131522535 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:10 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:49:10 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:49:10 iter\tSearch Space\tNorm" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:49:10 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:10 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:10 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:10 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:49:10-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:10- Davidson ran for 0.00990199secs.\r\n", - "T00 ERR ... 2024-10-17 0:49:10-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-10-18 5:17:25 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:25 GW calculation took 0.131747704 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:25 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:25 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:25 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:25 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:25 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:25 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:25 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:25-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:25- Davidson ran for 0.007056972secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:25-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", - "T00 ERR ... T = 1 Omega = +11.590322009246 eV lamdba = +106.99 nm = +22.7896 = -11.1994\r\n", + "T00 ERR ... T = 1 Omega = +11.590322009247 eV lamdba = +106.99 nm = +22.7896 = -11.1994\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 2 Omega = +11.768478789870 eV lamdba = +105.37 nm = +22.9508 = -11.1824\r\n", "T00 ERR ... \r\n", @@ -9861,11 +9819,11 @@ "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 = +13.750151204386 eV lamdba = +90.18 nm = +22.2952 = -8.5451\r\n", + "T00 ERR ... T = 6 Omega = +13.750151204387 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", @@ -9873,24 +9831,31 @@ "T00 ERR ... T = 10 Omega = +14.374769677449 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 ... 2024-10-17 0:49:10 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:10 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:49:10 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:49:10 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:49:10 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:10 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:10 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:10 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:49:10-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:10- Davidson ran for 0.008125108secs.\r\n", - "T00 ERR ... 2024-10-17 0:49:10-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-10-18 5:17:25 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:25 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:25 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:25 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:25 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:25 1 35 \t 1.29e-02 \t 0.00% converged" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:17:25 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:26 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:26 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:26-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:26- Davidson ran for 0.010594223secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:26-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:26 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \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 ... 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 = +13.899862166586 eV lamdba = +89.21 nm = +21.2939 = +1.0286 = -8.4226\r\n", @@ -9902,7 +9867,7 @@ "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \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 ... 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 = +14.601148654678 eV lamdba = +84.92 nm = +22.7821 = +0.3234 = -8.5043\r\n", @@ -9914,10 +9879,10 @@ "T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \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 ... 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", @@ -9927,11 +9892,11 @@ "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 ... 2024-10-17 0:49:10 BSE calculation took 0.020601492 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:49:10 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-10-18 5:17:26 BSE calculation took 0.020138452 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:26 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:26 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:26 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -9940,21 +9905,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Evaluating interaction between polarregion 1 and staticregion 2" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:49:10 CG: #iterations: 0, estimated error: 1.32052616657e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:26 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:26 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:17:26 CG: #iterations: 0, estimated error: 1.3205261651e-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 ... 2024-10-17 0:49:10 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Writing checkpoint to checkpoint_iter_13.hdf5" + "T00 ERR ... 2024-10-18 5:17:26 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:26 Writing checkpoint to checkpoint_iter_13.hdf5" ] }, { @@ -9962,10 +9920,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is converged deltaE=8.250861967e-07 RMS Dmat=6.674983897e-06 MaxDmat=3.834895694e-05\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Region:polarregion 1 is converged deltaE=8.901880286e-08\r\n", - "T00 ERR ... 2024-10-17 0:49:10 --Total Energy all regions -39.72067327\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Job converged after 13 iterations.\r\n", + "T00 ERR ... Region:qmregion 0 is converged deltaE=8.25086147e-07 RMS Dmat=6.674983827e-06 MaxDmat=3.83489566e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:26 Region:polarregion 1 is converged deltaE=8.901880222e-08\r\n", + "T00 ERR ... 2024-10-18 5:17:26 --Total Energy all regions -39.72067327\r\n", + "T00 ERR ... 2024-10-18 5:17:26 Job converged after 13 iterations.\r\n", "T00 ERR ... Next State is: s1\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -10025,10 +9983,10 @@ "execution_count": 28, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:49:11.507259Z", - "iopub.status.busy": "2024-10-17T00:49:11.506847Z", - "iopub.status.idle": "2024-10-17T00:49:11.509564Z", - "shell.execute_reply": "2024-10-17T00:49:11.508923Z" + "iopub.execute_input": "2024-10-18T05:17:27.039390Z", + "iopub.status.busy": "2024-10-18T05:17:27.039073Z", + "iopub.status.idle": "2024-10-18T05:17:27.041992Z", + "shell.execute_reply": "2024-10-18T05:17:27.041328Z" } }, "outputs": [], diff --git a/.doctrees/nbsphinx/xtp-tutorials/QMMM_LAMMPS.ipynb b/.doctrees/nbsphinx/xtp-tutorials/QMMM_LAMMPS.ipynb index 139d44c8..cc2e3338 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": "2024-10-17T00:49:14.053318Z", - "iopub.status.busy": "2024-10-17T00:49:14.053129Z", - "iopub.status.idle": "2024-10-17T00:49:14.182749Z", - "shell.execute_reply": "2024-10-17T00:49:14.182200Z" + "iopub.execute_input": "2024-10-18T05:17:29.558495Z", + "iopub.status.busy": "2024-10-18T05:17:29.558069Z", + "iopub.status.idle": "2024-10-18T05:17:29.686828Z", + "shell.execute_reply": "2024-10-18T05:17:29.686296Z" } }, "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_tools, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\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": "2024-10-17T00:49:14.186049Z", - "iopub.status.busy": "2024-10-17T00:49:14.185638Z", - "iopub.status.idle": "2024-10-17T00:49:14.296465Z", - "shell.execute_reply": "2024-10-17T00:49:14.295826Z" + "iopub.execute_input": "2024-10-18T05:17:29.689726Z", + "iopub.status.busy": "2024-10-18T05:17:29.689383Z", + "iopub.status.idle": "2024-10-18T05:17:29.799699Z", + "shell.execute_reply": "2024-10-18T05:17:29.799124Z" } }, "outputs": [], @@ -141,10 +141,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:49:14.299214Z", - "iopub.status.busy": "2024-10-17T00:49:14.299028Z", - "iopub.status.idle": "2024-10-17T00:49:16.869753Z", - "shell.execute_reply": "2024-10-17T00:49:16.869086Z" + "iopub.execute_input": "2024-10-18T05:17:29.802473Z", + "iopub.status.busy": "2024-10-18T05:17:29.802028Z", + "iopub.status.idle": "2024-10-18T05:17:32.334957Z", + "shell.execute_reply": "2024-10-18T05:17:32.334250Z" } }, "outputs": [], @@ -173,10 +173,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:49:16.873040Z", - "iopub.status.busy": "2024-10-17T00:49:16.872642Z", - "iopub.status.idle": "2024-10-17T00:49:18.067262Z", - "shell.execute_reply": "2024-10-17T00:49:18.066601Z" + "iopub.execute_input": "2024-10-18T05:17:32.338043Z", + "iopub.status.busy": "2024-10-18T05:17:32.337853Z", + "iopub.status.idle": "2024-10-18T05:17:33.512487Z", + "shell.execute_reply": "2024-10-18T05:17:33.511967Z" } }, "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... mapchecker\r\n", @@ -264,10 +264,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:49:18.070568Z", - "iopub.status.busy": "2024-10-17T00:49:18.070361Z", - "iopub.status.idle": "2024-10-17T00:49:18.196612Z", - "shell.execute_reply": "2024-10-17T00:49:18.196006Z" + "iopub.execute_input": "2024-10-18T05:17:33.515489Z", + "iopub.status.busy": "2024-10-18T05:17:33.515285Z", + "iopub.status.idle": "2024-10-18T05:17:33.641902Z", + "shell.execute_reply": "2024-10-18T05:17:33.641350Z" } }, "outputs": [ @@ -296,10 +296,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:49:18.199546Z", - "iopub.status.busy": "2024-10-17T00:49:18.199156Z", - "iopub.status.idle": "2024-10-17T00:49:20.293865Z", - "shell.execute_reply": "2024-10-17T00:49:20.293236Z" + "iopub.execute_input": "2024-10-18T05:17:33.644459Z", + "iopub.status.busy": "2024-10-18T05:17:33.644263Z", + "iopub.status.idle": "2024-10-18T05:17:35.711554Z", + "shell.execute_reply": "2024-10-18T05:17:35.710901Z" } }, "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... neighborlist\r\n", @@ -343,7 +343,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "****" + "*****" ] }, { @@ -357,35 +357,35 @@ "name": "stdout", "output_type": "stream", "text": [ - "******" + "*****" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "******" + "*******" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "********" + "*******" ] }, { "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": "2024-10-17T00:49:20.296959Z", - "iopub.status.busy": "2024-10-17T00:49:20.296632Z", - "iopub.status.idle": "2024-10-17T00:49:21.924424Z", - "shell.execute_reply": "2024-10-17T00:49:21.923886Z" + "iopub.execute_input": "2024-10-18T05:17:35.714715Z", + "iopub.status.busy": "2024-10-18T05:17:35.714493Z", + "iopub.status.idle": "2024-10-18T05:17:37.321824Z", + "shell.execute_reply": "2024-10-18T05:17:37.321276Z" } }, "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... einternal\r\n", @@ -481,10 +481,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:49:21.927438Z", - "iopub.status.busy": "2024-10-17T00:49:21.927042Z", - "iopub.status.idle": "2024-10-17T00:49:22.852185Z", - "shell.execute_reply": "2024-10-17T00:49:22.851564Z" + "iopub.execute_input": "2024-10-18T05:17:37.324876Z", + "iopub.status.busy": "2024-10-18T05:17:37.324433Z", + "iopub.status.idle": "2024-10-18T05:17:38.240772Z", + "shell.execute_reply": "2024-10-18T05:17:38.240266Z" } }, "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -572,10 +572,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:49:22.855159Z", - "iopub.status.busy": "2024-10-17T00:49:22.854968Z", - "iopub.status.idle": "2024-10-17T00:49:23.417172Z", - "shell.execute_reply": "2024-10-17T00:49:23.416518Z" + "iopub.execute_input": "2024-10-18T05:17:38.243593Z", + "iopub.status.busy": "2024-10-18T05:17:38.243389Z", + "iopub.status.idle": "2024-10-18T05:17:38.804529Z", + "shell.execute_reply": "2024-10-18T05:17:38.803896Z" } }, "outputs": [], @@ -599,10 +599,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:49:23.420159Z", - "iopub.status.busy": "2024-10-17T00:49:23.419954Z", - "iopub.status.idle": "2024-10-17T00:49:27.111077Z", - "shell.execute_reply": "2024-10-17T00:49:27.110372Z" + "iopub.execute_input": "2024-10-18T05:17:38.807414Z", + "iopub.status.busy": "2024-10-18T05:17:38.807035Z", + "iopub.status.idle": "2024-10-18T05:17:42.460978Z", + "shell.execute_reply": "2024-10-18T05:17:42.460474Z" } }, "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -667,44 +667,44 @@ "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 ... 2024-10-17 0:49:24 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-10-17 0:49:24 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:49:24 CG: #iterations: 6, estimated error: 1.81713e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-10-18 5:17:39 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:17:39 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 ... 2024-10-17 0:49:24 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", - "T00 ERR ... Reporting job results" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:39 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 = 1\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 ... 2024-10-17 0:49:24 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-10-17 0:49:24 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:49:24 CG: #iterations: 7, estimated error: 2.932571714e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-10-18 5:17:39 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:17:39 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 ... 2024-10-17 0:49:24 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Writing checkpoint to checkpoint_iter_1.hdf5" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", @@ -712,25 +712,18 @@ "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 ... 2024-10-17 0:49:24 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-10-17 0:49:24 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:49:24 CG: #iterations: 7, estimated error: 2.093123816e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-10-18 5:17:39 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:17:39 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 ... 2024-10-17 0:49:24 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Writing checkpoint to checkpoint_iter_1.hdf5" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:39 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", @@ -738,18 +731,25 @@ "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 ... 2024-10-17 0:49:24 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-10-17 0:49:24 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:49:24 CG: #iterations: 5, estimated error: 3.321625188e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-10-18 5:17:39 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:17:39 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 ... 2024-10-17 0:49:24 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job" @@ -799,7 +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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -860,10 +860,10 @@ "execution_count": 11, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:49:27.114243Z", - "iopub.status.busy": "2024-10-17T00:49:27.113853Z", - "iopub.status.idle": "2024-10-17T00:49:28.411176Z", - "shell.execute_reply": "2024-10-17T00:49:28.410467Z" + "iopub.execute_input": "2024-10-18T05:17:42.463789Z", + "iopub.status.busy": "2024-10-18T05:17:42.463582Z", + "iopub.status.idle": "2024-10-18T05:17:43.744432Z", + "shell.execute_reply": "2024-10-18T05:17:43.743898Z" } }, "outputs": [ @@ -878,7 +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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... eanalyze\r\n", @@ -950,10 +950,10 @@ "execution_count": 12, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:49:28.414683Z", - "iopub.status.busy": "2024-10-17T00:49:28.414283Z", - "iopub.status.idle": "2024-10-17T00:49:28.525456Z", - "shell.execute_reply": "2024-10-17T00:49:28.524829Z" + "iopub.execute_input": "2024-10-18T05:17:43.747432Z", + "iopub.status.busy": "2024-10-18T05:17:43.747063Z", + "iopub.status.idle": "2024-10-18T05:17:43.858107Z", + "shell.execute_reply": "2024-10-18T05:17:43.857555Z" } }, "outputs": [ @@ -987,10 +987,10 @@ "execution_count": 13, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:49:28.528505Z", - "iopub.status.busy": "2024-10-17T00:49:28.528116Z", - "iopub.status.idle": "2024-10-17T00:49:28.638867Z", - "shell.execute_reply": "2024-10-17T00:49:28.638220Z" + "iopub.execute_input": "2024-10-18T05:17:43.860661Z", + "iopub.status.busy": "2024-10-18T05:17:43.860479Z", + "iopub.status.idle": "2024-10-18T05:17:43.970287Z", + "shell.execute_reply": "2024-10-18T05:17:43.969697Z" } }, "outputs": [ @@ -1040,10 +1040,10 @@ "execution_count": 14, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:49:28.642781Z", - "iopub.status.busy": "2024-10-17T00:49:28.642274Z", - "iopub.status.idle": "2024-10-17T00:49:29.823584Z", - "shell.execute_reply": "2024-10-17T00:49:29.822878Z" + "iopub.execute_input": "2024-10-18T05:17:43.972911Z", + "iopub.status.busy": "2024-10-18T05:17:43.972714Z", + "iopub.status.idle": "2024-10-18T05:17:45.143264Z", + "shell.execute_reply": "2024-10-18T05:17:45.142568Z" } }, "outputs": [ @@ -1058,7 +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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", @@ -1116,10 +1116,10 @@ "execution_count": 15, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:49:29.826750Z", - "iopub.status.busy": "2024-10-17T00:49:29.826547Z", - "iopub.status.idle": "2024-10-17T00:49:52.590710Z", - "shell.execute_reply": "2024-10-17T00:49:52.590145Z" + "iopub.execute_input": "2024-10-18T05:17:45.146370Z", + "iopub.status.busy": "2024-10-18T05:17:45.145982Z", + "iopub.status.idle": "2024-10-18T05:18:07.774270Z", + "shell.execute_reply": "2024-10-18T05:18:07.773631Z" } }, "outputs": [ @@ -1134,7 +1134,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", @@ -1167,7 +1167,7 @@ "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2024-10-17 0:49:30 Evaluating site 0\r\n", + "T00 ERR ... 2024-10-18 5:17:45 Evaluating site 0\r\n", "T00 ERR ... Running DFT" ] }, @@ -1193,8 +1193,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:38 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08\r\n", - "T00 ERR ... 2024-10-17 0:49:38 Calculating ESP at CHELPG grid points" + "T00 ERR ... 2024-10-18 5:17:53 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08\r\n", + "T00 ERR ... 2024-10-18 5:17:53 Calculating ESP at CHELPG grid points" ] }, { @@ -1202,8 +1202,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:41 Netcharge constrained to -0\r\n", - "T00 ERR ... Sum of fitted charges: -1.00614e-15\r\n", + "T00 ERR ... 2024-10-18 5:17:56 Netcharge constrained to -0\r\n", + "T00 ERR ... Sum of fitted charges: -8.74301e-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", @@ -1211,20 +1211,13 @@ "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 ... 2024-10-17 0:49:41 Finished evaluating site 0\r\n", - "T00 ERR ... Saving data to molecule_0.orb" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "T00 ERR ... 2024-10-18 5:17:56 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 ... 2024-10-17 0:49:41 Evaluating site 1\r\n", + "T00 ERR ... 2024-10-18 5:17:56 Evaluating site 1\r\n", "T00 ERR ... Running DFT" ] }, @@ -1249,9 +1242,15 @@ "name": "stdout", "output_type": "stream", "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:49:49 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n", - "T00 ERR ... 2024-10-17 0:49:49 Calculating ESP at CHELPG grid points" + "\r\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "T00 ERR ... 2024-10-18 5:18:4 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n", + "T00 ERR ... 2024-10-18 5:18:4 Calculating ESP at CHELPG grid points" ] }, { @@ -1259,8 +1258,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:52 Netcharge constrained to 0\r\n", - "T00 ERR ... Sum of fitted charges: 6.93889e-16\r\n", + "T00 ERR ... 2024-10-18 5:18:7 Netcharge constrained to 0\r\n", + "T00 ERR ... Sum of fitted charges: 6.52256e-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", @@ -1268,11 +1267,12 @@ "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 ... 2024-10-17 0:49:52 Finished evaluating site 1\r\n", + "T00 ERR ... 2024-10-18 5:18:7 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" + "T00 ERR ... Requesting next job\r\n", + "T00 ERR ... Assign jobs from stack" ] }, { @@ -1280,9 +1280,9 @@ "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)" + "T00 ERR ... Next job: ID = - (none available)\r\n", + "MST ERR Assign jobs from stack" ] }, { @@ -1290,7 +1290,6 @@ "output_type": "stream", "text": [ "\r\n", - "MST ERR Assign jobs from stack\r\n", "Changes have not been written to state file.\r\n" ] } @@ -1333,10 +1332,10 @@ "execution_count": 16, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:49:52.594342Z", - "iopub.status.busy": "2024-10-17T00:49:52.594118Z", - "iopub.status.idle": "2024-10-17T00:49:54.873616Z", - "shell.execute_reply": "2024-10-17T00:49:54.873024Z" + "iopub.execute_input": "2024-10-18T05:18:07.777520Z", + "iopub.status.busy": "2024-10-18T05:18:07.777122Z", + "iopub.status.idle": "2024-10-18T05:18:10.048272Z", + "shell.execute_reply": "2024-10-18T05:18:10.047775Z" } }, "outputs": [ @@ -1351,7 +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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1400,10 +1399,10 @@ "execution_count": 17, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:49:54.876559Z", - "iopub.status.busy": "2024-10-17T00:49:54.876175Z", - "iopub.status.idle": "2024-10-17T00:49:55.295650Z", - "shell.execute_reply": "2024-10-17T00:49:55.294997Z" + "iopub.execute_input": "2024-10-18T05:18:10.051082Z", + "iopub.status.busy": "2024-10-18T05:18:10.050702Z", + "iopub.status.idle": "2024-10-18T05:18:10.471487Z", + "shell.execute_reply": "2024-10-18T05:18:10.470792Z" } }, "outputs": [], @@ -1424,10 +1423,10 @@ "execution_count": 18, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:49:55.298785Z", - "iopub.status.busy": "2024-10-17T00:49:55.298403Z", - "iopub.status.idle": "2024-10-17T00:50:30.991822Z", - "shell.execute_reply": "2024-10-17T00:50:30.991187Z" + "iopub.execute_input": "2024-10-18T05:18:10.474879Z", + "iopub.status.busy": "2024-10-18T05:18:10.474450Z", + "iopub.status.idle": "2024-10-18T05:18:46.050806Z", + "shell.execute_reply": "2024-10-18T05:18:46.050127Z" } }, "outputs": [ @@ -1442,7 +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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1489,7 +1488,7 @@ "text": [ "\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2024-10-17 0:50:3 Evaluating pair 0 [0:1] out of 90067\r\n", + "T00 ERR ... 2024-10-18 5:18:18 Evaluating pair 0 [0:1] out of 90067\r\n", "T00 ERR ... Running DFT" ] }, @@ -1517,7 +1516,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:22 Finished evaluating pair 0:1\r\n", + "T00 ERR ... 2024-10-18 5:18:37 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", @@ -1574,10 +1573,10 @@ "execution_count": 19, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:50:30.995013Z", - "iopub.status.busy": "2024-10-17T00:50:30.994670Z", - "iopub.status.idle": "2024-10-17T00:50:33.996801Z", - "shell.execute_reply": "2024-10-17T00:50:33.996156Z" + "iopub.execute_input": "2024-10-18T05:18:46.054130Z", + "iopub.status.busy": "2024-10-18T05:18:46.053777Z", + "iopub.status.idle": "2024-10-18T05:18:49.045453Z", + "shell.execute_reply": "2024-10-18T05:18:49.044831Z" } }, "outputs": [ @@ -1592,7 +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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1655,10 +1654,10 @@ "execution_count": 20, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:50:33.999900Z", - "iopub.status.busy": "2024-10-17T00:50:33.999698Z", - "iopub.status.idle": "2024-10-17T00:50:34.110450Z", - "shell.execute_reply": "2024-10-17T00:50:34.109962Z" + "iopub.execute_input": "2024-10-18T05:18:49.048785Z", + "iopub.status.busy": "2024-10-18T05:18:49.048327Z", + "iopub.status.idle": "2024-10-18T05:18:49.159203Z", + "shell.execute_reply": "2024-10-18T05:18:49.158614Z" } }, "outputs": [ @@ -1728,10 +1727,10 @@ "execution_count": 21, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:50:34.113003Z", - "iopub.status.busy": "2024-10-17T00:50:34.112808Z", - "iopub.status.idle": "2024-10-17T00:50:34.223202Z", - "shell.execute_reply": "2024-10-17T00:50:34.222580Z" + "iopub.execute_input": "2024-10-18T05:18:49.161874Z", + "iopub.status.busy": "2024-10-18T05:18:49.161677Z", + "iopub.status.idle": "2024-10-18T05:18:49.271561Z", + "shell.execute_reply": "2024-10-18T05:18:49.270984Z" } }, "outputs": [ @@ -1783,10 +1782,10 @@ "execution_count": 22, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:50:34.225858Z", - "iopub.status.busy": "2024-10-17T00:50:34.225659Z", - "iopub.status.idle": "2024-10-17T00:51:02.840688Z", - "shell.execute_reply": "2024-10-17T00:51:02.840143Z" + "iopub.execute_input": "2024-10-18T05:18:49.274466Z", + "iopub.status.busy": "2024-10-18T05:18:49.273992Z", + "iopub.status.idle": "2024-10-18T05:19:17.540542Z", + "shell.execute_reply": "2024-10-18T05:19:17.540039Z" } }, "outputs": [ @@ -1801,7 +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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -1838,14 +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 ... 2024-10-17 0:50:34 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n", - "T00 ERR ... 2024-10-17 0:50:34 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-10-17 0:50:34 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-10-17 0:50:34 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:50:34 Evaluating interaction between qmregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:18:49 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n", + "T00 ERR ... 2024-10-18 5:18:49 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-10-18 5:18:49 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-10-18 5:18:49 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:18:49 Evaluating interaction between qmregion 0 and staticregion 1\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:50:34 Using 4 threads\r\n", - "T00 ERR ... 2024-10-17 0:50:34 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:18:49 Using 4 threads\r\n", + "T00 ERR ... 2024-10-18 5:18:49 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", @@ -1856,12 +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 ... 2024-10-17 0:50:34 Loaded DFT Basis Set 3-21G with 57 functions\r\n", - "T00 ERR ... 2024-10-17 0:50:34 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", - "T00 ERR ... 2024-10-17 0:50:34 Total number of electrons: 44\r\n", - "T00 ERR ... 2024-10-17 0:50:34 Smallest value of AOOverlap matrix is 0.00446806\r\n", - "T00 ERR ... 2024-10-17 0:50:34 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:50:34 Convergence Options:\r\n", + "T00 ERR ... 2024-10-18 5:18:49 Loaded DFT Basis Set 3-21G with 57 functions\r\n", + "T00 ERR ... 2024-10-18 5:18:50 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", + "T00 ERR ... 2024-10-18 5:18:50 Total number of electrons: 44\r\n", + "T00 ERR ... 2024-10-18 5:18:50 Smallest value of AOOverlap matrix is 0.00446806\r\n", + "T00 ERR ... 2024-10-18 5:18:50 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:18:50 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", @@ -1878,10 +1877,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:35 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:50:35 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:50:35 Nuclear Repulsion Energy is 206.268375\r\n", - "T00 ERR ... 2024-10-17 0:50:35 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-10-18 5:18:50 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:18:50 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:18:50 Nuclear Repulsion Energy is 206.268375\r\n", + "T00 ERR ... 2024-10-18 5:18:50 Using hybrid functional with alpha=0.25" ] }, { @@ -1889,7 +1888,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:35 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:18:50 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -1897,8 +1896,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:35 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:50:35 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:18:50 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:18:50 Calculating atom density for C" ] }, { @@ -1906,7 +1905,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:36 Calculating atom density for S" + "T00 ERR ... 2024-10-18 5:18:51 Calculating atom density for S" ] }, { @@ -1914,7 +1913,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:37 Calculating atom density for H" + "T00 ERR ... 2024-10-18 5:18:52 Calculating atom density for H" ] }, { @@ -1922,10 +1921,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:37 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:18:52 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:37 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:18:52 Iteration 1 of 100" ] }, { @@ -1933,11 +1932,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:37 Total Energy -550.081600252\r\n", - "T00 ERR ... 2024-10-17 0:50:37 DIIs error 0.200026975238\r\n", - "T00 ERR ... 2024-10-17 0:50:37 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:18:52 Total Energy -550.081600252\r\n", + "T00 ERR ... 2024-10-18 5:18:52 DIIs error 0.200026975238\r\n", + "T00 ERR ... 2024-10-18 5:18:52 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:37 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:18:52 Iteration 2 of 100" ] }, { @@ -1945,11 +1944,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:38 Total Energy -550.145805792\r\n", - "T00 ERR ... 2024-10-17 0:50:38 DIIs error 0.125909450063\r\n", - "T00 ERR ... 2024-10-17 0:50:38 Delta Etot -0.0642055404962\r\n", + "T00 ERR ... 2024-10-18 5:18:53 Total Energy -550.145805792\r\n", + "T00 ERR ... 2024-10-18 5:18:53 DIIs error 0.125909450063\r\n", + "T00 ERR ... 2024-10-18 5:18:53 Delta Etot -0.0642055404959\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:38 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:18:53 Iteration 3 of 100" ] }, { @@ -1957,11 +1956,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:38 Total Energy -550.17882103\r\n", - "T00 ERR ... 2024-10-17 0:50:38 DIIs error 0.0831559035579\r\n", - "T00 ERR ... 2024-10-17 0:50:38 Delta Etot -0.0330152381979\r\n", + "T00 ERR ... 2024-10-18 5:18:53 Total Energy -550.17882103\r\n", + "T00 ERR ... 2024-10-18 5:18:53 DIIs error 0.0831559035579\r\n", + "T00 ERR ... 2024-10-18 5:18:53 Delta Etot -0.0330152381988\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:38 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:18:53 Iteration 4 of 100" ] }, { @@ -1969,11 +1968,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:38 Total Energy -550.244109338\r\n", - "T00 ERR ... 2024-10-17 0:50:38 DIIs error 0.0176318536782\r\n", - "T00 ERR ... 2024-10-17 0:50:38 Delta Etot -0.0652883080869\r\n", + "T00 ERR ... 2024-10-18 5:18:53 Total Energy -550.244109338\r\n", + "T00 ERR ... 2024-10-18 5:18:53 DIIs error 0.0176318536782\r\n", + "T00 ERR ... 2024-10-18 5:18:53 Delta Etot -0.0652883080867\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:38 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:18:53 Iteration 5 of 100" ] }, { @@ -1981,11 +1980,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:38 Total Energy -550.244947894\r\n", - "T00 ERR ... 2024-10-17 0:50:38 DIIs error 0.014988914191\r\n", - "T00 ERR ... 2024-10-17 0:50:38 Delta Etot -0.00083855558546\r\n", + "T00 ERR ... 2024-10-18 5:18:53 Total Energy -550.244947894\r\n", + "T00 ERR ... 2024-10-18 5:18:53 DIIs error 0.014988914191\r\n", + "T00 ERR ... 2024-10-18 5:18:53 Delta Etot -0.000838555586029\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:38 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:18:53 Iteration 6 of 100" ] }, { @@ -1993,11 +1992,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:38 Total Energy -550.247082976\r\n", - "T00 ERR ... 2024-10-17 0:50:38 DIIs error 0.00309252747743\r\n", - "T00 ERR ... 2024-10-17 0:50:38 Delta Etot -0.00213508168372\r\n", + "T00 ERR ... 2024-10-18 5:18:53 Total Energy -550.247082976\r\n", + "T00 ERR ... 2024-10-18 5:18:53 DIIs error 0.00309252747718\r\n", + "T00 ERR ... 2024-10-18 5:18:53 Delta Etot -0.0021350816844\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:38 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:18:53 Iteration 7 of 100" ] }, { @@ -2005,11 +2004,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:38 Total Energy -550.246906584\r\n", - "T00 ERR ... 2024-10-17 0:50:38 DIIs error 0.00444659224066\r\n", - "T00 ERR ... 2024-10-17 0:50:38 Delta Etot 0.000176391449031\r\n", + "T00 ERR ... 2024-10-18 5:18:53 Total Energy -550.246906584\r\n", + "T00 ERR ... 2024-10-18 5:18:53 DIIs error 0.00444659224049\r\n", + "T00 ERR ... 2024-10-18 5:18:53 Delta Etot 0.000176391450509\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:38 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:18:53 Iteration 8 of 100" ] }, { @@ -2017,11 +2016,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:39 Total Energy -550.247215354\r\n", - "T00 ERR ... 2024-10-17 0:50:39 DIIs error 0.000901969582634\r\n", - "T00 ERR ... 2024-10-17 0:50:39 Delta Etot -0.000308769826916\r\n", + "T00 ERR ... 2024-10-18 5:18:54 Total Energy -550.247215354\r\n", + "T00 ERR ... 2024-10-18 5:18:54 DIIs error 0.000901969583105\r\n", + "T00 ERR ... 2024-10-18 5:18:54 Delta Etot -0.000308769827939\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:39 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:18:54 Iteration 9 of 100" ] }, { @@ -2029,11 +2028,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:39 Total Energy -550.247224135\r\n", - "T00 ERR ... 2024-10-17 0:50:39 DIIs error 1.66359411686e-05\r\n", - "T00 ERR ... 2024-10-17 0:50:39 Delta Etot -8.78082528288e-06\r\n", + "T00 ERR ... 2024-10-18 5:18:54 Total Energy -550.247224135\r\n", + "T00 ERR ... 2024-10-18 5:18:54 DIIs error 1.66359412049e-05\r\n", + "T00 ERR ... 2024-10-18 5:18:54 Delta Etot -8.78082494182e-06\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:39 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:18:54 Iteration 10 of 100" ] }, { @@ -2041,11 +2040,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:39 Total Energy -550.247224137\r\n", - "T00 ERR ... 2024-10-17 0:50:39 DIIs error 7.44816651955e-06\r\n", - "T00 ERR ... 2024-10-17 0:50:39 Delta Etot -2.13924522541e-09\r\n", + "T00 ERR ... 2024-10-18 5:18:54 Total Energy -550.247224137\r\n", + "T00 ERR ... 2024-10-18 5:18:54 DIIs error 7.44816654743e-06\r\n", + "T00 ERR ... 2024-10-18 5:18:54 Delta Etot -2.13844941754e-09\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:39 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:18:54 Iteration 11 of 100" ] }, { @@ -2053,11 +2052,21 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:39 Total Energy -550.247224137\r\n", - "T00 ERR ... 2024-10-17 0:50:39 DIIs error 4.09973588505e-06\r\n", - "T00 ERR ... 2024-10-17 0:50:39 Delta Etot -3.84602572012e-10\r\n", + "T00 ERR ... 2024-10-18 5:18:54 Total Energy -550.247224137\r\n", + "T00 ERR ... 2024-10-18 5:18:54 DIIs error 4.0997358913e-06\r\n", + "T00 ERR ... 2024-10-18 5:18:54 Delta Etot -3.86080500903e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:39 Iteration 12 of 100" + "T00 ERR ... 2024-10-18 5:18:54 Iteration 12 of 100" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:18:54 Total Energy -550.247224138\r\n", + "T00 ERR ... 2024-10-18 5:18:54 DIIs error 3.57983847241e-07\r\n", + "T00 ERR ... 2024-10-18 5:18:54 Delta Etot -1.75532477442e-10" ] }, { @@ -2065,11 +2074,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:39 Total Energy -550.247224138\r\n", - "T00 ERR ... 2024-10-17 0:50:39 DIIs error 3.57983846172e-07\r\n", - "T00 ERR ... 2024-10-17 0:50:39 Delta Etot -1.76896719495e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:39 Iteration 13 of 100" + "T00 ERR ... 2024-10-18 5:18:54 Iteration 13 of 100" ] }, { @@ -2077,11 +2083,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:39 Total Energy -550.247224138\r\n", - "T00 ERR ... 2024-10-17 0:50:39 DIIs error 3.53011640421e-07\r\n", - "T00 ERR ... 2024-10-17 0:50:39 Delta Etot -2.27373675443e-12\r\n", + "T00 ERR ... 2024-10-18 5:18:54 Total Energy -550.247224138\r\n", + "T00 ERR ... 2024-10-18 5:18:54 DIIs error 3.53011646599e-07\r\n", + "T00 ERR ... 2024-10-18 5:18:54 Delta Etot -3.06954461848e-12\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:39 Iteration 14 of 100" + "T00 ERR ... 2024-10-18 5:18:54 Iteration 14 of 100" ] }, { @@ -2089,13 +2095,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Total Energy -550.247224138\r\n", - "T00 ERR ... 2024-10-17 0:50:40 DIIs error 1.91539364652e-08\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Delta Etot -1.47792889038e-12\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Total Energy has converged to -1.47792889e-12[Ha] after 14 iterations. DIIS error is converged up to 1.91539365e-08\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Final Single Point Energy -550.247224138 Ha\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Final Local Exc contribution -36.7123112404 Ha\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Final Non Local Ex contribution -11.544596585 Ha\r\n", + "T00 ERR ... 2024-10-18 5:18:55 Total Energy -550.247224138\r\n", + "T00 ERR ... 2024-10-18 5:18:55 DIIs error 1.91539346159e-08\r\n", + "T00 ERR ... 2024-10-18 5:18:55 Delta Etot -1.13686837722e-13\r\n", + "T00 ERR ... 2024-10-18 5:18:55 Total Energy has converged to -1.13686838e-13[Ha] after 14 iterations. DIIS error is converged up to 1.91539346e-08\r\n", + "T00 ERR ... 2024-10-18 5:18:55 Final Single Point Energy -550.247224138 Ha\r\n", + "T00 ERR ... 2024-10-18 5:18:55 Final Local Exc contribution -36.7123112404 Ha\r\n", + "T00 ERR ... 2024-10-18 5:18:55 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", @@ -2155,17 +2161,17 @@ "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 ... 2024-10-17 0:50:40 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-10-18 5:18:55 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=-0.198030594211\r\n", "\t\t dy=0.0453257610922\r\n", - "\t\t dz=-0.0833289023722\r\n", + "\t\t dz=-0.0833289023723\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-10-17 0:50:40 DFT calculation took 5.108126951 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:50:40 RPA level range [0:56]\r\n", - "T00 ERR ... 2024-10-17 0:50:40 GW level range [0:56]\r\n", - "T00 ERR ... 2024-10-17 0:50:40 BSE level range occ[0:21] virt[22:56]\r\n", + "T00 ERR ... 2024-10-18 5:18:55 DFT calculation took 5.023671153 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:18:55 RPA level range [0:56]\r\n", + "T00 ERR ... 2024-10-18 5:18:55 GW level range [0:56]\r\n", + "T00 ERR ... 2024-10-18 5:18:55 BSE level range occ[0:21] virt[22:56]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-10-17 0:50:40 BSE Hamiltonian has size 1540x1540\r\n", + "T00 ERR ... 2024-10-18 5:18:55 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", @@ -2180,9 +2186,9 @@ "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 ... 2024-10-17 0:50:40 Using 4 threads\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-10-17 0:50:40 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-10-18 5:18:55 Using 4 threads\r\n", + "T00 ERR ... 2024-10-18 5:18:55 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:18:55 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", @@ -2192,12 +2198,12 @@ "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 ... 2024-10-17 0:50:40 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Filled DFT Basis of size 57\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Filled Auxbasis of size 310\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Calculating Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-10-18 5:18:55 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-10-18 5:18:55 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-10-18 5:18:55 Filled DFT Basis of size 57\r\n", + "T00 ERR ... 2024-10-18 5:18:55 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-10-18 5:18:55 Filled Auxbasis of size 310\r\n", + "T00 ERR ... 2024-10-18 5:18:55 Calculating Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -2205,7 +2211,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Calculated Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-10-18 5:18:55 Calculated Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -2213,7 +2219,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:18:55 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -2221,10 +2227,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-10-17 0:50:40 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-10-18 5:18:55 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-10-18 5:18:55 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-10-18 5:18:55 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-10-18 5:18:55 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -2232,8 +2238,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:41 Not converged PQP states are:0\r\n", - "T00 ERR ... 2024-10-17 0:50:41 Increase the grid search interval\r\n", + "T00 ERR ... 2024-10-18 5:18:56 Not converged PQP states are:0\r\n", + "T00 ERR ... 2024-10-18 5:18:56 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", @@ -2300,8 +2306,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:41 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-10-17 0:50:41 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:18:56 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-10-18 5:18:56 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", @@ -2360,8 +2366,8 @@ "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 ... 2024-10-17 0:50:41 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:50:41 GW calculation took 1.130467653 seconds." + "T00 ERR ... 2024-10-18 5:18:56 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:18:56 GW calculation took 1.125434048 seconds." ] }, { @@ -2369,12 +2375,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:41 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:50:41 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2024-10-17 0:50:41 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:50:41 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:50:41 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2024-10-17 0:50:41 iter\tSearch Space\tNorm" + "T00 ERR ... 2024-10-18 5:18:56 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:18:56 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2024-10-18 5:18:56 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:18:56 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:18:56 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2024-10-18 5:18:56 iter\tSearch Space\tNorm" ] }, { @@ -2382,7 +2388,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:41 0 200 \t 7.58e-02 \t 0.00% converged" + "T00 ERR ... 2024-10-18 5:18:56 0 200 \t 7.58e-02 \t 0.00% converged" ] }, { @@ -2390,7 +2396,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:42 1 310 \t 1.05e-02 \t 0.00% converged" + "T00 ERR ... 2024-10-18 5:18:57 1 310 \t 1.05e-02 \t 0.00% converged" ] }, { @@ -2398,7 +2404,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:43 2 420 \t 7.07e-04 \t 47.00% converged" + "T00 ERR ... 2024-10-18 5:18:58 2 420 \t 7.07e-04 \t 47.00% converged" ] }, { @@ -2406,12 +2412,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:44 3 479 \t 5.76e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:50:44 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:50:44-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:50:44- Davidson ran for 3.118638492secs.\r\n", - "T00 ERR ... 2024-10-17 0:50:44-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:50:44 Solved BSE for triplets " + "T00 ERR ... 2024-10-18 5:18:59 3 479 \t 5.76e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:18:59 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:18:59-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:18:59- Davidson ran for 3.057291056secs.\r\n", + "T00 ERR ... 2024-10-18 5:18:59-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:18:59 Solved BSE for triplets " ] }, { @@ -2426,10 +2432,10 @@ "T00 ERR ... T = 2 Omega = +4.694966966171 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 = +6.074096141469 eV lamdba = +204.15 nm = +14.0290 = -7.9549\r\n", + "T00 ERR ... T = 3 Omega = +6.074096141470 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 = +6.651175902909 eV lamdba = +186.43 nm = +14.1721 = -7.5209\r\n", + "T00 ERR ... T = 4 Omega = +6.651175902910 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", @@ -2441,25 +2447,25 @@ "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 = +8.360415744466 eV lamdba = +148.32 nm = +14.8864 = -6.5260\r\n", + "T00 ERR ... T = 8 Omega = +8.360415744465 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 = +8.808130418323 eV lamdba = +140.78 nm = +15.2710 = -6.4628\r\n", + "T00 ERR ... T = 10 Omega = +8.808130418322 eV lamdba = +140.78 nm = +15.2710 = -6.4628\r\n", "T00 ERR ... HOMO-0 -> LUMO+4 : 59.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 11 Omega = +8.861820701811 eV lamdba = +139.93 nm = +15.7347 = -6.8729\r\n", "T00 ERR ... HOMO-1 -> LUMO+4 : 81.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 12 Omega = +8.931777080493 eV lamdba = +138.83 nm = +16.9653 = -8.0335\r\n", + "T00 ERR ... T = 12 Omega = +8.931777080494 eV lamdba = +138.83 nm = +16.9653 = -8.0335\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 96.6%\r\n", "T00 ERR ... \r\n", "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", @@ -2471,47 +2477,47 @@ "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 = +10.372249697088 eV lamdba = +119.55 nm = +16.6600 = -6.2877\r\n", + "T00 ERR ... T = 18 Omega = +10.372249697089 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 = +10.842252110402 eV lamdba = +114.37 nm = +17.5322 = -6.6899\r\n", + "T00 ERR ... T = 20 Omega = +10.842252110403 eV lamdba = +114.37 nm = +17.5322 = -6.6899\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 21 Omega = +10.842871536275 eV lamdba = +114.36 nm = +16.8598 = -6.0169\r\n", "T00 ERR ... HOMO-0 -> LUMO+6 : 77.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 22 Omega = +10.871821171512 eV lamdba = +114.06 nm = +18.8968 = -8.0250\r\n", + "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 = +10.941563572002 eV lamdba = +113.33 nm = +17.8090 = -6.8674\r\n", + "T00 ERR ... T = 23 Omega = +10.941563572003 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 = +10.955429010708 eV lamdba = +113.19 nm = +17.2538 = -6.2984\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 25 Omega = +11.145405777978 eV lamdba = +111.26 nm = +18.4633 = -7.3179\r\n", + "T00 ERR ... T = 25 Omega = +11.145405777979 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 ... 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 ... T = 27 Omega = +11.453990337267 eV lamdba = +108.26 nm = +17.1892 = -5.7352\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 28 Omega = +11.466213322395 eV lamdba = +108.14 nm = +18.8876 = -7.4213\r\n", + "T00 ERR ... T = 28 Omega = +11.466213322394 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", "T00 ERR ... \r\n", "T00 ERR ... T = 30 Omega = +11.691983352295 eV lamdba = +106.06 nm = +18.9088 = -7.2168\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 31 Omega = +11.775134576848 eV lamdba = +105.31 nm = +17.3378 = -5.5627\r\n", + "T00 ERR ... T = 31 Omega = +11.775134576849 eV lamdba = +105.31 nm = +17.3378 = -5.5627\r\n", "T00 ERR ... HOMO-1 -> LUMO+7 : 82.6%\r\n", "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 = +12.071742757958 eV lamdba = +102.72 nm = +20.1423 = -8.0706\r\n", + "T00 ERR ... T = 33 Omega = +12.071742757957 eV lamdba = +102.72 nm = +20.1423 = -8.0706\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 34 Omega = +12.197608808938 eV lamdba = +101.66 nm = +19.0738 = -6.8762\r\n", + "T00 ERR ... T = 34 Omega = +12.197608808939 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", @@ -2524,10 +2530,10 @@ "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 = +13.039484787731 eV lamdba = +95.10 nm = +19.6598 = -6.6203\r\n", + "T00 ERR ... T = 39 Omega = +13.039484787730 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 ... T = 40 Omega = +13.102947112629 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 = +13.193096834035 eV lamdba = +93.99 nm = +20.5828 = -7.3897\r\n", @@ -2545,7 +2551,7 @@ "T00 ERR ... T = 45 Omega = +13.746273585827 eV lamdba = +90.21 nm = +20.6014 = -6.8551\r\n", "T00 ERR ... HOMO-3 -> LUMO+4 : 57.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 46 Omega = +14.031498383431 eV lamdba = +88.37 nm = +20.7774 = -6.7459\r\n", + "T00 ERR ... T = 46 Omega = +14.031498383430 eV lamdba = +88.37 nm = +20.7774 = -6.7459\r\n", "T00 ERR ... HOMO-8 -> LUMO+0 : 88.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 47 Omega = +14.073826273695 eV lamdba = +88.11 nm = +20.4159 = -6.3421\r\n", @@ -2558,7 +2564,7 @@ "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", @@ -2567,36 +2573,36 @@ "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 = +14.977989879891 eV lamdba = +82.79 nm = +21.3991 = -6.4211\r\n", + "T00 ERR ... T = 55 Omega = +14.977989879892 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 = +15.033548768185 eV lamdba = +82.48 nm = +21.7466 = -6.7131\r\n", + "T00 ERR ... T = 56 Omega = +15.033548768186 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", "T00 ERR ... \r\n", - "T00 ERR ... T = 58 Omega = +15.285725753536 eV lamdba = +81.12 nm = +21.4282 = -6.1425\r\n", + "T00 ERR ... T = 58 Omega = +15.285725753537 eV lamdba = +81.12 nm = +21.4282 = -6.1425\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 62.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 59 Omega = +15.501427404867 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 = +15.528998248808 eV lamdba = +79.85 nm = +21.1314 = -5.6024\r\n", + "T00 ERR ... T = 60 Omega = +15.528998248809 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", "T00 ERR ... HOMO-5 -> LUMO+7 : 62.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 62 Omega = +15.742997432177 eV lamdba = +78.77 nm = +21.7923 = -6.0493\r\n", + "T00 ERR ... T = 62 Omega = +15.742997432178 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 ... T = 64 Omega = +15.895014330042 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 = +15.969211519634 eV lamdba = +77.65 nm = +22.6676 = -6.6984\r\n", + "T00 ERR ... T = 65 Omega = +15.969211519635 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 = +16.213130126459 eV lamdba = +76.48 nm = +22.9353 = -6.7222\r\n", @@ -2608,7 +2614,7 @@ "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 = +16.587978914074 eV lamdba = +74.75 nm = +22.1840 = -5.5961\r\n", + "T00 ERR ... T = 69 Omega = +16.587978914075 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 = +16.608064052575 eV lamdba = +74.66 nm = +24.1053 = -7.4973\r\n", @@ -2620,13 +2626,13 @@ "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 = +17.081968649525 eV lamdba = +72.59 nm = +23.6659 = -6.5839\r\n", + "T00 ERR ... T = 73 Omega = +17.081968649526 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 = +17.140387510645 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 = +17.248940274870 eV lamdba = +71.89 nm = +22.7316 = -5.4827\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", @@ -2641,22 +2647,22 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 80 Omega = +18.038841468613 eV lamdba = +68.74 nm = +24.3755 = -6.3366\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 81 Omega = +18.110269417835 eV lamdba = +68.47 nm = +24.3473 = -6.2370\r\n", + "T00 ERR ... T = 81 Omega = +18.110269417836 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 = +18.191148135731 eV lamdba = +68.17 nm = +25.1044 = -6.9133\r\n", + "T00 ERR ... T = 82 Omega = +18.191148135732 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 = +18.198838472260 eV lamdba = +68.14 nm = +24.4910 = -6.2922\r\n", + "T00 ERR ... T = 83 Omega = +18.198838472261 eV lamdba = +68.14 nm = +24.4910 = -6.2922\r\n", "T00 ERR ... HOMO-2 -> LUMO+9 : 75.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 84 Omega = +18.201043123709 eV lamdba = +68.13 nm = +24.4013 = -6.2002\r\n", + "T00 ERR ... T = 84 Omega = +18.201043123708 eV lamdba = +68.13 nm = +24.4013 = -6.2002\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 85 Omega = +18.406707434041 eV lamdba = +67.37 nm = +25.1709 = -6.7642\r\n", + "T00 ERR ... T = 85 Omega = +18.406707434042 eV lamdba = +67.37 nm = +25.1709 = -6.7642\r\n", "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 = +18.562555148604 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", @@ -2665,17 +2671,17 @@ "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 = +19.006409130892 eV lamdba = +65.24 nm = +25.1025 = -6.0961\r\n", + "T00 ERR ... T = 91 Omega = +19.006409130893 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 = +19.214954330977 eV lamdba = +64.53 nm = +25.8376 = -6.6226\r\n", + "T00 ERR ... T = 93 Omega = +19.214954330979 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 = +19.358225650151 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 ... T = 95 Omega = +19.516935149283 eV lamdba = +63.53 nm = +26.2338 = -6.7169\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 96 Omega = +19.559910452613 eV lamdba = +63.39 nm = +26.2950 = -6.7351\r\n", "T00 ERR ... \r\n", @@ -2690,12 +2696,12 @@ "T00 ERR ... T = 100 Omega = +20.010629463153 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 ... 2024-10-17 0:50:44 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:50:44 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2024-10-17 0:50:44 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:50:44 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:50:44 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2024-10-17 0:50:44 iter\tSearch Space\tNorm" + "T00 ERR ... 2024-10-18 5:18:59 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:18:59 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2024-10-18 5:18:59 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:18:59 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:18:59 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2024-10-18 5:18:59 iter\tSearch Space\tNorm" ] }, { @@ -2703,7 +2709,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:44 0 200 \t 2.30e-01 \t 0.00% converged" + "T00 ERR ... 2024-10-18 5:18:59 0 200 \t 2.30e-01 \t 0.00% converged" ] }, { @@ -2711,7 +2717,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:45 1 310 \t 1.39e-02 \t 0.00% converged" + "T00 ERR ... 2024-10-18 5:19:0 1 310 \t 1.39e-02 \t 0.00% converged" ] }, { @@ -2719,7 +2725,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:46 2 420 \t 8.64e-04 \t 48.00% converged" + "T00 ERR ... 2024-10-18 5:19:1 2 420 \t 8.64e-04 \t 48.00% converged" ] }, { @@ -2727,12 +2733,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:47 3 478 \t 6.21e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:50:47 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:50:47-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:50:47- Davidson ran for 3.400048564secs.\r\n", - "T00 ERR ... 2024-10-17 0:50:47-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:50:47 Solved BSE for singlets " + "T00 ERR ... 2024-10-18 5:19:2 3 478 \t 6.21e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:19:2 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:19:2-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:19:2- Davidson ran for 3.373446892secs.\r\n", + "T00 ERR ... 2024-10-18 5:19:2-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:19:2 Solved BSE for singlets " ] }, { @@ -2745,31 +2751,31 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.7024 dy = -0.1605 dz = +0.2943 |d|^2 = +0.6057 f = +0.0929\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 85.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 2 Omega = +6.449245086199 eV lamdba = +192.27 nm = +12.6394 = +1.1567 = -7.3469\r\n", + "T00 ERR ... S = 2 Omega = +6.449245086198 eV lamdba = +192.27 nm = +12.6394 = +1.1567 = -7.3469\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0030 dy = -0.7102 dz = -0.3802 |d|^2 = +0.6490 f = +0.1025\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 95.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +7.590770427165 eV lamdba = +163.36 nm = +13.7769 = +0.3285 = -6.5146\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0036 dy = -0.0062 dz = +0.0118 |d|^2 = +0.0002 f = +0.0000\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0036 dy = +0.0062 dz = -0.0118 |d|^2 = +0.0002 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 96.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +7.681559754153 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 = +8.358955903603 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 ... 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 = +8.565727381820 eV lamdba = +144.76 nm = +14.5648 = +0.8880 = -6.8871\r\n", + "T00 ERR ... S = 7 Omega = +8.565727381821 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 = +8.847610149339 eV lamdba = +140.15 nm = +14.6677 = +0.2891 = -6.1092\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", @@ -2777,16 +2783,16 @@ "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 = +9.305117626674 eV lamdba = +133.26 nm = +14.8998 = +0.1243 = -5.7190\r\n", + "T00 ERR ... S = 10 Omega = +9.305117626673 eV lamdba = +133.26 nm = +14.8998 = +0.1243 = -5.7190\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0445 dy = -0.0442 dz = +0.0824 |d|^2 = +0.0107 f = +0.0024\r\n", "T00 ERR ... HOMO-1 -> LUMO+3 : 95.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 11 Omega = +9.598787335890 eV lamdba = +129.18 nm = +16.1572 = +0.2711 = -6.8295\r\n", + "T00 ERR ... S = 11 Omega = +9.598787335889 eV lamdba = +129.18 nm = +16.1572 = +0.2711 = -6.8295\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0379 dy = +0.0409 dz = -0.0767 |d|^2 = +0.0090 f = +0.0021\r\n", "T00 ERR ... HOMO-3 -> LUMO+0 : 91.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 12 Omega = +9.705710728654 eV lamdba = +127.76 nm = +16.2787 = +0.3844 = -6.9574\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0001 dy = -0.0077 dz = +0.0153 |d|^2 = +0.0003 f = +0.0001\r\n", + "T00 ERR ... S = 12 Omega = +9.705710728655 eV lamdba = +127.76 nm = +16.2787 = +0.3844 = -6.9574\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0001 dy = +0.0077 dz = -0.0153 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... HOMO-4 -> LUMO+0 : 84.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 13 Omega = +9.706714569636 eV lamdba = +127.75 nm = +15.7705 = +0.5410 = -6.6048\r\n", @@ -2794,35 +2800,35 @@ "T00 ERR ... HOMO-1 -> LUMO+4 : 88.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 14 Omega = +10.142853691691 eV lamdba = +122.25 nm = +16.4341 = +1.1594 = -7.4507\r\n", - "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 ... 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 ... 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 = +10.380202448276 eV lamdba = +119.46 nm = +16.0851 = +0.3185 = -6.0234\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 ... HOMO-0 -> LUMO+5 : 91.4%\r\n", "T00 ERR ... \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 ... 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 ... HOMO-1 -> LUMO+5 : 96.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 19 Omega = +11.006265568912 eV lamdba = +112.66 nm = +17.2087 = +1.1841 = -7.3866\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 ... 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 ... S = 20 Omega = +11.155437435172 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 = +11.354888643566 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 ... 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", @@ -2830,22 +2836,22 @@ "T00 ERR ... HOMO-0 -> LUMO+7 : 75.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 23 Omega = +11.638173234494 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 ... 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 = +11.734880568886 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 ... S = 25 Omega = +11.734880568887 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 ... S = 26 Omega = +11.995510740548 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 ... HOMO-1 -> LUMO+7 : 86.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 27 Omega = +12.032056653075 eV lamdba = +103.06 nm = +18.3251 = +0.8029 = -7.0959\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", @@ -2860,49 +2866,49 @@ "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 = +12.529724263559 eV lamdba = +98.96 nm = +19.0212 = +0.2823 = -6.7738\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 ... HOMO-6 -> LUMO+2 : 83.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 32 Omega = +13.031157884287 eV lamdba = +95.16 nm = +19.0116 = +0.5672 = -6.5476\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 ... \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 ... 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 ... HOMO-5 -> LUMO+4 : 52.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 36 Omega = +13.490151810183 eV lamdba = +91.92 nm = +19.6582 = +0.3693 = -6.5374\r\n", + "T00 ERR ... S = 36 Omega = +13.490151810182 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", "T00 ERR ... S = 37 Omega = +13.528015334160 eV lamdba = +91.66 nm = +19.2255 = +0.4881 = -6.1857\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0010 dy = -0.1556 dz = -0.0833 |d|^2 = +0.0312 f = +0.0103\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0010 dy = +0.1556 dz = +0.0833 |d|^2 = +0.0312 f = +0.0103\r\n", "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 ... S = 38 Omega = +13.587222121225 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 ... 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", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1061 dy = -0.0964 dz = +0.1916 |d|^2 = +0.0573 f = +0.0192\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1061 dy = +0.0964 dz = -0.1916 |d|^2 = +0.0573 f = +0.0192\r\n", "T00 ERR ... HOMO-7 -> LUMO+0 : 76.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 40 Omega = +13.814789502946 eV lamdba = +89.76 nm = +19.2527 = +0.3399 = -5.7778\r\n", "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 ... S = 41 Omega = +13.838303499685 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 ... 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 ... S = 42 Omega = +14.107197557260 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 ... HOMO-3 -> LUMO+4 : 88.7%\r\n", "T00 ERR ... \r\n", @@ -2910,16 +2916,16 @@ "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", - "T00 ERR ... S = 44 Omega = +14.400741691282 eV lamdba = +86.11 nm = +20.3325 = +0.9191 = -6.8508\r\n", + "T00 ERR ... S = 44 Omega = +14.400741691281 eV lamdba = +86.11 nm = +20.3325 = +0.9191 = -6.8508\r\n", "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 = +14.597323063058 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 ... 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 ... 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", @@ -2927,51 +2933,51 @@ "T00 ERR ... HOMO-6 -> LUMO+4 : 64.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 48 Omega = +14.775361319291 eV lamdba = +83.92 nm = +20.1449 = +0.3160 = -5.6856\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5553 dy = +0.1314 dz = -0.2306 |d|^2 = +0.3788 f = +0.1371\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5553 dy = -0.1314 dz = +0.2306 |d|^2 = +0.3788 f = +0.1371\r\n", "T00 ERR ... HOMO-2 -> LUMO+7 : 88.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 49 Omega = +14.806593903102 eV lamdba = +83.75 nm = +20.3404 = +0.1638 = -5.6977\r\n", - "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 ... 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 ... 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 ... 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 ... 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 ... 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 ... 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", - "T00 ERR ... S = 53 Omega = +15.353381070589 eV lamdba = +80.76 nm = +21.3474 = +0.4780 = -6.4720\r\n", - "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 ... S = 53 Omega = +15.353381070591 eV lamdba = +80.76 nm = +21.3474 = +0.4780 = -6.4720\r\n", + "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 = +15.389211815203 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 ... S = 54 Omega = +15.389211815204 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 = +15.635680589536 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 ... S = 56 Omega = +15.635680589537 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 = +15.767401978125 eV lamdba = +78.64 nm = +21.5448 = +0.4577 = -6.2352\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 ... 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 ... 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 = +15.979461296500 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", @@ -2982,16 +2988,16 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0010 dy = +0.0826 dz = +0.0465 |d|^2 = +0.0090 f = +0.0036\r\n", "T00 ERR ... HOMO-7 -> LUMO+1 : 77.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 62 Omega = +16.245587424442 eV lamdba = +76.33 nm = +21.7580 = +0.5016 = -6.0140\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1817 dy = +0.0432 dz = -0.0771 |d|^2 = +0.0408 f = +0.0163\r\n", + "T00 ERR ... S = 62 Omega = +16.245587424441 eV lamdba = +76.33 nm = +21.7580 = +0.5016 = -6.0140\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1817 dy = -0.0432 dz = +0.0771 |d|^2 = +0.0408 f = +0.0163\r\n", "T00 ERR ... HOMO-6 -> LUMO+5 : 66.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 63 Omega = +16.278081451859 eV lamdba = +76.18 nm = +22.0075 = +0.5924 = -6.3218\r\n", "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 = +16.682082184780 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 ... 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 ... 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", @@ -2999,18 +3005,18 @@ "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 = +17.284934242964 eV lamdba = +71.74 nm = +23.2221 = +0.9927 = -6.9299\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 ... HOMO-9 -> LUMO+2 : 72.3%\r\n", "T00 ERR ... \r\n", @@ -3018,36 +3024,36 @@ "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", - "T00 ERR ... S = 71 Omega = +17.450796710150 eV lamdba = +71.06 nm = +22.8597 = +0.2423 = -5.6512\r\n", - "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 ... S = 71 Omega = +17.450796710149 eV lamdba = +71.06 nm = +22.8597 = +0.2423 = -5.6512\r\n", + "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 = +17.506559564603 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 ... 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 ... 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 ... 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 ... S = 74 Omega = +17.832222921437 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 ... 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 ... 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 ... 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 = +18.283982068773 eV lamdba = +67.82 nm = +24.4067 = +0.2314 = -6.3541\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 ... HOMO-0 -> LUMO+11 : 73.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 79 Omega = +18.470647917509 eV lamdba = +67.13 nm = +24.1644 = +0.7621 = -6.4558\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 ... HOMO-8 -> LUMO+3 : 66.3%\r\n", "T00 ERR ... \r\n", @@ -3055,11 +3061,11 @@ "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 = +18.554177290448 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 = +18.554177290450 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 ... HOMO-1 -> LUMO+11 : 95.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 82 Omega = +18.557197978772 eV lamdba = +66.82 nm = +24.3735 = +0.2901 = -6.1064\r\n", + "T00 ERR ... S = 82 Omega = +18.557197978773 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", @@ -3067,30 +3073,30 @@ "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 = +19.036341604844 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 ... S = 85 Omega = +19.036341604843 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", "T00 ERR ... S = 86 Omega = +19.337643363604 eV lamdba = +64.12 nm = +25.6226 = +0.7317 = -7.0166\r\n", "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 = +19.375432848467 eV lamdba = +64.00 nm = +24.9603 = +0.5194 = -6.1043\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 ... \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 ... S = 89 Omega = +19.429249581684 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 = +19.600799803954 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 ... S = 90 Omega = +19.600799803956 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", @@ -3098,51 +3104,44 @@ "T00 ERR ... HOMO-7 -> LUMO+7 : 53.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 92 Omega = +19.948589094460 eV lamdba = +62.16 nm = +25.8196 = +0.3256 = -6.1965\r\n", - "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 ... 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 = +19.983406443168 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 ... 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 = +20.083646573412 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 ... S = 95 Omega = +20.083646573413 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 ... 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 ... S = 96 Omega = +20.202989692085 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 ... \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 ... 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 = +20.509800195899 eV lamdba = +60.46 nm = +26.0093 = +0.6194 = -6.1189\r\n", + "T00 ERR ... S = 98 Omega = +20.509800195900 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 ... 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 ... 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 ... 2024-10-17 0:50:48 BSE calculation took 6.805843493 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:50:48 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-10-18 5:19:2 BSE calculation took 6.710512826 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:19:2 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 ... 2024-10-17 0:50:48 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:50:48 Writing checkpoint to checkpoint_iter_1.hdf5" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "T00 ERR ... 2024-10-18 5:19:2 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:19:2 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Next State is: s1\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -3160,14 +3159,14 @@ "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 ... 2024-10-17 0:50:48 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n", - "T00 ERR ... 2024-10-17 0:50:48 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-10-17 0:50:48 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-10-17 0:50:48 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:50:48 Evaluating interaction between qmregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:19:3 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n", + "T00 ERR ... 2024-10-18 5:19:3 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-10-18 5:19:3 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-10-18 5:19:3 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:19:3 Evaluating interaction between qmregion 0 and staticregion 1\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:50:48 Using 4 threads\r\n", - "T00 ERR ... 2024-10-17 0:50:48 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:19:3 Using 4 threads\r\n", + "T00 ERR ... 2024-10-18 5:19:3 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", @@ -3177,13 +3176,20 @@ "T00 ERR ... H +6.4443 +5.6423 +6.3555\r\n", "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 ... 2024-10-17 0:50:48 Loaded DFT Basis Set 3-21G with 57 functions\r\n", - "T00 ERR ... 2024-10-17 0:50:48 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", - "T00 ERR ... 2024-10-17 0:50:48 Total number of electrons: 44\r\n", - "T00 ERR ... 2024-10-17 0:50:48 Smallest value of AOOverlap matrix is 0.00446806469875\r\n", - "T00 ERR ... 2024-10-17 0:50:48 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:50:48 Convergence Options:\r\n", + "T00 ERR ... H +6.4528 +7.9674 +7.5999" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:19:3 Loaded DFT Basis Set 3-21G with 57 functions\r\n", + "T00 ERR ... 2024-10-18 5:19:3 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", + "T00 ERR ... 2024-10-18 5:19:3 Total number of electrons: 44\r\n", + "T00 ERR ... 2024-10-18 5:19:3 Smallest value of AOOverlap matrix is 0.00446806469875\r\n", + "T00 ERR ... 2024-10-18 5:19:3 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:19:3 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", @@ -3200,17 +3206,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:48 Setup invariant parts of Electron Repulsion integrals " - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:50:48 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:50:48 Nuclear Repulsion Energy is 206.268375\r\n", - "T00 ERR ... 2024-10-17 0:50:48 2952 External sites\r\n", + "T00 ERR ... 2024-10-18 5:19:3 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:19:3 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:19:3 Nuclear Repulsion Energy is 206.268375\r\n", + "T00 ERR ... 2024-10-18 5:19:3 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", @@ -3270,7 +3269,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:49 Filled DFT external multipole potential matrix" + "T00 ERR ... 2024-10-18 5:19:4 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:19:4 Nuclei-external site interaction energy 0.0020705494\r\n", + "T00 ERR ... 2024-10-18 5:19:4 Using hybrid functional with alpha=0.25" ] }, { @@ -3278,8 +3279,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:49 Nuclei-external site interaction energy 0.0020705494\r\n", - "T00 ERR ... 2024-10-17 0:50:49 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-10-18 5:19:4 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-10-18 5:19:4 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:19:4 Calculating atom density for C" ] }, { @@ -3287,9 +3289,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-10-17 0:50:49 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:50:49 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:19:5 Calculating atom density for S" ] }, { @@ -3297,7 +3297,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:50 Calculating atom density for S" + "T00 ERR ... 2024-10-18 5:19:6 Calculating atom density for H" ] }, { @@ -3305,18 +3305,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:51 Calculating atom density for H" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:50:51 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:19:6 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:51 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:19:6 Iteration 1 of 100" ] }, { @@ -3324,11 +3316,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:52 Total Energy -550.085568308\r\n", - "T00 ERR ... 2024-10-17 0:50:52 DIIs error 0.199813686901\r\n", - "T00 ERR ... 2024-10-17 0:50:52 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:19:6 Total Energy -550.085568308\r\n", + "T00 ERR ... 2024-10-18 5:19:6 DIIs error 0.199813686901\r\n", + "T00 ERR ... 2024-10-18 5:19:6 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:52 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:19:6 Iteration 2 of 100" ] }, { @@ -3336,11 +3328,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:52 Total Energy -550.149966224\r\n", - "T00 ERR ... 2024-10-17 0:50:52 DIIs error 0.1259487816\r\n", - "T00 ERR ... 2024-10-17 0:50:52 Delta Etot -0.0643979164349\r\n", + "T00 ERR ... 2024-10-18 5:19:7 Total Energy -550.149966224\r\n", + "T00 ERR ... 2024-10-18 5:19:7 DIIs error 0.1259487816\r\n", + "T00 ERR ... 2024-10-18 5:19:7 Delta Etot -0.0643979164361\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:52 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:19:7 Iteration 3 of 100" ] }, { @@ -3348,11 +3340,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:52 Total Energy -550.183102233\r\n", - "T00 ERR ... 2024-10-17 0:50:52 DIIs error 0.0830856173014\r\n", - "T00 ERR ... 2024-10-17 0:50:52 Delta Etot -0.0331360088492\r\n", + "T00 ERR ... 2024-10-18 5:19:7 Total Energy -550.183102233\r\n", + "T00 ERR ... 2024-10-18 5:19:7 DIIs error 0.0830856173014\r\n", + "T00 ERR ... 2024-10-18 5:19:7 Delta Etot -0.0331360088485\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:52 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:19:7 Iteration 4 of 100" ] }, { @@ -3360,11 +3352,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:52 Total Energy -550.248482102\r\n", - "T00 ERR ... 2024-10-17 0:50:52 DIIs error 0.0178593731331\r\n", - "T00 ERR ... 2024-10-17 0:50:52 Delta Etot -0.06537986948\r\n", + "T00 ERR ... 2024-10-18 5:19:7 Total Energy -550.248482102\r\n", + "T00 ERR ... 2024-10-18 5:19:7 DIIs error 0.0178593731331\r\n", + "T00 ERR ... 2024-10-18 5:19:7 Delta Etot -0.0653798694796\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:52 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:19:7 Iteration 5 of 100" ] }, { @@ -3372,11 +3364,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:52 Total Energy -550.249359132\r\n", - "T00 ERR ... 2024-10-17 0:50:52 DIIs error 0.0151290032434\r\n", - "T00 ERR ... 2024-10-17 0:50:52 Delta Etot -0.00087703021768\r\n", + "T00 ERR ... 2024-10-18 5:19:7 Total Energy -550.249359132\r\n", + "T00 ERR ... 2024-10-18 5:19:7 DIIs error 0.0151290032434\r\n", + "T00 ERR ... 2024-10-18 5:19:7 Delta Etot -0.000877030217566\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:52 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:19:7 Iteration 6 of 100" ] }, { @@ -3384,11 +3376,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:52 Total Energy -550.251505345\r\n", - "T00 ERR ... 2024-10-17 0:50:52 DIIs error 0.00316902860101\r\n", - "T00 ERR ... 2024-10-17 0:50:52 Delta Etot -0.00214621286489\r\n", + "T00 ERR ... 2024-10-18 5:19:7 Total Energy -550.251505345\r\n", + "T00 ERR ... 2024-10-18 5:19:7 DIIs error 0.00316902860067\r\n", + "T00 ERR ... 2024-10-18 5:19:7 Delta Etot -0.00214621286568\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:52 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:19:7 Iteration 7 of 100" ] }, { @@ -3396,11 +3388,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:53 Total Energy -550.251335563\r\n", - "T00 ERR ... 2024-10-17 0:50:53 DIIs error 0.0043959852444\r\n", - "T00 ERR ... 2024-10-17 0:50:53 Delta Etot 0.000169782596799\r\n", + "T00 ERR ... 2024-10-18 5:19:7 Total Energy -550.251335563\r\n", + "T00 ERR ... 2024-10-18 5:19:7 DIIs error 0.00439598524419\r\n", + "T00 ERR ... 2024-10-18 5:19:7 Delta Etot 0.000169782599414\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:53 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:19:7 Iteration 8 of 100" ] }, { @@ -3408,11 +3400,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:53 Total Energy -550.251637988\r\n", - "T00 ERR ... 2024-10-17 0:50:53 DIIs error 0.000892710691432\r\n", - "T00 ERR ... 2024-10-17 0:50:53 Delta Etot -0.000302425521795\r\n", + "T00 ERR ... 2024-10-18 5:19:8 Total Energy -550.251637988\r\n", + "T00 ERR ... 2024-10-18 5:19:8 DIIs error 0.000892710691424\r\n", + "T00 ERR ... 2024-10-18 5:19:8 Delta Etot -0.000302425525888\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:53 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:19:8 Iteration 9 of 100" ] }, { @@ -3420,11 +3412,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:53 Total Energy -550.251646292\r\n", - "T00 ERR ... 2024-10-17 0:50:53 DIIs error 1.5906006967e-05\r\n", - "T00 ERR ... 2024-10-17 0:50:53 Delta Etot -8.30335102364e-06\r\n", + "T00 ERR ... 2024-10-18 5:19:8 Total Energy -550.251646292\r\n", + "T00 ERR ... 2024-10-18 5:19:8 DIIs error 1.59060069616e-05\r\n", + "T00 ERR ... 2024-10-18 5:19:8 Delta Etot -8.30334852253e-06\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:53 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:19:8 Iteration 10 of 100" ] }, { @@ -3432,11 +3424,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:53 Total Energy -550.251646294\r\n", - "T00 ERR ... 2024-10-17 0:50:53 DIIs error 9.32906564787e-06\r\n", - "T00 ERR ... 2024-10-17 0:50:53 Delta Etot -2.04795469472e-09\r\n", + "T00 ERR ... 2024-10-18 5:19:8 Total Energy -550.251646294\r\n", + "T00 ERR ... 2024-10-18 5:19:8 DIIs error 9.32906563878e-06\r\n", + "T00 ERR ... 2024-10-18 5:19:8 Delta Etot -2.04909156309e-09\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:53 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:19:8 Iteration 11 of 100" ] }, { @@ -3444,11 +3436,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:53 Total Energy -550.251646294\r\n", - "T00 ERR ... 2024-10-17 0:50:53 DIIs error 3.19171037669e-06\r\n", - "T00 ERR ... 2024-10-17 0:50:53 Delta Etot -7.30096871848e-10\r\n", + "T00 ERR ... 2024-10-18 5:19:8 Total Energy -550.251646294\r\n", + "T00 ERR ... 2024-10-18 5:19:8 DIIs error 3.19171037752e-06\r\n", + "T00 ERR ... 2024-10-18 5:19:8 Delta Etot -7.30096871848e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:53 Iteration 12 of 100" + "T00 ERR ... 2024-10-18 5:19:8 Iteration 12 of 100" ] }, { @@ -3456,11 +3448,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:53 Total Energy -550.251646295\r\n", - "T00 ERR ... 2024-10-17 0:50:53 DIIs error 3.41304243794e-07\r\n", - "T00 ERR ... 2024-10-17 0:50:53 Delta Etot -1.23350218928e-10\r\n", + "T00 ERR ... 2024-10-18 5:19:8 Total Energy -550.251646295\r\n", + "T00 ERR ... 2024-10-18 5:19:8 DIIs error 3.41304243483e-07\r\n", + "T00 ERR ... 2024-10-18 5:19:8 Delta Etot -1.21985976875e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:53 Iteration 13 of 100" + "T00 ERR ... 2024-10-18 5:19:8 Iteration 13 of 100" ] }, { @@ -3468,11 +3460,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Total Energy -550.251646295\r\n", - "T00 ERR ... 2024-10-17 0:50:54 DIIs error 2.12495313896e-07\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Delta Etot -3.75166564481e-12\r\n", + "T00 ERR ... 2024-10-18 5:19:8 Total Energy -550.251646295\r\n", + "T00 ERR ... 2024-10-18 5:19:8 DIIs error 2.12495312002e-07\r\n", + "T00 ERR ... 2024-10-18 5:19:8 Delta Etot -3.75166564481e-12\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:54 Iteration 14 of 100" + "T00 ERR ... 2024-10-18 5:19:8 Iteration 14 of 100" ] }, { @@ -3480,13 +3472,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Total Energy -550.251646295\r\n", - "T00 ERR ... 2024-10-17 0:50:54 DIIs error 2.27911820294e-08\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Delta Etot -6.8212102633e-13\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Total Energy has converged to -6.82121026e-13[Ha] after 14 iterations. DIIS error is converged up to 2.2791182e-08\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Final Single Point Energy -550.251646295 Ha\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Final Local Exc contribution -36.714180508 Ha\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Final Non Local Ex contribution -11.5452624665 Ha\r\n", + "T00 ERR ... 2024-10-18 5:19:9 Total Energy -550.251646295\r\n", + "T00 ERR ... 2024-10-18 5:19:9 DIIs error 2.27911865437e-08\r\n", + "T00 ERR ... 2024-10-18 5:19:9 Delta Etot -5.68434188608e-13\r\n", + "T00 ERR ... 2024-10-18 5:19:9 Total Energy has converged to -5.68434189e-13[Ha] after 14 iterations. DIIS error is converged up to 2.27911865e-08\r\n", + "T00 ERR ... 2024-10-18 5:19:9 Final Single Point Energy -550.251646295 Ha\r\n", + "T00 ERR ... 2024-10-18 5:19:9 Final Local Exc contribution -36.714180508 Ha\r\n", + "T00 ERR ... 2024-10-18 5:19:9 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", @@ -3546,17 +3538,17 @@ "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 ... 2024-10-17 0:50:54 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-10-18 5:19:9 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=-0.244286847414\r\n", "\t\t dy=0.0461309778123\r\n", "\t\t dz=-0.127185037772\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-10-17 0:50:54 DFT calculation took 6.09800473 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:50:54 RPA level range [0:56]\r\n", - "T00 ERR ... 2024-10-17 0:50:54 GW level range [0:56]\r\n", - "T00 ERR ... 2024-10-17 0:50:54 BSE level range occ[0:21] virt[22:56]\r\n", + "T00 ERR ... 2024-10-18 5:19:9 DFT calculation took 6.063196513 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:19:9 RPA level range [0:56]\r\n", + "T00 ERR ... 2024-10-18 5:19:9 GW level range [0:56]\r\n", + "T00 ERR ... 2024-10-18 5:19:9 BSE level range occ[0:21] virt[22:56]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-10-17 0:50:54 BSE Hamiltonian has size 1540x1540\r\n", + "T00 ERR ... 2024-10-18 5:19:9 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", @@ -3571,9 +3563,9 @@ "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 ... 2024-10-17 0:50:54 Using 4 threads\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-10-17 0:50:54 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-10-18 5:19:9 Using 4 threads\r\n", + "T00 ERR ... 2024-10-18 5:19:9 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:19:9 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", @@ -3583,12 +3575,12 @@ "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 ... 2024-10-17 0:50:54 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Filled DFT Basis of size 57\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Filled Auxbasis of size 310\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Calculating Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-10-18 5:19:9 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-10-18 5:19:9 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-10-18 5:19:9 Filled DFT Basis of size 57\r\n", + "T00 ERR ... 2024-10-18 5:19:9 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-10-18 5:19:9 Filled Auxbasis of size 310\r\n", + "T00 ERR ... 2024-10-18 5:19:9 Calculating Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -3596,7 +3588,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Calculated Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-10-18 5:19:9 Calculated Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -3604,7 +3596,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:19:9 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -3612,10 +3604,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-10-17 0:50:54 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-10-18 5:19:9 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-10-18 5:19:9 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-10-18 5:19:9 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-10-18 5:19:9 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -3623,8 +3615,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:55 Not converged PQP states are:0\r\n", - "T00 ERR ... 2024-10-17 0:50:55 Increase the grid search interval\r\n", + "T00 ERR ... 2024-10-18 5:19:10 Not converged PQP states are:0\r\n", + "T00 ERR ... 2024-10-18 5:19:10 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", @@ -3691,8 +3683,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:55 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-10-17 0:50:55 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:19:10 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-10-18 5:19:10 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", @@ -3751,8 +3743,8 @@ "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 ... 2024-10-17 0:50:55 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:50:55 GW calculation took 1.128303954 seconds." + "T00 ERR ... 2024-10-18 5:19:10 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:19:10 GW calculation took 1.13346014 seconds." ] }, { @@ -3760,12 +3752,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:55 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:50:55 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2024-10-17 0:50:55 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:50:55 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:50:55 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2024-10-17 0:50:55 iter\tSearch Space\tNorm" + "T00 ERR ... 2024-10-18 5:19:10 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:19:10 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2024-10-18 5:19:10 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:19:10 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:19:10 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2024-10-18 5:19:10 iter\tSearch Space\tNorm" ] }, { @@ -3773,7 +3765,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:55 0 200 \t 7.96e-02 \t 0.00% converged" + "T00 ERR ... 2024-10-18 5:19:10 0 200 \t 7.96e-02 \t 0.00% converged" ] }, { @@ -3781,7 +3773,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:56 1 310 \t 1.04e-02 \t 0.00% converged" + "T00 ERR ... 2024-10-18 5:19:11 1 310 \t 1.04e-02 \t 0.00% converged" ] }, { @@ -3789,7 +3781,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:57 2 420 \t 6.95e-04 \t 46.00% converged" + "T00 ERR ... 2024-10-18 5:19:12 2 420 \t 6.95e-04 \t 46.00% converged" ] }, { @@ -3797,12 +3789,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:58 3 482 \t 5.87e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:50:58 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:50:58-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:50:58- Davidson ran for 3.219370642secs.\r\n", - "T00 ERR ... 2024-10-17 0:50:58-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:50:58 Solved BSE for triplets " + "T00 ERR ... 2024-10-18 5:19:13 3 482 \t 5.87e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:19:13 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:19:13-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:19:13- Davidson ran for 3.124496186secs.\r\n", + "T00 ERR ... 2024-10-18 5:19:13-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:19:13 Solved BSE for triplets " ] }, { @@ -3838,7 +3830,7 @@ "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", @@ -3864,7 +3856,7 @@ "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 ... T = 19 Omega = +10.842904490657 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 = +10.876356598947 eV lamdba = +114.01 nm = +17.9552 = -7.0788\r\n", @@ -3878,12 +3870,12 @@ "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 = +11.126230816244 eV lamdba = +111.45 nm = +18.3692 = -7.2430\r\n", + "T00 ERR ... T = 25 Omega = +11.126230816245 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", @@ -3894,16 +3886,16 @@ "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", "T00 ERR ... \r\n", - "T00 ERR ... T = 32 Omega = +11.970774401532 eV lamdba = +103.59 nm = +20.4957 = -8.5249\r\n", + "T00 ERR ... T = 32 Omega = +11.970774401533 eV lamdba = +103.59 nm = +20.4957 = -8.5249\r\n", "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 = +12.211215681371 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 ... T = 36 Omega = +12.531466277603 eV lamdba = +98.95 nm = +19.3627 = -6.8312\r\n", "T00 ERR ... HOMO-6 -> LUMO+1 : 52.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 37 Omega = +12.710559787059 eV lamdba = +97.56 nm = +19.5523 = -6.8418\r\n", @@ -3911,10 +3903,16 @@ "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 = +13.150170832344 eV lamdba = +94.30 nm = +19.7722 = -6.6221\r\n", + "T00 ERR ... T = 39 Omega = +13.150170832343 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 ... T = 40 Omega = +13.189696254018 eV lamdba = +94.01 nm = +20.6157 = -7.4260\r\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ "T00 ERR ... \r\n", "T00 ERR ... T = 41 Omega = +13.242730669188 eV lamdba = +93.64 nm = +19.6448 = -6.4020\r\n", "T00 ERR ... \r\n", @@ -3946,11 +3944,11 @@ "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 ... T = 53 Omega = +14.899144998369 eV lamdba = +83.23 nm = +20.7519 = -5.8527\r\n", "T00 ERR ... \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 = +15.023612400469 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", @@ -3961,10 +3959,10 @@ "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", + "T00 ERR ... T = 60 Omega = +15.702647139989 eV lamdba = +78.97 nm = +21.2964 = -5.5938\r\n", "T00 ERR ... HOMO-5 -> LUMO+6 : 76.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 61 Omega = +15.755970297526 eV lamdba = +78.70 nm = +21.8586 = -6.1026\r\n", @@ -3981,7 +3979,7 @@ "T00 ERR ... \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", @@ -3989,7 +3987,7 @@ "T00 ERR ... T = 69 Omega = +16.574264452736 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", + "T00 ERR ... T = 70 Omega = +16.598967393837 eV lamdba = +74.70 nm = +23.0431 = -6.4442\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 71 Omega = +16.714574093453 eV lamdba = +74.19 nm = +22.3848 = -5.6702\r\n", "T00 ERR ... HOMO-6 -> LUMO+6 : 61.3%\r\n", @@ -4033,14 +4031,14 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 87 Omega = +18.523702134460 eV lamdba = +66.94 nm = +25.2808 = -6.7571\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 88 Omega = +18.622429940186 eV lamdba = +66.59 nm = +24.8507 = -6.2283\r\n", + "T00 ERR ... T = 88 Omega = +18.622429940185 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", "T00 ERR ... \r\n", "T00 ERR ... T = 90 Omega = +19.002898680088 eV lamdba = +65.25 nm = +25.4863 = -6.4834\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 91 Omega = +19.071422138345 eV lamdba = +65.02 nm = +25.1026 = -6.0312\r\n", + "T00 ERR ... T = 91 Omega = +19.071422138346 eV lamdba = +65.02 nm = +25.1026 = -6.0312\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 92 Omega = +19.120040627454 eV lamdba = +64.85 nm = +25.4977 = -6.3777\r\n", "T00 ERR ... \r\n", @@ -4064,12 +4062,12 @@ "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 ... 2024-10-17 0:50:58 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:50:58 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2024-10-17 0:50:58 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:50:58 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:50:58 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2024-10-17 0:50:58 iter\tSearch Space\tNorm" + "T00 ERR ... 2024-10-18 5:19:13 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:19:13 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2024-10-18 5:19:13 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:19:13 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:19:13 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2024-10-18 5:19:13 iter\tSearch Space\tNorm" ] }, { @@ -4077,7 +4075,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:59 0 200 \t 2.29e-01 \t 0.00% converged" + "T00 ERR ... 2024-10-18 5:19:14 0 200 \t 2.29e-01 \t 0.00% converged" ] }, { @@ -4085,7 +4083,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:59 1 310 \t 1.38e-02 \t 0.00% converged" + "T00 ERR ... 2024-10-18 5:19:14 1 310 \t 1.38e-02 \t 0.00% converged" ] }, { @@ -4093,7 +4091,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:51:0 2 420 \t 8.44e-04 \t 47.00% converged" + "T00 ERR ... 2024-10-18 5:19:15 2 420 \t 8.44e-04 \t 47.00% converged" ] }, { @@ -4101,12 +4099,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:51:2 3 480 \t 5.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:51:2 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:51:2-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:51:2- Davidson ran for 3.532235213secs.\r\n", - "T00 ERR ... 2024-10-17 0:51:2-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:51:2 Solved BSE for singlets " + "T00 ERR ... 2024-10-18 5:19:17 3 480 \t 5.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:19:17 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:19:17-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:19:17- Davidson ran for 3.493839675secs.\r\n", + "T00 ERR ... 2024-10-18 5:19:17-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:19:17 Solved BSE for singlets " ] }, { @@ -4116,14 +4114,14 @@ "\r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +6.277221403723 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 = +6.462618815466 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 ... 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 ... 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", @@ -4132,19 +4130,19 @@ "T00 ERR ... HOMO-1 -> LUMO+1 : 67.4%\r\n", "T00 ERR ... \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 ... 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 = +8.428089555983 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 ... 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 = +8.639968781550 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 ... S = 7 Omega = +8.639968781551 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 ... 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", @@ -4160,7 +4158,7 @@ "T00 ERR ... HOMO-3 -> LUMO+0 : 70.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 12 Omega = +9.650345598570 eV lamdba = +128.49 nm = +16.1784 = +0.4040 = -6.9321\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0056 dy = +0.0017 dz = -0.0195 |d|^2 = +0.0004 f = +0.0001\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0056 dy = -0.0017 dz = +0.0195 |d|^2 = +0.0004 f = +0.0001\r\n", "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", @@ -4175,42 +4173,42 @@ "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 = +10.516335512753 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 ... S = 16 Omega = +10.516335512754 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 ... 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 ... S = 18 Omega = +10.952134699057 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 ... 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 ... 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 = +11.394506015159 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 ... 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 ... S = 25 Omega = +11.901558729542 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", @@ -4225,20 +4223,27 @@ "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 ... S = 29 Omega = +12.369737882801 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 ... \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 ... S = 30 Omega = +12.443950433078 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 ... \r\n", - "T00 ERR ... S = 31 Omega = +12.548577041961 eV lamdba = +98.82 nm = +19.0420 = +0.2881 = -6.7816\r\n", + "T00 ERR ... S = 31 Omega = +12.548577041961 eV lamdba = +98.82 nm = +19.0420 = +0.2881 = -6.7816" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\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", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8834 dy = +0.1992 dz = -0.3724 |d|^2 = +0.9588 f = +0.3048\r\n", + "T00 ERR ... S = 32 Omega = +12.976553297251 eV lamdba = +95.56 nm = +18.9763 = +0.5347 = -6.5344\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8834 dy = -0.1992 dz = +0.3724 |d|^2 = +0.9588 f = +0.3048\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 33 Omega = +13.206284012299 eV lamdba = +93.89 nm = +19.0327 = +0.9571 = -6.7836\r\n", + "T00 ERR ... S = 33 Omega = +13.206284012300 eV lamdba = +93.89 nm = +19.0327 = +0.9571 = -6.7836\r\n", "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", @@ -4249,12 +4254,12 @@ "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 = +13.599049754540 eV lamdba = +91.18 nm = +19.7704 = +0.3681 = -6.5395\r\n", + "T00 ERR ... S = 36 Omega = +13.599049754539 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 ... 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 = +13.693115966000 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", @@ -4264,50 +4269,50 @@ "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 = +13.959330130471 eV lamdba = +88.83 nm = +19.8859 = +0.2090 = -6.1355\r\n", + "T00 ERR ... S = 41 Omega = +13.959330130470 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 = +14.137623956322 eV lamdba = +87.71 nm = +20.0551 = +0.5871 = -6.5045\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 ... 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 ... 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 = +14.426650670780 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 ... 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 = +14.592853690428 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 ... 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", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5647 dy = +0.0351 dz = -0.2955 |d|^2 = +0.4074 f = +0.1486\r\n", + "T00 ERR ... S = 48 Omega = +14.882187874599 eV lamdba = +83.32 nm = +20.2671 = +0.3229 = -5.7077\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5647 dy = -0.0351 dz = +0.2955 |d|^2 = +0.4074 f = +0.1486\r\n", "T00 ERR ... HOMO-2 -> LUMO+7 : 84.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 49 Omega = +14.928613007807 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", @@ -4317,11 +4322,11 @@ "T00 ERR ... HOMO-7 -> LUMO+2 : 64.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 54 Omega = +15.438495104255 eV lamdba = +80.32 nm = +21.4750 = +0.4081 = -6.4445\r\n", - "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 ... 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 ... 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 ... 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", @@ -4332,18 +4337,18 @@ "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 = +15.928636719952 eV lamdba = +77.85 nm = +21.6431 = +0.6451 = -6.3596\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 ... \r\n", - "T00 ERR ... S = 59 Omega = +16.161317413482 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 ... 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 = +16.165981716059 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 ... 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", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2305 dy = +0.2933 dz = +0.0407 |d|^2 = +0.1408 f = +0.0561\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.2305 dy = -0.2933 dz = -0.0407 |d|^2 = +0.1408 f = +0.0561\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 62 Omega = +16.284808123869 eV lamdba = +76.14 nm = +21.9693 = +0.4125 = -6.0970\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0901 dy = +0.3885 dz = +0.2262 |d|^2 = +0.2102 f = +0.0839\r\n", @@ -4364,18 +4369,18 @@ "T00 ERR ... S = 66 Omega = +16.988094288097 eV lamdba = +72.99 nm = +22.8123 = +0.4507 = -6.2749\r\n", "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 ... S = 67 Omega = +17.034095975148 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 ... \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 ... S = 68 Omega = +17.214715383253 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 ... \r\n", "T00 ERR ... S = 69 Omega = +17.292747174784 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 = +17.298616204967 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 ... 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 = +17.448991088647 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", @@ -4388,43 +4393,43 @@ "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 ... 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 ... 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 ... 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 = +18.144849492379 eV lamdba = +68.34 nm = +24.4378 = +0.5461 = -6.8390\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 ... 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 ... 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 = +18.362325034039 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 = +18.550409183280 eV lamdba = +66.84 nm = +24.2870 = +0.6684 = -6.4050\r\n", + "T00 ERR ... S = 79 Omega = +18.550409183279 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 ... 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 = +18.951259034699 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 ... 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 ... \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 ... 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", @@ -4435,8 +4440,8 @@ "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", - "T00 ERR ... S = 87 Omega = +19.374810351153 eV lamdba = +64.00 nm = +25.4658 = +1.0361 = -7.1272\r\n", - "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 ... S = 87 Omega = +19.374810351152 eV lamdba = +64.00 nm = +25.4658 = +1.0361 = -7.1272\r\n", + "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 = +19.410446281934 eV lamdba = +63.88 nm = +25.0195 = +0.5873 = -6.1964\r\n", @@ -4446,7 +4451,7 @@ "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 = +19.715914892808 eV lamdba = +62.89 nm = +25.7890 = +0.2633 = -6.3365\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 ... HOMO-5 -> LUMO+9 : 88.9%\r\n", "T00 ERR ... \r\n", @@ -4458,7 +4463,7 @@ "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 ... 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", @@ -4468,29 +4473,29 @@ "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", "T00 ERR ... \r\n", "T00 ERR ... S = 96 Omega = +20.218039740144 eV lamdba = +61.33 nm = +26.0618 = +0.5037 = -6.3475\r\n", - "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 ... 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 ... 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 = +20.588338335085 eV lamdba = +60.23 nm = +26.2491 = +0.6873 = -6.3481\r\n", + "T00 ERR ... S = 99 Omega = +20.588338335084 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 = +20.614077112945 eV lamdba = +60.15 nm = +26.5955 = +0.2332 = -6.2146\r\n", + "T00 ERR ... S = 100 Omega = +20.614077112944 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 ... 2024-10-17 0:51:2 BSE calculation took 7.03835271 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:51:2 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-10-18 5:19:17 BSE calculation took 6.909383673 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:19:17 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 ... 2024-10-17 0:51:2 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:51:2 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-10-18 5:19:17 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:19:17 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -4526,10 +4531,10 @@ "execution_count": 23, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:51:02.843838Z", - "iopub.status.busy": "2024-10-17T00:51:02.843604Z", - "iopub.status.idle": "2024-10-17T00:51:02.924209Z", - "shell.execute_reply": "2024-10-17T00:51:02.923633Z" + "iopub.execute_input": "2024-10-18T05:19:17.543881Z", + "iopub.status.busy": "2024-10-18T05:19:17.543440Z", + "iopub.status.idle": "2024-10-18T05:19:17.621192Z", + "shell.execute_reply": "2024-10-18T05:19:17.620705Z" } }, "outputs": [], @@ -4576,10 +4581,10 @@ "execution_count": 24, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:51:02.927439Z", - "iopub.status.busy": "2024-10-17T00:51:02.927165Z", - "iopub.status.idle": "2024-10-17T00:51:03.259491Z", - "shell.execute_reply": "2024-10-17T00:51:03.258955Z" + "iopub.execute_input": "2024-10-18T05:19:17.623891Z", + "iopub.status.busy": "2024-10-18T05:19:17.623638Z", + "iopub.status.idle": "2024-10-18T05:19:17.947855Z", + "shell.execute_reply": "2024-10-18T05:19:17.947343Z" } }, "outputs": [], @@ -4597,10 +4602,10 @@ "execution_count": 25, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:51:03.262162Z", - "iopub.status.busy": "2024-10-17T00:51:03.261915Z", - "iopub.status.idle": "2024-10-17T00:51:03.388770Z", - "shell.execute_reply": "2024-10-17T00:51:03.387873Z" + "iopub.execute_input": "2024-10-18T05:19:17.950444Z", + "iopub.status.busy": "2024-10-18T05:19:17.950194Z", + "iopub.status.idle": "2024-10-18T05:19:18.075946Z", + "shell.execute_reply": "2024-10-18T05:19:18.075289Z" } }, "outputs": [ diff --git a/.doctrees/nbsphinx/xtp-tutorials/geometry_optimization.ipynb b/.doctrees/nbsphinx/xtp-tutorials/geometry_optimization.ipynb index ed10d784..89700247 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": "2024-10-17T00:51:05.754012Z", - "iopub.status.busy": "2024-10-17T00:51:05.753829Z", - "iopub.status.idle": "2024-10-17T00:51:06.294633Z", - "shell.execute_reply": "2024-10-17T00:51:06.294029Z" + "iopub.execute_input": "2024-10-18T05:19:20.423464Z", + "iopub.status.busy": "2024-10-18T05:19:20.423050Z", + "iopub.status.idle": "2024-10-18T05:19:20.954378Z", + "shell.execute_reply": "2024-10-18T05:19:20.953895Z" } }, "outputs": [], @@ -44,10 +44,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:51:06.298026Z", - "iopub.status.busy": "2024-10-17T00:51:06.297497Z", - "iopub.status.idle": "2024-10-17T00:51:06.314158Z", - "shell.execute_reply": "2024-10-17T00:51:06.313643Z" + "iopub.execute_input": "2024-10-18T05:19:20.957184Z", + "iopub.status.busy": "2024-10-18T05:19:20.956915Z", + "iopub.status.idle": "2024-10-18T05:19:20.968510Z", + "shell.execute_reply": "2024-10-18T05:19:20.968102Z" } }, "outputs": [], @@ -75,10 +75,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:51:06.316750Z", - "iopub.status.busy": "2024-10-17T00:51:06.316388Z", - "iopub.status.idle": "2024-10-17T00:51:06.322125Z", - "shell.execute_reply": "2024-10-17T00:51:06.321705Z" + "iopub.execute_input": "2024-10-18T05:19:20.970950Z", + "iopub.status.busy": "2024-10-18T05:19:20.970765Z", + "iopub.status.idle": "2024-10-18T05:19:20.976624Z", + "shell.execute_reply": "2024-10-18T05:19:20.976111Z" } }, "outputs": [], @@ -115,10 +115,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:51:06.324473Z", - "iopub.status.busy": "2024-10-17T00:51:06.324288Z", - "iopub.status.idle": "2024-10-17T00:51:52.074267Z", - "shell.execute_reply": "2024-10-17T00:51:52.073723Z" + "iopub.execute_input": "2024-10-18T05:19:20.979184Z", + "iopub.status.busy": "2024-10-18T05:19:20.978834Z", + "iopub.status.idle": "2024-10-18T05:20:06.609548Z", + "shell.execute_reply": "2024-10-18T05:20:06.609016Z" } }, "outputs": [ @@ -139,7 +139,14 @@ " 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 Using 2 threads" + ] + }, + { + "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" @@ -162,15 +169,15 @@ " 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" @@ -195,9 +202,6 @@ " 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" ] }, @@ -208,15 +212,18 @@ " 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", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -224,8 +231,8 @@ { "data": { "text/plain": [ - "array([[-3.50794949e-08, -3.51008111e-08, 3.19442265e-01],\n", - " [ 3.50794949e-08, 3.52216034e-08, -3.19442265e-01]])" + "array([[-3.50581786e-08, -3.52073926e-08, 3.19442265e-01],\n", + " [ 3.50510732e-08, 3.51505491e-08, -3.19442265e-01]])" ] }, "execution_count": 4, @@ -251,10 +258,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:51:52.077259Z", - "iopub.status.busy": "2024-10-17T00:51:52.076898Z", - "iopub.status.idle": "2024-10-17T01:01:06.171177Z", - "shell.execute_reply": "2024-10-17T01:01:06.170482Z" + "iopub.execute_input": "2024-10-18T05:20:06.612013Z", + "iopub.status.busy": "2024-10-18T05:20:06.611827Z", + "iopub.status.idle": "2024-10-18T05:29:17.046187Z", + "shell.execute_reply": "2024-10-18T05:29:17.045576Z" } }, "outputs": [ @@ -266,7 +273,7 @@ "... ... 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 00:51:56 -113.101204 0.319442\n" + "GoodOldQuasiNewton: 0 05:20:10 -113.101204 0.319442\n" ] }, { @@ -274,17 +281,27 @@ "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" ] }, { "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", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -296,6 +313,16 @@ " 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" ] }, @@ -316,9 +343,6 @@ " 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" ] }, @@ -329,15 +353,15 @@ " 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" @@ -362,38 +386,38 @@ " 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" + "... ... Writing output to CO_summary.xmlnew radius 0.012247 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "new radius 0.012247 \n" + "eigenvalues 20.00 20.00 20.00 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "eigenvalues 20.00 20.00 20.00 \n" + "Corrected Newton step: abs(D) = 0.02 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Corrected Newton step: abs(D) = 0.02 \n" + "Abs Gbar estimate 0.04277062912073659\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.042770629116931164\n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 1 05:20:59 -113.098913 0.319442\n" ] }, { @@ -410,7 +434,7 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 1 00:52:45 -113.098913 0.319442\n" + "... ... Writing output to CO_summary.xml" ] }, { @@ -420,15 +444,15 @@ " 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", @@ -463,6 +487,9 @@ "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" ] }, @@ -473,15 +500,15 @@ " 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" ] @@ -493,9 +520,6 @@ " 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" ] }, @@ -506,62 +530,59 @@ " 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.xmlenergies -113.09891342922339 -113.10120446793367\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.09891342922342 -113.10120446793374\n" + "reject step\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "reject step\n" + "new radius 0.006124 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "new radius 0.006124 \n" + "eigenvalues 20.00 20.00 20.00 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "eigenvalues 20.00 20.00 20.00 \n" + "Corrected Newton step: abs(D) = 0.02 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Corrected Newton step: abs(D) = 0.02 \n" + "Abs Gbar estimate 0.10842867544129861\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.10842867543165138\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.xmlGoodOldQuasiNewton: 2 00:53:35 -113.100204 0.248356\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 2 05:21:49 -113.100204 0.248356\n" ] }, { @@ -569,9 +590,6 @@ "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" ] }, @@ -591,15 +609,15 @@ " 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" ] @@ -612,14 +630,17 @@ "... ... 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" + "... ... 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", "... ... Reading structure from CO.xyz\n", @@ -644,16 +665,6 @@ " 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" ] }, @@ -665,16 +676,19 @@ "... ... 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" + "... ... 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.xmlenergies -113.10020359454825 -113.10120446793374\n" + "... ... Writing output to CO_summary.xmlenergies -113.10020359454819 -113.10120446793367\n" ] }, { @@ -709,7 +723,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.1525076980468564\n" + "Abs Gbar estimate 0.15250769806042547\n" ] }, { @@ -717,9 +731,16 @@ "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.xmlGoodOldQuasiNewton: 3 00:54:26 -113.100741 0.282670\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 3 05:22:40 -113.100741 0.282670\n" ] }, { @@ -737,7 +758,14 @@ "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" ] @@ -747,9 +775,6 @@ "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" ] }, @@ -790,26 +815,29 @@ "... ... 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" + "... ... 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", - "... ... 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", - "... ... 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" @@ -832,7 +860,7 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.10074132944395 -113.10120446793374\n" + "... ... Writing output to CO_summary.xmlenergies -113.10074132944392 -113.10120446793367\n" ] }, { @@ -867,7 +895,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.17735970976256304\n" + "Abs Gbar estimate 0.17735970977834323\n" ] }, { @@ -875,16 +903,16 @@ "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", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 4 00:55:17 -113.100982 0.300957\n" + "GoodOldQuasiNewton: 4 05:23:31 -113.100982 0.300957\n" ] }, { @@ -901,14 +929,7 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - " Using 2 threads\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" ] }, @@ -926,16 +947,6 @@ "output_type": "stream", "text": [ " 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 Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" @@ -991,6 +1002,9 @@ " 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" ] }, @@ -1001,9 +1015,6 @@ " 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" ] }, @@ -1011,7 +1022,10 @@ "name": "stdout", "output_type": "stream", "text": [ - "energies -113.1009823679656 -113.10120446793374\n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlenergies -113.10098236796566 -113.10120446793367\n" ] }, { @@ -1046,7 +1060,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.19048884053717732\n" + "Abs Gbar estimate 0.19048884055412568\n" ] }, { @@ -1056,14 +1070,7 @@ " 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": [ - "GoodOldQuasiNewton: 5 00:56:07 -113.101096 0.310036\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 5 05:24:20 -113.101096 0.310036\n" ] }, { @@ -1073,18 +1080,15 @@ " 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", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1126,6 +1130,9 @@ " 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" ] }, @@ -1136,9 +1143,6 @@ " 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" ] }, @@ -1169,7 +1173,10 @@ "name": "stdout", "output_type": "stream", "text": [ - "energies -113.10109580257983 -113.10120446793374\n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlenergies -113.10109580257983 -113.10120446793367\n" ] }, { @@ -1204,7 +1211,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.1972291872104301\n" + "Abs Gbar estimate 0.19722918722797816\n" ] }, { @@ -1212,16 +1219,9 @@ "output_type": "stream", "text": [ " 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.xmlGoodOldQuasiNewton: 6 00:56:57 -113.101151 0.314725\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 6 05:25:11 -113.101151 0.314725\n" ] }, { @@ -1229,14 +1229,7 @@ "output_type": "stream", "text": [ " 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 Using 2 threads\n", "... ... Reading structure from CO.xyz" @@ -1249,17 +1242,14 @@ "\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" ] @@ -1291,14 +1281,7 @@ " 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": [ - " Using 2 threads\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" @@ -1324,6 +1307,9 @@ " 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" ] }, @@ -1334,7 +1320,7 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.1011507349911 -113.10120446793374\n" + "... ... Writing output to CO_summary.xmlenergies -113.10115073499102 -113.10120446793367\n" ] }, { @@ -1348,14 +1334,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "Energy prediction factor 1.313424279613787\n" + "Energy prediction factor 1.3134242795859006\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Force prediction factor -1.4526658951447973\n" + "Force prediction factor -1.4526658399755297\n" ] }, { @@ -1390,7 +1376,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.20025737483947778\n" + "Abs Gbar estimate 0.20025737477178499\n" ] }, { @@ -1400,7 +1386,7 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 7 00:57:48 -113.101131 0.317235\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 7 05:26:01 -113.101131 0.317235\n" ] }, { @@ -1408,16 +1394,16 @@ "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" + "... ... 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" @@ -1441,16 +1427,16 @@ "... ... 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" @@ -1463,6 +1449,9 @@ " 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" ] }, @@ -1496,17 +1485,7 @@ " 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.xmlenergies -113.10113085427908 -113.1011507349911\n" + "... ... Writing output to CO_summary.xmlenergies -113.10113085427906 -113.10115073499102\n" ] }, { @@ -1520,14 +1499,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "Energy prediction factor 1.3181079900414507\n" + "Energy prediction factor 1.3181079892303567\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Force prediction factor 0.12542054412154008\n" + "Force prediction factor 0.12542046716013788\n" ] }, { @@ -1562,7 +1541,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.1992781125280359\n" + "Abs Gbar estimate 0.19927811261398273\n" ] }, { @@ -1579,7 +1558,7 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 8 00:58:39 -113.101117 0.316316\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 8 05:26:51 -113.101117 0.316316\n" ] }, { @@ -1587,14 +1566,10 @@ "output_type": "stream", "text": [ " 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 Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1614,6 +1589,9 @@ "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" ] }, @@ -1633,6 +1611,9 @@ "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" ] }, @@ -1663,6 +1644,9 @@ " 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" ] }, @@ -1673,96 +1657,90 @@ " 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.xmlenergies -113.10111650360949 -113.10113085427906\n" ] }, { "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 Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "energy change; actual: 0.000014 estimated: -0.000045 \n" ] }, { "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 Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "Energy prediction factor 1.321136048783353\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.10111650360942 -113.10113085427908\n" + "Force prediction factor 0.09443795348251807\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "energy change; actual: 0.000014 estimated: -0.000045 \n" + "Scale factors 0.364431 0.510204 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Energy prediction factor 1.321136050733104\n" + "new radius 0.000100 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Force prediction factor 0.09443789414209618\n" + "eigenvalues 10.30 20.00 20.00 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Scale factors 0.364431 0.510204 \n" + "Corrected Newton step: abs(D) = 0.04 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "new radius 0.000100 \n" + "Abs Gbar estimate 0.19827331974318974\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "eigenvalues 10.30 20.00 20.00 \n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 9 05:27:41 -113.101102 0.315588\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Corrected Newton step: abs(D) = 0.04 \n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.19827331971195716\n" + "\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" ] }, { @@ -1770,30 +1748,24 @@ "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: 9 00:59:29 -113.101102 0.315588\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", - "... ... 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" ] @@ -1855,6 +1827,9 @@ "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" ] }, @@ -1865,16 +1840,6 @@ " 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" ] }, @@ -1885,7 +1850,7 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.10110207138422 -113.10111650360942\n" + "... ... Writing output to CO_summary.xmlenergies -113.10110207138425 -113.10111650360949\n" ] }, { @@ -1899,14 +1864,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "Energy prediction factor 1.323742220353283\n" + "Energy prediction factor 1.3237422212586092\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Force prediction factor -0.31213800226644467\n" + "Force prediction factor -0.3121380360005436\n" ] }, { @@ -1941,7 +1906,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.19779292886331973\n" + "Abs Gbar estimate 0.19779292893045344\n" ] }, { @@ -1949,16 +1914,9 @@ "output_type": "stream", "text": [ " 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.xmlGoodOldQuasiNewton: 10 01:00:19 -113.101088 0.315033\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 10 05:28:31 -113.101088 0.315033\n" ] }, { @@ -1966,14 +1924,17 @@ "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", "... ... Reading structure from CO.xyz" @@ -1985,9 +1946,6 @@ "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" ] }, @@ -1998,9 +1956,6 @@ " 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" ] }, @@ -2021,6 +1976,9 @@ " 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" ] }, diff --git a/.doctrees/nbsphinx/xtp-tutorials/single_point.ipynb b/.doctrees/nbsphinx/xtp-tutorials/single_point.ipynb index 31e087af..c40aa687 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": "2024-10-17T01:01:08.664545Z", - "iopub.status.busy": "2024-10-17T01:01:08.664355Z", - "iopub.status.idle": "2024-10-17T01:01:09.067376Z", - "shell.execute_reply": "2024-10-17T01:01:09.066795Z" + "iopub.execute_input": "2024-10-18T05:29:19.354097Z", + "iopub.status.busy": "2024-10-18T05:29:19.353680Z", + "iopub.status.idle": "2024-10-18T05:29:19.746108Z", + "shell.execute_reply": "2024-10-18T05:29:19.745584Z" } }, "outputs": [], @@ -42,10 +42,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T01:01:09.070535Z", - "iopub.status.busy": "2024-10-17T01:01:09.069978Z", - "iopub.status.idle": "2024-10-17T01:01:09.073770Z", - "shell.execute_reply": "2024-10-17T01:01:09.073222Z" + "iopub.execute_input": "2024-10-18T05:29:19.748931Z", + "iopub.status.busy": "2024-10-18T05:29:19.748580Z", + "iopub.status.idle": "2024-10-18T05:29:19.752103Z", + "shell.execute_reply": "2024-10-18T05:29:19.751446Z" } }, "outputs": [], @@ -69,10 +69,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T01:01:09.076198Z", - "iopub.status.busy": "2024-10-17T01:01:09.076014Z", - "iopub.status.idle": "2024-10-17T01:01:09.081504Z", - "shell.execute_reply": "2024-10-17T01:01:09.081095Z" + "iopub.execute_input": "2024-10-18T05:29:19.754743Z", + "iopub.status.busy": "2024-10-18T05:29:19.754298Z", + "iopub.status.idle": "2024-10-18T05:29:19.759526Z", + "shell.execute_reply": "2024-10-18T05:29:19.759010Z" } }, "outputs": [], @@ -94,10 +94,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T01:01:09.083744Z", - "iopub.status.busy": "2024-10-17T01:01:09.083553Z", - "iopub.status.idle": "2024-10-17T01:01:09.086199Z", - "shell.execute_reply": "2024-10-17T01:01:09.085558Z" + "iopub.execute_input": "2024-10-18T05:29:19.761918Z", + "iopub.status.busy": "2024-10-18T05:29:19.761727Z", + "iopub.status.idle": "2024-10-18T05:29:19.764417Z", + "shell.execute_reply": "2024-10-18T05:29:19.763845Z" } }, "outputs": [], @@ -118,10 +118,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T01:01:09.088652Z", - "iopub.status.busy": "2024-10-17T01:01:09.088300Z", - "iopub.status.idle": "2024-10-17T01:01:09.090968Z", - "shell.execute_reply": "2024-10-17T01:01:09.090402Z" + "iopub.execute_input": "2024-10-18T05:29:19.766688Z", + "iopub.status.busy": "2024-10-18T05:29:19.766484Z", + "iopub.status.idle": "2024-10-18T05:29:19.769219Z", + "shell.execute_reply": "2024-10-18T05:29:19.768604Z" } }, "outputs": [], @@ -143,10 +143,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T01:01:09.093301Z", - "iopub.status.busy": "2024-10-17T01:01:09.092963Z", - "iopub.status.idle": "2024-10-17T01:01:09.095566Z", - "shell.execute_reply": "2024-10-17T01:01:09.095047Z" + "iopub.execute_input": "2024-10-18T05:29:19.771878Z", + "iopub.status.busy": "2024-10-18T05:29:19.771688Z", + "iopub.status.idle": "2024-10-18T05:29:19.774385Z", + "shell.execute_reply": "2024-10-18T05:29:19.773828Z" } }, "outputs": [], @@ -166,10 +166,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T01:01:09.097847Z", - "iopub.status.busy": "2024-10-17T01:01:09.097532Z", - "iopub.status.idle": "2024-10-17T01:01:13.177178Z", - "shell.execute_reply": "2024-10-17T01:01:13.176590Z" + "iopub.execute_input": "2024-10-18T05:29:19.776847Z", + "iopub.status.busy": "2024-10-18T05:29:19.776539Z", + "iopub.status.idle": "2024-10-18T05:29:23.828560Z", + "shell.execute_reply": "2024-10-18T05:29:23.827983Z" } }, "outputs": [ @@ -186,7 +186,7 @@ { "data": { "text/plain": [ - "-113.00304600751421" + "-113.0030460075142" ] }, "execution_count": 7, @@ -212,10 +212,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T01:01:13.210139Z", - "iopub.status.busy": "2024-10-17T01:01:13.209660Z", - "iopub.status.idle": "2024-10-17T01:01:13.400479Z", - "shell.execute_reply": "2024-10-17T01:01:13.399812Z" + "iopub.execute_input": "2024-10-18T05:29:23.860797Z", + "iopub.status.busy": "2024-10-18T05:29:23.860350Z", + "iopub.status.idle": "2024-10-18T05:29:24.049124Z", + "shell.execute_reply": "2024-10-18T05:29:24.048509Z" } }, "outputs": [ diff --git a/.doctrees/tools/reference.doctree b/.doctrees/tools/reference.doctree index facc602d..7f71b140 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 f9a1b0f5..5d9495b2 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 7ce3cc4b..757899dd 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 0bb751c4..8adf704c 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 0218729c..359ee7c6 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 cfcad9fd..d7f5a10e 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 aa260060..e9512f56 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 58c522f4..5c3150de 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 0e4ab6ce..08202070 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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28) +votca_tools, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22) Helper for parsing XML files diff --git a/_sources/xtp-tutorials/DFTGWBSE_ENERGY.ipynb.txt b/_sources/xtp-tutorials/DFTGWBSE_ENERGY.ipynb.txt index a1f204cd..f9237d55 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": "2024-10-17T00:47:29.196160Z", - "iopub.status.busy": "2024-10-17T00:47:29.195972Z", - "iopub.status.idle": "2024-10-17T00:47:29.325493Z", - "shell.execute_reply": "2024-10-17T00:47:29.324973Z" + "iopub.execute_input": "2024-10-18T05:15:45.731436Z", + "iopub.status.busy": "2024-10-18T05:15:45.730993Z", + "iopub.status.idle": "2024-10-18T05:15:45.860282Z", + "shell.execute_reply": "2024-10-18T05:15:45.859797Z" } }, "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_tools, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\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": "2024-10-17T00:47:29.328420Z", - "iopub.status.busy": "2024-10-17T00:47:29.328218Z", - "iopub.status.idle": "2024-10-17T00:47:34.193637Z", - "shell.execute_reply": "2024-10-17T00:47:34.192932Z" + "iopub.execute_input": "2024-10-18T05:15:45.862964Z", + "iopub.status.busy": "2024-10-18T05:15:45.862773Z", + "iopub.status.idle": "2024-10-18T05:15:50.746509Z", + "shell.execute_reply": "2024-10-18T05:15:50.745923Z" } }, "outputs": [], @@ -142,10 +142,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:47:34.197304Z", - "iopub.status.busy": "2024-10-17T00:47:34.196950Z", - "iopub.status.idle": "2024-10-17T00:47:34.431238Z", - "shell.execute_reply": "2024-10-17T00:47:34.430644Z" + "iopub.execute_input": "2024-10-18T05:15:50.749521Z", + "iopub.status.busy": "2024-10-18T05:15:50.749327Z", + "iopub.status.idle": "2024-10-18T05:15:50.982165Z", + "shell.execute_reply": "2024-10-18T05:15:50.981681Z" } }, "outputs": [ @@ -175,10 +175,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:47:34.433931Z", - "iopub.status.busy": "2024-10-17T00:47:34.433744Z", - "iopub.status.idle": "2024-10-17T00:47:34.544773Z", - "shell.execute_reply": "2024-10-17T00:47:34.544176Z" + "iopub.execute_input": "2024-10-18T05:15:50.984669Z", + "iopub.status.busy": "2024-10-18T05:15:50.984489Z", + "iopub.status.idle": "2024-10-18T05:15:51.094691Z", + "shell.execute_reply": "2024-10-18T05:15:51.094129Z" } }, "outputs": [ @@ -222,10 +222,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:47:34.547575Z", - "iopub.status.busy": "2024-10-17T00:47:34.547384Z", - "iopub.status.idle": "2024-10-17T00:47:34.658341Z", - "shell.execute_reply": "2024-10-17T00:47:34.657716Z" + "iopub.execute_input": "2024-10-18T05:15:51.097508Z", + "iopub.status.busy": "2024-10-18T05:15:51.097315Z", + "iopub.status.idle": "2024-10-18T05:15:51.206975Z", + "shell.execute_reply": "2024-10-18T05:15:51.206403Z" } }, "outputs": [ @@ -254,10 +254,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:47:34.661116Z", - "iopub.status.busy": "2024-10-17T00:47:34.660929Z", - "iopub.status.idle": "2024-10-17T00:47:39.062534Z", - "shell.execute_reply": "2024-10-17T00:47:39.061942Z" + "iopub.execute_input": "2024-10-18T05:15:51.209413Z", + "iopub.status.busy": "2024-10-18T05:15:51.209073Z", + "iopub.status.idle": "2024-10-18T05:15:55.572405Z", + "shell.execute_reply": "2024-10-18T05:15:55.571814Z" } }, "outputs": [], @@ -285,10 +285,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:47:39.065918Z", - "iopub.status.busy": "2024-10-17T00:47:39.065460Z", - "iopub.status.idle": "2024-10-17T00:47:41.738279Z", - "shell.execute_reply": "2024-10-17T00:47:41.737671Z" + "iopub.execute_input": "2024-10-18T05:15:55.575546Z", + "iopub.status.busy": "2024-10-18T05:15:55.575340Z", + "iopub.status.idle": "2024-10-18T05:15:58.239964Z", + "shell.execute_reply": "2024-10-18T05:15:58.239389Z" } }, "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_tools, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing tool\r\n", "... partialcharges Evaluating tool\r\n", @@ -317,8 +317,8 @@ "output_type": "stream", "text": [ "\r\n", - "... ... 2024-10-17 0:47:39 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n", - "... ... 2024-10-17 0:47:39 Calculating ESP at CHELPG grid points" + "... ... 2024-10-18 5:15:55 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n", + "... ... 2024-10-18 5:15:55 Calculating ESP at CHELPG grid points" ] }, { @@ -326,8 +326,8 @@ "output_type": "stream", "text": [ "\r\n", - "... ... 2024-10-17 0:47:41 Netcharge constrained to 0\r\n", - "... ... Sum of fitted charges: 2.41716e-14\r\n", + "... ... 2024-10-18 5:15:58 Netcharge constrained to 0\r\n", + "... ... Sum of fitted charges: 2.42167e-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": "2024-10-17T00:47:41.741137Z", - "iopub.status.busy": "2024-10-17T00:47:41.740768Z", - "iopub.status.idle": "2024-10-17T00:47:41.877996Z", - "shell.execute_reply": "2024-10-17T00:47:41.877328Z" + "iopub.execute_input": "2024-10-18T05:15:58.242830Z", + "iopub.status.busy": "2024-10-18T05:15:58.242447Z", + "iopub.status.idle": "2024-10-18T05:15:58.376024Z", + "shell.execute_reply": "2024-10-18T05:15:58.375525Z" } }, "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_tools, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\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": "2024-10-17T00:47:41.881060Z", - "iopub.status.busy": "2024-10-17T00:47:41.880853Z", - "iopub.status.idle": "2024-10-17T00:47:43.647642Z", - "shell.execute_reply": "2024-10-17T00:47:43.646970Z" + "iopub.execute_input": "2024-10-18T05:15:58.379080Z", + "iopub.status.busy": "2024-10-18T05:15:58.378630Z", + "iopub.status.idle": "2024-10-18T05:16:00.112072Z", + "shell.execute_reply": "2024-10-18T05:16:00.111410Z" } }, "outputs": [ @@ -426,16 +426,16 @@ "name": "stdout", "output_type": "stream", "text": [ - "Requirement already satisfied: seaborn in /usr/lib/python3.12/site-packages (0.13.2)\r\n" + "Requirement already satisfied: seaborn in /usr/lib/python3.12/site-packages (0.13.2)\r\n", + "Requirement already satisfied: numpy!=1.24.0,>=1.20 in /usr/lib64/python3.12/site-packages (from seaborn) (1.26.4)\r\n", + "Requirement already satisfied: pandas>=1.2 in /usr/lib64/python3.12/site-packages (from seaborn) (2.2.1)\r\n", + "Requirement already satisfied: matplotlib!=3.6.1,>=3.4 in /usr/lib64/python3.12/site-packages (from seaborn) (3.8.4)\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Requirement already satisfied: numpy!=1.24.0,>=1.20 in /usr/lib64/python3.12/site-packages (from seaborn) (1.26.4)\r\n", - "Requirement already satisfied: pandas>=1.2 in /usr/lib64/python3.12/site-packages (from seaborn) (2.2.1)\r\n", - "Requirement already satisfied: matplotlib!=3.6.1,>=3.4 in /usr/lib64/python3.12/site-packages (from seaborn) (3.8.4)\r\n", "Requirement already satisfied: contourpy>=1.0.1 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (1.2.0)\r\n", "Requirement already satisfied: cycler>=0.10 in /usr/lib/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (0.11.0)\r\n", "Requirement already satisfied: fonttools>=4.22.0 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (4.50.0)\r\n", @@ -470,10 +470,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:47:43.651208Z", - "iopub.status.busy": "2024-10-17T00:47:43.650807Z", - "iopub.status.idle": "2024-10-17T00:47:44.700428Z", - "shell.execute_reply": "2024-10-17T00:47:44.699816Z" + "iopub.execute_input": "2024-10-18T05:16:00.115476Z", + "iopub.status.busy": "2024-10-18T05:16:00.115038Z", + "iopub.status.idle": "2024-10-18T05:16:01.143989Z", + "shell.execute_reply": "2024-10-18T05:16:01.143265Z" } }, "outputs": [ @@ -483,7 +483,7 @@ "text": [ "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n", "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n", - "/tmp/ipykernel_11585/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n", + "/tmp/ipykernel_11629/3151737206.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 13c32010..9c8c4f76 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": "2024-10-17T00:47:47.274794Z", - "iopub.status.busy": "2024-10-17T00:47:47.274412Z", - "iopub.status.idle": "2024-10-17T00:47:48.935503Z", - "shell.execute_reply": "2024-10-17T00:47:48.934929Z" + "iopub.execute_input": "2024-10-18T05:16:03.458929Z", + "iopub.status.busy": "2024-10-18T05:16:03.458751Z", + "iopub.status.idle": "2024-10-18T05:16:05.123226Z", + "shell.execute_reply": "2024-10-18T05:16:05.122588Z" } }, "outputs": [ @@ -49,15 +49,15 @@ "Requirement already satisfied: seaborn in /usr/lib/python3.12/site-packages (0.13.2)\r\n", "Requirement already satisfied: numpy!=1.24.0,>=1.20 in /usr/lib64/python3.12/site-packages (from seaborn) (1.26.4)\r\n", "Requirement already satisfied: pandas>=1.2 in /usr/lib64/python3.12/site-packages (from seaborn) (2.2.1)\r\n", - "Requirement already satisfied: matplotlib!=3.6.1,>=3.4 in /usr/lib64/python3.12/site-packages (from seaborn) (3.8.4)\r\n" + "Requirement already satisfied: matplotlib!=3.6.1,>=3.4 in /usr/lib64/python3.12/site-packages (from seaborn) (3.8.4)\r\n", + "Requirement already satisfied: contourpy>=1.0.1 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (1.2.0)\r\n", + "Requirement already satisfied: cycler>=0.10 in /usr/lib/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (0.11.0)\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Requirement already satisfied: contourpy>=1.0.1 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (1.2.0)\r\n", - "Requirement already satisfied: cycler>=0.10 in /usr/lib/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (0.11.0)\r\n", "Requirement already satisfied: fonttools>=4.22.0 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (4.50.0)\r\n", "Requirement already satisfied: kiwisolver>=1.3.1 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (1.4.7)\r\n", "Requirement already satisfied: packaging>=20.0 in /usr/lib/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (23.2)\r\n", @@ -108,10 +108,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:47:48.939127Z", - "iopub.status.busy": "2024-10-17T00:47:48.938583Z", - "iopub.status.idle": "2024-10-17T00:47:49.978753Z", - "shell.execute_reply": "2024-10-17T00:47:49.978162Z" + "iopub.execute_input": "2024-10-18T05:16:05.126354Z", + "iopub.status.busy": "2024-10-18T05:16:05.126163Z", + "iopub.status.idle": "2024-10-18T05:16:06.164023Z", + "shell.execute_reply": "2024-10-18T05:16:06.163512Z" } }, "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... eanalyze\r\n", @@ -191,10 +191,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:47:49.981596Z", - "iopub.status.busy": "2024-10-17T00:47:49.981394Z", - "iopub.status.idle": "2024-10-17T00:47:50.092574Z", - "shell.execute_reply": "2024-10-17T00:47:50.091962Z" + "iopub.execute_input": "2024-10-18T05:16:06.166773Z", + "iopub.status.busy": "2024-10-18T05:16:06.166567Z", + "iopub.status.idle": "2024-10-18T05:16:06.277813Z", + "shell.execute_reply": "2024-10-18T05:16:06.277314Z" } }, "outputs": [ @@ -228,10 +228,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:47:50.095495Z", - "iopub.status.busy": "2024-10-17T00:47:50.095110Z", - "iopub.status.idle": "2024-10-17T00:47:51.149880Z", - "shell.execute_reply": "2024-10-17T00:47:51.149255Z" + "iopub.execute_input": "2024-10-18T05:16:06.280686Z", + "iopub.status.busy": "2024-10-18T05:16:06.280488Z", + "iopub.status.idle": "2024-10-18T05:16:07.311198Z", + "shell.execute_reply": "2024-10-18T05:16:07.310493Z" } }, "outputs": [ @@ -241,7 +241,7 @@ "text": [ "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n", "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n", - "/tmp/ipykernel_11626/2362228021.py:5: SyntaxWarning: invalid escape sequence '\\s'\n", + "/tmp/ipykernel_11670/2362228021.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": "2024-10-17T00:47:51.152464Z", - "iopub.status.busy": "2024-10-17T00:47:51.152259Z", - "iopub.status.idle": "2024-10-17T00:47:52.075196Z", - "shell.execute_reply": "2024-10-17T00:47:52.074504Z" + "iopub.execute_input": "2024-10-18T05:16:07.314012Z", + "iopub.status.busy": "2024-10-18T05:16:07.313574Z", + "iopub.status.idle": "2024-10-18T05:16:08.225389Z", + "shell.execute_reply": "2024-10-18T05:16:08.224794Z" } }, "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... ianalyze\r\n", @@ -358,10 +358,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:47:52.077977Z", - "iopub.status.busy": "2024-10-17T00:47:52.077763Z", - "iopub.status.idle": "2024-10-17T00:47:52.251993Z", - "shell.execute_reply": "2024-10-17T00:47:52.251222Z" + "iopub.execute_input": "2024-10-18T05:16:08.228699Z", + "iopub.status.busy": "2024-10-18T05:16:08.228251Z", + "iopub.status.idle": "2024-10-18T05:16:08.402147Z", + "shell.execute_reply": "2024-10-18T05:16:08.401536Z" } }, "outputs": [ @@ -371,7 +371,7 @@ "text": [ "<>:2: SyntaxWarning: invalid escape sequence '\\s'\n", "<>:2: SyntaxWarning: invalid escape sequence '\\s'\n", - "/tmp/ipykernel_11626/886975016.py:2: SyntaxWarning: invalid escape sequence '\\s'\n", + "/tmp/ipykernel_11670/886975016.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": "2024-10-17T00:47:52.254533Z", - "iopub.status.busy": "2024-10-17T00:47:52.254328Z", - "iopub.status.idle": "2024-10-17T00:47:53.150261Z", - "shell.execute_reply": "2024-10-17T00:47:53.149593Z" + "iopub.execute_input": "2024-10-18T05:16:08.404659Z", + "iopub.status.busy": "2024-10-18T05:16:08.404463Z", + "iopub.status.idle": "2024-10-18T05:16:09.291697Z", + "shell.execute_reply": "2024-10-18T05:16:09.291179Z" } }, "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... kmcmultiple\r\n", diff --git a/_sources/xtp-tutorials/QMMM_GROMACS.ipynb.txt b/_sources/xtp-tutorials/QMMM_GROMACS.ipynb.txt index a923233d..00ec8692 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": "2024-10-17T00:47:55.732637Z", - "iopub.status.busy": "2024-10-17T00:47:55.732202Z", - "iopub.status.idle": "2024-10-17T00:47:55.861664Z", - "shell.execute_reply": "2024-10-17T00:47:55.861119Z" + "iopub.execute_input": "2024-10-18T05:16:11.710100Z", + "iopub.status.busy": "2024-10-18T05:16:11.709923Z", + "iopub.status.idle": "2024-10-18T05:16:11.838371Z", + "shell.execute_reply": "2024-10-18T05:16:11.837865Z" } }, "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_tools, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\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": "2024-10-17T00:47:55.864910Z", - "iopub.status.busy": "2024-10-17T00:47:55.864546Z", - "iopub.status.idle": "2024-10-17T00:47:55.975237Z", - "shell.execute_reply": "2024-10-17T00:47:55.974568Z" + "iopub.execute_input": "2024-10-18T05:16:11.841215Z", + "iopub.status.busy": "2024-10-18T05:16:11.841015Z", + "iopub.status.idle": "2024-10-18T05:16:11.951261Z", + "shell.execute_reply": "2024-10-18T05:16:11.950719Z" } }, "outputs": [], @@ -147,10 +147,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:47:55.978233Z", - "iopub.status.busy": "2024-10-17T00:47:55.977852Z", - "iopub.status.idle": "2024-10-17T00:47:57.174176Z", - "shell.execute_reply": "2024-10-17T00:47:57.173607Z" + "iopub.execute_input": "2024-10-18T05:16:11.953860Z", + "iopub.status.busy": "2024-10-18T05:16:11.953674Z", + "iopub.status.idle": "2024-10-18T05:16:13.117458Z", + "shell.execute_reply": "2024-10-18T05:16:13.116837Z" } }, "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_map, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\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": "2024-10-17T00:47:57.177392Z", - "iopub.status.busy": "2024-10-17T00:47:57.177202Z", - "iopub.status.idle": "2024-10-17T00:47:58.260338Z", - "shell.execute_reply": "2024-10-17T00:47:58.259812Z" + "iopub.execute_input": "2024-10-18T05:16:13.120544Z", + "iopub.status.busy": "2024-10-18T05:16:13.120183Z", + "iopub.status.idle": "2024-10-18T05:16:14.195159Z", + "shell.execute_reply": "2024-10-18T05:16:14.194630Z" } }, "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... mapchecker\r\n", @@ -245,7 +245,13 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n", + ".... \r\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ "... mapchecker\r\n", " Using 1 threads\r\n", "Writing segments to md_segments_step_0.pdb\r\n", @@ -304,10 +310,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:47:58.263395Z", - "iopub.status.busy": "2024-10-17T00:47:58.263004Z", - "iopub.status.idle": "2024-10-17T00:47:59.866944Z", - "shell.execute_reply": "2024-10-17T00:47:59.866256Z" + "iopub.execute_input": "2024-10-18T05:16:14.198262Z", + "iopub.status.busy": "2024-10-18T05:16:14.197871Z", + "iopub.status.idle": "2024-10-18T05:16:15.788772Z", + "shell.execute_reply": "2024-10-18T05:16:15.788166Z" } }, "outputs": [ @@ -322,7 +328,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... neighborlist\r\n", @@ -344,14 +350,14 @@ " ... ... 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 +390,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:47:59.870178Z", - "iopub.status.busy": "2024-10-17T00:47:59.869721Z", - "iopub.status.idle": "2024-10-17T00:48:01.107709Z", - "shell.execute_reply": "2024-10-17T00:48:01.107092Z" + "iopub.execute_input": "2024-10-18T05:16:15.791994Z", + "iopub.status.busy": "2024-10-18T05:16:15.791537Z", + "iopub.status.idle": "2024-10-18T05:16:17.020189Z", + "shell.execute_reply": "2024-10-18T05:16:17.019555Z" } }, "outputs": [ @@ -402,7 +408,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... einternal\r\n", @@ -456,10 +462,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:01.110737Z", - "iopub.status.busy": "2024-10-17T00:48:01.110537Z", - "iopub.status.idle": "2024-10-17T00:48:02.014370Z", - "shell.execute_reply": "2024-10-17T00:48:02.013816Z" + "iopub.execute_input": "2024-10-18T05:16:17.023406Z", + "iopub.status.busy": "2024-10-18T05:16:17.023090Z", + "iopub.status.idle": "2024-10-18T05:16:17.899178Z", + "shell.execute_reply": "2024-10-18T05:16:17.898609Z" } }, "outputs": [ @@ -474,7 +480,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -492,13 +498,7 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ + ".... \r\n", "... qmmm \r\n", "... ... Writing job file qmmm_mm_jobs.xml" ] @@ -560,10 +560,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:02.017776Z", - "iopub.status.busy": "2024-10-17T00:48:02.017566Z", - "iopub.status.idle": "2024-10-17T00:48:02.588258Z", - "shell.execute_reply": "2024-10-17T00:48:02.587604Z" + "iopub.execute_input": "2024-10-18T05:16:17.902258Z", + "iopub.status.busy": "2024-10-18T05:16:17.901941Z", + "iopub.status.idle": "2024-10-18T05:16:18.469869Z", + "shell.execute_reply": "2024-10-18T05:16:18.469229Z" } }, "outputs": [], @@ -587,10 +587,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:02.591293Z", - "iopub.status.busy": "2024-10-17T00:48:02.591093Z", - "iopub.status.idle": "2024-10-17T00:48:06.158109Z", - "shell.execute_reply": "2024-10-17T00:48:06.157540Z" + "iopub.execute_input": "2024-10-18T05:16:18.472575Z", + "iopub.status.busy": "2024-10-18T05:16:18.472378Z", + "iopub.status.idle": "2024-10-18T05:16:21.983109Z", + "shell.execute_reply": "2024-10-18T05:16:21.982507Z" } }, "outputs": [ @@ -605,7 +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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -623,7 +623,13 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n", + ".... \r\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ "... 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" @@ -651,22 +657,29 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", + "T00 ERR ... Next job: ID = 0=> [ 0%] " + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", "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 ... 2024-10-17 0:48:3 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n", - "T00 ERR ... 2024-10-17 0:48:3 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-10-17 0:48:3 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-10-17 0:48:3 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-10-17 0:48:3 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:3 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:48:3 CG: #iterations: 6, estimated error: 1.68317e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-10-18 5:16:19 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:16:19 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 ... 2024-10-17 0:48:3 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:3 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-10-18 5:16:19 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -677,7 +690,11 @@ "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", - "T00 ERR ... Next job: ID = 1" + "T00 ERR ... Next job: ID = 1\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 ... 2024-10-18 5:16:19 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb" ] }, { @@ -685,21 +702,17 @@ "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 ... 2024-10-17 0:48:3 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb\r\n", - "T00 ERR ... 2024-10-17 0:48:3 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-10-17 0:48:3 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-10-17 0:48:3 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-10-17 0:48:3 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:3 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:48:3 CG: #iterations: 25, estimated error: 3.567920705e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-10-18 5:16:19 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:16:19 CG: #iterations: 25, estimated error: 3.560782513e-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 ... 2024-10-17 0:48:3 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:3 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-10-18 5:16:19 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -714,18 +727,18 @@ "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 ... 2024-10-17 0:48:3 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n", - "T00 ERR ... 2024-10-17 0:48:3 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-10-17 0:48:3 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-10-17 0:48:3 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-10-17 0:48:3 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:3 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:48:3 CG: #iterations: 6, estimated error: 1.527283514e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-10-18 5:16:19 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:16:19 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 ... 2024-10-17 0:48:3 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:3 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-10-18 5:16:19 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -747,18 +760,18 @@ "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 ... 2024-10-17 0:48:4 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb\r\n", - "T00 ERR ... 2024-10-17 0:48:4 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-10-17 0:48:4 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-10-17 0:48:4 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-10-17 0:48:4 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:4 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:48:4 CG: #iterations: 6, estimated error: 2.170495882e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-10-18 5:16:19 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:16:19 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 ... 2024-10-17 0:48:4 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:4 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-10-18 5:16:19 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:19 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -815,7 +828,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -833,25 +846,20 @@ "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" ] }, @@ -882,10 +890,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:06.161427Z", - "iopub.status.busy": "2024-10-17T00:48:06.160916Z", - "iopub.status.idle": "2024-10-17T00:48:07.082235Z", - "shell.execute_reply": "2024-10-17T00:48:07.081613Z" + "iopub.execute_input": "2024-10-18T05:16:21.985672Z", + "iopub.status.busy": "2024-10-18T05:16:21.985470Z", + "iopub.status.idle": "2024-10-18T05:16:22.889583Z", + "shell.execute_reply": "2024-10-18T05:16:22.889005Z" } }, "outputs": [ @@ -900,7 +908,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... eanalyze\r\n", @@ -926,7 +934,8 @@ "... ... 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" + "... ... excited state e\r\n", + "... ... excited state h" ] }, { @@ -934,7 +943,7 @@ "output_type": "stream", "text": [ "\r\n", - "... ... excited state h" + "... ... excited state s" ] }, { @@ -942,7 +951,6 @@ "output_type": "stream", "text": [ "\r\n", - "... ... excited state s\r\n", "... ... excited state t" ] }, @@ -971,10 +979,10 @@ "execution_count": 11, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:07.085324Z", - "iopub.status.busy": "2024-10-17T00:48:07.084926Z", - "iopub.status.idle": "2024-10-17T00:48:07.196352Z", - "shell.execute_reply": "2024-10-17T00:48:07.195726Z" + "iopub.execute_input": "2024-10-18T05:16:22.892358Z", + "iopub.status.busy": "2024-10-18T05:16:22.892156Z", + "iopub.status.idle": "2024-10-18T05:16:23.003380Z", + "shell.execute_reply": "2024-10-18T05:16:23.002833Z" } }, "outputs": [ @@ -1008,10 +1016,10 @@ "execution_count": 12, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:07.199409Z", - "iopub.status.busy": "2024-10-17T00:48:07.199040Z", - "iopub.status.idle": "2024-10-17T00:48:07.309637Z", - "shell.execute_reply": "2024-10-17T00:48:07.309002Z" + "iopub.execute_input": "2024-10-18T05:16:23.006084Z", + "iopub.status.busy": "2024-10-18T05:16:23.005704Z", + "iopub.status.idle": "2024-10-18T05:16:23.115611Z", + "shell.execute_reply": "2024-10-18T05:16:23.115040Z" } }, "outputs": [ @@ -1064,10 +1072,10 @@ "execution_count": 13, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:07.312875Z", - "iopub.status.busy": "2024-10-17T00:48:07.312676Z", - "iopub.status.idle": "2024-10-17T00:48:08.431589Z", - "shell.execute_reply": "2024-10-17T00:48:08.430867Z" + "iopub.execute_input": "2024-10-18T05:16:23.118631Z", + "iopub.status.busy": "2024-10-18T05:16:23.118255Z", + "iopub.status.idle": "2024-10-18T05:16:24.229882Z", + "shell.execute_reply": "2024-10-18T05:16:24.229222Z" } }, "outputs": [ @@ -1082,7 +1090,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", @@ -1100,15 +1108,16 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n" + ".... \r\n", + "... eqm \r\n", + "... ... Writing job file: eqm.jobs" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "... eqm \r\n", - "... ... Writing job file: eqm.jobs with 1000 jobs\r\n", + " with 1000 jobs\r\n", "Changes have not been written to state file.\r\n" ] } @@ -1132,10 +1141,10 @@ "execution_count": 14, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:08.434598Z", - "iopub.status.busy": "2024-10-17T00:48:08.434414Z", - "iopub.status.idle": "2024-10-17T00:48:15.688457Z", - "shell.execute_reply": "2024-10-17T00:48:15.687920Z" + "iopub.execute_input": "2024-10-18T05:16:24.232901Z", + "iopub.status.busy": "2024-10-18T05:16:24.232593Z", + "iopub.status.idle": "2024-10-18T05:16:31.479433Z", + "shell.execute_reply": "2024-10-18T05:16:31.478920Z" } }, "outputs": [ @@ -1150,7 +1159,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", @@ -1168,17 +1177,16 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n", - "... eqm \r\n", - "MST ERR Job file = 'eqm.jobs', cache size = 1\r\n", - "MST ERR Initialize jobs from eqm.jobs" + ".... \r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\r\n", + "... eqm \r\n", + "MST ERR Job file = 'eqm.jobs', cache size = 1\r\n", + "MST ERR Initialize jobs from eqm.jobs\r\n", "MST ERR Registered 1000 jobs.\r\n", "T00 ERR ... Requesting next job" ] @@ -1190,7 +1198,7 @@ "\r\n", "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2024-10-17 0:48:9 Evaluating site 0\r\n", + "T00 ERR ... 2024-10-18 5:16:24 Evaluating site 0\r\n", "T00 ERR ... Running DFT" ] }, @@ -1216,8 +1224,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:11 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08\r\n", - "T00 ERR ... 2024-10-17 0:48:11 Calculating ESP at CHELPG grid points" + "T00 ERR ... 2024-10-18 5:16:26 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08\r\n", + "T00 ERR ... 2024-10-18 5:16:26 Calculating ESP at CHELPG grid points" ] }, { @@ -1225,8 +1233,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:12 Netcharge constrained to -0\r\n", - "T00 ERR ... Sum of fitted charges: -5.55112e-17\r\n", + "T00 ERR ... 2024-10-18 5:16:28 Netcharge constrained to -0\r\n", + "T00 ERR ... Sum of fitted charges: 1.38778e-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", @@ -1234,9 +1242,12 @@ "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 ... 2024-10-17 0:48:12 Finished evaluating site 0\r\n", + "T00 ERR ... 2024-10-18 5:16:28 Finished evaluating site 0\r\n", "T00 ERR ... Saving data to molecule_0.orb\r\n", - "T00 ERR ... Reporting job results" + "T00 ERR ... Reporting job results\r\n", + "\r\n", + "T00 ERR ... Requesting next job\r\n", + "T00 ERR ... Assign jobs from stack" ] }, { @@ -1244,11 +1255,8 @@ "output_type": "stream", "text": [ "\r\n", - "\r\n", - "T00 ERR ... Requesting next job\r\n", - "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 1\r\n", - "T00 ERR ... 2024-10-17 0:48:12 Evaluating site 1\r\n", + "T00 ERR ... 2024-10-18 5:16:28 Evaluating site 1\r\n", "T00 ERR ... Running DFT" ] }, @@ -1274,8 +1282,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:14 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n", - "T00 ERR ... 2024-10-17 0:48:14 Calculating ESP at CHELPG grid points" + "T00 ERR ... 2024-10-18 5:16:30 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n", + "T00 ERR ... 2024-10-18 5:16:30 Calculating ESP at CHELPG grid points" ] }, { @@ -1283,8 +1291,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:15 Netcharge constrained to -0\r\n", - "T00 ERR ... Sum of fitted charges: -2.77556e-16\r\n", + "T00 ERR ... 2024-10-18 5:16:31 Netcharge constrained to -0\r\n", + "T00 ERR ... Sum of fitted charges: -1.66533e-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", @@ -1292,7 +1300,7 @@ "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 ... 2024-10-17 0:48:15 Finished evaluating site 1\r\n", + "T00 ERR ... 2024-10-18 5:16:31 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", @@ -1350,10 +1358,10 @@ "execution_count": 15, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:15.691779Z", - "iopub.status.busy": "2024-10-17T00:48:15.691379Z", - "iopub.status.idle": "2024-10-17T00:48:15.802401Z", - "shell.execute_reply": "2024-10-17T00:48:15.801741Z" + "iopub.execute_input": "2024-10-18T05:16:31.482518Z", + "iopub.status.busy": "2024-10-18T05:16:31.482134Z", + "iopub.status.idle": "2024-10-18T05:16:31.592859Z", + "shell.execute_reply": "2024-10-18T05:16:31.592378Z" } }, "outputs": [ @@ -1406,10 +1414,10 @@ "execution_count": 16, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:15.805657Z", - "iopub.status.busy": "2024-10-17T00:48:15.805256Z", - "iopub.status.idle": "2024-10-17T00:48:16.767738Z", - "shell.execute_reply": "2024-10-17T00:48:16.767136Z" + "iopub.execute_input": "2024-10-18T05:16:31.595402Z", + "iopub.status.busy": "2024-10-18T05:16:31.595222Z", + "iopub.status.idle": "2024-10-18T05:16:32.577255Z", + "shell.execute_reply": "2024-10-18T05:16:32.576689Z" } }, "outputs": [ @@ -1424,7 +1432,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1442,7 +1450,13 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n", + ".... \r\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ "... iqm \r\n", "... ... Writing job file iqm.jobs" ] @@ -1473,10 +1487,10 @@ "execution_count": 17, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:16.770579Z", - "iopub.status.busy": "2024-10-17T00:48:16.770389Z", - "iopub.status.idle": "2024-10-17T00:48:17.018283Z", - "shell.execute_reply": "2024-10-17T00:48:17.017575Z" + "iopub.execute_input": "2024-10-18T05:16:32.580026Z", + "iopub.status.busy": "2024-10-18T05:16:32.579671Z", + "iopub.status.idle": "2024-10-18T05:16:32.825404Z", + "shell.execute_reply": "2024-10-18T05:16:32.824855Z" } }, "outputs": [], @@ -1497,10 +1511,10 @@ "execution_count": 18, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:17.021725Z", - "iopub.status.busy": "2024-10-17T00:48:17.021357Z", - "iopub.status.idle": "2024-10-17T00:48:22.835942Z", - "shell.execute_reply": "2024-10-17T00:48:22.835315Z" + "iopub.execute_input": "2024-10-18T05:16:32.828074Z", + "iopub.status.busy": "2024-10-18T05:16:32.827879Z", + "iopub.status.idle": "2024-10-18T05:16:38.615453Z", + "shell.execute_reply": "2024-10-18T05:16:38.614876Z" } }, "outputs": [ @@ -1515,7 +1529,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1562,7 +1576,7 @@ "text": [ "\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2024-10-17 0:48:18 Evaluating pair 0 [0:1] out of 21093\r\n", + "T00 ERR ... 2024-10-18 5:16:34 Evaluating pair 0 [0:1] out of 21093\r\n", "T00 ERR ... Running DFT" ] }, @@ -1592,7 +1606,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:21 Finished evaluating pair 0:1\r\n", + "T00 ERR ... 2024-10-18 5:16:37 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", @@ -1649,10 +1663,10 @@ "execution_count": 19, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:22.838964Z", - "iopub.status.busy": "2024-10-17T00:48:22.838734Z", - "iopub.status.idle": "2024-10-17T00:48:24.248666Z", - "shell.execute_reply": "2024-10-17T00:48:24.248073Z" + "iopub.execute_input": "2024-10-18T05:16:38.618107Z", + "iopub.status.busy": "2024-10-18T05:16:38.617911Z", + "iopub.status.idle": "2024-10-18T05:16:40.002420Z", + "shell.execute_reply": "2024-10-18T05:16:40.001785Z" } }, "outputs": [ @@ -1667,7 +1681,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1737,10 +1751,10 @@ "execution_count": 20, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:24.251628Z", - "iopub.status.busy": "2024-10-17T00:48:24.251257Z", - "iopub.status.idle": "2024-10-17T00:48:25.203874Z", - "shell.execute_reply": "2024-10-17T00:48:25.203264Z" + "iopub.execute_input": "2024-10-18T05:16:40.005537Z", + "iopub.status.busy": "2024-10-18T05:16:40.005221Z", + "iopub.status.idle": "2024-10-18T05:16:40.945981Z", + "shell.execute_reply": "2024-10-18T05:16:40.945408Z" } }, "outputs": [ @@ -1755,7 +1769,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... iexcitoncl\r\n", @@ -1803,10 +1817,10 @@ "execution_count": 21, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:25.206518Z", - "iopub.status.busy": "2024-10-17T00:48:25.206317Z", - "iopub.status.idle": "2024-10-17T00:48:25.317392Z", - "shell.execute_reply": "2024-10-17T00:48:25.316869Z" + "iopub.execute_input": "2024-10-18T05:16:40.948911Z", + "iopub.status.busy": "2024-10-18T05:16:40.948417Z", + "iopub.status.idle": "2024-10-18T05:16:41.059172Z", + "shell.execute_reply": "2024-10-18T05:16:41.058686Z" } }, "outputs": [ @@ -1848,10 +1862,10 @@ "execution_count": 22, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:25.320364Z", - "iopub.status.busy": "2024-10-17T00:48:25.320165Z", - "iopub.status.idle": "2024-10-17T00:48:27.946842Z", - "shell.execute_reply": "2024-10-17T00:48:27.946232Z" + "iopub.execute_input": "2024-10-18T05:16:41.062090Z", + "iopub.status.busy": "2024-10-18T05:16:41.061731Z", + "iopub.status.idle": "2024-10-18T05:16:43.641910Z", + "shell.execute_reply": "2024-10-18T05:16:43.641266Z" } }, "outputs": [ @@ -1866,7 +1880,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... iexcitoncl\r\n", @@ -1919,7 +1933,7 @@ "text": [ "\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2024-10-17 0:48:26 Evaluating pair 0 [0:2]\r\n", + "T00 ERR ... 2024-10-18 5:16:42 Evaluating pair 0 [0:2]\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job" @@ -1970,10 +1984,10 @@ "execution_count": 23, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:27.949865Z", - "iopub.status.busy": "2024-10-17T00:48:27.949477Z", - "iopub.status.idle": "2024-10-17T00:48:29.421565Z", - "shell.execute_reply": "2024-10-17T00:48:29.421024Z" + "iopub.execute_input": "2024-10-18T05:16:43.644989Z", + "iopub.status.busy": "2024-10-18T05:16:43.644525Z", + "iopub.status.idle": "2024-10-18T05:16:45.080218Z", + "shell.execute_reply": "2024-10-18T05:16:45.079584Z" } }, "outputs": [ @@ -1988,7 +2002,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... iexcitoncl\r\n", @@ -2006,13 +2020,7 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ + ".... \r\n", "... iexcitoncl " ] }, @@ -2051,10 +2059,10 @@ "execution_count": 24, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:29.424382Z", - "iopub.status.busy": "2024-10-17T00:48:29.424176Z", - "iopub.status.idle": "2024-10-17T00:48:30.212747Z", - "shell.execute_reply": "2024-10-17T00:48:30.212145Z" + "iopub.execute_input": "2024-10-18T05:16:45.083577Z", + "iopub.status.busy": "2024-10-18T05:16:45.083187Z", + "iopub.status.idle": "2024-10-18T05:16:45.863210Z", + "shell.execute_reply": "2024-10-18T05:16:45.862685Z" } }, "outputs": [ @@ -2069,7 +2077,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... ianalyze\r\n", @@ -2122,10 +2130,10 @@ "execution_count": 25, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:30.215634Z", - "iopub.status.busy": "2024-10-17T00:48:30.215444Z", - "iopub.status.idle": "2024-10-17T00:48:30.326708Z", - "shell.execute_reply": "2024-10-17T00:48:30.326107Z" + "iopub.execute_input": "2024-10-18T05:16:45.866042Z", + "iopub.status.busy": "2024-10-18T05:16:45.865674Z", + "iopub.status.idle": "2024-10-18T05:16:45.976837Z", + "shell.execute_reply": "2024-10-18T05:16:45.976255Z" } }, "outputs": [ @@ -2196,10 +2204,10 @@ "execution_count": 26, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:30.329540Z", - "iopub.status.busy": "2024-10-17T00:48:30.329149Z", - "iopub.status.idle": "2024-10-17T00:48:31.219630Z", - "shell.execute_reply": "2024-10-17T00:48:31.219098Z" + "iopub.execute_input": "2024-10-18T05:16:45.979721Z", + "iopub.status.busy": "2024-10-18T05:16:45.979416Z", + "iopub.status.idle": "2024-10-18T05:16:46.859523Z", + "shell.execute_reply": "2024-10-18T05:16:46.858950Z" } }, "outputs": [ @@ -2214,7 +2222,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -2269,10 +2277,10 @@ "execution_count": 27, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:48:31.222432Z", - "iopub.status.busy": "2024-10-17T00:48:31.222232Z", - "iopub.status.idle": "2024-10-17T00:49:11.504249Z", - "shell.execute_reply": "2024-10-17T00:49:11.503648Z" + "iopub.execute_input": "2024-10-18T05:16:46.862525Z", + "iopub.status.busy": "2024-10-18T05:16:46.862164Z", + "iopub.status.idle": "2024-10-18T05:17:27.036694Z", + "shell.execute_reply": "2024-10-18T05:17:27.036126Z" } }, "outputs": [ @@ -2287,7 +2295,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -2305,19 +2313,16 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n", - "... qmmm \r\n", - "MST ERR Job file = 'qmmm_jobs.xml', cache size = 8\r\n", - "MST ERR Initialize jobs from qmmm_jobs.xml" + ".... \r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\r\n", - "MST ERR Registered 3000 jobs.\r\n", - "T00 ERR ... Requesting next job" + "... qmmm \r\n", + "MST ERR Job file = 'qmmm_jobs.xml', cache size = 8\r\n", + "MST ERR Initialize jobs from qmmm_jobs.xml" ] }, { @@ -2325,7 +2330,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Assign jobs from stack" + "MST ERR Registered 3000 jobs.\r\n", + "T00 ERR ... Requesting next job" ] }, { @@ -2333,7 +2339,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Next job: ID = 0=> [ 0%] " + "T00 ERR ... Assign jobs from stack" ] }, { @@ -2341,30 +2347,38 @@ "output_type": "stream", "text": [ "\r\n", + "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]= -1.40701e+14\r\n", + "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -1.3974e+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 ... 2024-10-17 0:48:32 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n", - "T00 ERR ... 2024-10-17 0:48:32 --Inter Region SCF Iteration 1 of 50\r\n", - "T00 ERR ... 2024-10-17 0:48:32 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:48:32 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:32 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:16:48 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n", + "T00 ERR ... 2024-10-18 5:16:48 --Inter Region SCF Iteration 1 of 50\r\n", + "T00 ERR ... 2024-10-18 5:16:48 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:16:48 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:48 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:48:32 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:32 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:16:48 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:16:48 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 ... 2024-10-17 0:48:32 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:32 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:32 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-10-17 0:48:32 Smallest value of AOOverlap matrix is 0.0336407\r\n", - "T00 ERR ... 2024-10-17 0:48:32 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:32 Convergence Options:\r\n", + "T00 ERR ... 2024-10-18 5:16:48 Loaded DFT Basis Set 3-21G with 17 functions" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:16:48 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-10-18 5:16:48 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-10-18 5:16:48 Smallest value of AOOverlap matrix is 0.0336407\r\n", + "T00 ERR ... 2024-10-18 5:16:48 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:16:48 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", @@ -2374,10 +2388,10 @@ "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 ... 2024-10-17 0:48:32 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:48:32 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:32 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-10-17 0:48:32 1350 External sites\r\n", + "T00 ERR ... 2024-10-18 5:16:48 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:16:48 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:16:48 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-10-18 5:16:48 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", @@ -2437,12 +2451,19 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:32 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:32 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-10-17 0:48:32 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:32 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-10-17 0:48:32 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:48:32 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:16:48 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:16:48 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-10-18 5:16:48 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-10-18 5:16:48 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:16:48 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:16:48 Calculating atom density for C" ] }, { @@ -2450,7 +2471,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:33 Calculating atom density for H" + "T00 ERR ... 2024-10-18 5:16:49 Calculating atom density for H" ] }, { @@ -2458,10 +2479,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:33 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:16:49 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:33 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:16:49 Iteration 1 of 100" ] }, { @@ -2469,11 +2490,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:33 Total Energy -40.1570486273\r\n", - "T00 ERR ... 2024-10-17 0:48:33 DIIs error 0.219689889334\r\n", - "T00 ERR ... 2024-10-17 0:48:33 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.1570486273\r\n", + "T00 ERR ... 2024-10-18 5:16:49 DIIs error 0.219689889334\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:33 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:16:49 Iteration 2 of 100" ] }, { @@ -2481,11 +2502,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:33 Total Energy -40.1929958671\r\n", - "T00 ERR ... 2024-10-17 0:48:33 DIIs error 0.128777833988\r\n", - "T00 ERR ... 2024-10-17 0:48:33 Delta Etot -0.0359472398464\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.1929958671\r\n", + "T00 ERR ... 2024-10-18 5:16:49 DIIs error 0.128777833988\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Delta Etot -0.0359472398464\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:33 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:16:49 Iteration 3 of 100" ] }, { @@ -2493,11 +2514,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:33 Total Energy -40.209483865\r\n", - "T00 ERR ... 2024-10-17 0:48:33 DIIs error 0.0793411431108\r\n", - "T00 ERR ... 2024-10-17 0:48:33 Delta Etot -0.0164879978921\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.209483865\r\n", + "T00 ERR ... 2024-10-18 5:16:49 DIIs error 0.0793411431108\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Delta Etot -0.0164879978921\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:33 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:16:49 Iteration 4 of 100" ] }, { @@ -2505,11 +2526,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:33 Total Energy -40.2401676261\r\n", - "T00 ERR ... 2024-10-17 0:48:33 DIIs error 0.0296047735871\r\n", - "T00 ERR ... 2024-10-17 0:48:33 Delta Etot -0.03068376106\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.2401676261\r\n", + "T00 ERR ... 2024-10-18 5:16:49 DIIs error 0.0296047735871\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Delta Etot -0.03068376106\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:33 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:16:49 Iteration 5 of 100" ] }, { @@ -2517,11 +2538,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Total Energy -40.24006075\r\n", - "T00 ERR ... 2024-10-17 0:48:34 DIIs error 0.0311802824608\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Delta Etot 0.00010687603767\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.24006075\r\n", + "T00 ERR ... 2024-10-18 5:16:49 DIIs error 0.0311802824608\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Delta Etot 0.000106876037705\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:34 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:16:49 Iteration 6 of 100" ] }, { @@ -2529,11 +2550,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Total Energy -40.2424135955\r\n", - "T00 ERR ... 2024-10-17 0:48:34 DIIs error 0.000315586011665\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Delta Etot -0.00235284545865\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.2424135955\r\n", + "T00 ERR ... 2024-10-18 5:16:49 DIIs error 0.000315586011698\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Delta Etot -0.00235284545865\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:34 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:16:49 Iteration 7 of 100" ] }, { @@ -2541,11 +2562,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Total Energy -40.2424138448\r\n", - "T00 ERR ... 2024-10-17 0:48:34 DIIs error 2.08700287241e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Delta Etot -2.4928542075e-07\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.2424138448\r\n", + "T00 ERR ... 2024-10-18 5:16:49 DIIs error 2.08700286904e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Delta Etot -2.49285491805e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:34 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:16:49 Iteration 8 of 100" ] }, { @@ -2553,11 +2574,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Total Energy -40.242413845\r\n", - "T00 ERR ... 2024-10-17 0:48:34 DIIs error 1.08550543422e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Delta Etot -2.6223290206e-10\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.242413845\r\n", + "T00 ERR ... 2024-10-18 5:16:49 DIIs error 1.08550543074e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Delta Etot -2.62240007487e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:34 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:16:49 Iteration 9 of 100" ] }, { @@ -2565,11 +2586,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Total Energy -40.2424138454\r\n", - "T00 ERR ... 2024-10-17 0:48:34 DIIs error 3.00317800074e-06\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Delta Etot -4.09798417422e-10\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.2424138454\r\n", + "T00 ERR ... 2024-10-18 5:16:49 DIIs error 3.00317794354e-06\r\n", + "T00 ERR ... 2024-10-18 5:16:49 Delta Etot -4.09734468576e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:34 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:16:49 Iteration 10 of 100" ] }, { @@ -2577,11 +2598,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2024-10-17 0:48:34 DIIs error 8.25971399901e-07\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Delta Etot -3.22373239214e-11\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2024-10-18 5:16:50 DIIs error 8.25971390095e-07\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Delta Etot -3.22657456309e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:34 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:16:50 Iteration 11 of 100" ] }, { @@ -2589,13 +2610,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2024-10-17 0:48:34 DIIs error 1.31690164657e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Delta Etot -2.57927013081e-12\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Total Energy has converged to -2.57927013e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31690165e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Final Single Point Energy -40.2424138455 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Final Local Exc contribution -5.18435611699 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Final Non Local Ex contribution -1.63928269767 Ha\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2024-10-18 5:16:50 DIIs error 1.31691730638e-09\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Delta Etot -2.55084842138e-12\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Total Energy has converged to -2.55084842e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31691731e-09\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Final Single Point Energy -40.2424138455 Ha\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Final Local Exc contribution -5.18435611699 Ha\r\n", + "T00 ERR ... 2024-10-18 5:16:50 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", @@ -2615,23 +2636,14 @@ "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 ... 2024-10-17 0:48:34 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.00699744426794\r\n", "\t\t dy=0.00987002179615\r\n", "\t\t dz=-0.00920995433495\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-10-17 0:48:34 DFT calculation took 1.814000278 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Evaluating interaction between polarregion 1 and qmregion 0" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Starting Solving for classical polarization with 1380 degrees of freedom." + "T00 ERR ... 2024-10-18 5:16:50 DFT calculation took 1.805237314 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Evaluating interaction between polarregion 1 and qmregion 0" ] }, { @@ -2639,12 +2651,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:34 CG: #iterations: 6, estimated error: 2.00536304568e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:16:50 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 ... 2024-10-17 0:48:34 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-10-18 5:16:50 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -2653,23 +2667,21 @@ "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 ... 2024-10-17 0:48:34 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n", - "T00 ERR ... 2024-10-17 0:48:34 --Total Energy all regions -40.24211367\r\n", - "T00 ERR ... 2024-10-17 0:48:34 --Inter Region SCF Iteration 2 of 50\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n", + "T00 ERR ... 2024-10-18 5:16:50 --Total Energy all regions -40.24211367\r\n", + "T00 ERR ... 2024-10-18 5:16:50 --Inter Region SCF Iteration 2 of 50\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:16:50 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:16:50 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 ... 2024-10-17 0:48:34 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Loaded AUX Basis Set aux-def2-svp with 104 functions" + "T00 ERR ... H +29.6200 +0.7500 +6.2000" ] }, { @@ -2677,10 +2689,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:34 Convergence Options:\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:16:50 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", @@ -2690,10 +2704,10 @@ "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 ... 2024-10-17 0:48:34 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:48:34 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:34 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-10-17 0:48:34 1350 External sites\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:16:50 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:16:50 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-10-18 5:16:50 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", @@ -2753,10 +2767,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:35 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:35 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-10-17 0:48:35 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:35 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:16:50 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Using hybrid functional with alpha=0.25" ] }, { @@ -2764,8 +2777,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:35 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:48:35 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:16:50 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:16:50 Calculating atom density for C" ] }, { @@ -2773,7 +2787,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:35 Calculating atom density for H" + "T00 ERR ... 2024-10-18 5:16:51 Calculating atom density for H" ] }, { @@ -2781,10 +2795,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:35 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:16:51 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:35 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:16:51 Iteration 1 of 100" ] }, { @@ -2792,11 +2806,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:35 Total Energy -40.1612611508\r\n", - "T00 ERR ... 2024-10-17 0:48:35 DIIs error 0.219710694807\r\n", - "T00 ERR ... 2024-10-17 0:48:35 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:16:51 Total Energy -40.1612611508\r\n", + "T00 ERR ... 2024-10-18 5:16:51 DIIs error 0.219710694807\r\n", + "T00 ERR ... 2024-10-18 5:16:51 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:35 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:16:51 Iteration 2 of 100" ] }, { @@ -2804,11 +2818,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.1972265256\r\n", - "T00 ERR ... 2024-10-17 0:48:36 DIIs error 0.128786956338\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Delta Etot -0.0359653748476\r\n", + "T00 ERR ... 2024-10-18 5:16:51 Total Energy -40.1972265256\r\n", + "T00 ERR ... 2024-10-18 5:16:51 DIIs error 0.128786956338\r\n", + "T00 ERR ... 2024-10-18 5:16:51 Delta Etot -0.0359653748476\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:36 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:16:51 Iteration 3 of 100" ] }, { @@ -2816,11 +2830,18 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2137233083\r\n", - "T00 ERR ... 2024-10-17 0:48:36 DIIs error 0.0793434828999\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Delta Etot -0.0164967826908\r\n", + "T00 ERR ... 2024-10-18 5:16:51 Total Energy -40.2137233083" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:16:51 DIIs error 0.0793434828999\r\n", + "T00 ERR ... 2024-10-18 5:16:51 Delta Etot -0.0164967826907\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:36 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:16:51 Iteration 4 of 100" ] }, { @@ -2828,11 +2849,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2444216105\r\n", - "T00 ERR ... 2024-10-17 0:48:36 DIIs error 0.0296179574865\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Delta Etot -0.0306983021702\r\n", + "T00 ERR ... 2024-10-18 5:16:51 Total Energy -40.2444216105\r\n", + "T00 ERR ... 2024-10-18 5:16:51 DIIs error 0.0296179574865\r\n", + "T00 ERR ... 2024-10-18 5:16:51 Delta Etot -0.0306983021702\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:36 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:16:51 Iteration 5 of 100" ] }, { @@ -2840,11 +2861,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2443154623\r\n", - "T00 ERR ... 2024-10-17 0:48:36 DIIs error 0.0311898024755\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Delta Etot 0.000106148163283\r\n", + "T00 ERR ... 2024-10-18 5:16:51 Total Energy -40.2443154623\r\n", + "T00 ERR ... 2024-10-18 5:16:51 DIIs error 0.0311898024755\r\n", + "T00 ERR ... 2024-10-18 5:16:51 Delta Etot 0.000106148163297\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:36 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:16:51 Iteration 6 of 100" ] }, { @@ -2852,11 +2873,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2466692301\r\n", - "T00 ERR ... 2024-10-17 0:48:36 DIIs error 0.000313153880558\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Delta Etot -0.00235376778972\r\n", + "T00 ERR ... 2024-10-18 5:16:51 Total Energy -40.2466692301\r\n", + "T00 ERR ... 2024-10-18 5:16:51 DIIs error 0.000313153880633\r\n", + "T00 ERR ... 2024-10-18 5:16:51 Delta Etot -0.00235376778966\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:36 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:16:51 Iteration 7 of 100" ] }, { @@ -2864,11 +2885,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2466694754\r\n", - "T00 ERR ... 2024-10-17 0:48:36 DIIs error 2.08661333623e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Delta Etot -2.4532625531e-07\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Total Energy -40.2466694754\r\n", + "T00 ERR ... 2024-10-18 5:16:52 DIIs error 2.08661333252e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Delta Etot -2.45326262416e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:36 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:16:52 Iteration 8 of 100" ] }, { @@ -2876,11 +2897,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2466694757\r\n", - "T00 ERR ... 2024-10-17 0:48:36 DIIs error 1.08473658677e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Delta Etot -2.62843968812e-10\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Total Energy -40.2466694757\r\n", + "T00 ERR ... 2024-10-18 5:16:52 DIIs error 1.0847365852e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Delta Etot -2.62900812231e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:36 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:16:52 Iteration 9 of 100" ] }, { @@ -2888,11 +2909,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2466694761\r\n", - "T00 ERR ... 2024-10-17 0:48:36 DIIs error 3.00633340908e-06\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Delta Etot -4.08725497891e-10\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Total Energy -40.2466694761\r\n", + "T00 ERR ... 2024-10-18 5:16:52 DIIs error 3.0063333776e-06\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Delta Etot -4.08824973874e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:36 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:16:52 Iteration 10 of 100" ] }, { @@ -2900,11 +2921,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2466694761\r\n", - "T00 ERR ... 2024-10-17 0:48:36 DIIs error 8.27826947985e-07\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Delta Etot -3.25641735799e-11\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Total Energy -40.2466694761\r\n", + "T00 ERR ... 2024-10-18 5:16:52 DIIs error 8.27826923115e-07\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Delta Etot -3.2507330161e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:36 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:16:52 Iteration 11 of 100" ] }, { @@ -2912,13 +2933,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2466694761\r\n", - "T00 ERR ... 2024-10-17 0:48:36 DIIs error 1.32055497061e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Delta Etot -2.48689957516e-12\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Total Energy has converged to -2.48689958e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32055497e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Final Single Point Energy -40.2466694761 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Final Local Exc contribution -5.18438664646 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Final Non Local Ex contribution -1.63929070408 Ha\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Total Energy -40.2466694761\r\n", + "T00 ERR ... 2024-10-18 5:16:52 DIIs error 1.32054366415e-09\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Delta Etot -2.44426701101e-12\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Total Energy has converged to -2.44426701e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32054366e-09\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Final Single Point Energy -40.2466694761 Ha\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Final Local Exc contribution -5.18438664646 Ha\r\n", + "T00 ERR ... 2024-10-18 5:16:52 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", @@ -2938,14 +2959,14 @@ "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 ... 2024-10-17 0:48:36 Electric Dipole is[e*bohr]:\r\n", - "\t\t dx=0.00685376198586\r\n", - "\t\t dy=0.00923445963331\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Electric Dipole is[e*bohr]:\r\n", + "\t\t dx=0.00685376198585\r\n", + "\t\t dy=0.00923445963329\r\n", "\t\t dz=-0.00815833189802\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-10-17 0:48:36 DFT calculation took 1.818596979 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:36 Evaluating interaction between polarregion 1 and qmregion 0" + "T00 ERR ... 2024-10-18 5:16:52 DFT calculation took 1.802814071 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Evaluating interaction between polarregion 1 and qmregion 0" ] }, { @@ -2953,14 +2974,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:48:37 CG: #iterations: 2, estimated error: 3.22550455168e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:16:52 CG: #iterations: 2, estimated error: 3.22550455169e-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 ... 2024-10-17 0:48:37 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Writing checkpoint to checkpoint_iter_2.hdf5" + "T00 ERR ... 2024-10-18 5:16:52 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Writing checkpoint to checkpoint_iter_2.hdf5" ] }, { @@ -2969,21 +2990,22 @@ "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 ... 2024-10-17 0:48:37 Region:polarregion 1 is converged deltaE=1.091127553e-07\r\n", - "T00 ERR ... 2024-10-17 0:48:37 --Total Energy all regions -40.24636919\r\n", - "T00 ERR ... 2024-10-17 0:48:37 --Inter Region SCF Iteration 3 of 50\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Region:polarregion 1 is converged deltaE=1.091127553e-07\r\n", + "T00 ERR ... 2024-10-18 5:16:52 --Total Energy all regions -40.24636919\r\n", + "T00 ERR ... 2024-10-18 5:16:52 --Inter Region SCF Iteration 3 of 50\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:16:52 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:16:52 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" + "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Loaded DFT Basis Set 3-21G with 17 functions" ] }, { @@ -2991,12 +3013,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Convergence Options:\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:16:52 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", @@ -3006,10 +3027,10 @@ "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 ... 2024-10-17 0:48:37 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:48:37 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:37 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-10-17 0:48:37 1350 External sites\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:16:52 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:16:52 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-10-18 5:16:52 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 +0.0023 -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", @@ -3069,9 +3090,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-10-18 5:16:52 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -3079,9 +3101,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:48:37 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:16:52 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:16:52 Calculating atom density for C" ] }, { @@ -3089,7 +3110,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Calculating atom density for H" + "T00 ERR ... 2024-10-18 5:16:53 Calculating atom density for H" ] }, { @@ -3097,10 +3118,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:38 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:16:53 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:38 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:16:53 Iteration 1 of 100" ] }, { @@ -3108,11 +3129,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.1612759261\r\n", - "T00 ERR ... 2024-10-17 0:48:38 DIIs error 0.219710748579\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:16:53 Total Energy -40.1612759261\r\n", + "T00 ERR ... 2024-10-18 5:16:53 DIIs error 0.219710748579\r\n", + "T00 ERR ... 2024-10-18 5:16:53 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:38 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:16:53 Iteration 2 of 100" ] }, { @@ -3120,11 +3141,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.197241349\r\n", - "T00 ERR ... 2024-10-17 0:48:38 DIIs error 0.128786978886\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Delta Etot -0.0359654229423\r\n", + "T00 ERR ... 2024-10-18 5:16:53 Total Energy -40.197241349\r\n", + "T00 ERR ... 2024-10-18 5:16:53 DIIs error 0.128786978886\r\n", + "T00 ERR ... 2024-10-18 5:16:53 Delta Etot -0.0359654229422\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:38 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:16:53 Iteration 3 of 100" ] }, { @@ -3132,11 +3153,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.2137381549\r\n", - "T00 ERR ... 2024-10-17 0:48:38 DIIs error 0.079343488077\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Delta Etot -0.0164968058627\r\n", + "T00 ERR ... 2024-10-18 5:16:53 Total Energy -40.2137381549\r\n", + "T00 ERR ... 2024-10-18 5:16:53 DIIs error 0.079343488077\r\n", + "T00 ERR ... 2024-10-18 5:16:53 Delta Etot -0.0164968058628\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:38 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:16:53 Iteration 4 of 100" ] }, { @@ -3144,11 +3165,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.2444364958\r\n", - "T00 ERR ... 2024-10-17 0:48:38 DIIs error 0.0296179019705\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Delta Etot -0.030698340932\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Total Energy -40.2444364958\r\n", + "T00 ERR ... 2024-10-18 5:16:54 DIIs error 0.0296179019705\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Delta Etot -0.030698340932\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:38 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:16:54 Iteration 5 of 100" ] }, { @@ -3156,11 +3177,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.2443303494\r\n", - "T00 ERR ... 2024-10-17 0:48:38 DIIs error 0.0311897389336\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Delta Etot 0.000106146392646\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Total Energy -40.2443303494\r\n", + "T00 ERR ... 2024-10-18 5:16:54 DIIs error 0.0311897389336\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Delta Etot 0.000106146392682\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:38 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:16:54 Iteration 6 of 100" ] }, { @@ -3168,11 +3189,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.2466841197\r\n", - "T00 ERR ... 2024-10-17 0:48:38 DIIs error 0.000313148403345\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Delta Etot -0.00235377025962\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Total Energy -40.2466841197\r\n", + "T00 ERR ... 2024-10-18 5:16:54 DIIs error 0.000313148403355\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Delta Etot -0.00235377025959\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:38 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:16:54 Iteration 7 of 100" ] }, { @@ -3180,11 +3201,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.246684365\r\n", - "T00 ERR ... 2024-10-17 0:48:38 DIIs error 2.0866117055e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Delta Etot -2.45316719827e-07\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Total Energy -40.246684365\r\n", + "T00 ERR ... 2024-10-18 5:16:54 DIIs error 2.08661170716e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Delta Etot -2.45316741143e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:38 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:16:54 Iteration 8 of 100" ] }, { @@ -3192,11 +3213,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.2466843652\r\n", - "T00 ERR ... 2024-10-17 0:48:38 DIIs error 1.08473724825e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Delta Etot -2.62801336248e-10\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Total Energy -40.2466843652\r\n", + "T00 ERR ... 2024-10-18 5:16:54 DIIs error 1.08473724927e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Delta Etot -2.62815547103e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:38 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:16:54 Iteration 9 of 100" ] }, { @@ -3204,11 +3225,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.2466843657\r\n", - "T00 ERR ... 2024-10-17 0:48:38 DIIs error 3.0065768842e-06\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Delta Etot -4.08874711866e-10\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Total Energy -40.2466843657\r\n", + "T00 ERR ... 2024-10-18 5:16:54 DIIs error 3.00657688583e-06\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Delta Etot -4.08867606438e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:38 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:16:54 Iteration 10 of 100" ] }, { @@ -3216,11 +3237,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.2466843657\r\n", - "T00 ERR ... 2024-10-17 0:48:38 DIIs error 8.27926690247e-07\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Delta Etot -3.24718030242e-11\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Total Energy -40.2466843657\r\n", + "T00 ERR ... 2024-10-18 5:16:54 DIIs error 8.27926688028e-07\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Delta Etot -3.24646975969e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:38 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:16:54 Iteration 11 of 100" ] }, { @@ -3228,13 +3249,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.2466843657\r\n", - "T00 ERR ... 2024-10-17 0:48:38 DIIs error 1.32048276618e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Delta Etot -2.45847786573e-12\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Total Energy has converged to -2.45847787e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32048277e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Final Single Point Energy -40.2466843657 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Final Local Exc contribution -5.18438673299 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Final Non Local Ex contribution -1.6392907273 Ha\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Total Energy -40.2466843657\r\n", + "T00 ERR ... 2024-10-18 5:16:54 DIIs error 1.32046463086e-09\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Delta Etot -2.42295072894e-12\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Total Energy has converged to -2.42295073e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32046463e-09\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Final Single Point Energy -40.2466843657 Ha\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Final Local Exc contribution -5.18438673299 Ha\r\n", + "T00 ERR ... 2024-10-18 5:16:54 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", @@ -3254,14 +3275,14 @@ "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 ... 2024-10-17 0:48:38 Electric Dipole is[e*bohr]:\r\n", - "\t\t dx=0.00684943426421\r\n", - "\t\t dy=0.00921442548663\r\n", + "T00 ERR ... 2024-10-18 5:16:54 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 ... 2024-10-17 0:48:38 DFT calculation took 1.813859806 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:38 Evaluating interaction between polarregion 1 and qmregion 0" + "T00 ERR ... 2024-10-18 5:16:54 DFT calculation took 1.819603394 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Evaluating interaction between polarregion 1 and qmregion 0" ] }, { @@ -3269,14 +3290,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:48:39 CG: #iterations: 0, estimated error: 1.83589513054e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:16:54 CG: #iterations: 0, estimated error: 1.83589513004e-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 ... 2024-10-17 0:48:39 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Writing checkpoint to checkpoint_iter_3.hdf5" + "T00 ERR ... 2024-10-18 5:16:54 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Writing checkpoint to checkpoint_iter_3.hdf5" ] }, { @@ -3284,10 +3305,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is converged deltaE=-1.488956953e-05 RMS Dmat=2.039532387e-06 MaxDmat=1.056655172e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Region:polarregion 1 is converged deltaE=2.832850552e-12\r\n", - "T00 ERR ... 2024-10-17 0:48:39 --Total Energy all regions -40.24638408\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Job converged after 3 iterations.\r\n", + "T00 ERR ... Region:qmregion 0 is converged deltaE=-1.488956949e-05 RMS Dmat=2.039532386e-06 MaxDmat=1.056655171e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Region:polarregion 1 is converged deltaE=2.832842244e-12\r\n", + "T00 ERR ... 2024-10-18 5:16:54 --Total Energy all regions -40.24638408\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Job converged after 3 iterations.\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", @@ -3305,26 +3326,26 @@ "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 ... 2024-10-17 0:48:39 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n", - "T00 ERR ... 2024-10-17 0:48:39 --Inter Region SCF Iteration 1 of 50\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n", + "T00 ERR ... 2024-10-18 5:16:54 --Inter Region SCF Iteration 1 of 50\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:54 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:16:54 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:16:54 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 ... 2024-10-17 0:48:39 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Convergence Options:\r\n", + "T00 ERR ... 2024-10-18 5:16:55 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-10-18 5:16:55 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-10-18 5:16:55 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-10-18 5:16:55 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-10-18 5:16:55 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:16:55 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", @@ -3334,10 +3355,10 @@ "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 ... 2024-10-17 0:48:39 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:48:39 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:39 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-10-17 0:48:39 1350 External sites\r\n", + "T00 ERR ... 2024-10-18 5:16:55 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:16:55 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:16:55 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-10-18 5:16:55 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", @@ -3397,12 +3418,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:48:39 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:16:55 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:16:55 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-10-18 5:16:55 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-10-18 5:16:55 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-10-18 5:16:55 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:16:55 Calculating atom density for C" ] }, { @@ -3410,7 +3431,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Calculating atom density for H" + "T00 ERR ... 2024-10-18 5:16:55 Calculating atom density for H" ] }, { @@ -3418,10 +3439,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:40 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:16:55 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:40 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:16:55 Iteration 1 of 100" ] }, { @@ -3429,11 +3450,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Total Energy -40.1570486273\r\n", - "T00 ERR ... 2024-10-17 0:48:40 DIIs error 0.219689889334\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.1570486273\r\n", + "T00 ERR ... 2024-10-18 5:16:56 DIIs error 0.219689889334\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:40 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:16:56 Iteration 2 of 100" ] }, { @@ -3441,11 +3462,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Total Energy -40.1929958671\r\n", - "T00 ERR ... 2024-10-17 0:48:40 DIIs error 0.128777833988\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Delta Etot -0.0359472398464\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.1929958671\r\n", + "T00 ERR ... 2024-10-18 5:16:56 DIIs error 0.128777833988\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Delta Etot -0.0359472398464\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:40 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:16:56 Iteration 3 of 100" ] }, { @@ -3453,19 +3474,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Total Energy -40.209483865\r\n", - "T00 ERR ... 2024-10-17 0:48:40 DIIs error 0.0793411431108\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Delta Etot -0.016487997892\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.209483865\r\n", + "T00 ERR ... 2024-10-18 5:16:56 DIIs error 0.0793411431108\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Delta Etot -0.0164879978921\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:40 Iteration 4 of 100" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Total Energy -40.2401676261" + "T00 ERR ... 2024-10-18 5:16:56 Iteration 4 of 100" ] }, { @@ -3473,10 +3486,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:40 DIIs error 0.0296047735871\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Delta Etot -0.03068376106\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.2401676261\r\n", + "T00 ERR ... 2024-10-18 5:16:56 DIIs error 0.0296047735871\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Delta Etot -0.03068376106\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:40 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:16:56 Iteration 5 of 100" ] }, { @@ -3484,11 +3498,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Total Energy -40.24006075\r\n", - "T00 ERR ... 2024-10-17 0:48:40 DIIs error 0.0311802824608\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Delta Etot 0.000106876037727\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.24006075\r\n", + "T00 ERR ... 2024-10-18 5:16:56 DIIs error 0.0311802824608\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Delta Etot 0.000106876037691\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:40 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:16:56 Iteration 6 of 100" ] }, { @@ -3496,11 +3510,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Total Energy -40.2424135955\r\n", - "T00 ERR ... 2024-10-17 0:48:40 DIIs error 0.000315586011701\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Delta Etot -0.00235284545876\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.2424135955\r\n", + "T00 ERR ... 2024-10-18 5:16:56 DIIs error 0.000315586011746\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Delta Etot -0.00235284545865\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:40 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:16:56 Iteration 7 of 100" ] }, { @@ -3508,11 +3522,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Total Energy -40.2424138448\r\n", - "T00 ERR ... 2024-10-17 0:48:40 DIIs error 2.08700287239e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Delta Etot -2.49285427856e-07\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.2424138448\r\n", + "T00 ERR ... 2024-10-18 5:16:56 DIIs error 2.08700287062e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Delta Etot -2.49285470488e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:40 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:16:56 Iteration 8 of 100" ] }, { @@ -3520,11 +3534,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Total Energy -40.242413845\r\n", - "T00 ERR ... 2024-10-17 0:48:40 DIIs error 1.08550543445e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:40 Delta Etot -2.62183164068e-10\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.242413845\r\n", + "T00 ERR ... 2024-10-18 5:16:56 DIIs error 1.08550543267e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Delta Etot -2.62218691205e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:40 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:16:56 Iteration 9 of 100" ] }, { @@ -3532,11 +3546,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Total Energy -40.2424138454\r\n", - "T00 ERR ... 2024-10-17 0:48:41 DIIs error 3.00317796864e-06\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Delta Etot -4.09769995713e-10\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.2424138454\r\n", + "T00 ERR ... 2024-10-18 5:16:56 DIIs error 3.00317797755e-06\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Delta Etot -4.0977710114e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:41 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:16:56 Iteration 10 of 100" ] }, { @@ -3544,11 +3558,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2024-10-17 0:48:41 DIIs error 8.25971400528e-07\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Delta Etot -3.22586402035e-11\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2024-10-18 5:16:56 DIIs error 8.25971365284e-07\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Delta Etot -3.22160076394e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:41 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:16:56 Iteration 11 of 100" ] }, { @@ -3556,13 +3570,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2024-10-17 0:48:41 DIIs error 1.31692411458e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Delta Etot -2.58637555817e-12\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Total Energy has converged to -2.58637556e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692411e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Final Single Point Energy -40.2424138455 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Final Local Exc contribution -5.18435611699 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Final Non Local Ex contribution -1.63928269767 Ha\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2024-10-18 5:16:56 DIIs error 1.31692104039e-09\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Delta Etot -2.59348098552e-12\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Total Energy has converged to -2.59348099e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692104e-09\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Final Single Point Energy -40.2424138455 Ha\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Final Local Exc contribution -5.18435611699 Ha\r\n", + "T00 ERR ... 2024-10-18 5:16:56 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", @@ -3582,24 +3596,17 @@ "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 ... 2024-10-17 0:48:41 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.00699744426793\r\n", - "\t\t dy=0.00987002179615\r\n", + "\t\t dy=0.00987002179614\r\n", "\t\t dz=-0.00920995433495\r\n", - "T00 ERR ... Writing result to temp.orb" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:48:41 DFT calculation took 1.802020553 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:41 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:48:41 GW level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:48:41 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... Writing result to temp.orb\r\n", + "T00 ERR ... 2024-10-18 5:16:56 DFT calculation took 1.820912968 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:16:56 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:16:56 GW level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:16:56 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-10-17 0:48:41 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-10-18 5:16:56 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", @@ -3614,22 +3621,21 @@ "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 ... 2024-10-17 0:48:41 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-10-17 0:48:41 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-10-18 5:16:56 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:16:56 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 ... 2024-10-17 0:48:41 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:48:41 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:48:41 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:16:56 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:16:56 Calculated Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -3637,10 +3643,18 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-10-17 0:48:41 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-10-18 5:16:56 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-10-18 5:16:56 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -3667,8 +3681,8 @@ "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 ... 2024-10-17 0:48:41 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-10-17 0:48:41 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:16:56 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-10-18 5:16:56 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", @@ -3687,23 +3701,23 @@ "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 ... 2024-10-17 0:48:41 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:41 GW calculation took 0.131327808 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:41 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:48:41 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:48:41 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:48:41 0 20 \t 1.31e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:41 1 35 \t 1.50e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:41 2 50 \t 8.18e-04 \t 20.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:41 3 61 \t 7.36e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:48:41-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:41- Davidson ran for 0.007712846secs.\r\n", - "T00 ERR ... 2024-10-17 0:48:41-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-10-18 5:16:56 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:16:56 GW calculation took 0.12958154 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:16:56 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:16:56 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:16:56 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:16:56 0 20 \t 1.31e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:16:56 1 35 \t 1.50e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:16:56 2 50 \t 8.18e-04 \t 20.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:16:56 3 61 \t 7.36e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:16:56-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:16:56- Davidson ran for 0.007517517secs.\r\n", + "T00 ERR ... 2024-10-18 5:16:56-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:16:56 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", @@ -3726,23 +3740,23 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 10 Omega = +14.350510850863 eV lamdba = +86.41 nm = +22.8512 = -8.5007\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:41 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:41 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:48:41 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:48:41 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:48:41 0 20 \t 1.27e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:41 1 35 \t 1.28e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:41 2 50 \t 9.49e-04 \t 50.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:41 3 60 \t 3.43e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:48:41-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:41- Davidson ran for 0.007795591secs.\r\n", - "T00 ERR ... 2024-10-17 0:48:41-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-10-18 5:16:56 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:16:56 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:16:56 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:16:56 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:16:56 0 20 \t 1.27e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:16:56 1 35 \t 1.28e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:16:56 2 50 \t 9.49e-04 \t 50.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:16:56 3 60 \t 3.43e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:16:56-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:16:56- Davidson ran for 0.007751747secs.\r\n", + "T00 ERR ... 2024-10-18 5:16:56-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:16:56 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 ... S = 1 Omega = +13.885549497859 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", "T00 ERR ... HOMO-0 -> LUMO+0 : 99.6%\r\n", "T00 ERR ... \r\n", @@ -3765,24 +3779,31 @@ "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 ... 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 ... 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 ... 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 = +16.009228355992 eV lamdba = +77.46 nm = +23.1898 = +2.2410 = -9.4215\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.9436 dy = -0.9034 dz = +0.5293 |d|^2 = +1.9867 f = +0.7792\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9436 dy = +0.9034 dz = -0.5293 |d|^2 = +1.9867 f = +0.7792\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 60.0%\r\n", "T00 ERR ... \r\n", "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 ... 2024-10-17 0:48:41 BSE calculation took 0.018101153 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:41 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-10-18 5:16:56 BSE calculation took 0.017777531 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:16:56 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 ... 2024-10-17 0:48:41 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:56 Evaluating interaction between polarregion 1 and qmregion 0" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -3791,14 +3812,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:48:41 CG: #iterations: 6, estimated error: 2.1616342707e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:16:57 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 ... 2024-10-17 0:48:41 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-10-18 5:16:57 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -3807,27 +3828,27 @@ "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 ... 2024-10-17 0:48:41 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n", - "T00 ERR ... 2024-10-17 0:48:41 --Total Energy all regions -39.73109965\r\n", - "T00 ERR ... 2024-10-17 0:48:41 --Inter Region SCF Iteration 2 of 50\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n", + "T00 ERR ... 2024-10-18 5:16:57 --Total Energy all regions -39.73109965\r\n", + "T00 ERR ... 2024-10-18 5:16:57 --Inter Region SCF Iteration 2 of 50\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:16:57 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:16:57 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 ... 2024-10-17 0:48:41 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Convergence Options:\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:16:57 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", @@ -3837,10 +3858,10 @@ "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 ... 2024-10-17 0:48:41 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:48:41 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:41 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-10-17 0:48:41 1350 External sites\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:16:57 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:16:57 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-10-18 5:16:57 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 +0.0058 -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", @@ -3900,12 +3921,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:48:41 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:16:57 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:16:57 Calculating atom density for C" ] }, { @@ -3913,7 +3934,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:42 Calculating atom density for H" + "T00 ERR ... 2024-10-18 5:16:58 Calculating atom density for H" ] }, { @@ -3921,10 +3942,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:42 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:16:58 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:42 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:16:58 Iteration 1 of 100" ] }, { @@ -3932,11 +3953,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:42 Total Energy -40.14677432\r\n", - "T00 ERR ... 2024-10-17 0:48:42 DIIs error 0.219658442692\r\n", - "T00 ERR ... 2024-10-17 0:48:42 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:16:58 Total Energy -40.14677432\r\n", + "T00 ERR ... 2024-10-18 5:16:58 DIIs error 0.219658442692\r\n", + "T00 ERR ... 2024-10-18 5:16:58 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:42 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:16:58 Iteration 2 of 100" ] }, { @@ -3944,11 +3965,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:42 Total Energy -40.1826940559\r\n", - "T00 ERR ... 2024-10-17 0:48:42 DIIs error 0.128764565669\r\n", - "T00 ERR ... 2024-10-17 0:48:42 Delta Etot -0.0359197359127\r\n", + "T00 ERR ... 2024-10-18 5:16:58 Total Energy -40.1826940559\r\n", + "T00 ERR ... 2024-10-18 5:16:58 DIIs error 0.128764565669\r\n", + "T00 ERR ... 2024-10-18 5:16:58 Delta Etot -0.0359197359127\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:42 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:16:58 Iteration 3 of 100" ] }, { @@ -3956,11 +3977,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.1991688244\r\n", - "T00 ERR ... 2024-10-17 0:48:43 DIIs error 0.079338018363\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Delta Etot -0.0164747684454\r\n", + "T00 ERR ... 2024-10-18 5:16:58 Total Energy -40.1991688244\r\n", + "T00 ERR ... 2024-10-18 5:16:58 DIIs error 0.079338018363\r\n", + "T00 ERR ... 2024-10-18 5:16:58 Delta Etot -0.0164747684455\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:43 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:16:58 Iteration 4 of 100" ] }, { @@ -3968,11 +3989,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.2298305277\r\n", - "T00 ERR ... 2024-10-17 0:48:43 DIIs error 0.0296198858708\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Delta Etot -0.030661703319\r\n", + "T00 ERR ... 2024-10-18 5:16:58 Total Energy -40.2298305277\r\n", + "T00 ERR ... 2024-10-18 5:16:58 DIIs error 0.0296198858708\r\n", + "T00 ERR ... 2024-10-18 5:16:58 Delta Etot -0.030661703319\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:43 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:16:58 Iteration 5 of 100" ] }, { @@ -3980,11 +4001,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.2297226299\r\n", - "T00 ERR ... 2024-10-17 0:48:43 DIIs error 0.0311999755746\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Delta Etot 0.000107897781845\r\n", + "T00 ERR ... 2024-10-18 5:16:58 Total Energy -40.2297226299\r\n", + "T00 ERR ... 2024-10-18 5:16:58 DIIs error 0.0311999755746\r\n", + "T00 ERR ... 2024-10-18 5:16:58 Delta Etot 0.000107897781838\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:43 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:16:58 Iteration 6 of 100" ] }, { @@ -3992,11 +4013,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.232074057\r\n", - "T00 ERR ... 2024-10-17 0:48:43 DIIs error 0.000319005894105\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Delta Etot -0.00235142707852\r\n", + "T00 ERR ... 2024-10-18 5:16:58 Total Energy -40.232074057\r\n", + "T00 ERR ... 2024-10-18 5:16:58 DIIs error 0.000319005894105\r\n", + "T00 ERR ... 2024-10-18 5:16:58 Delta Etot -0.0023514270785\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:43 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:16:58 Iteration 7 of 100" ] }, { @@ -4004,11 +4025,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.2320743119\r\n", - "T00 ERR ... 2024-10-17 0:48:43 DIIs error 2.08042243881e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Delta Etot -2.54917402742e-07\r\n", + "T00 ERR ... 2024-10-18 5:16:58 Total Energy -40.2320743119\r\n", + "T00 ERR ... 2024-10-18 5:16:58 DIIs error 2.08042243887e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:58 Delta Etot -2.54917381426e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:43 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:16:58 Iteration 8 of 100" ] }, { @@ -4016,11 +4037,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.2320743122\r\n", - "T00 ERR ... 2024-10-17 0:48:43 DIIs error 1.08535260352e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Delta Etot -2.55056420428e-10\r\n", + "T00 ERR ... 2024-10-18 5:16:58 Total Energy -40.2320743122\r\n", + "T00 ERR ... 2024-10-18 5:16:58 DIIs error 1.0853526039e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:58 Delta Etot -2.55099052993e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:43 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:16:58 Iteration 9 of 100" ] }, { @@ -4028,11 +4049,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.2320743126\r\n", - "T00 ERR ... 2024-10-17 0:48:43 DIIs error 3.02455658612e-06\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Delta Etot -4.09151823533e-10\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Total Energy -40.2320743126\r\n", + "T00 ERR ... 2024-10-18 5:16:59 DIIs error 3.02455658105e-06\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Delta Etot -4.09173139815e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:43 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:16:59 Iteration 10 of 100" ] }, { @@ -4040,19 +4061,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.2320743126\r\n", - "T00 ERR ... 2024-10-17 0:48:43 DIIs error 8.29597278942e-07\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Delta Etot -3.26920712723e-11\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Total Energy -40.2320743126\r\n", + "T00 ERR ... 2024-10-18 5:16:59 DIIs error 8.29597289139e-07\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Delta Etot -3.26991766997e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:43 Iteration 11 of 100" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.2320743126" + "T00 ERR ... 2024-10-18 5:16:59 Iteration 11 of 100" ] }, { @@ -4060,12 +4073,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:43 DIIs error 1.36676135919e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Delta Etot -2.65032440439e-12\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Total Energy has converged to -2.6503244e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36676136e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Final Single Point Energy -40.2320743126 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Final Local Exc contribution -5.1843025672 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Final Non Local Ex contribution -1.63926814108 Ha\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Total Energy -40.2320743126\r\n", + "T00 ERR ... 2024-10-18 5:16:59 DIIs error 1.3667582009e-09\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Delta Etot -2.6147972676e-12\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Total Energy has converged to -2.61479727e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3667582e-09\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Final Single Point Energy -40.2320743126 Ha\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Final Local Exc contribution -5.1843025672 Ha\r\n", + "T00 ERR ... 2024-10-18 5:16:59 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", @@ -4085,17 +4099,17 @@ "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 ... 2024-10-17 0:48:43 Electric Dipole is[e*bohr]:\r\n", - "\t\t dx=0.0112734632169\r\n", - "\t\t dy=0.0290091967915\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Electric Dipole is[e*bohr]:\r\n", + "\t\t dx=0.011273463217\r\n", + "\t\t dy=0.0290091967914\r\n", "\t\t dz=-0.0123141534073\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-10-17 0:48:43 DFT calculation took 1.812391457 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:43 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:48:43 GW level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:48:43 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-10-18 5:16:59 DFT calculation took 1.807837138 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:16:59 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:16:59 GW level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:16:59 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-10-17 0:48:43 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-10-18 5:16:59 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", @@ -4110,22 +4124,29 @@ "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 ... 2024-10-17 0:48:43 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-10-17 0:48:43 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-10-18 5:16:59 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:16:59 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 ... 2024-10-17 0:48:43 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:48:43 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:48:43 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:16:59 DFT data was created by xtp" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:16:59 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:16:59 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -4133,10 +4154,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-10-17 0:48:43 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-10-18 5:16:59 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-10-18 5:16:59 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -4163,8 +4184,8 @@ "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 ... 2024-10-17 0:48:43 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-10-17 0:48:43 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:16:59 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-10-18 5:16:59 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", @@ -4183,23 +4204,23 @@ "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 ... 2024-10-17 0:48:43 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:43 GW calculation took 0.131145518 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:43 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:48:43 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:48:43 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:48:43 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:43 1 35 \t 1.45e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:43 2 50 \t 8.75e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:43 3 62 \t 3.03e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:48:43-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:43- Davidson ran for 0.007536436secs.\r\n", - "T00 ERR ... 2024-10-17 0:48:43-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-10-18 5:16:59 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:16:59 GW calculation took 0.143539017 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:16:59 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:16:59 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:16:59 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:16:59 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:16:59 1 35 \t 1.45e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:16:59 2 50 \t 8.75e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:16:59 3 62 \t 3.03e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:16:59-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:16:59- Davidson ran for 0.00745528secs.\r\n", + "T00 ERR ... 2024-10-18 5:16:59-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:16:59 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", @@ -4223,21 +4244,21 @@ "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 ... 2024-10-17 0:48:43 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:43 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:48:43 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:48:43 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:48:43 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:43 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:43 2 50 \t 9.29e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:43 3 61 \t 3.27e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:48:43-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:43- Davidson ran for 0.008141404secs.\r\n", - "T00 ERR ... 2024-10-17 0:48:43-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-10-18 5:16:59 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:16:59 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:16:59 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:16:59 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:16:59 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:16:59 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:16:59 2 50 \t 9.29e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:16:59 3 61 \t 3.27e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:16:59-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:16:59- Davidson ran for 0.008165045secs.\r\n", + "T00 ERR ... 2024-10-18 5:16:59-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:16:59 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", @@ -4255,33 +4276,33 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1529 dy = -0.0502 dz = +0.0252 |d|^2 = +0.0265 f = +0.0095\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 72.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 5 Omega = +14.603053905138 eV lamdba = +84.91 nm = +22.7986 = +0.2993 = -8.4949\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0385 dy = -0.1014 dz = -0.1684 |d|^2 = +0.0401 f = +0.0144\r\n", + "T00 ERR ... S = 5 Omega = +14.603053905139 eV lamdba = +84.91 nm = +22.7986 = +0.2993 = -8.4949\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0385 dy = +0.1014 dz = +0.1684 |d|^2 = +0.0401 f = +0.0144\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 56.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +14.628354968692 eV lamdba = +84.77 nm = +22.8413 = +0.2732 = -8.4861\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0961 dy = +0.0026 dz = -0.0759 |d|^2 = +0.0150 f = +0.0054\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0961 dy = -0.0026 dz = +0.0759 |d|^2 = +0.0150 f = +0.0054\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 7 Omega = +14.982533297410 eV lamdba = +82.76 nm = +22.8486 = +0.7042 = -8.5702\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0429 dy = -0.0570 dz = -0.0722 |d|^2 = +0.0103 f = +0.0038\r\n", + "T00 ERR ... S = 7 Omega = +14.982533297411 eV lamdba = +82.76 nm = +22.8486 = +0.7042 = -8.5702\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0429 dy = +0.0570 dz = +0.0722 |d|^2 = +0.0103 f = +0.0038\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.000944926913 eV lamdba = +82.66 nm = +22.8816 = +0.6835 = -8.5641\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0296 dy = +0.0511 dz = -0.0238 |d|^2 = +0.0041 f = +0.0015\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0296 dy = -0.0511 dz = +0.0238 |d|^2 = +0.0041 f = +0.0015\r\n", "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 = +16.029823152365 eV lamdba = +77.36 nm = +23.2244 = +2.2960 = -9.4906\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 ... 2024-10-17 0:48:43 BSE calculation took 0.018281247 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:43 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-10-18 5:16:59 BSE calculation took 0.018231676 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:16:59 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:43 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -4290,14 +4311,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:48:44 CG: #iterations: 6, estimated error: 2.17453665036e-05\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:16:59 CG: #iterations: 6, estimated error: 2.17453665036e-05\r\n", "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 ... 2024-10-17 0:48:44 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Writing checkpoint to checkpoint_iter_2.hdf5" + "T00 ERR ... 2024-10-18 5:16:59 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Writing checkpoint to checkpoint_iter_2.hdf5" ] }, { @@ -4306,27 +4327,27 @@ "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 ... 2024-10-17 0:48:44 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n", - "T00 ERR ... 2024-10-17 0:48:44 --Total Energy all regions -39.72152455\r\n", - "T00 ERR ... 2024-10-17 0:48:44 --Inter Region SCF Iteration 3 of 50\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n", + "T00 ERR ... 2024-10-18 5:16:59 --Total Energy all regions -39.72152455\r\n", + "T00 ERR ... 2024-10-18 5:16:59 --Inter Region SCF Iteration 3 of 50\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:16:59 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:16:59 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 ... 2024-10-17 0:48:44 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Convergence Options:\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:16:59 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", @@ -4336,10 +4357,10 @@ "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 ... 2024-10-17 0:48:44 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:48:44 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:44 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-10-17 0:48:44 1350 External sites\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:16:59 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:16:59 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-10-18 5:16:59 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 +0.0076 -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", @@ -4399,12 +4420,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:48:44 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:16:59 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Using hybrid functional with alpha=0.25" ] }, { @@ -4412,7 +4430,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Calculating atom density for H" + "T00 ERR ... 2024-10-18 5:16:59 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:16:59 Calculating atom density for C" ] }, { @@ -4420,10 +4440,18 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:45 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:17:0 Calculating atom density for H" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:17:0 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:45 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:17:0 Iteration 1 of 100" ] }, { @@ -4431,11 +4459,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.1461104361\r\n", - "T00 ERR ... 2024-10-17 0:48:45 DIIs error 0.219657090107\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:17:0 Total Energy -40.1461104361\r\n", + "T00 ERR ... 2024-10-18 5:17:0 DIIs error 0.219657090107\r\n", + "T00 ERR ... 2024-10-18 5:17:0 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:45 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:17:0 Iteration 2 of 100" ] }, { @@ -4443,11 +4471,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.1820291538\r\n", - "T00 ERR ... 2024-10-17 0:48:45 DIIs error 0.128764191557\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Delta Etot -0.0359187177227\r\n", + "T00 ERR ... 2024-10-18 5:17:0 Total Energy -40.1820291538\r\n", + "T00 ERR ... 2024-10-18 5:17:0 DIIs error 0.128764191557\r\n", + "T00 ERR ... 2024-10-18 5:17:0 Delta Etot -0.0359187177227\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:45 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:17:0 Iteration 3 of 100" ] }, { @@ -4455,11 +4483,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.1985034856\r\n", - "T00 ERR ... 2024-10-17 0:48:45 DIIs error 0.0793380177009\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Delta Etot -0.016474331752\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.1985034856\r\n", + "T00 ERR ... 2024-10-18 5:17:1 DIIs error 0.0793380177009\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Delta Etot -0.0164743317519\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:45 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:17:1 Iteration 4 of 100" ] }, { @@ -4467,11 +4495,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.2291644176\r\n", - "T00 ERR ... 2024-10-17 0:48:45 DIIs error 0.0296232169398\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Delta Etot -0.0306609320061\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.2291644176\r\n", + "T00 ERR ... 2024-10-18 5:17:1 DIIs error 0.0296232169398\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Delta Etot -0.0306609320061\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:45 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:17:1 Iteration 5 of 100" ] }, { @@ -4479,11 +4507,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.2290565164\r\n", - "T00 ERR ... 2024-10-17 0:48:45 DIIs error 0.0312032228138\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Delta Etot 0.000107901128743\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.2290565164\r\n", + "T00 ERR ... 2024-10-18 5:17:1 DIIs error 0.0312032228138\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Delta Etot 0.000107901128757\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:45 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:17:1 Iteration 6 of 100" ] }, { @@ -4491,11 +4519,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.2314078768\r\n", - "T00 ERR ... 2024-10-17 0:48:45 DIIs error 0.000319032567229\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Delta Etot -0.00235136040767\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.2314078768\r\n", + "T00 ERR ... 2024-10-18 5:17:1 DIIs error 0.000319032567217\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Delta Etot -0.00235136040772\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:45 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:17:1 Iteration 7 of 100" ] }, { @@ -4503,11 +4531,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.2314081318\r\n", - "T00 ERR ... 2024-10-17 0:48:45 DIIs error 2.06134471772e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Delta Etot -2.54969236835e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.2314081318\r\n", + "T00 ERR ... 2024-10-18 5:17:1 DIIs error 2.06134471893e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Delta Etot -2.54969236835e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:45 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:17:1 Iteration 8 of 100" ] }, { @@ -4515,11 +4543,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.2314081321\r\n", - "T00 ERR ... 2024-10-17 0:48:45 DIIs error 1.08375740216e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Delta Etot -2.4862600867e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.2314081321\r\n", + "T00 ERR ... 2024-10-18 5:17:1 DIIs error 1.08375740304e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Delta Etot -2.48590481533e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:45 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:17:1 Iteration 9 of 100" ] }, { @@ -4527,11 +4555,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.2314081325\r\n", - "T00 ERR ... 2024-10-17 0:48:45 DIIs error 3.25965787192e-06\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Delta Etot -3.98721056172e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.2314081325\r\n", + "T00 ERR ... 2024-10-18 5:17:1 DIIs error 3.25965789751e-06\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Delta Etot -3.98756583309e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:45 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:17:1 Iteration 10 of 100" ] }, { @@ -4539,11 +4567,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.2314081325\r\n", - "T00 ERR ... 2024-10-17 0:48:45 DIIs error 8.8868825373e-07\r\n", - "T00 ERR ... 2024-10-17 0:48:45 Delta Etot -3.91153776036e-11\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.2314081325\r\n", + "T00 ERR ... 2024-10-18 5:17:1 DIIs error 8.88688269636e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Delta Etot -3.91082721762e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:45 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:17:1 Iteration 11 of 100" ] }, { @@ -4551,13 +4579,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Total Energy -40.2314081325\r\n", - "T00 ERR ... 2024-10-17 0:48:46 DIIs error 1.37595469064e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Delta Etot -2.83506551568e-12\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Total Energy has converged to -2.83506552e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37595469e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Final Single Point Energy -40.2314081325 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Final Local Exc contribution -5.18429843973 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Final Non Local Ex contribution -1.63926687355 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.2314081325\r\n", + "T00 ERR ... 2024-10-18 5:17:1 DIIs error 1.37597294195e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Delta Etot -2.84217094304e-12\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Total Energy has converged to -2.84217094e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37597294e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Final Single Point Energy -40.2314081325 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Final Local Exc contribution -5.18429843973 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:1 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", @@ -4577,17 +4605,24 @@ "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 ... 2024-10-17 0:48:46 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-10-18 5:17:1 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 ... 2024-10-17 0:48:46 DFT calculation took 1.804982773 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:46 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:48:46 GW level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:48:46 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:1 DFT calculation took 1.811265371 seconds." + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:17:1 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:1 GW level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:1 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-10-17 0:48:46 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:1 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", @@ -4602,29 +4637,22 @@ "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 ... 2024-10-17 0:48:46 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-10-17 0:48:46 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-10-18 5:17:1 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:1 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 ... 2024-10-17 0:48:46 DFT data was created by xtp" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:48:46 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:48:46 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:17:1 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:1 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:1 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -4632,10 +4660,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-10-17 0:48:46 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-10-18 5:17:1 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-10-18 5:17:1 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -4662,8 +4690,8 @@ "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 ... 2024-10-17 0:48:46 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-10-17 0:48:46 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:1 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-10-18 5:17:1 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", @@ -4682,27 +4710,27 @@ "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 ... 2024-10-17 0:48:46 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:46 GW calculation took 0.131922279 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:46 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:48:46 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:48:46 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:48:46 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:46 1 35 \t 1.43e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:46 2 50 \t 8.71e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:46 3 62 \t 2.86e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:48:46-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:46- Davidson ran for 0.007339266secs.\r\n", - "T00 ERR ... 2024-10-17 0:48:46-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-10-18 5:17:1 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:1 GW calculation took 0.143943854 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:1 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:1 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:1 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:1 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:1 1 35 \t 1.43e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:1 2 50 \t 8.71e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:1 3 62 \t 2.86e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:1-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:1- Davidson ran for 0.007208757secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:1-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:1 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", - "T00 ERR ... T = 2 Omega = +11.766167613176 eV lamdba = +105.39 nm = +22.9570 = -11.1909\r\n", + "T00 ERR ... T = 2 Omega = +11.766167613177 eV lamdba = +105.39 nm = +22.9570 = -11.1909\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 3 Omega = +11.816411199883 eV lamdba = +104.94 nm = +22.4167 = -10.6003\r\n", "T00 ERR ... \r\n", @@ -4717,28 +4745,28 @@ "T00 ERR ... T = 8 Omega = +14.135966276687 eV lamdba = +87.72 nm = +22.7404 = -8.6044\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 72.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 9 Omega = +14.222665296471 eV lamdba = +87.18 nm = +22.8412 = -8.6185\r\n", + "T00 ERR ... T = 9 Omega = +14.222665296472 eV lamdba = +87.18 nm = +22.8412 = -8.6185\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 10 Omega = +14.366470176068 eV lamdba = +86.31 nm = +22.8589 = -8.4924\r\n", + "T00 ERR ... T = 10 Omega = +14.366470176069 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 ... 2024-10-17 0:48:46 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:46 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:48:46 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:48:46 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:48:46 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:46 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:46 2 50 \t 9.31e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:46 3 61 \t 3.33e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:48:46-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:46- Davidson ran for 0.008173194secs.\r\n", - "T00 ERR ... 2024-10-17 0:48:46-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-10-18 5:17:1 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:1 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:1 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:1 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:1 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:1 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:1 2 50 \t 9.31e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:1 3 61 \t 3.33e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:1-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:1- Davidson ran for 0.008190162secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:1-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", - "T00 ERR ... S = 1 Omega = +13.844365793552 eV lamdba = +89.57 nm = +21.2221 = +0.9871 = -8.3648\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", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.8%\r\n", "T00 ERR ... \r\n", @@ -4750,37 +4778,37 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6219 dy = -0.2945 dz = +0.6416 |d|^2 = +0.8850 f = +0.3027\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 4 Omega = +14.556199454884 eV lamdba = +85.19 nm = +22.7280 = +0.3296 = -8.5013\r\n", + "T00 ERR ... S = 4 Omega = +14.556199454885 eV lamdba = +85.19 nm = +22.7280 = +0.3296 = -8.5013\r\n", "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 = +14.601670280806 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 ... 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 = +14.987794406127 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", + "T00 ERR ... S = 8 Omega = +15.009516911839 eV lamdba = +82.61 nm = +22.8976 = +0.6730 = -8.5611\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0278 dy = +0.0470 dz = -0.0334 |d|^2 = +0.0041 f = +0.0015\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 66.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 9 Omega = +16.000038454809 eV lamdba = +77.50 nm = +23.1718 = +2.1983 = -9.3700\r\n", + "T00 ERR ... S = 9 Omega = +16.000038454810 eV lamdba = +77.50 nm = +23.1718 = +2.1983 = -9.3700\r\n", "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 = +16.031040524095 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 ... 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 ... 2024-10-17 0:48:46 BSE calculation took 0.018031037 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:46 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-10-18 5:17:1 BSE calculation took 0.017908267 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:1 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:1 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -4789,21 +4817,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Evaluating interaction between polarregion 1 and staticregion 2" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:48:46 CG: #iterations: 5, estimated error: 3.94306387929e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:17:2 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 ... 2024-10-17 0:48:46 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Writing checkpoint to checkpoint_iter_3.hdf5" + "T00 ERR ... 2024-10-18 5:17:2 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Writing checkpoint to checkpoint_iter_3.hdf5" ] }, { @@ -4812,34 +4833,27 @@ "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 ... 2024-10-17 0:48:46 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n", - "T00 ERR ... 2024-10-17 0:48:46 --Total Energy all regions -39.72103533\r\n", - "T00 ERR ... 2024-10-17 0:48:46 --Inter Region SCF Iteration 4 of 50\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n", + "T00 ERR ... 2024-10-18 5:17:2 --Total Energy all regions -39.72103533\r\n", + "T00 ERR ... 2024-10-18 5:17:2 --Inter Region SCF Iteration 4 of 50\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:2 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:2 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" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Convergence Options:\r\n", + "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:2 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", @@ -4849,10 +4863,10 @@ "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 ... 2024-10-17 0:48:46 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:48:46 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:46 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-10-17 0:48:46 1350 External sites\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:17:2 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:2 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-10-18 5:17:2 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", @@ -4912,9 +4926,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-10-18 5:17:2 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:17:2 Calculating atom density for C" ] }, { @@ -4922,9 +4939,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:48:46 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:17:3 Calculating atom density for H" ] }, { @@ -4932,18 +4947,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:47 Calculating atom density for H" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:48:47 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:17:3 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:47 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:17:3 Iteration 1 of 100" ] }, { @@ -4951,11 +4958,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:47 Total Energy -40.1458598207\r\n", - "T00 ERR ... 2024-10-17 0:48:47 DIIs error 0.219656742681\r\n", - "T00 ERR ... 2024-10-17 0:48:47 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.1458598207\r\n", + "T00 ERR ... 2024-10-18 5:17:3 DIIs error 0.219656742681\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:47 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:17:3 Iteration 2 of 100" ] }, { @@ -4963,11 +4970,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:47 Total Energy -40.18177831\r\n", - "T00 ERR ... 2024-10-17 0:48:47 DIIs error 0.128764129509\r\n", - "T00 ERR ... 2024-10-17 0:48:47 Delta Etot -0.0359184893321\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.18177831\r\n", + "T00 ERR ... 2024-10-18 5:17:3 DIIs error 0.128764129509\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Delta Etot -0.0359184893321\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:47 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:17:3 Iteration 3 of 100" ] }, { @@ -4975,11 +4982,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:47 Total Energy -40.1982525566\r\n", - "T00 ERR ... 2024-10-17 0:48:47 DIIs error 0.0793380371981\r\n", - "T00 ERR ... 2024-10-17 0:48:47 Delta Etot -0.0164742465678\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.1982525566\r\n", + "T00 ERR ... 2024-10-18 5:17:3 DIIs error 0.0793380371981\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Delta Etot -0.0164742465678\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:47 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:17:3 Iteration 4 of 100" ] }, { @@ -4987,11 +4994,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:47 Total Energy -40.2289133259\r\n", - "T00 ERR ... 2024-10-17 0:48:47 DIIs error 0.0296216588801\r\n", - "T00 ERR ... 2024-10-17 0:48:47 Delta Etot -0.0306607692472\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.2289133259\r\n", + "T00 ERR ... 2024-10-18 5:17:3 DIIs error 0.0296216588801\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Delta Etot -0.0306607692472\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:47 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:17:3 Iteration 5 of 100" ] }, { @@ -4999,11 +5006,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:47 Total Energy -40.2288054327\r\n", - "T00 ERR ... 2024-10-17 0:48:47 DIIs error 0.0312016728405\r\n", - "T00 ERR ... 2024-10-17 0:48:47 Delta Etot 0.000107893193842\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.2288054327\r\n", + "T00 ERR ... 2024-10-18 5:17:3 DIIs error 0.0312016728405\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Delta Etot 0.000107893193842\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:47 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:17:3 Iteration 6 of 100" ] }, { @@ -5011,11 +5018,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Total Energy -40.2311567742\r\n", - "T00 ERR ... 2024-10-17 0:48:48 DIIs error 0.000318998771135\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Delta Etot -0.00235134156112\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.2311567742\r\n", + "T00 ERR ... 2024-10-18 5:17:3 DIIs error 0.000318998771132\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Delta Etot -0.00235134156115\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:48 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:17:3 Iteration 7 of 100" ] }, { @@ -5023,11 +5030,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Total Energy -40.2311570292\r\n", - "T00 ERR ... 2024-10-17 0:48:48 DIIs error 2.05176369871e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Delta Etot -2.54942086997e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.2311570292\r\n", + "T00 ERR ... 2024-10-18 5:17:3 DIIs error 2.05176369479e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Delta Etot -2.54942115419e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:48 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:17:3 Iteration 8 of 100" ] }, { @@ -5035,11 +5042,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Total Energy -40.2311570294\r\n", - "T00 ERR ... 2024-10-17 0:48:48 DIIs error 1.08288602686e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Delta Etot -2.45719888881e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.2311570294\r\n", + "T00 ERR ... 2024-10-18 5:17:3 DIIs error 1.08288602081e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Delta Etot -2.45712783453e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:48 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:17:3 Iteration 9 of 100" ] }, { @@ -5047,11 +5054,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Total Energy -40.2311570298\r\n", - "T00 ERR ... 2024-10-17 0:48:48 DIIs error 3.38123576717e-06\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Delta Etot -3.93676202748e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.2311570298\r\n", + "T00 ERR ... 2024-10-18 5:17:3 DIIs error 3.38123568623e-06\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Delta Etot -3.93612253902e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:48 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:17:3 Iteration 10 of 100" ] }, { @@ -5059,11 +5066,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Total Energy -40.2311570298\r\n", - "T00 ERR ... 2024-10-17 0:48:48 DIIs error 9.0155882002e-07\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Delta Etot -4.23057144872e-11\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.2311570298\r\n", + "T00 ERR ... 2024-10-18 5:17:3 DIIs error 9.01558775509e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:3 Delta Etot -4.23128199145e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:48 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:17:3 Iteration 11 of 100" ] }, { @@ -5071,13 +5078,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Total Energy -40.2311570298\r\n", - "T00 ERR ... 2024-10-17 0:48:48 DIIs error 1.37150355102e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Delta Etot -2.8492763704e-12\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Total Energy has converged to -2.84927637e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37150355e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Final Single Point Energy -40.2311570298 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Final Local Exc contribution -5.1842972773 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Final Non Local Ex contribution -1.63926650414 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Total Energy -40.2311570298\r\n", + "T00 ERR ... 2024-10-18 5:17:4 DIIs error 1.37148094737e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Delta Etot -2.89190893454e-12\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Total Energy has converged to -2.89190893e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37148095e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Final Single Point Energy -40.2311570298 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Final Local Exc contribution -5.1842972773 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:4 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", @@ -5097,17 +5104,17 @@ "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 ... 2024-10-17 0:48:48 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-10-18 5:17:4 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 ... 2024-10-17 0:48:48 DFT calculation took 1.805993147 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:48 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:48:48 GW level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:48:48 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:4 DFT calculation took 1.806806043 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:4 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:4 GW level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:4 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-10-17 0:48:48 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:4 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", @@ -5122,18 +5129,29 @@ "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 ... 2024-10-17 0:48:48 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-10-17 0:48:48 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-10-18 5:17:4 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:4 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 ... 2024-10-17 0:48:48 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Loaded Auxbasis Set aux-def2-svp" + "T00 ERR ... 2024-10-18 5:17:4 DFT data was created by xtp" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:4 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:4 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -5141,10 +5159,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:48:48 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:48:48 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:17:4 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-10-18 5:17:4 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -5152,10 +5170,6 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-10-17 0:48:48 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215499 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", @@ -5175,8 +5189,8 @@ "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 ... 2024-10-17 0:48:48 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-10-17 0:48:48 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:4 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-10-18 5:17:4 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", @@ -5195,23 +5209,23 @@ "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 ... 2024-10-17 0:48:48 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:48 GW calculation took 0.131339003 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:48 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:48:48 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:48:48 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:48:48 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:48 1 35 \t 1.42e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:48 2 50 \t 8.66e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:48 3 62 \t 2.83e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:48:48-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:48- Davidson ran for 0.007601319secs.\r\n", - "T00 ERR ... 2024-10-17 0:48:48-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-10-18 5:17:4 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:4 GW calculation took 0.139887836 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:4 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:4 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:4 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:4 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:4 1 35 \t 1.42e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:4 2 50 \t 8.66e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:4 3 62 \t 2.83e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:4-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:4- Davidson ran for 0.007378385secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:4-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.596180714271 eV lamdba = +106.93 nm = +22.8066 = -11.2105\r\n", "T00 ERR ... \r\n", @@ -5234,29 +5248,22 @@ "T00 ERR ... \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 ... " - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:48 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:48:48 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:48:48 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:48:48 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:48 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:48 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:48 3 61 \t 3.36e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:48:48-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:48- Davidson ran for 0.012040187secs.\r\n", - "T00 ERR ... 2024-10-17 0:48:48-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Solved BSE for singlets \r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2024-10-18 5:17:4 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:4 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:4 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:4 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:4 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:4 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:4 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:4 3 61 \t 3.36e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:4-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:4- Davidson ran for 0.008041813secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:4-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:4 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", @@ -5266,7 +5273,7 @@ "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 ... S = 3 Omega = +13.964478239547 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 ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", @@ -5275,11 +5282,11 @@ "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", @@ -5294,13 +5301,13 @@ "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 ... 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 ... 2024-10-17 0:48:48 BSE calculation took 0.022222391 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:48 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-10-18 5:17:4 BSE calculation took 0.017964844 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:4 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -5309,8 +5316,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:48 Starting Solving for classical polarization with 1380 degrees of freedom." + "T00 ERR ... 2024-10-18 5:17:4 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:17:4 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 ... 2024-10-18 5:17:4 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Writing checkpoint to checkpoint_iter_4.hdf5" ] }, { @@ -5318,12 +5331,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:49 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 ... 2024-10-17 0:48:49 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Writing checkpoint to checkpoint_iter_4.hdf5" + "T00 ERR ... Region:qmregion 0 is not converged deltaE=0.0001281011348 RMS Dmat=0.006202998419 MaxDmat=0.03552164256" ] }, { @@ -5331,35 +5339,27 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=0.0001281011347 RMS Dmat=0.006202998419 MaxDmat=0.03552164256\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Region:polarregion 1 is not converged deltaE=6.721389319e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:49 --Total Energy all regions -39.72084001\r\n", - "T00 ERR ... 2024-10-17 0:48:49 --Inter Region SCF Iteration 5 of 50\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Region:polarregion 1 is not converged deltaE=6.721389319e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:4 --Total Energy all regions -39.72084001\r\n", + "T00 ERR ... 2024-10-18 5:17:4 --Inter Region SCF Iteration 5 of 50\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:4 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:4 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 ... 2024-10-17 0:48:49 Loaded DFT Basis Set 3-21G with 17 functions" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Convergence Options:\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:4 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", @@ -5369,10 +5369,10 @@ "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 ... 2024-10-17 0:48:49 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:48:49 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:49 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-10-17 0:48:49 1350 External sites\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:17:4 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:4 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-10-18 5:17:4 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 +0.0087 +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", @@ -5432,10 +5432,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:17:4 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Using hybrid functional with alpha=0.25" ] }, { @@ -5443,8 +5442,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:17:4 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:17:4 Calculating atom density for C" ] }, { @@ -5452,7 +5452,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:49 Calculating atom density for H" + "T00 ERR ... 2024-10-18 5:17:5 Calculating atom density for H" ] }, { @@ -5460,10 +5460,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:50 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:17:5 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:50 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:17:5 Iteration 1 of 100" ] }, { @@ -5471,11 +5471,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.1457508062\r\n", - "T00 ERR ... 2024-10-17 0:48:50 DIIs error 0.219656634866\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:17:5 Total Energy -40.1457508062\r\n", + "T00 ERR ... 2024-10-18 5:17:5 DIIs error 0.219656634866\r\n", + "T00 ERR ... 2024-10-18 5:17:5 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:50 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:17:5 Iteration 2 of 100" ] }, { @@ -5483,11 +5483,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.1816692356\r\n", - "T00 ERR ... 2024-10-17 0:48:50 DIIs error 0.128764122054\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Delta Etot -0.0359184293979\r\n", + "T00 ERR ... 2024-10-18 5:17:5 Total Energy -40.1816692356\r\n", + "T00 ERR ... 2024-10-18 5:17:5 DIIs error 0.128764122054\r\n", + "T00 ERR ... 2024-10-18 5:17:5 Delta Etot -0.0359184293979\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:50 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:17:5 Iteration 3 of 100" ] }, { @@ -5495,11 +5495,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.1981434648\r\n", - "T00 ERR ... 2024-10-17 0:48:50 DIIs error 0.0793380500478\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Delta Etot -0.016474229221\r\n", + "T00 ERR ... 2024-10-18 5:17:5 Total Energy -40.1981434648\r\n", + "T00 ERR ... 2024-10-18 5:17:5 DIIs error 0.0793380500478\r\n", + "T00 ERR ... 2024-10-18 5:17:5 Delta Etot -0.016474229221\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:50 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:17:5 Iteration 4 of 100" ] }, { @@ -5507,11 +5507,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.2288041953\r\n", - "T00 ERR ... 2024-10-17 0:48:50 DIIs error 0.0296202360613\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Delta Etot -0.0306607304652\r\n", + "T00 ERR ... 2024-10-18 5:17:5 Total Energy -40.2288041953\r\n", + "T00 ERR ... 2024-10-18 5:17:5 DIIs error 0.0296202360613\r\n", + "T00 ERR ... 2024-10-18 5:17:5 Delta Etot -0.0306607304651\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:50 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:17:5 Iteration 5 of 100" ] }, { @@ -5519,11 +5519,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.2286963076\r\n", - "T00 ERR ... 2024-10-17 0:48:50 DIIs error 0.0312002643586\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Delta Etot 0.00010788767608\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Total Energy -40.2286963076\r\n", + "T00 ERR ... 2024-10-18 5:17:6 DIIs error 0.0312002643586\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Delta Etot 0.000107887676009\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:50 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:17:6 Iteration 6 of 100" ] }, { @@ -5531,11 +5531,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.2310476427\r\n", - "T00 ERR ... 2024-10-17 0:48:50 DIIs error 0.000318973655837\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Delta Etot -0.00235133507847\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Total Energy -40.2310476427\r\n", + "T00 ERR ... 2024-10-18 5:17:6 DIIs error 0.000318973655867\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Delta Etot -0.00235133507844\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:50 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:17:6 Iteration 7 of 100" ] }, { @@ -5543,11 +5543,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.2310478976\r\n", - "T00 ERR ... 2024-10-17 0:48:50 DIIs error 2.04716167516e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Delta Etot -2.54919811482e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Total Energy -40.2310478976\r\n", + "T00 ERR ... 2024-10-18 5:17:6 DIIs error 2.04716167327e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Delta Etot -2.54919832798e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:50 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:17:6 Iteration 8 of 100" ] }, { @@ -5555,11 +5555,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.2310478978\r\n", - "T00 ERR ... 2024-10-17 0:48:50 DIIs error 1.08244856266e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Delta Etot -2.44284592554e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Total Energy -40.2310478978\r\n", + "T00 ERR ... 2024-10-18 5:17:6 DIIs error 1.08244856138e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Delta Etot -2.44305908836e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:50 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:17:6 Iteration 9 of 100" ] }, { @@ -5567,11 +5567,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.2310478982\r\n", - "T00 ERR ... 2024-10-17 0:48:50 DIIs error 3.44413812414e-06\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Delta Etot -3.91068510908e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Total Energy -40.2310478982\r\n", + "T00 ERR ... 2024-10-18 5:17:6 DIIs error 3.44413809183e-06\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Delta Etot -3.91018772916e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:50 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:17:6 Iteration 10 of 100" ] }, { @@ -5579,11 +5579,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.2310478983\r\n", - "T00 ERR ... 2024-10-17 0:48:50 DIIs error 9.0604447423e-07\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Delta Etot -4.38689085058e-11\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Total Energy -40.2310478983\r\n", + "T00 ERR ... 2024-10-18 5:17:6 DIIs error 9.06044454729e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Delta Etot -4.38618030785e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:50 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:17:6 Iteration 11 of 100" ] }, { @@ -5591,13 +5591,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.2310478983\r\n", - "T00 ERR ... 2024-10-17 0:48:50 DIIs error 1.36761814033e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Delta Etot -3.04112290905e-12\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Total Energy has converged to -3.04112291e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36761814e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Final Single Point Energy -40.2310478983 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Final Local Exc contribution -5.18429688777 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Final Non Local Ex contribution -1.6392663765 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Total Energy -40.2310478983\r\n", + "T00 ERR ... 2024-10-18 5:17:6 DIIs error 1.36762840639e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Delta Etot -3.0340174817e-12\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Total Energy has converged to -3.03401748e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36762841e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Final Single Point Energy -40.2310478983 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Final Local Exc contribution -5.18429688777 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:6 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", @@ -5617,17 +5617,17 @@ "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 ... 2024-10-17 0:48:50 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-10-18 5:17:6 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 ... 2024-10-17 0:48:50 DFT calculation took 1.81321577 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:50 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:48:50 GW level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:48:50 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:6 DFT calculation took 1.805503437 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:6 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:6 GW level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:6 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-10-17 0:48:50 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:6 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", @@ -5642,18 +5642,18 @@ "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 ... 2024-10-17 0:48:50 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-10-17 0:48:50 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-10-18 5:17:6 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:6 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 ... 2024-10-17 0:48:50 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Loaded Auxbasis Set aux-def2-svp" + "T00 ERR ... 2024-10-18 5:17:6 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Loaded Auxbasis Set aux-def2-svp" ] }, { @@ -5661,10 +5661,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-10-17 0:48:50 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:48:50 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:48:50 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:17:6 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:6 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:6 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -5672,10 +5672,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-10-17 0:48:51 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-10-18 5:17:6 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215507 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", @@ -5695,8 +5695,8 @@ "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 ... 2024-10-17 0:48:51 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-10-17 0:48:51 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:6 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-10-18 5:17:6 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", @@ -5715,33 +5715,40 @@ "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 ... 2024-10-17 0:48:51 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:51 GW calculation took 0.128064943 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:51 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:48:51 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:48:51 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:48:51 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:51 1 35 \t 1.42e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:51 2 50 \t 8.62e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:51 3 62 \t 2.82e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:48:51-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:51- Davidson ran for 0.007353803secs.\r\n", - "T00 ERR ... 2024-10-17 0:48:51-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-10-18 5:17:6 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:6 GW calculation took 0.128724432 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:6 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:6 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:6 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:6 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:6 1 35 \t 1.42e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:6 2 50 \t 8.62e-04 \t 10.00% converged" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:17:6 3 62 \t 2.82e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:6-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:6- Davidson ran for 0.007651529secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:6-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:6 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", "T00 ERR ... T = 2 Omega = +11.767679643091 eV lamdba = +105.37 nm = +22.9495 = -11.1819\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 3 Omega = +11.824595608932 eV lamdba = +104.87 nm = +22.4687 = -10.6441\r\n", + "T00 ERR ... T = 3 Omega = +11.824595608931 eV lamdba = +104.87 nm = +22.4687 = -10.6441\r\n", "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", @@ -5755,28 +5762,21 @@ "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 ... 2024-10-17 0:48:51 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:51 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:48:51 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:48:51 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:48:51 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:51 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:51 2 50 \t 9.32e-04 \t 40.00% converged" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:48:51 3 61 \t 3.37e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:48:51-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:51- Davidson ran for 0.009850279secs.\r\n", - "T00 ERR ... 2024-10-17 0:48:51-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-10-18 5:17:6 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:6 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:6 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:6 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:6 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:6 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:6 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:6 3 61 \t 3.37e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:6-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:6- Davidson ran for 0.009894557secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:6-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:6 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", @@ -5795,32 +5795,32 @@ "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 ... 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 = +14.636602211576 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 ... S = 6 Omega = +14.636602211575 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 ... \r\n", - "T00 ERR ... S = 8 Omega = +15.013857674057 eV lamdba = +82.59 nm = +22.9052 = +0.6681 = -8.5594\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 ... HOMO-2 -> LUMO+3 : 69.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 9 Omega = +15.999217943457 eV lamdba = +77.50 nm = +23.1691 = +2.1906 = -9.3604\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 ... HOMO-2 -> LUMO+1 : 60.1%\r\n", "T00 ERR ... \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 ... 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 ... 2024-10-17 0:48:51 BSE calculation took 0.019832205 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:51 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-10-18 5:17:6 BSE calculation took 0.020067698 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:6 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -5829,8 +5829,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Starting Solving for classical polarization with 1380 degrees of freedom." + "T00 ERR ... 2024-10-18 5:17:6 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:6 Starting Solving for classical polarization with 1380 degrees of freedom." ] }, { @@ -5838,12 +5838,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:51 CG: #iterations: 4, estimated error: 2.79197056181e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:7 CG: #iterations: 4, estimated error: 2.79197056175e-05\r\n", "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 ... 2024-10-17 0:48:51 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Writing checkpoint to checkpoint_iter_5.hdf5" + "T00 ERR ... 2024-10-18 5:17:7 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:7 Writing checkpoint to checkpoint_iter_5.hdf5" ] }, { @@ -5851,28 +5851,35 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.86757539e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:51 --Total Energy all regions -39.72075119\r\n", - "T00 ERR ... 2024-10-17 0:48:51 --Inter Region SCF Iteration 6 of 50\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:51 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 ... 2024-10-18 5:17:7 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:7 --Total Energy all regions -39.72075119\r\n", + "T00 ERR ... 2024-10-18 5:17:7 --Inter Region SCF Iteration 6 of 50\r\n", + "T00 ERR ... 2024-10-18 5:17:7 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:7 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:7 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:7 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:7 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 ... 2024-10-17 0:48:51 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Convergence Options:\r\n", + "T00 ERR ... 2024-10-18 5:17:7 Loaded DFT Basis Set 3-21G with 17 functions" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:17:7 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:7 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-10-18 5:17:7 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-10-18 5:17:7 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:7 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", @@ -5882,10 +5889,10 @@ "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 ... 2024-10-17 0:48:51 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:48:51 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:51 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-10-17 0:48:51 1350 External sites\r\n", + "T00 ERR ... 2024-10-18 5:17:7 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:17:7 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:7 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-10-18 5:17:7 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", @@ -5945,12 +5952,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:48:51 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:17:7 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:7 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-10-18 5:17:7 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:7 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -5958,7 +5963,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:52 Calculating atom density for H" + "T00 ERR ... 2024-10-18 5:17:7 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:17:7 Calculating atom density for C" ] }, { @@ -5966,10 +5972,18 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:52 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:17:7 Calculating atom density for H" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:17:8 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:52 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:17:8 Iteration 1 of 100" ] }, { @@ -5977,11 +5991,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:52 Total Energy -40.1456999885\r\n", - "T00 ERR ... 2024-10-17 0:48:52 DIIs error 0.219656595376\r\n", - "T00 ERR ... 2024-10-17 0:48:52 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.1456999885\r\n", + "T00 ERR ... 2024-10-18 5:17:8 DIIs error 0.219656595376\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:52 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:17:8 Iteration 2 of 100" ] }, { @@ -5989,11 +6003,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:52 Total Energy -40.1816183995\r\n", - "T00 ERR ... 2024-10-17 0:48:52 DIIs error 0.128764123013\r\n", - "T00 ERR ... 2024-10-17 0:48:52 Delta Etot -0.0359184109961\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.1816183995\r\n", + "T00 ERR ... 2024-10-18 5:17:8 DIIs error 0.128764123013\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Delta Etot -0.0359184109961\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:52 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:17:8 Iteration 3 of 100" ] }, { @@ -6001,11 +6015,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:52 Total Energy -40.1980926253\r\n", - "T00 ERR ... 2024-10-17 0:48:52 DIIs error 0.0793380568513\r\n", - "T00 ERR ... 2024-10-17 0:48:52 Delta Etot -0.0164742257879\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.1980926253\r\n", + "T00 ERR ... 2024-10-18 5:17:8 DIIs error 0.0793380568514\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Delta Etot -0.0164742257879\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:52 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:17:8 Iteration 4 of 100" ] }, { @@ -6013,11 +6027,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:52 Total Energy -40.2287533453\r\n", - "T00 ERR ... 2024-10-17 0:48:52 DIIs error 0.0296194045295\r\n", - "T00 ERR ... 2024-10-17 0:48:52 Delta Etot -0.0306607200513\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.2287533453\r\n", + "T00 ERR ... 2024-10-18 5:17:8 DIIs error 0.0296194045295\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Delta Etot -0.0306607200513\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:52 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:17:8 Iteration 5 of 100" ] }, { @@ -6025,11 +6039,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:52 Total Energy -40.2286454607\r\n", - "T00 ERR ... 2024-10-17 0:48:52 DIIs error 0.031199442009\r\n", - "T00 ERR ... 2024-10-17 0:48:52 Delta Etot 0.000107884684638\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.2286454607\r\n", + "T00 ERR ... 2024-10-18 5:17:8 DIIs error 0.031199442009\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Delta Etot 0.000107884684702\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:52 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:17:8 Iteration 6 of 100" ] }, { @@ -6037,11 +6051,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:52 Total Energy -40.2309967932\r\n", - "T00 ERR ... 2024-10-17 0:48:52 DIIs error 0.000318959743595\r\n", - "T00 ERR ... 2024-10-17 0:48:52 Delta Etot -0.00235133250535\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.2309967932\r\n", + "T00 ERR ... 2024-10-18 5:17:8 DIIs error 0.000318959743574\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Delta Etot -0.00235133250542\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:52 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:17:8 Iteration 7 of 100" ] }, { @@ -6049,11 +6063,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Total Energy -40.2309970481\r\n", - "T00 ERR ... 2024-10-17 0:48:53 DIIs error 2.04495632935e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Delta Etot -2.54907249087e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.2309970481\r\n", + "T00 ERR ... 2024-10-18 5:17:8 DIIs error 2.04495632848e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Delta Etot -2.54907192243e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:53 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:17:8 Iteration 8 of 100" ] }, { @@ -6061,11 +6075,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Total Energy -40.2309970483\r\n", - "T00 ERR ... 2024-10-17 0:48:53 DIIs error 1.08223442544e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Delta Etot -2.43453257553e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.2309970483\r\n", + "T00 ERR ... 2024-10-18 5:17:8 DIIs error 1.0822344255e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Delta Etot -2.43495890118e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:53 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:17:8 Iteration 9 of 100" ] }, { @@ -6073,11 +6087,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Total Energy -40.2309970487\r\n", - "T00 ERR ... 2024-10-17 0:48:53 DIIs error 3.47373811888e-06\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Delta Etot -3.90045329368e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.2309970487\r\n", + "T00 ERR ... 2024-10-18 5:17:8 DIIs error 3.47373812643e-06\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Delta Etot -3.9009506736e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:53 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:17:8 Iteration 10 of 100" ] }, { @@ -6085,11 +6099,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Total Energy -40.2309970487\r\n", - "T00 ERR ... 2024-10-17 0:48:53 DIIs error 9.07910960955e-07\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Delta Etot -4.4707348934e-11\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.2309970487\r\n", + "T00 ERR ... 2024-10-18 5:17:8 DIIs error 9.07910972111e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Delta Etot -4.46647163699e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:53 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:17:8 Iteration 11 of 100" ] }, { @@ -6097,13 +6111,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Total Energy -40.2309970488\r\n", - "T00 ERR ... 2024-10-17 0:48:53 DIIs error 1.36522420473e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Delta Etot -2.8990143619e-12\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Total Energy has converged to -2.89901436e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3652242e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Final Single Point Energy -40.2309970488 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Final Local Exc contribution -5.18429673679 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Final Non Local Ex contribution -1.63926632589 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.2309970488\r\n", + "T00 ERR ... 2024-10-18 5:17:8 DIIs error 1.36525993913e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Delta Etot -2.8990143619e-12\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Total Energy has converged to -2.89901436e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36525994e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Final Single Point Energy -40.2309970488 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Final Local Exc contribution -5.18429673679 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:8 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", @@ -6123,17 +6137,17 @@ "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 ... 2024-10-17 0:48:53 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-10-18 5:17:8 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 ... 2024-10-17 0:48:53 DFT calculation took 1.818221091 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:53 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:48:53 GW level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:48:53 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:8 DFT calculation took 1.816289039 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:8 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:8 GW level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:8 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-10-17 0:48:53 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:8 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", @@ -6148,20 +6162,20 @@ "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 ... 2024-10-17 0:48:53 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-10-17 0:48:53 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-10-18 5:17:8 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:8 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 ... 2024-10-17 0:48:53 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Calculating Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-10-18 5:17:8 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-10-18 5:17:8 Calculating Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -6169,8 +6183,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:48:53 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:17:8 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:8 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -6178,10 +6192,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-10-17 0:48:53 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-10-18 5:17:9 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-10-18 5:17:9 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -6208,8 +6222,8 @@ "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 ... 2024-10-17 0:48:53 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-10-17 0:48:53 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:9 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-10-18 5:17:9 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", @@ -6228,34 +6242,27 @@ "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 ... 2024-10-17 0:48:53 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:53 GW calculation took 0.143042179 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:53 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:48:53 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:48:53 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:48:53 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:53 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:53 2 50 \t 8.61e-04 \t 10.00% converged" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:48:53 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:48:53-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:53- Davidson ran for 0.008881206secs.\r\n", - "T00 ERR ... 2024-10-17 0:48:53-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-10-18 5:17:9 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:9 GW calculation took 0.13003675 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:9 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:9 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:9 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:9 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:9 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:9 2 50 \t 8.61e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:9 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:9-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:9- Davidson ran for 0.00722651secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:9-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", - "T00 ERR ... T = 1 Omega = +11.591622701921 eV lamdba = +106.97 nm = +22.7934 = -11.2018\r\n", + "T00 ERR ... T = 1 Omega = +11.591622701922 eV lamdba = +106.97 nm = +22.7934 = -11.2018\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 2 Omega = +11.768083701889 eV lamdba = +105.37 nm = +22.9500 = -11.1820\r\n", + "T00 ERR ... T = 2 Omega = +11.768083701890 eV lamdba = +105.37 nm = +22.9500 = -11.1820\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 3 Omega = +11.825946546411 eV lamdba = +104.85 nm = +22.4766 = -10.6506\r\n", "T00 ERR ... \r\n", @@ -6275,21 +6282,21 @@ "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 ... 2024-10-17 0:48:53 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:53 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:48:53 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:48:53 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:48:53 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:53 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:53 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:53 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:48:53-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:53- Davidson ran for 0.00884604secs.\r\n", - "T00 ERR ... 2024-10-17 0:48:53-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-10-18 5:17:9 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:9 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:9 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:9 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:9 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:9 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:9 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:9 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:9-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:9- Davidson ran for 0.008062782secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:9-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:9 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", @@ -6308,18 +6315,18 @@ "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", @@ -6329,11 +6336,18 @@ "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 ... 2024-10-17 0:48:53 BSE calculation took 0.020188285 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:53 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-10-18 5:17:9 BSE calculation took 0.017728399 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:9 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Evaluating interaction between polarregion 1 and qmregion 0" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -6342,8 +6356,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Starting Solving for classical polarization with 1380 degrees of freedom." + "T00 ERR ... 2024-10-18 5:17:9 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:17:9 CG: #iterations: 3, estimated error: 4.0946617121e-05" ] }, { @@ -6351,12 +6366,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:53 CG: #iterations: 3, estimated error: 4.09466171231e-05\r\n", "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 ... 2024-10-17 0:48:53 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Writing checkpoint to checkpoint_iter_6.hdf5" + "T00 ERR ... 2024-10-18 5:17:9 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Writing checkpoint to checkpoint_iter_6.hdf5" ] }, { @@ -6364,28 +6378,28 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=2.792139748e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807227\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Region:polarregion 1 is converged deltaE=1.394087917e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:53 --Total Energy all regions -39.72070933\r\n", - "T00 ERR ... 2024-10-17 0:48:53 --Inter Region SCF Iteration 7 of 50\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=2.792139743e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807227\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Region:polarregion 1 is converged deltaE=1.394087917e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:9 --Total Energy all regions -39.72070933\r\n", + "T00 ERR ... 2024-10-18 5:17:9 --Inter Region SCF Iteration 7 of 50\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:9 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:9 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 ... 2024-10-17 0:48:53 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:53 Convergence Options:\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:9 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", @@ -6394,18 +6408,11 @@ "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 ... 2024-10-17 0:48:53 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:48:53 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:53 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-10-17 0:48:53 1350 External sites\r\n", + "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:17:9 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:9 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-10-18 5:17:9 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 +0.0089 +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", @@ -6465,10 +6472,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:54 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:54 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-10-17 0:48:54 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:54 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:17:9 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:17:9 Calculating atom density for C" ] }, { @@ -6476,8 +6485,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:54 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:48:54 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:17:10 Calculating atom density for H" ] }, { @@ -6485,18 +6493,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:54 Calculating atom density for H" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:48:54 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:17:10 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:54 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:17:10 Iteration 1 of 100" ] }, { @@ -6504,11 +6504,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:54 Total Energy -40.1456786595\r\n", - "T00 ERR ... 2024-10-17 0:48:54 DIIs error 0.219656579317\r\n", - "T00 ERR ... 2024-10-17 0:48:54 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:17:10 Total Energy -40.1456786595\r\n", + "T00 ERR ... 2024-10-18 5:17:10 DIIs error 0.219656579317\r\n", + "T00 ERR ... 2024-10-18 5:17:10 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:54 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:17:10 Iteration 2 of 100" ] }, { @@ -6516,11 +6516,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.1815970641\r\n", - "T00 ERR ... 2024-10-17 0:48:55 DIIs error 0.128764124506\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Delta Etot -0.0359184046258\r\n", + "T00 ERR ... 2024-10-18 5:17:10 Total Energy -40.1815970641\r\n", + "T00 ERR ... 2024-10-18 5:17:10 DIIs error 0.128764124506\r\n", + "T00 ERR ... 2024-10-18 5:17:10 Delta Etot -0.0359184046258\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:55 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:17:10 Iteration 3 of 100" ] }, { @@ -6528,11 +6528,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.1980712894\r\n", - "T00 ERR ... 2024-10-17 0:48:55 DIIs error 0.079338060238\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Delta Etot -0.0164742252933\r\n", + "T00 ERR ... 2024-10-18 5:17:10 Total Energy -40.1980712894\r\n", + "T00 ERR ... 2024-10-18 5:17:10 DIIs error 0.079338060238\r\n", + "T00 ERR ... 2024-10-18 5:17:10 Delta Etot -0.0164742252933\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:55 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:17:10 Iteration 4 of 100" ] }, { @@ -6540,11 +6540,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.2287320064\r\n", - "T00 ERR ... 2024-10-17 0:48:55 DIIs error 0.0296189713791\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Delta Etot -0.0306607169967\r\n", + "T00 ERR ... 2024-10-18 5:17:10 Total Energy -40.2287320064\r\n", + "T00 ERR ... 2024-10-18 5:17:10 DIIs error 0.0296189713791\r\n", + "T00 ERR ... 2024-10-18 5:17:10 Delta Etot -0.0306607169966\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:55 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:17:10 Iteration 5 of 100" ] }, { @@ -6552,11 +6552,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.2286241232\r\n", - "T00 ERR ... 2024-10-17 0:48:55 DIIs error 0.0311990138352\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Delta Etot 0.000107883174309\r\n", + "T00 ERR ... 2024-10-18 5:17:10 Total Energy -40.2286241232\r\n", + "T00 ERR ... 2024-10-18 5:17:10 DIIs error 0.0311990138352\r\n", + "T00 ERR ... 2024-10-18 5:17:10 Delta Etot 0.00010788317428\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:55 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:17:10 Iteration 6 of 100" ] }, { @@ -6564,11 +6564,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.2309754546\r\n", - "T00 ERR ... 2024-10-17 0:48:55 DIIs error 0.000318952654895\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Delta Etot -0.00235133140109\r\n", + "T00 ERR ... 2024-10-18 5:17:10 Total Energy -40.2309754546\r\n", + "T00 ERR ... 2024-10-18 5:17:10 DIIs error 0.000318952654908\r\n", + "T00 ERR ... 2024-10-18 5:17:10 Delta Etot -0.0023513314011\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:55 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:17:10 Iteration 7 of 100" ] }, { @@ -6576,11 +6576,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.2309757095\r\n", - "T00 ERR ... 2024-10-17 0:48:55 DIIs error 2.04390221198e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Delta Etot -2.54900761831e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:10 Total Energy -40.2309757095\r\n", + "T00 ERR ... 2024-10-18 5:17:10 DIIs error 2.04390221489e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:10 Delta Etot -2.54900776042e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:55 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:17:10 Iteration 8 of 100" ] }, { @@ -6588,11 +6588,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.2309757098\r\n", - "T00 ERR ... 2024-10-17 0:48:55 DIIs error 1.08213101713e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Delta Etot -2.4324720016e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Total Energy -40.2309757098\r\n", + "T00 ERR ... 2024-10-18 5:17:11 DIIs error 1.08213102099e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Delta Etot -2.43296938152e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:55 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:17:11 Iteration 9 of 100" ] }, { @@ -6600,11 +6600,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.2309757102\r\n", - "T00 ERR ... 2024-10-17 0:48:55 DIIs error 3.48776077262e-06\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Delta Etot -3.89412946333e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Total Energy -40.2309757102\r\n", + "T00 ERR ... 2024-10-18 5:17:11 DIIs error 3.48776085446e-06\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Delta Etot -3.8934189206e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:55 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:17:11 Iteration 10 of 100" ] }, { @@ -6612,11 +6612,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.2309757102\r\n", - "T00 ERR ... 2024-10-17 0:48:55 DIIs error 9.08746731215e-07\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Delta Etot -4.49489334642e-11\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Total Energy -40.2309757102\r\n", + "T00 ERR ... 2024-10-18 5:17:11 DIIs error 9.08746755759e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Delta Etot -4.5005776883e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:55 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:17:11 Iteration 11 of 100" ] }, { @@ -6624,13 +6624,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.2309757102\r\n", - "T00 ERR ... 2024-10-17 0:48:55 DIIs error 1.36399843286e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Delta Etot -2.96296320812e-12\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Total Energy has converged to -2.96296321e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36399843e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Final Single Point Energy -40.2309757102 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Final Local Exc contribution -5.18429667271 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Final Non Local Ex contribution -1.63926630408 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Total Energy -40.2309757102\r\n", + "T00 ERR ... 2024-10-18 5:17:11 DIIs error 1.36399617377e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Delta Etot -2.96296320812e-12\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Total Energy has converged to -2.96296321e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36399617e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Final Single Point Energy -40.2309757102 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Final Local Exc contribution -5.18429667271 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:11 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", @@ -6650,17 +6650,17 @@ "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 ... 2024-10-17 0:48:55 Electric Dipole is[e*bohr]:\r\n", - "\t\t dx=0.019166430632\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Electric Dipole is[e*bohr]:\r\n", + "\t\t dx=0.0191664306319\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 ... 2024-10-17 0:48:55 DFT calculation took 1.810481517 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:55 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:48:55 GW level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:48:55 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:11 DFT calculation took 1.811924119 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:11 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:11 GW level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:11 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-10-17 0:48:55 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:11 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", @@ -6675,29 +6675,22 @@ "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 ... 2024-10-17 0:48:55 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-10-17 0:48:55 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-10-18 5:17:11 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:11 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 ... 2024-10-17 0:48:55 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:48:55 Calculated Mmn_beta (3-center-repulsion x orbitals) " - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:17:11 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:11 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:11 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -6705,10 +6698,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-10-17 0:48:55 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-10-18 5:17:11 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-10-18 5:17:11 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -6735,8 +6728,8 @@ "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 ... 2024-10-17 0:48:55 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-10-17 0:48:55 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:11 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-10-18 5:17:11 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", @@ -6755,23 +6748,23 @@ "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 ... 2024-10-17 0:48:55 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:55 GW calculation took 0.132482706 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:55 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:48:55 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:48:55 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:48:55 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:55 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:55 2 50 \t 8.60e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:55 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:48:55-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:55- Davidson ran for 0.007366727secs.\r\n", - "T00 ERR ... 2024-10-17 0:48:55-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-10-18 5:17:11 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:11 GW calculation took 0.136851867 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:11 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:11 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:11 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:11 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:11 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:11 2 50 \t 8.60e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:11 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:11-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:11- Davidson ran for 0.007193748secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:11-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:11 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 ... \r\n", @@ -6785,31 +6778,31 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 6 Omega = +13.750832863130 eV lamdba = +90.18 nm = +22.2956 = -8.5448\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 7 Omega = +13.942847602719 eV lamdba = +88.93 nm = +22.3950 = -8.4521\r\n", + "T00 ERR ... T = 7 Omega = +13.942847602718 eV lamdba = +88.93 nm = +22.3950 = -8.4521\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 8 Omega = +14.129792949683 eV lamdba = +87.76 nm = +22.7316 = -8.6018\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 72.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 9 Omega = +14.226230404708 eV lamdba = +87.16 nm = +22.8418 = -8.6155\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 10 Omega = +14.374359431946 eV lamdba = +86.26 nm = +22.8657 = -8.4913\r\n", + "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 ... 2024-10-17 0:48:55 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:55 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:48:55 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:48:55 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:48:55 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:55 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:55 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:55 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:48:55-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:55- Davidson ran for 0.007994098secs.\r\n", - "T00 ERR ... 2024-10-17 0:48:55-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-10-18 5:17:11 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:11 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:11 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:11 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:11 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:11 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:11 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:11 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:11-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:11- Davidson ran for 0.008002901secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:11-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:11 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", @@ -6831,7 +6824,7 @@ "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 ... 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", @@ -6849,18 +6842,11 @@ "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 ... 2024-10-17 0:48:55 BSE calculation took 0.017935337 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:55 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-10-18 5:17:11 BSE calculation took 0.017511672 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:11 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:55 Evaluating interaction between polarregion 1 and qmregion 0" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -6869,21 +6855,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:48:56 CG: #iterations: 3, estimated error: 2.04896588911e-05" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:17:11 CG: #iterations: 3, estimated error: 2.04896588907e-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 ... 2024-10-17 0:48:56 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Writing checkpoint to checkpoint_iter_7.hdf5" + "T00 ERR ... 2024-10-18 5:17:11 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Writing checkpoint to checkpoint_iter_7.hdf5" ] }, { @@ -6891,28 +6870,28 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.10755947e-05 RMS Dmat=0.0006341409492 MaxDmat=0.003653548682\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Region:polarregion 1 is converged deltaE=6.550771842e-06\r\n", - "T00 ERR ... 2024-10-17 0:48:56 --Total Energy all regions -39.72069171\r\n", - "T00 ERR ... 2024-10-17 0:48:56 --Inter Region SCF Iteration 8 of 50\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.107559467e-05 RMS Dmat=0.0006341409491 MaxDmat=0.003653548681\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Region:polarregion 1 is converged deltaE=6.550771843e-06\r\n", + "T00 ERR ... 2024-10-18 5:17:11 --Total Energy all regions -39.72069171\r\n", + "T00 ERR ... 2024-10-18 5:17:11 --Inter Region SCF Iteration 8 of 50\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:11 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:11 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 ... 2024-10-17 0:48:56 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Convergence Options:\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:11 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", @@ -6922,10 +6901,10 @@ "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 ... 2024-10-17 0:48:56 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:48:56 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:56 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-10-17 0:48:56 1350 External sites\r\n", + "T00 ERR ... 2024-10-18 5:17:11 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:17:11 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:11 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-10-18 5:17:11 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 +0.0089 +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", @@ -6985,12 +6964,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:48:56 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:17:12 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:12 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-10-18 5:17:12 Using hybrid functional with alpha=0.25" ] }, { @@ -6998,7 +6974,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Calculating atom density for H" + "T00 ERR ... 2024-10-18 5:17:12 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-10-18 5:17:12 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:17:12 Calculating atom density for C" ] }, { @@ -7006,10 +6984,18 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:57 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:17:12 Calculating atom density for H" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:17:12 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:57 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:17:12 Iteration 1 of 100" ] }, { @@ -7017,11 +7003,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.1456674358\r\n", - "T00 ERR ... 2024-10-17 0:48:57 DIIs error 0.219656572574\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:17:12 Total Energy -40.1456674358\r\n", + "T00 ERR ... 2024-10-18 5:17:12 DIIs error 0.219656572574\r\n", + "T00 ERR ... 2024-10-18 5:17:12 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:57 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:17:12 Iteration 2 of 100" ] }, { @@ -7029,11 +7015,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.1815858382\r\n", - "T00 ERR ... 2024-10-17 0:48:57 DIIs error 0.128764125572\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Delta Etot -0.0359184023832\r\n", + "T00 ERR ... 2024-10-18 5:17:12 Total Energy -40.1815858382\r\n", + "T00 ERR ... 2024-10-18 5:17:12 DIIs error 0.128764125572\r\n", + "T00 ERR ... 2024-10-18 5:17:12 Delta Etot -0.0359184023832\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:57 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:17:12 Iteration 3 of 100" ] }, { @@ -7041,11 +7027,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.1980600637\r\n", - "T00 ERR ... 2024-10-17 0:48:57 DIIs error 0.0793380619141\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Delta Etot -0.0164742254361\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.1980600637\r\n", + "T00 ERR ... 2024-10-18 5:17:13 DIIs error 0.0793380619141\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Delta Etot -0.0164742254361\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:57 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:17:13 Iteration 4 of 100" ] }, { @@ -7053,11 +7039,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.2287207798\r\n", - "T00 ERR ... 2024-10-17 0:48:57 DIIs error 0.0296187555716\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Delta Etot -0.0306607161757\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.2287207798\r\n", + "T00 ERR ... 2024-10-18 5:17:13 DIIs error 0.0296187555716\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Delta Etot -0.0306607161757\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:57 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:17:13 Iteration 5 of 100" ] }, { @@ -7065,11 +7051,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.2286128974\r\n", - "T00 ERR ... 2024-10-17 0:48:57 DIIs error 0.0311988005347\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Delta Etot 0.000107882427095\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.2286128974\r\n", + "T00 ERR ... 2024-10-18 5:17:13 DIIs error 0.0311988005347\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Delta Etot 0.00010788242713\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:57 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:17:13 Iteration 6 of 100" ] }, { @@ -7077,11 +7063,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.2309642283\r\n", - "T00 ERR ... 2024-10-17 0:48:57 DIIs error 0.000318949140026\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Delta Etot -0.00235133091563\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.2309642283\r\n", + "T00 ERR ... 2024-10-18 5:17:13 DIIs error 0.000318949139971\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Delta Etot -0.00235133091562\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:57 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:17:13 Iteration 7 of 100" ] }, { @@ -7089,11 +7075,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.2309644832\r\n", - "T00 ERR ... 2024-10-17 0:48:57 DIIs error 2.04339949212e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Delta Etot -2.54897543073e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.2309644832\r\n", + "T00 ERR ... 2024-10-18 5:17:13 DIIs error 2.04339949235e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Delta Etot -2.54897642549e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:57 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:17:13 Iteration 8 of 100" ] }, { @@ -7101,11 +7087,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.2309644835\r\n", - "T00 ERR ... 2024-10-17 0:48:57 DIIs error 1.08208146608e-05\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Delta Etot -2.43062459049e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.2309644835\r\n", + "T00 ERR ... 2024-10-18 5:17:13 DIIs error 1.08208146266e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Delta Etot -2.42984299348e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:57 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:17:13 Iteration 9 of 100" ] }, { @@ -7113,11 +7099,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.2309644838\r\n", - "T00 ERR ... 2024-10-17 0:48:57 DIIs error 3.49441975177e-06\r\n", - "T00 ERR ... 2024-10-17 0:48:57 Delta Etot -3.89015042401e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.2309644838\r\n", + "T00 ERR ... 2024-10-18 5:17:13 DIIs error 3.49441972517e-06\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Delta Etot -3.89015042401e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:57 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:17:13 Iteration 10 of 100" ] }, { @@ -7125,11 +7111,19 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Total Energy -40.2309644839\r\n", - "T00 ERR ... 2024-10-17 0:48:58 DIIs error 9.0913321459e-07\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Delta Etot -4.52757831226e-11\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.2309644839\r\n", + "T00 ERR ... 2024-10-18 5:17:13 DIIs error 9.09133197689e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Delta Etot -4.52615722679e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:58 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:17:13 Iteration 11 of 100" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.2309644839" ] }, { @@ -7137,13 +7131,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Total Energy -40.2309644839\r\n", - "T00 ERR ... 2024-10-17 0:48:58 DIIs error 1.36335884078e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Delta Etot -2.98427949019e-12\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Total Energy has converged to -2.98427949e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36335884e-09\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Final Single Point Energy -40.2309644839 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Final Local Exc contribution -5.18429664439 Ha\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Final Non Local Ex contribution -1.63926629433 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:13 DIIs error 1.36335749479e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Delta Etot -3.04112290905e-12\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Total Energy has converged to -3.04112291e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36335749e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Final Single Point Energy -40.2309644839 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Final Local Exc contribution -5.18429664439 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:13 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", @@ -7163,17 +7156,17 @@ "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 ... 2024-10-17 0:48:58 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0192977061247\r\n", - "\t\t dy=0.0353471737007\r\n", - "\t\t dz=-0.0142862509554\r\n", + "\t\t dy=0.0353471737008\r\n", + "\t\t dz=-0.0142862509553\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-10-17 0:48:58 DFT calculation took 1.808095731 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:58 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:48:58 GW level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:48:58 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:13 DFT calculation took 1.817969801 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:13 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:13 GW level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:13 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-10-17 0:48:58 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:13 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", @@ -7188,22 +7181,22 @@ "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 ... 2024-10-17 0:48:58 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-10-17 0:48:58 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-10-18 5:17:13 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:13 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 ... 2024-10-17 0:48:58 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:48:58 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:48:58 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:17:13 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:13 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:13 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -7211,10 +7204,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-10-17 0:48:58 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-10-18 5:17:13 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-10-18 5:17:13 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -7241,8 +7234,8 @@ "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 ... 2024-10-17 0:48:58 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-10-17 0:48:58 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:13 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-10-18 5:17:13 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", @@ -7261,27 +7254,27 @@ "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 ... 2024-10-17 0:48:58 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:58 GW calculation took 0.131005377 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:58 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:48:58 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:48:58 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:48:58 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:58 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:58 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:58 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:48:58-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:58- Davidson ran for 0.00735788secs.\r\n", - "T00 ERR ... 2024-10-17 0:48:58-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-10-18 5:17:13 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:13 GW calculation took 0.136623235 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:13 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:13 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:13 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:13 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:13 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:13 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:13 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:13-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:13- Davidson ran for 0.007423229secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:13-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:13 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 ... \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", @@ -7293,40 +7286,40 @@ "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 ... \r\n", - "T00 ERR ... T = 10 Omega = +14.374586671074 eV lamdba = +86.26 nm = +22.8659 = -8.4913\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 ... 2024-10-17 0:48:58 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:58 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:48:58 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:48:58 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:48:58 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:58 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:58 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:58 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:48:58-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:58- Davidson ran for 0.008245741secs.\r\n", - "T00 ERR ... 2024-10-17 0:48:58-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-10-18 5:17:13 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:13 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:13 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:13 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:13 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:13 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:13 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:13 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:13-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:13- Davidson ran for 0.008011436secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:13-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:13 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", @@ -7355,11 +7348,11 @@ "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 ... 2024-10-17 0:48:58 BSE calculation took 0.017944304 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:48:58 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-10-18 5:17:13 BSE calculation took 0.017998858 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:13 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:13 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -7368,14 +7361,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:48:58 CG: #iterations: 2, estimated error: 2.73665623613e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:17:14 CG: #iterations: 2, estimated error: 2.73665623719e-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 ... 2024-10-17 0:48:58 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Writing checkpoint to checkpoint_iter_8.hdf5" + "T00 ERR ... 2024-10-18 5:17:14 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Writing checkpoint to checkpoint_iter_8.hdf5" ] }, { @@ -7383,23 +7376,22 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.418497911e-06 RMS Dmat=0.0003010438458 MaxDmat=0.00173324349\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Region:polarregion 1 is converged deltaE=3.112542537e-06\r\n", - "T00 ERR ... 2024-10-17 0:48:58 --Total Energy all regions -39.72068217\r\n", - "T00 ERR ... 2024-10-17 0:48:58 --Inter Region SCF Iteration 9 of 50\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.418497946e-06 RMS Dmat=0.000301043846 MaxDmat=0.001733243491\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Region:polarregion 1 is converged deltaE=3.112542539e-06\r\n", + "T00 ERR ... 2024-10-18 5:17:14 --Total Energy all regions -39.72068217\r\n", + "T00 ERR ... 2024-10-18 5:17:14 --Inter Region SCF Iteration 9 of 50\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:14 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:14 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 ... 2024-10-17 0:48:58 Loaded DFT Basis Set 3-21G with 17 functions" + "T00 ERR ... H +29.6200 +0.7500 +6.2000" ] }, { @@ -7407,11 +7399,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Convergence Options:\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:14 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", @@ -7421,10 +7414,10 @@ "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 ... 2024-10-17 0:48:58 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:48:58 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:48:58 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-10-17 0:48:58 1350 External sites\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:17:14 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:14 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-10-18 5:17:14 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 +0.0090 +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", @@ -7484,9 +7477,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-10-18 5:17:14 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Using hybrid functional with alpha=0.25" ] }, { @@ -7494,9 +7487,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:48:58 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:17:14 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:17:14 Calculating atom density for C" ] }, { @@ -7504,7 +7497,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:59 Calculating atom density for H" + "T00 ERR ... 2024-10-18 5:17:15 Calculating atom density for H" ] }, { @@ -7512,10 +7505,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:59 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:17:15 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:59 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:17:15 Iteration 1 of 100" ] }, { @@ -7523,11 +7516,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:59 Total Energy -40.145662034\r\n", - "T00 ERR ... 2024-10-17 0:48:59 DIIs error 0.219656569436\r\n", - "T00 ERR ... 2024-10-17 0:48:59 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.145662034\r\n", + "T00 ERR ... 2024-10-18 5:17:15 DIIs error 0.219656569436\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:59 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:17:15 Iteration 2 of 100" ] }, { @@ -7535,11 +7528,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:59 Total Energy -40.1815804354\r\n", - "T00 ERR ... 2024-10-17 0:48:59 DIIs error 0.128764126109\r\n", - "T00 ERR ... 2024-10-17 0:48:59 Delta Etot -0.035918401391\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.1815804354\r\n", + "T00 ERR ... 2024-10-18 5:17:15 DIIs error 0.128764126108\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Delta Etot -0.035918401391\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:59 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:17:15 Iteration 3 of 100" ] }, { @@ -7547,11 +7540,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:48:59 Total Energy -40.1980546609\r\n", - "T00 ERR ... 2024-10-17 0:48:59 DIIs error 0.0793380627148\r\n", - "T00 ERR ... 2024-10-17 0:48:59 Delta Etot -0.0164742255418\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.1980546609\r\n", + "T00 ERR ... 2024-10-18 5:17:15 DIIs error 0.0793380627148\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Delta Etot -0.0164742255418\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:48:59 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:17:15 Iteration 4 of 100" ] }, { @@ -7559,11 +7552,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Total Energy -40.2287153768\r\n", - "T00 ERR ... 2024-10-17 0:49:0 DIIs error 0.0296186506909\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Delta Etot -0.0306607158465\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.2287153768\r\n", + "T00 ERR ... 2024-10-18 5:17:15 DIIs error 0.0296186506909\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Delta Etot -0.0306607158465\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:0 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:17:15 Iteration 5 of 100" ] }, { @@ -7571,11 +7564,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Total Energy -40.2286074947\r\n", - "T00 ERR ... 2024-10-17 0:49:0 DIIs error 0.0311986969051\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Delta Etot 0.000107882067383\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.2286074947\r\n", + "T00 ERR ... 2024-10-18 5:17:15 DIIs error 0.0311986969051\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Delta Etot 0.000107882067383\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:0 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:17:15 Iteration 6 of 100" ] }, { @@ -7583,11 +7576,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Total Energy -40.2309588254\r\n", - "T00 ERR ... 2024-10-17 0:49:0 DIIs error 0.00031894744451\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Delta Etot -0.00235133068763\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.2309588254\r\n", + "T00 ERR ... 2024-10-18 5:17:15 DIIs error 0.000318947444474\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Delta Etot -0.00235133068767\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:0 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:17:15 Iteration 7 of 100" ] }, { @@ -7595,11 +7588,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Total Energy -40.2309590803\r\n", - "T00 ERR ... 2024-10-17 0:49:0 DIIs error 2.04315894624e-05\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Delta Etot -2.54895944352e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.2309590803\r\n", + "T00 ERR ... 2024-10-18 5:17:15 DIIs error 2.04315894971e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Delta Etot -2.54895880403e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:0 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:17:15 Iteration 8 of 100" ] }, { @@ -7607,11 +7600,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Total Energy -40.2309590805\r\n", - "T00 ERR ... 2024-10-17 0:49:0 DIIs error 1.08205769852e-05\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Delta Etot -2.43069564476e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.2309590805\r\n", + "T00 ERR ... 2024-10-18 5:17:15 DIIs error 1.08205770016e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Delta Etot -2.43062459049e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:0 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:17:15 Iteration 9 of 100" ] }, { @@ -7619,11 +7612,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Total Energy -40.2309590809\r\n", - "T00 ERR ... 2024-10-17 0:49:0 DIIs error 3.4975992439e-06\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Delta Etot -3.889368827e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.2309590809\r\n", + "T00 ERR ... 2024-10-18 5:17:15 DIIs error 3.49759926075e-06\r\n", + "T00 ERR ... 2024-10-18 5:17:15 Delta Etot -3.89007936974e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:0 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:17:15 Iteration 10 of 100" ] }, { @@ -7631,11 +7624,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Total Energy -40.2309590809\r\n", - "T00 ERR ... 2024-10-17 0:49:0 DIIs error 9.0931544945e-07\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Delta Etot -4.52260451311e-11\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Total Energy -40.2309590809\r\n", + "T00 ERR ... 2024-10-18 5:17:16 DIIs error 9.09315458285e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Delta Etot -4.52189397038e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:0 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:17:16 Iteration 11 of 100" ] }, { @@ -7643,13 +7636,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Total Energy -40.230959081\r\n", - "T00 ERR ... 2024-10-17 0:49:0 DIIs error 1.36306039931e-09\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Delta Etot -3.0340174817e-12\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Total Energy has converged to -3.03401748e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3630604e-09\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Final Single Point Energy -40.230959081 Ha\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Final Local Exc contribution -5.18429663115 Ha\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Final Non Local Ex contribution -1.63926628975 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Total Energy -40.230959081\r\n", + "T00 ERR ... 2024-10-18 5:17:16 DIIs error 1.36305365773e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Delta Etot -2.95585778076e-12\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36305366e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Final Single Point Energy -40.230959081 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Final Local Exc contribution -5.18429663115 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:16 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", @@ -7669,24 +7662,17 @@ "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 ... 2024-10-17 0:49:0 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-10-18 5:17:16 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", - "T00 ERR ... Writing result to temp.orb" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:49:0 DFT calculation took 1.830452385 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:49:0 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:49:0 GW level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:49:0 BSE level range occ[0:4] virt[5:16]\r\n", + "\t\t dz=-0.0142953891773\r\n", + "T00 ERR ... Writing result to temp.orb\r\n", + "T00 ERR ... 2024-10-18 5:17:16 DFT calculation took 1.807151617 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:16 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:16 GW level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:16 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-10-17 0:49:0 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:16 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", @@ -7701,22 +7687,18 @@ "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 ... 2024-10-17 0:49:0 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-10-17 0:49:0 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-10-18 5:17:16 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:16 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 ... 2024-10-17 0:49:0 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:49:0 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:49:0 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:17:16 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Loaded Auxbasis Set aux-def2-svp" ] }, { @@ -7724,10 +7706,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-10-17 0:49:0 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-10-18 5:17:16 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:16 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:16 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -7735,6 +7717,10 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-10-18 5:17:16 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-10-18 5:17:16 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", @@ -7754,8 +7740,8 @@ "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 ... 2024-10-17 0:49:0 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-10-17 0:49:0 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:16 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-10-18 5:17:16 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", @@ -7774,27 +7760,27 @@ "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 ... 2024-10-17 0:49:0 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:0 GW calculation took 0.132925744 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:0 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:49:0 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:49:0 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:49:0 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:0 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:0 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:0 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:49:0-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:0- Davidson ran for 0.007269173secs.\r\n", - "T00 ERR ... 2024-10-17 0:49:0-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-10-18 5:17:16 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:16 GW calculation took 0.135213714 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:16 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:16 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:16 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:16 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:16 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:16 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:16 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:16-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:16- Davidson ran for 0.007213325secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:16-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:16 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", - "T00 ERR ... T = 2 Omega = +11.768436915408 eV lamdba = +105.37 nm = +22.9507 = -11.1823\r\n", + "T00 ERR ... T = 2 Omega = +11.768436915407 eV lamdba = +105.37 nm = +22.9507 = -11.1823\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 3 Omega = +11.827074595569 eV lamdba = +104.84 nm = +22.4832 = -10.6561\r\n", "T00 ERR ... \r\n", @@ -7814,32 +7800,39 @@ "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 ... 2024-10-17 0:49:0 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:0 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:49:0 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:49:0 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:49:0 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:0 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:0 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:0 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:49:0-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:0- Davidson ran for 0.008194963secs.\r\n", - "T00 ERR ... 2024-10-17 0:49:0-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-10-18 5:17:16 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:16 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:16 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:16 iter\tSearch Space\tNorm" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:17:16 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:16 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:16 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:16 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:16-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:16- Davidson ran for 0.009194822secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:16-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:16 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 ... 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 = +13.899924493520 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 ... 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 = +13.966211980022 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 ... 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 ... 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", @@ -7847,11 +7840,11 @@ "T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601152862158 eV lamdba = +84.92 nm = +22.7822 = +0.3232 = -8.5043\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0460 dy = -0.1295 dz = -0.2160 |d|^2 = +0.0656 f = +0.0234\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0460 dy = +0.1295 dz = +0.2160 |d|^2 = +0.0656 f = +0.0234\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 60.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +14.637499005976 eV lamdba = +84.71 nm = +22.8481 = +0.2777 = -8.4883\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1206 dy = +0.0280 dz = -0.0821 |d|^2 = +0.0221 f = +0.0079\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1206 dy = -0.0280 dz = +0.0821 |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 = +14.990772476224 eV lamdba = +82.72 nm = +22.8543 = +0.7066 = -8.5701\r\n", @@ -7862,17 +7855,17 @@ "T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.998982402875 eV lamdba = +77.50 nm = +23.1683 = +2.1886 = -9.3578\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8941 dy = +0.8746 dz = -0.5875 |d|^2 = +1.9094 f = +0.7484\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8941 dy = -0.8746 dz = +0.5875 |d|^2 = +1.9094 f = +0.7484\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 60.4%\r\n", "T00 ERR ... \r\n", "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 ... 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 ... 2024-10-17 0:49:0 BSE calculation took 0.017967445 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:49:0 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-10-18 5:17:16 BSE calculation took 0.019049774 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:16 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:0 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -7881,7 +7874,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Evaluating interaction between polarregion 1 and staticregion 2" + "T00 ERR ... 2024-10-18 5:17:16 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:17:16 CG: #iterations: 1, estimated error: 4.8107326671e-05" ] }, { @@ -7889,13 +7884,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:49:1 CG: #iterations: 1, estimated error: 4.81073266672e-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 ... 2024-10-17 0:49:1 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Writing checkpoint to checkpoint_iter_9.hdf5" + "T00 ERR ... 2024-10-18 5:17:16 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Writing checkpoint to checkpoint_iter_9.hdf5" ] }, { @@ -7903,35 +7896,28 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=3.124694274e-06 RMS Dmat=0.0001436156626 MaxDmat=0.0008267815794\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Region:polarregion 1 is converged deltaE=1.4534951e-06\r\n", - "T00 ERR ... 2024-10-17 0:49:1 --Total Energy all regions -39.7206776\r\n", - "T00 ERR ... 2024-10-17 0:49:1 --Inter Region SCF Iteration 10 of 50\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=3.124694317e-06 RMS Dmat=0.0001436156626 MaxDmat=0.0008267815796\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Region:polarregion 1 is converged deltaE=1.4534951e-06\r\n", + "T00 ERR ... 2024-10-18 5:17:16 --Total Energy all regions -39.7206776\r\n", + "T00 ERR ... 2024-10-18 5:17:16 --Inter Region SCF Iteration 10 of 50\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:16 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:16 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 ... 2024-10-17 0:49:1 Loaded DFT Basis Set 3-21G with 17 functions" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Convergence Options:\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:16 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", @@ -7941,10 +7927,10 @@ "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 ... 2024-10-17 0:49:1 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:49:1 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:1 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-10-17 0:49:1 1350 External sites\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:17:16 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:16 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-10-18 5:17:16 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 +0.0090 +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", @@ -8004,19 +7990,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Using hybrid functional with alpha=0.25" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:49:1 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:17:16 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:17:16 Calculating atom density for C" ] }, { @@ -8024,7 +8003,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Calculating atom density for H" + "T00 ERR ... 2024-10-18 5:17:17 Calculating atom density for H" ] }, { @@ -8032,10 +8011,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:2 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:17:17 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:2 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:17:17 Iteration 1 of 100" ] }, { @@ -8043,11 +8022,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.1456604338\r\n", - "T00 ERR ... 2024-10-17 0:49:2 DIIs error 0.219656568785\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:17:17 Total Energy -40.1456604338\r\n", + "T00 ERR ... 2024-10-18 5:17:17 DIIs error 0.219656568785\r\n", + "T00 ERR ... 2024-10-18 5:17:17 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:2 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:17:17 Iteration 2 of 100" ] }, { @@ -8055,11 +8034,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.1815788354\r\n", - "T00 ERR ... 2024-10-17 0:49:2 DIIs error 0.128764126716\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Delta Etot -0.035918401647\r\n", + "T00 ERR ... 2024-10-18 5:17:17 Total Energy -40.1815788354\r\n", + "T00 ERR ... 2024-10-18 5:17:17 DIIs error 0.128764126716\r\n", + "T00 ERR ... 2024-10-18 5:17:17 Delta Etot -0.0359184016471\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:2 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:17:17 Iteration 3 of 100" ] }, { @@ -8067,11 +8046,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.1980530614\r\n", - "T00 ERR ... 2024-10-17 0:49:2 DIIs error 0.0793380631784\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Delta Etot -0.016474225941\r\n", + "T00 ERR ... 2024-10-18 5:17:17 Total Energy -40.1980530614\r\n", + "T00 ERR ... 2024-10-18 5:17:17 DIIs error 0.0793380631784\r\n", + "T00 ERR ... 2024-10-18 5:17:17 Delta Etot -0.0164742259409\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:2 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:17:17 Iteration 4 of 100" ] }, { @@ -8079,11 +8058,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.2287137776\r\n", - "T00 ERR ... 2024-10-17 0:49:2 DIIs error 0.0296185989468\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Delta Etot -0.0306607162724\r\n", + "T00 ERR ... 2024-10-18 5:17:17 Total Energy -40.2287137776\r\n", + "T00 ERR ... 2024-10-18 5:17:17 DIIs error 0.0296185989468\r\n", + "T00 ERR ... 2024-10-18 5:17:17 Delta Etot -0.0306607162724\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:2 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:17:17 Iteration 5 of 100" ] }, { @@ -8091,11 +8070,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.2286058958\r\n", - "T00 ERR ... 2024-10-17 0:49:2 DIIs error 0.0311986456688\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Delta Etot 0.000107881870193\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Total Energy -40.2286058958\r\n", + "T00 ERR ... 2024-10-18 5:17:18 DIIs error 0.0311986456688\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Delta Etot 0.000107881870164\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:2 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:17:18 Iteration 6 of 100" ] }, { @@ -8103,11 +8082,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.2309572264\r\n", - "T00 ERR ... 2024-10-17 0:49:2 DIIs error 0.000318946537708\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Delta Etot -0.00235133061727\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Total Energy -40.2309572264\r\n", + "T00 ERR ... 2024-10-18 5:17:18 DIIs error 0.000318946537681\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Delta Etot -0.00235133061725\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:2 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:17:18 Iteration 7 of 100" ] }, { @@ -8115,11 +8094,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.2309574813\r\n", - "T00 ERR ... 2024-10-17 0:49:2 DIIs error 2.04304566778e-05\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Delta Etot -2.54895084595e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Total Energy -40.2309574813\r\n", + "T00 ERR ... 2024-10-18 5:17:18 DIIs error 2.0430456682e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Delta Etot -2.54895063279e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:2 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:17:18 Iteration 8 of 100" ] }, { @@ -8127,11 +8106,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.2309574815\r\n", - "T00 ERR ... 2024-10-17 0:49:2 DIIs error 1.08204648088e-05\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Delta Etot -2.42934561356e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Total Energy -40.2309574815\r\n", + "T00 ERR ... 2024-10-18 5:17:18 DIIs error 1.08204648195e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Delta Etot -2.42991404775e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:2 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:17:18 Iteration 9 of 100" ] }, { @@ -8139,11 +8118,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.2309574819\r\n", - "T00 ERR ... 2024-10-17 0:49:2 DIIs error 3.49909565457e-06\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Delta Etot -3.88979515265e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Total Energy -40.2309574819\r\n", + "T00 ERR ... 2024-10-18 5:17:18 DIIs error 3.49909568355e-06\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Delta Etot -3.88880039282e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:2 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:17:18 Iteration 10 of 100" ] }, { @@ -8151,11 +8130,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.230957482\r\n", - "T00 ERR ... 2024-10-17 0:49:2 DIIs error 9.09400780008e-07\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Delta Etot -4.52899939773e-11\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Total Energy -40.230957482\r\n", + "T00 ERR ... 2024-10-18 5:17:18 DIIs error 9.09400780263e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Delta Etot -4.53042048321e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:2 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:17:18 Iteration 11 of 100" ] }, { @@ -8163,13 +8142,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.230957482\r\n", - "T00 ERR ... 2024-10-17 0:49:2 DIIs error 1.36293635168e-09\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Delta Etot -3.0340174817e-12\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Total Energy has converged to -3.03401748e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36293635e-09\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Final Single Point Energy -40.230957482 Ha\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Final Local Exc contribution -5.18429662622 Ha\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Final Non Local Ex contribution -1.63926628795 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Total Energy -40.230957482\r\n", + "T00 ERR ... 2024-10-18 5:17:18 DIIs error 1.36291840082e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Delta Etot -3.05533376377e-12\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Total Energy has converged to -3.05533376e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3629184e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Final Single Point Energy -40.230957482 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Final Local Exc contribution -5.18429662622 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:18 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", @@ -8189,17 +8168,17 @@ "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 ... 2024-10-17 0:49:2 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-10-18 5:17:18 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\r\n", - "T00 ERR ... 2024-10-17 0:49:2 DFT calculation took 1.812563211 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:49:2 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:49:2 GW level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:49:2 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:18 DFT calculation took 1.808405545 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:18 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:18 GW level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:18 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-10-17 0:49:2 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:18 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", @@ -8214,18 +8193,22 @@ "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 ... 2024-10-17 0:49:2 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-10-17 0:49:2 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-10-18 5:17:18 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:18 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 ... 2024-10-17 0:49:2 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-10-17 0:49:2 Loaded Auxbasis Set aux-def2-svp" + "T00 ERR ... 2024-10-18 5:17:18 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:18 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:18 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -8233,10 +8216,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:49:3 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:49:3 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:17:18 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-10-18 5:17:18 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -8244,10 +8227,6 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-10-17 0:49:3 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-10-17 0:49:3 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", @@ -8267,8 +8246,8 @@ "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 ... 2024-10-17 0:49:3 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-10-17 0:49:3 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:18 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-10-18 5:17:18 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", @@ -8287,27 +8266,27 @@ "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 ... 2024-10-17 0:49:3 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:3 GW calculation took 0.131108005 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:3 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:49:3 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:49:3 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:49:3 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:3 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:3 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:3 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:49:3-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:3- Davidson ran for 0.007361186secs.\r\n", - "T00 ERR ... 2024-10-17 0:49:3-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-10-18 5:17:18 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:18 GW calculation took 0.134263549 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:18 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:18 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:18 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:18 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:18 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:18 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:18 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:18-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:18- Davidson ran for 0.007286643secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:18-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:18 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", - "T00 ERR ... T = 2 Omega = +11.768459600269 eV lamdba = +105.37 nm = +22.9507 = -11.1823\r\n", + "T00 ERR ... T = 2 Omega = +11.768459600268 eV lamdba = +105.37 nm = +22.9507 = -11.1823\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 3 Omega = +11.827147917114 eV lamdba = +104.84 nm = +22.4836 = -10.6565\r\n", "T00 ERR ... \r\n", @@ -8327,43 +8306,36 @@ "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 ... 2024-10-17 0:49:3 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:3 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:49:3 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:49:3 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:49:3 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:3 1 35 \t 1.29e-02 \t 0.00% converged" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:49:3 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:3 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:49:3-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:3- Davidson ran for 0.011221797secs.\r\n", - "T00 ERR ... 2024-10-17 0:49:3-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-10-18 5:17:18 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:18 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:18 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:18 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:18 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:18 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:18 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:18 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:18-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:18- Davidson ran for 0.007991398secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:18-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:18 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", + "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", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 2 Omega = +13.899890198140 eV lamdba = +89.21 nm = +21.2939 = +1.0286 = -8.4226\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1894 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6512 f = +0.2218\r\n", + "T00 ERR ... S = 2 Omega = +13.899890198139 eV lamdba = +89.21 nm = +21.2939 = +1.0286 = -8.4226\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1894 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 = +13.966235210321 eV lamdba = +88.79 nm = +21.3573 = +1.1860 = -8.5771\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3192 dz = -0.6421 |d|^2 = +0.9015 f = +0.3085\r\n", + "T00 ERR ... S = 3 Omega = +13.966235210320 eV lamdba = +88.79 nm = +21.3573 = +1.1860 = -8.5771\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3192 dz = +0.6421 |d|^2 = +0.9015 f = +0.3085\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551129761586 eV lamdba = +85.22 nm = +22.7162 = +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 = +14.601150360765 eV lamdba = +84.92 nm = +22.7821 = +0.3233 = -8.5043\r\n", @@ -8388,11 +8360,11 @@ "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 ... 2024-10-17 0:49:3 BSE calculation took 0.021139961 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:49:3 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-10-18 5:17:18 BSE calculation took 0.017746222 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:18 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:18 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -8401,9 +8373,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:49:3 CG: #iterations: 1, estimated error: 2.35101934236e-05" + "T00 ERR ... 2024-10-18 5:17:19 Evaluating interaction between polarregion 1 and staticregion 2" ] }, { @@ -8411,11 +8381,13 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:17:19 CG: #iterations: 1, estimated error: 2.35101933825e-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 ... 2024-10-17 0:49:3 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Writing checkpoint to checkpoint_iter_10.hdf5" + "T00 ERR ... 2024-10-18 5:17:19 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Writing checkpoint to checkpoint_iter_10.hdf5" ] }, { @@ -8423,28 +8395,35 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.355845261e-07 RMS Dmat=6.754438208e-05 MaxDmat=0.0003882751723\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Region:polarregion 1 is converged deltaE=7.103651362e-07\r\n", - "T00 ERR ... 2024-10-17 0:49:3 --Total Energy all regions -39.72067635\r\n", - "T00 ERR ... 2024-10-17 0:49:3 --Inter Region SCF Iteration 11 of 50\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.355845119e-07 RMS Dmat=6.754438184e-05 MaxDmat=0.0003882751708\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Region:polarregion 1 is converged deltaE=7.103651344e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:19 --Total Energy all regions -39.72067635\r\n", + "T00 ERR ... 2024-10-18 5:17:19 --Inter Region SCF Iteration 11 of 50\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:19 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:19 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 ... 2024-10-17 0:49:3 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Convergence Options:\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Loaded DFT Basis Set 3-21G with 17 functions" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:19 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", @@ -8454,10 +8433,10 @@ "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 ... 2024-10-17 0:49:3 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:49:3 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:3 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-10-17 0:49:3 1350 External sites\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:17:19 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:19 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-10-18 5:17:19 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", @@ -8517,12 +8496,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:49:3 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:17:19 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -8530,7 +8507,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:4 Calculating atom density for H" + "T00 ERR ... 2024-10-18 5:17:19 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Calculating atom density for C" ] }, { @@ -8538,10 +8516,18 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:4 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:17:19 Calculating atom density for H" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:17:20 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:4 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:17:20 Iteration 1 of 100" ] }, { @@ -8549,11 +8535,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:4 Total Energy -40.1456588366\r\n", - "T00 ERR ... 2024-10-17 0:49:4 DIIs error 0.219656567759\r\n", - "T00 ERR ... 2024-10-17 0:49:4 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.1456588366\r\n", + "T00 ERR ... 2024-10-18 5:17:20 DIIs error 0.219656567759\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:4 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:17:20 Iteration 2 of 100" ] }, { @@ -8561,11 +8547,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:4 Total Energy -40.1815772378\r\n", - "T00 ERR ... 2024-10-17 0:49:4 DIIs error 0.1287641267\r\n", - "T00 ERR ... 2024-10-17 0:49:4 Delta Etot -0.0359184011559\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.1815772378\r\n", + "T00 ERR ... 2024-10-18 5:17:20 DIIs error 0.1287641267\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Delta Etot -0.0359184011559\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:4 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:17:20 Iteration 3 of 100" ] }, { @@ -8573,11 +8559,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:4 Total Energy -40.1980514636\r\n", - "T00 ERR ... 2024-10-17 0:49:4 DIIs error 0.0793380633235\r\n", - "T00 ERR ... 2024-10-17 0:49:4 Delta Etot -0.0164742258369\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.1980514636\r\n", + "T00 ERR ... 2024-10-18 5:17:20 DIIs error 0.0793380633235\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Delta Etot -0.0164742258369\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:4 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:17:20 Iteration 4 of 100" ] }, { @@ -8585,11 +8571,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:4 Total Energy -40.2287121796\r\n", - "T00 ERR ... 2024-10-17 0:49:4 DIIs error 0.0296185737691\r\n", - "T00 ERR ... 2024-10-17 0:49:4 Delta Etot -0.0306607159857\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.2287121796\r\n", + "T00 ERR ... 2024-10-18 5:17:20 DIIs error 0.0296185737691\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Delta Etot -0.0306607159857\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:4 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:17:20 Iteration 5 of 100" ] }, { @@ -8597,11 +8583,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:4 Total Energy -40.2286042978\r\n", - "T00 ERR ... 2024-10-17 0:49:4 DIIs error 0.0311986208618\r\n", - "T00 ERR ... 2024-10-17 0:49:4 Delta Etot 0.000107881798925\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.2286042978\r\n", + "T00 ERR ... 2024-10-18 5:17:20 DIIs error 0.0311986208618\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Delta Etot 0.00010788179889\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:4 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:17:20 Iteration 6 of 100" ] }, { @@ -8609,11 +8595,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:4 Total Energy -40.2309556284\r\n", - "T00 ERR ... 2024-10-17 0:49:4 DIIs error 0.000318946182119\r\n", - "T00 ERR ... 2024-10-17 0:49:4 Delta Etot -0.00235133055183\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.2309556284\r\n", + "T00 ERR ... 2024-10-18 5:17:20 DIIs error 0.000318946182089\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Delta Etot -0.00235133055178\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:4 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:17:20 Iteration 7 of 100" ] }, { @@ -8621,11 +8607,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Total Energy -40.2309558832\r\n", - "T00 ERR ... 2024-10-17 0:49:5 DIIs error 2.04299058727e-05\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Delta Etot -2.54894743534e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.2309558832\r\n", + "T00 ERR ... 2024-10-18 5:17:20 DIIs error 2.0429905849e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Delta Etot -2.54894729323e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:5 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:17:20 Iteration 8 of 100" ] }, { @@ -8633,11 +8619,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Total Energy -40.2309558835\r\n", - "T00 ERR ... 2024-10-17 0:49:5 DIIs error 1.08204104827e-05\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Delta Etot -2.42962983066e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.2309558835\r\n", + "T00 ERR ... 2024-10-18 5:17:20 DIIs error 1.08204104445e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Delta Etot -2.42920350502e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:5 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:17:20 Iteration 9 of 100" ] }, { @@ -8645,11 +8631,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Total Energy -40.2309558839\r\n", - "T00 ERR ... 2024-10-17 0:49:5 DIIs error 3.49982306625e-06\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Delta Etot -3.88823195863e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.2309558839\r\n", + "T00 ERR ... 2024-10-18 5:17:20 DIIs error 3.49982301814e-06\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Delta Etot -3.88880039282e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:5 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:17:20 Iteration 10 of 100" ] }, { @@ -8657,11 +8643,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Total Energy -40.2309558839\r\n", - "T00 ERR ... 2024-10-17 0:49:5 DIIs error 9.09442068808e-07\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Delta Etot -4.53326265415e-11\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.2309558839\r\n", + "T00 ERR ... 2024-10-18 5:17:20 DIIs error 9.09442027763e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Delta Etot -4.53184156868e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:5 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:17:20 Iteration 11 of 100" ] }, { @@ -8669,13 +8655,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Total Energy -40.2309558839\r\n", - "T00 ERR ... 2024-10-17 0:49:5 DIIs error 1.36281155585e-09\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Delta Etot -2.95585778076e-12\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36281156e-09\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Final Single Point Energy -40.2309558839 Ha\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Final Local Exc contribution -5.18429662278 Ha\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Final Non Local Ex contribution -1.6392662868 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.2309558839\r\n", + "T00 ERR ... 2024-10-18 5:17:20 DIIs error 1.36281185802e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Delta Etot -2.9487523534e-12\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Total Energy has converged to -2.94875235e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36281186e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Final Single Point Energy -40.2309558839 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Final Local Exc contribution -5.18429662278 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:20 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", @@ -8695,17 +8681,17 @@ "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 ... 2024-10-17 0:49:5 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-10-18 5:17:20 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 ... 2024-10-17 0:49:5 DFT calculation took 1.807591657 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:49:5 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:49:5 GW level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:49:5 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:20 DFT calculation took 1.808710095 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:20 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:20 GW level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:20 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-10-17 0:49:5 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:20 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", @@ -8720,21 +8706,20 @@ "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 ... 2024-10-17 0:49:5 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-10-17 0:49:5 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-10-18 5:17:20 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:20 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 ... 2024-10-17 0:49:5 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:49:5 Calculated Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-10-18 5:17:20 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-10-18 5:17:20 Calculating Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -8742,7 +8727,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:17:20 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:20 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -8750,10 +8736,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-10-17 0:49:5 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-10-18 5:17:21 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-10-18 5:17:21 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -8780,8 +8766,8 @@ "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 ... 2024-10-17 0:49:5 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-10-17 0:49:5 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:21 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-10-18 5:17:21 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", @@ -8800,25 +8786,25 @@ "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 ... 2024-10-17 0:49:5 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:5 GW calculation took 0.133699489 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:5 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:49:5 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:49:5 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:49:5 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:5 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:5 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:5 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:49:5-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:5- Davidson ran for 0.007833434secs.\r\n", - "T00 ERR ... 2024-10-17 0:49:5-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-10-18 5:17:21 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:21 GW calculation took 0.130601703 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:21 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:21 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:21 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:21 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:21 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:21 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:21 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:21-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:21- Davidson ran for 0.00725354secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:21-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", - "T00 ERR ... T = 1 Omega = +11.590344971899 eV lamdba = +106.99 nm = +22.7897 = -11.1994\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", @@ -8828,11 +8814,11 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 5 Omega = +13.656575507219 eV lamdba = +90.80 nm = +22.2469 = -8.5903\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 6 Omega = +13.750177897105 eV lamdba = +90.18 nm = +22.2952 = -8.5451\r\n", + "T00 ERR ... T = 6 Omega = +13.750177897104 eV lamdba = +90.18 nm = +22.2952 = -8.5451\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 7 Omega = +13.943357642800 eV lamdba = +88.93 nm = +22.3953 = -8.4519\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +14.129606648008 eV lamdba = +87.76 nm = +22.7313 = -8.6017\r\n", + "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", @@ -8840,47 +8826,47 @@ "T00 ERR ... T = 10 Omega = +14.374752757973 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 ... 2024-10-17 0:49:5 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:5 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:49:5 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:49:5 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:49:5 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:5 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:5 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:5 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:49:5-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:5- Davidson ran for 0.008041404secs.\r\n", - "T00 ERR ... 2024-10-17 0:49:5-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-10-18 5:17:21 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:21 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:21 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:21 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:21 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:21 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:21 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:21 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:21-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:21- Davidson ran for 0.008237411secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:21-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:21 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 ... 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 ... 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 = +14.551119373006 eV lamdba = +85.22 nm = +22.7161 = +0.3388 = -8.5038\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 ... HOMO-0 -> LUMO+1 : 77.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601149540692 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 ... 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 ... 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 ... 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 = +14.990795226243 eV lamdba = +82.72 nm = +22.8544 = +0.7066 = -8.5701\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 ... \r\n", "T00 ERR ... S = 8 Omega = +15.014806800724 eV lamdba = +82.59 nm = +22.9069 = +0.6670 = -8.5590\r\n", @@ -8894,11 +8880,11 @@ "T00 ERR ... S = 10 Omega = +16.031817507850 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 ... 2024-10-17 0:49:5 BSE calculation took 0.018427238 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:49:5 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-10-18 5:17:21 BSE calculation took 0.017937613 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:21 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Evaluating interaction between polarregion 1 and qmregion 0" + "T00 ERR ... 2024-10-18 5:17:21 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Evaluating interaction between polarregion 1 and qmregion 0" ] }, { @@ -8914,14 +8900,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:49:5 CG: #iterations: 1, estimated error: 1.15274917525e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:17:21 CG: #iterations: 1, estimated error: 1.15274917948e-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 ... 2024-10-17 0:49:5 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Writing checkpoint to checkpoint_iter_11.hdf5" + "T00 ERR ... 2024-10-18 5:17:21 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Writing checkpoint to checkpoint_iter_11.hdf5" ] }, { @@ -8929,28 +8915,28 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.075990653e-06 RMS Dmat=3.268857238e-05 MaxDmat=0.0001881162356\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Region:polarregion 1 is converged deltaE=3.385795555e-07\r\n", - "T00 ERR ... 2024-10-17 0:49:5 --Total Energy all regions -39.72067494\r\n", - "T00 ERR ... 2024-10-17 0:49:5 --Inter Region SCF Iteration 12 of 50\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.075990646e-06 RMS Dmat=3.268857267e-05 MaxDmat=0.0001881162372\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Region:polarregion 1 is converged deltaE=3.385795574e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:21 --Total Energy all regions -39.72067494\r\n", + "T00 ERR ... 2024-10-18 5:17:21 --Inter Region SCF Iteration 12 of 50\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:49:5 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:21 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:21 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 ... 2024-10-17 0:49:5 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-10-17 0:49:6 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-10-17 0:49:6 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-10-17 0:49:6 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-10-17 0:49:6 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:49:6 Convergence Options:\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:21 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", @@ -8960,10 +8946,10 @@ "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 ... 2024-10-17 0:49:6 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:49:6 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:6 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-10-17 0:49:6 1350 External sites\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:17:21 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:21 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-10-18 5:17:21 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", @@ -9023,19 +9009,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:6 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-10-17 0:49:6 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-10-17 0:49:6 Using hybrid functional with alpha=0.25" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:49:6 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-10-17 0:49:6 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:49:6 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:17:21 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:17:21 Calculating atom density for C" ] }, { @@ -9043,7 +9022,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:6 Calculating atom density for H" + "T00 ERR ... 2024-10-18 5:17:22 Calculating atom density for H" ] }, { @@ -9051,10 +9030,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:6 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:17:22 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:6 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:17:22 Iteration 1 of 100" ] }, { @@ -9062,11 +9041,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.1456579855\r\n", - "T00 ERR ... 2024-10-17 0:49:7 DIIs error 0.219656567285\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:17:22 Total Energy -40.1456579855\r\n", + "T00 ERR ... 2024-10-18 5:17:22 DIIs error 0.219656567285\r\n", + "T00 ERR ... 2024-10-18 5:17:22 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:7 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:17:22 Iteration 2 of 100" ] }, { @@ -9074,11 +9053,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.1815763865\r\n", - "T00 ERR ... 2024-10-17 0:49:7 DIIs error 0.128764126699\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Delta Etot -0.0359184009341\r\n", + "T00 ERR ... 2024-10-18 5:17:22 Total Energy -40.1815763865\r\n", + "T00 ERR ... 2024-10-18 5:17:22 DIIs error 0.128764126699\r\n", + "T00 ERR ... 2024-10-18 5:17:22 Delta Etot -0.0359184009341\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:7 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:17:22 Iteration 3 of 100" ] }, { @@ -9086,11 +9065,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.1980506123\r\n", - "T00 ERR ... 2024-10-17 0:49:7 DIIs error 0.0793380633948\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Delta Etot -0.0164742257932\r\n", + "T00 ERR ... 2024-10-18 5:17:22 Total Energy -40.1980506123\r\n", + "T00 ERR ... 2024-10-18 5:17:22 DIIs error 0.0793380633948\r\n", + "T00 ERR ... 2024-10-18 5:17:22 Delta Etot -0.0164742257932\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:7 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:17:22 Iteration 4 of 100" ] }, { @@ -9098,11 +9077,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.2287113281\r\n", - "T00 ERR ... 2024-10-17 0:49:7 DIIs error 0.02961856188\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Delta Etot -0.0306607158591\r\n", + "T00 ERR ... 2024-10-18 5:17:22 Total Energy -40.2287113281\r\n", + "T00 ERR ... 2024-10-18 5:17:22 DIIs error 0.02961856188\r\n", + "T00 ERR ... 2024-10-18 5:17:22 Delta Etot -0.0306607158591\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:7 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:17:22 Iteration 5 of 100" ] }, { @@ -9110,11 +9089,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.2286034464\r\n", - "T00 ERR ... 2024-10-17 0:49:7 DIIs error 0.0311986091432\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Delta Etot 0.000107881764421\r\n", + "T00 ERR ... 2024-10-18 5:17:22 Total Energy -40.2286034464\r\n", + "T00 ERR ... 2024-10-18 5:17:22 DIIs error 0.0311986091432\r\n", + "T00 ERR ... 2024-10-18 5:17:22 Delta Etot 0.000107881764421\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:7 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:17:22 Iteration 6 of 100" ] }, { @@ -9122,11 +9101,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.2309547769\r\n", - "T00 ERR ... 2024-10-17 0:49:7 DIIs error 0.000318946011489\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Delta Etot -0.0023513305211\r\n", + "T00 ERR ... 2024-10-18 5:17:22 Total Energy -40.2309547769\r\n", + "T00 ERR ... 2024-10-18 5:17:22 DIIs error 0.000318946011558\r\n", + "T00 ERR ... 2024-10-18 5:17:22 Delta Etot -0.00235133052112\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:7 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:17:22 Iteration 7 of 100" ] }, { @@ -9134,11 +9113,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.2309550318\r\n", - "T00 ERR ... 2024-10-17 0:49:7 DIIs error 2.0429643815e-05\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Delta Etot -2.54894565899e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Total Energy -40.2309550318\r\n", + "T00 ERR ... 2024-10-18 5:17:23 DIIs error 2.04296438093e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Delta Etot -2.54894530372e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:7 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:17:23 Iteration 8 of 100" ] }, { @@ -9146,11 +9125,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.230955032\r\n", - "T00 ERR ... 2024-10-17 0:49:7 DIIs error 1.08203845919e-05\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Delta Etot -2.43062459049e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Total Energy -40.230955032\r\n", + "T00 ERR ... 2024-10-18 5:17:23 DIIs error 1.08203845956e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Delta Etot -2.43090880758e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:7 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:17:23 Iteration 9 of 100" ] }, { @@ -9158,11 +9137,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.2309550324\r\n", - "T00 ERR ... 2024-10-17 0:49:7 DIIs error 3.50016890436e-06\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Delta Etot -3.88801879581e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Total Energy -40.2309550324\r\n", + "T00 ERR ... 2024-10-18 5:17:23 DIIs error 3.5001689086e-06\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Delta Etot -3.88837406717e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:7 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:17:23 Iteration 10 of 100" ] }, { @@ -9170,11 +9149,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.2309550325\r\n", - "T00 ERR ... 2024-10-17 0:49:7 DIIs error 9.09461770187e-07\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Delta Etot -4.53397319689e-11\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Total Energy -40.2309550325\r\n", + "T00 ERR ... 2024-10-18 5:17:23 DIIs error 9.0946175014e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Delta Etot -4.53752591056e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:7 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:17:23 Iteration 11 of 100" ] }, { @@ -9182,13 +9161,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.2309550325\r\n", - "T00 ERR ... 2024-10-17 0:49:7 DIIs error 1.36286005848e-09\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Delta Etot -3.02691205434e-12\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Total Energy has converged to -3.02691205e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36286006e-09\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Final Single Point Energy -40.2309550325 Ha\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Final Local Exc contribution -5.18429662116 Ha\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Final Non Local Ex contribution -1.63926628625 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Total Energy -40.2309550325\r\n", + "T00 ERR ... 2024-10-18 5:17:23 DIIs error 1.36285778541e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Delta Etot -2.8990143619e-12\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Total Energy has converged to -2.89901436e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36285779e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Final Single Point Energy -40.2309550325 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Final Local Exc contribution -5.18429662116 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:23 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", @@ -9208,17 +9187,17 @@ "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 ... 2024-10-17 0:49:7 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-10-18 5:17:23 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 ... 2024-10-17 0:49:7 DFT calculation took 1.882255498 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:49:7 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:49:7 GW level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:49:7 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:23 DFT calculation took 1.884658741 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:23 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:23 GW level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:23 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-10-17 0:49:7 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:23 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", @@ -9233,21 +9212,21 @@ "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 ... 2024-10-17 0:49:7 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-10-17 0:49:7 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-10-18 5:17:23 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:23 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 ... 2024-10-17 0:49:7 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:49:7 Calculated Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-10-18 5:17:23 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:23 Calculated Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -9255,7 +9234,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:17:23 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -9263,10 +9242,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-10-17 0:49:7 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-10-17 0:49:7 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-10-18 5:17:23 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-10-18 5:17:23 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -9293,8 +9272,8 @@ "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 ... 2024-10-17 0:49:8 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-10-17 0:49:8 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:23 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-10-18 5:17:23 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", @@ -9313,27 +9292,27 @@ "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 ... 2024-10-17 0:49:8 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:8 GW calculation took 0.132499366 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:8 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:49:8 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:49:8 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:49:8 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:8 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:8 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:8 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:49:8-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:8- Davidson ran for 0.007290307secs.\r\n", - "T00 ERR ... 2024-10-17 0:49:8-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-10-18 5:17:23 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:23 GW calculation took 0.140059706 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:23 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:23 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:23 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:23 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:23 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:23 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:23 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:23-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:23- Davidson ran for 0.007206112secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:23-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:23 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", - "T00 ERR ... T = 2 Omega = +11.768476464369 eV lamdba = +105.37 nm = +22.9508 = -11.1824\r\n", + "T00 ERR ... T = 2 Omega = +11.768476464370 eV lamdba = +105.37 nm = +22.9508 = -11.1824\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 3 Omega = +11.827199979107 eV lamdba = +104.84 nm = +22.4839 = -10.6567\r\n", "T00 ERR ... \r\n", @@ -9350,39 +9329,46 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 9 Omega = +14.226411027886 eV lamdba = +87.16 nm = +22.8418 = -8.6154\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 10 Omega = +14.374764553029 eV lamdba = +86.26 nm = +22.8661 = -8.4913\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 ... 2024-10-17 0:49:8 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:8 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:49:8 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:49:8 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:49:8 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:8 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:8 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:8 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:49:8-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:8- Davidson ran for 0.008151156secs.\r\n", - "T00 ERR ... 2024-10-17 0:49:8-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-10-18 5:17:23 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:23 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:23 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:23 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:23 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:23 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:23 2 50 \t 9.32e-04 \t 40.00% converged" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:17:23 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:23-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:23- Davidson ran for 0.008595324secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:23-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:23 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 ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 3 Omega = +13.966251916704 eV lamdba = +88.79 nm = +21.3573 = +1.1861 = -8.5772\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 ... 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", @@ -9394,10 +9380,10 @@ "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 ... 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", @@ -9407,18 +9393,11 @@ "T00 ERR ... S = 10 Omega = +16.031818467737 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 ... \r\n", - "T00 ERR ... 2024-10-17 0:49:8 BSE calculation took 0.01794887 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:49:8 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-10-18 5:17:23 BSE calculation took 0.018561537 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:23 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Evaluating interaction between polarregion 1 and qmregion 0" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -9427,14 +9406,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:49:8 CG: #iterations: 0, estimated error: 2.59639220776e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:17:23 CG: #iterations: 0, estimated error: 2.59639220233e-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 ... 2024-10-17 0:49:8 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Writing checkpoint to checkpoint_iter_12.hdf5" + "T00 ERR ... 2024-10-18 5:17:23 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Writing checkpoint to checkpoint_iter_12.hdf5" ] }, { @@ -9442,35 +9421,28 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.057400412e-07 RMS Dmat=1.562126855e-05 MaxDmat=8.998904031e-05\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Region:polarregion 1 is converged deltaE=1.407804567e-07\r\n", - "T00 ERR ... 2024-10-17 0:49:8 --Total Energy all regions -39.72067419\r\n", - "T00 ERR ... 2024-10-17 0:49:8 --Inter Region SCF Iteration 13 of 50\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.057401123e-07 RMS Dmat=1.562126848e-05 MaxDmat=8.998903986e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Region:polarregion 1 is converged deltaE=1.407804565e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:23 --Total Energy all regions -39.72067419\r\n", + "T00 ERR ... 2024-10-18 5:17:23 --Inter Region SCF Iteration 13 of 50\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:23 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:23 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" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Convergence Options:\r\n", + "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", + "T00 ERR ... 2024-10-18 5:17:23 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:24 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-10-18 5:17:24 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-10-18 5:17:24 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-10-18 5:17:24 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:24 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", @@ -9480,10 +9452,10 @@ "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 ... 2024-10-17 0:49:8 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:49:8 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:8 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-10-17 0:49:8 1350 External sites\r\n", + "T00 ERR ... 2024-10-18 5:17:24 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:17:24 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:24 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-10-18 5:17:24 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", @@ -9543,9 +9515,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-10-18 5:17:24 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:17:24 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-10-18 5:17:24 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:24 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-10-18 5:17:24 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:17:24 Calculating atom density for C" ] }, { @@ -9553,9 +9528,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:49:8 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:17:24 Calculating atom density for H" ] }, { @@ -9563,18 +9536,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:9 Calculating atom density for H" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:49:9 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:17:24 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:9 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:17:24 Iteration 1 of 100" ] }, { @@ -9582,11 +9547,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:9 Total Energy -40.1456570578\r\n", - "T00 ERR ... 2024-10-17 0:49:9 DIIs error 0.219656567344\r\n", - "T00 ERR ... 2024-10-17 0:49:9 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.1456570578\r\n", + "T00 ERR ... 2024-10-18 5:17:25 DIIs error 0.219656567344\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:9 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:17:25 Iteration 2 of 100" ] }, { @@ -9594,11 +9559,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:9 Total Energy -40.1815754588\r\n", - "T00 ERR ... 2024-10-17 0:49:9 DIIs error 0.128764126813\r\n", - "T00 ERR ... 2024-10-17 0:49:9 Delta Etot -0.0359184010678\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.1815754588\r\n", + "T00 ERR ... 2024-10-18 5:17:25 DIIs error 0.128764126813\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Delta Etot -0.0359184010677\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:9 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:17:25 Iteration 3 of 100" ] }, { @@ -9606,11 +9571,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:9 Total Energy -40.1980496847\r\n", - "T00 ERR ... 2024-10-17 0:49:9 DIIs error 0.0793380634538\r\n", - "T00 ERR ... 2024-10-17 0:49:9 Delta Etot -0.0164742258849\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.1980496847\r\n", + "T00 ERR ... 2024-10-18 5:17:25 DIIs error 0.0793380634538\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Delta Etot -0.0164742258849\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:9 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:17:25 Iteration 4 of 100" ] }, { @@ -9618,11 +9583,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:9 Total Energy -40.2287104007\r\n", - "T00 ERR ... 2024-10-17 0:49:9 DIIs error 0.0296185567801\r\n", - "T00 ERR ... 2024-10-17 0:49:9 Delta Etot -0.0306607159877\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.2287104007\r\n", + "T00 ERR ... 2024-10-18 5:17:25 DIIs error 0.0296185567801\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Delta Etot -0.0306607159878\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:9 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:17:25 Iteration 5 of 100" ] }, { @@ -9630,11 +9595,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:9 Total Energy -40.228602519\r\n", - "T00 ERR ... 2024-10-17 0:49:9 DIIs error 0.0311986040824\r\n", - "T00 ERR ... 2024-10-17 0:49:9 Delta Etot 0.000107881740547\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.228602519\r\n", + "T00 ERR ... 2024-10-18 5:17:25 DIIs error 0.0311986040824\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Delta Etot 0.00010788174059\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:9 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:17:25 Iteration 6 of 100" ] }, { @@ -9642,11 +9607,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:9 Total Energy -40.2309538495\r\n", - "T00 ERR ... 2024-10-17 0:49:9 DIIs error 0.00031894590743\r\n", - "T00 ERR ... 2024-10-17 0:49:9 Delta Etot -0.00235133051966\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.2309538495\r\n", + "T00 ERR ... 2024-10-18 5:17:25 DIIs error 0.000318945907421\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Delta Etot -0.00235133051968\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:9 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:17:25 Iteration 7 of 100" ] }, { @@ -9654,11 +9619,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:9 Total Energy -40.2309541044\r\n", - "T00 ERR ... 2024-10-17 0:49:9 DIIs error 2.04295312967e-05\r\n", - "T00 ERR ... 2024-10-17 0:49:9 Delta Etot -2.54894487739e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.2309541044\r\n", + "T00 ERR ... 2024-10-18 5:17:25 DIIs error 2.04295312752e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Delta Etot -2.5489442379e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:9 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:17:25 Iteration 8 of 100" ] }, { @@ -9666,11 +9631,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Total Energy -40.2309541046\r\n", - "T00 ERR ... 2024-10-17 0:49:10 DIIs error 1.0820373356e-05\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Delta Etot -2.43012721057e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.2309541046\r\n", + "T00 ERR ... 2024-10-18 5:17:25 DIIs error 1.08203733425e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Delta Etot -2.42948772211e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:10 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:17:25 Iteration 9 of 100" ] }, { @@ -9678,11 +9643,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Total Energy -40.230954105\r\n", - "T00 ERR ... 2024-10-17 0:49:10 DIIs error 3.50031736501e-06\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Delta Etot -3.88851617572e-10\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.230954105\r\n", + "T00 ERR ... 2024-10-18 5:17:25 DIIs error 3.50031735356e-06\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Delta Etot -3.88851617572e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:10 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:17:25 Iteration 10 of 100" ] }, { @@ -9690,11 +9655,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Total Energy -40.2309541051\r\n", - "T00 ERR ... 2024-10-17 0:49:10 DIIs error 9.09470080777e-07\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Delta Etot -4.53539428236e-11\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.2309541051\r\n", + "T00 ERR ... 2024-10-18 5:17:25 DIIs error 9.09470084702e-07\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Delta Etot -4.54321025245e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:49:10 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:17:25 Iteration 11 of 100" ] }, { @@ -9702,13 +9667,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Total Energy -40.2309541051\r\n", - "T00 ERR ... 2024-10-17 0:49:10 DIIs error 1.36280635241e-09\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Delta Etot -3.00559577227e-12\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Total Energy has converged to -3.00559577e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36280635e-09\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Final Single Point Energy -40.2309541051 Ha\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Final Local Exc contribution -5.18429662085 Ha\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Final Non Local Ex contribution -1.63926628612 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.2309541051\r\n", + "T00 ERR ... 2024-10-18 5:17:25 DIIs error 1.36280193082e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Delta Etot -2.98427949019e-12\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Total Energy has converged to -2.98427949e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36280193e-09\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Final Single Point Energy -40.2309541051 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Final Local Exc contribution -5.18429662085 Ha\r\n", + "T00 ERR ... 2024-10-18 5:17:25 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", @@ -9728,17 +9693,17 @@ "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 ... 2024-10-17 0:49:10 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-10-18 5:17:25 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 ... 2024-10-17 0:49:10 DFT calculation took 1.811949266 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:49:10 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:49:10 GW level range [0:16]\r\n", - "T00 ERR ... 2024-10-17 0:49:10 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:25 DFT calculation took 1.835464963 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:25 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:25 GW level range [0:16]\r\n", + "T00 ERR ... 2024-10-18 5:17:25 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-10-17 0:49:10 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:25 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", @@ -9753,18 +9718,18 @@ "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 ... 2024-10-17 0:49:10 Using 2 threads\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-10-17 0:49:10 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-10-18 5:17:25 Using 2 threads\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:17:25 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 ... 2024-10-17 0:49:10 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Loaded Auxbasis Set aux-def2-svp" + "T00 ERR ... 2024-10-18 5:17:25 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Loaded Auxbasis Set aux-def2-svp" ] }, { @@ -9772,10 +9737,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:49:10 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-10-17 0:49:10 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:17:25 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:25 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-10-18 5:17:25 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -9783,10 +9748,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-10-17 0:49:10 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-10-18 5:17:25 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-10-18 5:17:25 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", @@ -9806,8 +9771,8 @@ "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 ... 2024-10-17 0:49:10 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-10-17 0:49:10 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:25 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-10-18 5:17:25 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", @@ -9826,32 +9791,25 @@ "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 ... 2024-10-17 0:49:10 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:10 GW calculation took 0.131522535 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:10 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:49:10 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:49:10 iter\tSearch Space\tNorm" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:49:10 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:10 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:10 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:10 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:49:10-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:10- Davidson ran for 0.00990199secs.\r\n", - "T00 ERR ... 2024-10-17 0:49:10-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-10-18 5:17:25 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:25 GW calculation took 0.131747704 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:25 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:25 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:25 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:25 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:25 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:25 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:25 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:25-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:25- Davidson ran for 0.007056972secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:25-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", - "T00 ERR ... T = 1 Omega = +11.590322009246 eV lamdba = +106.99 nm = +22.7896 = -11.1994\r\n", + "T00 ERR ... T = 1 Omega = +11.590322009247 eV lamdba = +106.99 nm = +22.7896 = -11.1994\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 2 Omega = +11.768478789870 eV lamdba = +105.37 nm = +22.9508 = -11.1824\r\n", "T00 ERR ... \r\n", @@ -9861,11 +9819,11 @@ "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 = +13.750151204386 eV lamdba = +90.18 nm = +22.2952 = -8.5451\r\n", + "T00 ERR ... T = 6 Omega = +13.750151204387 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", @@ -9873,24 +9831,31 @@ "T00 ERR ... T = 10 Omega = +14.374769677449 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 ... 2024-10-17 0:49:10 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:49:10 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:49:10 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-10-17 0:49:10 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-10-17 0:49:10 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:10 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:10 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:10 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:49:10-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:10- Davidson ran for 0.008125108secs.\r\n", - "T00 ERR ... 2024-10-17 0:49:10-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-10-18 5:17:25 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:17:25 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:17:25 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:17:25 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-10-18 5:17:25 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-10-18 5:17:25 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:25 1 35 \t 1.29e-02 \t 0.00% converged" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:17:25 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:26 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:17:26 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:17:26-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:26- Davidson ran for 0.010594223secs.\r\n", + "T00 ERR ... 2024-10-18 5:17:26-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:17:26 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \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 ... 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 = +13.899862166586 eV lamdba = +89.21 nm = +21.2939 = +1.0286 = -8.4226\r\n", @@ -9902,7 +9867,7 @@ "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \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 ... 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 = +14.601148654678 eV lamdba = +84.92 nm = +22.7821 = +0.3234 = -8.5043\r\n", @@ -9914,10 +9879,10 @@ "T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \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 ... 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", @@ -9927,11 +9892,11 @@ "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 ... 2024-10-17 0:49:10 BSE calculation took 0.020601492 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:49:10 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-10-18 5:17:26 BSE calculation took 0.020138452 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:17:26 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:26 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:26 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -9940,21 +9905,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Evaluating interaction between polarregion 1 and staticregion 2" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:49:10 CG: #iterations: 0, estimated error: 1.32052616657e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:26 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:26 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:17:26 CG: #iterations: 0, estimated error: 1.3205261651e-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 ... 2024-10-17 0:49:10 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Writing checkpoint to checkpoint_iter_13.hdf5" + "T00 ERR ... 2024-10-18 5:17:26 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-10-18 5:17:26 Writing checkpoint to checkpoint_iter_13.hdf5" ] }, { @@ -9962,10 +9920,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is converged deltaE=8.250861967e-07 RMS Dmat=6.674983897e-06 MaxDmat=3.834895694e-05\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Region:polarregion 1 is converged deltaE=8.901880286e-08\r\n", - "T00 ERR ... 2024-10-17 0:49:10 --Total Energy all regions -39.72067327\r\n", - "T00 ERR ... 2024-10-17 0:49:10 Job converged after 13 iterations.\r\n", + "T00 ERR ... Region:qmregion 0 is converged deltaE=8.25086147e-07 RMS Dmat=6.674983827e-06 MaxDmat=3.83489566e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:26 Region:polarregion 1 is converged deltaE=8.901880222e-08\r\n", + "T00 ERR ... 2024-10-18 5:17:26 --Total Energy all regions -39.72067327\r\n", + "T00 ERR ... 2024-10-18 5:17:26 Job converged after 13 iterations.\r\n", "T00 ERR ... Next State is: s1\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -10025,10 +9983,10 @@ "execution_count": 28, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:49:11.507259Z", - "iopub.status.busy": "2024-10-17T00:49:11.506847Z", - "iopub.status.idle": "2024-10-17T00:49:11.509564Z", - "shell.execute_reply": "2024-10-17T00:49:11.508923Z" + "iopub.execute_input": "2024-10-18T05:17:27.039390Z", + "iopub.status.busy": "2024-10-18T05:17:27.039073Z", + "iopub.status.idle": "2024-10-18T05:17:27.041992Z", + "shell.execute_reply": "2024-10-18T05:17:27.041328Z" } }, "outputs": [], diff --git a/_sources/xtp-tutorials/QMMM_LAMMPS.ipynb.txt b/_sources/xtp-tutorials/QMMM_LAMMPS.ipynb.txt index 139d44c8..cc2e3338 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": "2024-10-17T00:49:14.053318Z", - "iopub.status.busy": "2024-10-17T00:49:14.053129Z", - "iopub.status.idle": "2024-10-17T00:49:14.182749Z", - "shell.execute_reply": "2024-10-17T00:49:14.182200Z" + "iopub.execute_input": "2024-10-18T05:17:29.558495Z", + "iopub.status.busy": "2024-10-18T05:17:29.558069Z", + "iopub.status.idle": "2024-10-18T05:17:29.686828Z", + "shell.execute_reply": "2024-10-18T05:17:29.686296Z" } }, "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_tools, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\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": "2024-10-17T00:49:14.186049Z", - "iopub.status.busy": "2024-10-17T00:49:14.185638Z", - "iopub.status.idle": "2024-10-17T00:49:14.296465Z", - "shell.execute_reply": "2024-10-17T00:49:14.295826Z" + "iopub.execute_input": "2024-10-18T05:17:29.689726Z", + "iopub.status.busy": "2024-10-18T05:17:29.689383Z", + "iopub.status.idle": "2024-10-18T05:17:29.799699Z", + "shell.execute_reply": "2024-10-18T05:17:29.799124Z" } }, "outputs": [], @@ -141,10 +141,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:49:14.299214Z", - "iopub.status.busy": "2024-10-17T00:49:14.299028Z", - "iopub.status.idle": "2024-10-17T00:49:16.869753Z", - "shell.execute_reply": "2024-10-17T00:49:16.869086Z" + "iopub.execute_input": "2024-10-18T05:17:29.802473Z", + "iopub.status.busy": "2024-10-18T05:17:29.802028Z", + "iopub.status.idle": "2024-10-18T05:17:32.334957Z", + "shell.execute_reply": "2024-10-18T05:17:32.334250Z" } }, "outputs": [], @@ -173,10 +173,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:49:16.873040Z", - "iopub.status.busy": "2024-10-17T00:49:16.872642Z", - "iopub.status.idle": "2024-10-17T00:49:18.067262Z", - "shell.execute_reply": "2024-10-17T00:49:18.066601Z" + "iopub.execute_input": "2024-10-18T05:17:32.338043Z", + "iopub.status.busy": "2024-10-18T05:17:32.337853Z", + "iopub.status.idle": "2024-10-18T05:17:33.512487Z", + "shell.execute_reply": "2024-10-18T05:17:33.511967Z" } }, "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... mapchecker\r\n", @@ -264,10 +264,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:49:18.070568Z", - "iopub.status.busy": "2024-10-17T00:49:18.070361Z", - "iopub.status.idle": "2024-10-17T00:49:18.196612Z", - "shell.execute_reply": "2024-10-17T00:49:18.196006Z" + "iopub.execute_input": "2024-10-18T05:17:33.515489Z", + "iopub.status.busy": "2024-10-18T05:17:33.515285Z", + "iopub.status.idle": "2024-10-18T05:17:33.641902Z", + "shell.execute_reply": "2024-10-18T05:17:33.641350Z" } }, "outputs": [ @@ -296,10 +296,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:49:18.199546Z", - "iopub.status.busy": "2024-10-17T00:49:18.199156Z", - "iopub.status.idle": "2024-10-17T00:49:20.293865Z", - "shell.execute_reply": "2024-10-17T00:49:20.293236Z" + "iopub.execute_input": "2024-10-18T05:17:33.644459Z", + "iopub.status.busy": "2024-10-18T05:17:33.644263Z", + "iopub.status.idle": "2024-10-18T05:17:35.711554Z", + "shell.execute_reply": "2024-10-18T05:17:35.710901Z" } }, "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... neighborlist\r\n", @@ -343,7 +343,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "****" + "*****" ] }, { @@ -357,35 +357,35 @@ "name": "stdout", "output_type": "stream", "text": [ - "******" + "*****" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "******" + "*******" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "********" + "*******" ] }, { "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": "2024-10-17T00:49:20.296959Z", - "iopub.status.busy": "2024-10-17T00:49:20.296632Z", - "iopub.status.idle": "2024-10-17T00:49:21.924424Z", - "shell.execute_reply": "2024-10-17T00:49:21.923886Z" + "iopub.execute_input": "2024-10-18T05:17:35.714715Z", + "iopub.status.busy": "2024-10-18T05:17:35.714493Z", + "iopub.status.idle": "2024-10-18T05:17:37.321824Z", + "shell.execute_reply": "2024-10-18T05:17:37.321276Z" } }, "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... einternal\r\n", @@ -481,10 +481,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:49:21.927438Z", - "iopub.status.busy": "2024-10-17T00:49:21.927042Z", - "iopub.status.idle": "2024-10-17T00:49:22.852185Z", - "shell.execute_reply": "2024-10-17T00:49:22.851564Z" + "iopub.execute_input": "2024-10-18T05:17:37.324876Z", + "iopub.status.busy": "2024-10-18T05:17:37.324433Z", + "iopub.status.idle": "2024-10-18T05:17:38.240772Z", + "shell.execute_reply": "2024-10-18T05:17:38.240266Z" } }, "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -572,10 +572,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:49:22.855159Z", - "iopub.status.busy": "2024-10-17T00:49:22.854968Z", - "iopub.status.idle": "2024-10-17T00:49:23.417172Z", - "shell.execute_reply": "2024-10-17T00:49:23.416518Z" + "iopub.execute_input": "2024-10-18T05:17:38.243593Z", + "iopub.status.busy": "2024-10-18T05:17:38.243389Z", + "iopub.status.idle": "2024-10-18T05:17:38.804529Z", + "shell.execute_reply": "2024-10-18T05:17:38.803896Z" } }, "outputs": [], @@ -599,10 +599,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:49:23.420159Z", - "iopub.status.busy": "2024-10-17T00:49:23.419954Z", - "iopub.status.idle": "2024-10-17T00:49:27.111077Z", - "shell.execute_reply": "2024-10-17T00:49:27.110372Z" + "iopub.execute_input": "2024-10-18T05:17:38.807414Z", + "iopub.status.busy": "2024-10-18T05:17:38.807035Z", + "iopub.status.idle": "2024-10-18T05:17:42.460978Z", + "shell.execute_reply": "2024-10-18T05:17:42.460474Z" } }, "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -667,44 +667,44 @@ "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 ... 2024-10-17 0:49:24 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-10-17 0:49:24 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:49:24 CG: #iterations: 6, estimated error: 1.81713e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-10-18 5:17:39 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:17:39 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 ... 2024-10-17 0:49:24 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", - "T00 ERR ... Reporting job results" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:39 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 = 1\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 ... 2024-10-17 0:49:24 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-10-17 0:49:24 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:49:24 CG: #iterations: 7, estimated error: 2.932571714e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-10-18 5:17:39 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:17:39 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 ... 2024-10-17 0:49:24 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Writing checkpoint to checkpoint_iter_1.hdf5" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", @@ -712,25 +712,18 @@ "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 ... 2024-10-17 0:49:24 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-10-17 0:49:24 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:49:24 CG: #iterations: 7, estimated error: 2.093123816e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-10-18 5:17:39 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:17:39 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 ... 2024-10-17 0:49:24 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Writing checkpoint to checkpoint_iter_1.hdf5" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:39 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", @@ -738,18 +731,25 @@ "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 ... 2024-10-17 0:49:24 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-10-17 0:49:24 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", - "T00 ERR ... 2024-10-17 0:49:24 CG: #iterations: 5, estimated error: 3.321625188e-05\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-10-18 5:17:39 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", + "T00 ERR ... 2024-10-18 5:17:39 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 ... 2024-10-17 0:49:24 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:49:24 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:17:39 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job" @@ -799,7 +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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -860,10 +860,10 @@ "execution_count": 11, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:49:27.114243Z", - "iopub.status.busy": "2024-10-17T00:49:27.113853Z", - "iopub.status.idle": "2024-10-17T00:49:28.411176Z", - "shell.execute_reply": "2024-10-17T00:49:28.410467Z" + "iopub.execute_input": "2024-10-18T05:17:42.463789Z", + "iopub.status.busy": "2024-10-18T05:17:42.463582Z", + "iopub.status.idle": "2024-10-18T05:17:43.744432Z", + "shell.execute_reply": "2024-10-18T05:17:43.743898Z" } }, "outputs": [ @@ -878,7 +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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... eanalyze\r\n", @@ -950,10 +950,10 @@ "execution_count": 12, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:49:28.414683Z", - "iopub.status.busy": "2024-10-17T00:49:28.414283Z", - "iopub.status.idle": "2024-10-17T00:49:28.525456Z", - "shell.execute_reply": "2024-10-17T00:49:28.524829Z" + "iopub.execute_input": "2024-10-18T05:17:43.747432Z", + "iopub.status.busy": "2024-10-18T05:17:43.747063Z", + "iopub.status.idle": "2024-10-18T05:17:43.858107Z", + "shell.execute_reply": "2024-10-18T05:17:43.857555Z" } }, "outputs": [ @@ -987,10 +987,10 @@ "execution_count": 13, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:49:28.528505Z", - "iopub.status.busy": "2024-10-17T00:49:28.528116Z", - "iopub.status.idle": "2024-10-17T00:49:28.638867Z", - "shell.execute_reply": "2024-10-17T00:49:28.638220Z" + "iopub.execute_input": "2024-10-18T05:17:43.860661Z", + "iopub.status.busy": "2024-10-18T05:17:43.860479Z", + "iopub.status.idle": "2024-10-18T05:17:43.970287Z", + "shell.execute_reply": "2024-10-18T05:17:43.969697Z" } }, "outputs": [ @@ -1040,10 +1040,10 @@ "execution_count": 14, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:49:28.642781Z", - "iopub.status.busy": "2024-10-17T00:49:28.642274Z", - "iopub.status.idle": "2024-10-17T00:49:29.823584Z", - "shell.execute_reply": "2024-10-17T00:49:29.822878Z" + "iopub.execute_input": "2024-10-18T05:17:43.972911Z", + "iopub.status.busy": "2024-10-18T05:17:43.972714Z", + "iopub.status.idle": "2024-10-18T05:17:45.143264Z", + "shell.execute_reply": "2024-10-18T05:17:45.142568Z" } }, "outputs": [ @@ -1058,7 +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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", @@ -1116,10 +1116,10 @@ "execution_count": 15, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:49:29.826750Z", - "iopub.status.busy": "2024-10-17T00:49:29.826547Z", - "iopub.status.idle": "2024-10-17T00:49:52.590710Z", - "shell.execute_reply": "2024-10-17T00:49:52.590145Z" + "iopub.execute_input": "2024-10-18T05:17:45.146370Z", + "iopub.status.busy": "2024-10-18T05:17:45.145982Z", + "iopub.status.idle": "2024-10-18T05:18:07.774270Z", + "shell.execute_reply": "2024-10-18T05:18:07.773631Z" } }, "outputs": [ @@ -1134,7 +1134,7 @@ "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", @@ -1167,7 +1167,7 @@ "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2024-10-17 0:49:30 Evaluating site 0\r\n", + "T00 ERR ... 2024-10-18 5:17:45 Evaluating site 0\r\n", "T00 ERR ... Running DFT" ] }, @@ -1193,8 +1193,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:38 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08\r\n", - "T00 ERR ... 2024-10-17 0:49:38 Calculating ESP at CHELPG grid points" + "T00 ERR ... 2024-10-18 5:17:53 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08\r\n", + "T00 ERR ... 2024-10-18 5:17:53 Calculating ESP at CHELPG grid points" ] }, { @@ -1202,8 +1202,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:41 Netcharge constrained to -0\r\n", - "T00 ERR ... Sum of fitted charges: -1.00614e-15\r\n", + "T00 ERR ... 2024-10-18 5:17:56 Netcharge constrained to -0\r\n", + "T00 ERR ... Sum of fitted charges: -8.74301e-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", @@ -1211,20 +1211,13 @@ "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 ... 2024-10-17 0:49:41 Finished evaluating site 0\r\n", - "T00 ERR ... Saving data to molecule_0.orb" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "T00 ERR ... 2024-10-18 5:17:56 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 ... 2024-10-17 0:49:41 Evaluating site 1\r\n", + "T00 ERR ... 2024-10-18 5:17:56 Evaluating site 1\r\n", "T00 ERR ... Running DFT" ] }, @@ -1249,9 +1242,15 @@ "name": "stdout", "output_type": "stream", "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:49:49 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n", - "T00 ERR ... 2024-10-17 0:49:49 Calculating ESP at CHELPG grid points" + "\r\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "T00 ERR ... 2024-10-18 5:18:4 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n", + "T00 ERR ... 2024-10-18 5:18:4 Calculating ESP at CHELPG grid points" ] }, { @@ -1259,8 +1258,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:49:52 Netcharge constrained to 0\r\n", - "T00 ERR ... Sum of fitted charges: 6.93889e-16\r\n", + "T00 ERR ... 2024-10-18 5:18:7 Netcharge constrained to 0\r\n", + "T00 ERR ... Sum of fitted charges: 6.52256e-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", @@ -1268,11 +1267,12 @@ "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 ... 2024-10-17 0:49:52 Finished evaluating site 1\r\n", + "T00 ERR ... 2024-10-18 5:18:7 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" + "T00 ERR ... Requesting next job\r\n", + "T00 ERR ... Assign jobs from stack" ] }, { @@ -1280,9 +1280,9 @@ "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)" + "T00 ERR ... Next job: ID = - (none available)\r\n", + "MST ERR Assign jobs from stack" ] }, { @@ -1290,7 +1290,6 @@ "output_type": "stream", "text": [ "\r\n", - "MST ERR Assign jobs from stack\r\n", "Changes have not been written to state file.\r\n" ] } @@ -1333,10 +1332,10 @@ "execution_count": 16, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:49:52.594342Z", - "iopub.status.busy": "2024-10-17T00:49:52.594118Z", - "iopub.status.idle": "2024-10-17T00:49:54.873616Z", - "shell.execute_reply": "2024-10-17T00:49:54.873024Z" + "iopub.execute_input": "2024-10-18T05:18:07.777520Z", + "iopub.status.busy": "2024-10-18T05:18:07.777122Z", + "iopub.status.idle": "2024-10-18T05:18:10.048272Z", + "shell.execute_reply": "2024-10-18T05:18:10.047775Z" } }, "outputs": [ @@ -1351,7 +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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1400,10 +1399,10 @@ "execution_count": 17, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:49:54.876559Z", - "iopub.status.busy": "2024-10-17T00:49:54.876175Z", - "iopub.status.idle": "2024-10-17T00:49:55.295650Z", - "shell.execute_reply": "2024-10-17T00:49:55.294997Z" + "iopub.execute_input": "2024-10-18T05:18:10.051082Z", + "iopub.status.busy": "2024-10-18T05:18:10.050702Z", + "iopub.status.idle": "2024-10-18T05:18:10.471487Z", + "shell.execute_reply": "2024-10-18T05:18:10.470792Z" } }, "outputs": [], @@ -1424,10 +1423,10 @@ "execution_count": 18, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:49:55.298785Z", - "iopub.status.busy": "2024-10-17T00:49:55.298403Z", - "iopub.status.idle": "2024-10-17T00:50:30.991822Z", - "shell.execute_reply": "2024-10-17T00:50:30.991187Z" + "iopub.execute_input": "2024-10-18T05:18:10.474879Z", + "iopub.status.busy": "2024-10-18T05:18:10.474450Z", + "iopub.status.idle": "2024-10-18T05:18:46.050806Z", + "shell.execute_reply": "2024-10-18T05:18:46.050127Z" } }, "outputs": [ @@ -1442,7 +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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1489,7 +1488,7 @@ "text": [ "\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2024-10-17 0:50:3 Evaluating pair 0 [0:1] out of 90067\r\n", + "T00 ERR ... 2024-10-18 5:18:18 Evaluating pair 0 [0:1] out of 90067\r\n", "T00 ERR ... Running DFT" ] }, @@ -1517,7 +1516,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:22 Finished evaluating pair 0:1\r\n", + "T00 ERR ... 2024-10-18 5:18:37 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", @@ -1574,10 +1573,10 @@ "execution_count": 19, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:50:30.995013Z", - "iopub.status.busy": "2024-10-17T00:50:30.994670Z", - "iopub.status.idle": "2024-10-17T00:50:33.996801Z", - "shell.execute_reply": "2024-10-17T00:50:33.996156Z" + "iopub.execute_input": "2024-10-18T05:18:46.054130Z", + "iopub.status.busy": "2024-10-18T05:18:46.053777Z", + "iopub.status.idle": "2024-10-18T05:18:49.045453Z", + "shell.execute_reply": "2024-10-18T05:18:49.044831Z" } }, "outputs": [ @@ -1592,7 +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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1655,10 +1654,10 @@ "execution_count": 20, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:50:33.999900Z", - "iopub.status.busy": "2024-10-17T00:50:33.999698Z", - "iopub.status.idle": "2024-10-17T00:50:34.110450Z", - "shell.execute_reply": "2024-10-17T00:50:34.109962Z" + "iopub.execute_input": "2024-10-18T05:18:49.048785Z", + "iopub.status.busy": "2024-10-18T05:18:49.048327Z", + "iopub.status.idle": "2024-10-18T05:18:49.159203Z", + "shell.execute_reply": "2024-10-18T05:18:49.158614Z" } }, "outputs": [ @@ -1728,10 +1727,10 @@ "execution_count": 21, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:50:34.113003Z", - "iopub.status.busy": "2024-10-17T00:50:34.112808Z", - "iopub.status.idle": "2024-10-17T00:50:34.223202Z", - "shell.execute_reply": "2024-10-17T00:50:34.222580Z" + "iopub.execute_input": "2024-10-18T05:18:49.161874Z", + "iopub.status.busy": "2024-10-18T05:18:49.161677Z", + "iopub.status.idle": "2024-10-18T05:18:49.271561Z", + "shell.execute_reply": "2024-10-18T05:18:49.270984Z" } }, "outputs": [ @@ -1783,10 +1782,10 @@ "execution_count": 22, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:50:34.225858Z", - "iopub.status.busy": "2024-10-17T00:50:34.225659Z", - "iopub.status.idle": "2024-10-17T00:51:02.840688Z", - "shell.execute_reply": "2024-10-17T00:51:02.840143Z" + "iopub.execute_input": "2024-10-18T05:18:49.274466Z", + "iopub.status.busy": "2024-10-18T05:18:49.273992Z", + "iopub.status.idle": "2024-10-18T05:19:17.540542Z", + "shell.execute_reply": "2024-10-18T05:19:17.540039Z" } }, "outputs": [ @@ -1801,7 +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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -1838,14 +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 ... 2024-10-17 0:50:34 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n", - "T00 ERR ... 2024-10-17 0:50:34 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-10-17 0:50:34 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-10-17 0:50:34 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:50:34 Evaluating interaction between qmregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:18:49 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n", + "T00 ERR ... 2024-10-18 5:18:49 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-10-18 5:18:49 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-10-18 5:18:49 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:18:49 Evaluating interaction between qmregion 0 and staticregion 1\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:50:34 Using 4 threads\r\n", - "T00 ERR ... 2024-10-17 0:50:34 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:18:49 Using 4 threads\r\n", + "T00 ERR ... 2024-10-18 5:18:49 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", @@ -1856,12 +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 ... 2024-10-17 0:50:34 Loaded DFT Basis Set 3-21G with 57 functions\r\n", - "T00 ERR ... 2024-10-17 0:50:34 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", - "T00 ERR ... 2024-10-17 0:50:34 Total number of electrons: 44\r\n", - "T00 ERR ... 2024-10-17 0:50:34 Smallest value of AOOverlap matrix is 0.00446806\r\n", - "T00 ERR ... 2024-10-17 0:50:34 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:50:34 Convergence Options:\r\n", + "T00 ERR ... 2024-10-18 5:18:49 Loaded DFT Basis Set 3-21G with 57 functions\r\n", + "T00 ERR ... 2024-10-18 5:18:50 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", + "T00 ERR ... 2024-10-18 5:18:50 Total number of electrons: 44\r\n", + "T00 ERR ... 2024-10-18 5:18:50 Smallest value of AOOverlap matrix is 0.00446806\r\n", + "T00 ERR ... 2024-10-18 5:18:50 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:18:50 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", @@ -1878,10 +1877,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:35 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-10-17 0:50:35 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:50:35 Nuclear Repulsion Energy is 206.268375\r\n", - "T00 ERR ... 2024-10-17 0:50:35 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-10-18 5:18:50 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:18:50 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:18:50 Nuclear Repulsion Energy is 206.268375\r\n", + "T00 ERR ... 2024-10-18 5:18:50 Using hybrid functional with alpha=0.25" ] }, { @@ -1889,7 +1888,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:35 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:18:50 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -1897,8 +1896,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:35 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:50:35 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:18:50 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:18:50 Calculating atom density for C" ] }, { @@ -1906,7 +1905,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:36 Calculating atom density for S" + "T00 ERR ... 2024-10-18 5:18:51 Calculating atom density for S" ] }, { @@ -1914,7 +1913,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:37 Calculating atom density for H" + "T00 ERR ... 2024-10-18 5:18:52 Calculating atom density for H" ] }, { @@ -1922,10 +1921,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:37 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:18:52 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:37 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:18:52 Iteration 1 of 100" ] }, { @@ -1933,11 +1932,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:37 Total Energy -550.081600252\r\n", - "T00 ERR ... 2024-10-17 0:50:37 DIIs error 0.200026975238\r\n", - "T00 ERR ... 2024-10-17 0:50:37 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:18:52 Total Energy -550.081600252\r\n", + "T00 ERR ... 2024-10-18 5:18:52 DIIs error 0.200026975238\r\n", + "T00 ERR ... 2024-10-18 5:18:52 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:37 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:18:52 Iteration 2 of 100" ] }, { @@ -1945,11 +1944,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:38 Total Energy -550.145805792\r\n", - "T00 ERR ... 2024-10-17 0:50:38 DIIs error 0.125909450063\r\n", - "T00 ERR ... 2024-10-17 0:50:38 Delta Etot -0.0642055404962\r\n", + "T00 ERR ... 2024-10-18 5:18:53 Total Energy -550.145805792\r\n", + "T00 ERR ... 2024-10-18 5:18:53 DIIs error 0.125909450063\r\n", + "T00 ERR ... 2024-10-18 5:18:53 Delta Etot -0.0642055404959\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:38 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:18:53 Iteration 3 of 100" ] }, { @@ -1957,11 +1956,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:38 Total Energy -550.17882103\r\n", - "T00 ERR ... 2024-10-17 0:50:38 DIIs error 0.0831559035579\r\n", - "T00 ERR ... 2024-10-17 0:50:38 Delta Etot -0.0330152381979\r\n", + "T00 ERR ... 2024-10-18 5:18:53 Total Energy -550.17882103\r\n", + "T00 ERR ... 2024-10-18 5:18:53 DIIs error 0.0831559035579\r\n", + "T00 ERR ... 2024-10-18 5:18:53 Delta Etot -0.0330152381988\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:38 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:18:53 Iteration 4 of 100" ] }, { @@ -1969,11 +1968,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:38 Total Energy -550.244109338\r\n", - "T00 ERR ... 2024-10-17 0:50:38 DIIs error 0.0176318536782\r\n", - "T00 ERR ... 2024-10-17 0:50:38 Delta Etot -0.0652883080869\r\n", + "T00 ERR ... 2024-10-18 5:18:53 Total Energy -550.244109338\r\n", + "T00 ERR ... 2024-10-18 5:18:53 DIIs error 0.0176318536782\r\n", + "T00 ERR ... 2024-10-18 5:18:53 Delta Etot -0.0652883080867\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:38 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:18:53 Iteration 5 of 100" ] }, { @@ -1981,11 +1980,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:38 Total Energy -550.244947894\r\n", - "T00 ERR ... 2024-10-17 0:50:38 DIIs error 0.014988914191\r\n", - "T00 ERR ... 2024-10-17 0:50:38 Delta Etot -0.00083855558546\r\n", + "T00 ERR ... 2024-10-18 5:18:53 Total Energy -550.244947894\r\n", + "T00 ERR ... 2024-10-18 5:18:53 DIIs error 0.014988914191\r\n", + "T00 ERR ... 2024-10-18 5:18:53 Delta Etot -0.000838555586029\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:38 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:18:53 Iteration 6 of 100" ] }, { @@ -1993,11 +1992,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:38 Total Energy -550.247082976\r\n", - "T00 ERR ... 2024-10-17 0:50:38 DIIs error 0.00309252747743\r\n", - "T00 ERR ... 2024-10-17 0:50:38 Delta Etot -0.00213508168372\r\n", + "T00 ERR ... 2024-10-18 5:18:53 Total Energy -550.247082976\r\n", + "T00 ERR ... 2024-10-18 5:18:53 DIIs error 0.00309252747718\r\n", + "T00 ERR ... 2024-10-18 5:18:53 Delta Etot -0.0021350816844\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:38 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:18:53 Iteration 7 of 100" ] }, { @@ -2005,11 +2004,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:38 Total Energy -550.246906584\r\n", - "T00 ERR ... 2024-10-17 0:50:38 DIIs error 0.00444659224066\r\n", - "T00 ERR ... 2024-10-17 0:50:38 Delta Etot 0.000176391449031\r\n", + "T00 ERR ... 2024-10-18 5:18:53 Total Energy -550.246906584\r\n", + "T00 ERR ... 2024-10-18 5:18:53 DIIs error 0.00444659224049\r\n", + "T00 ERR ... 2024-10-18 5:18:53 Delta Etot 0.000176391450509\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:38 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:18:53 Iteration 8 of 100" ] }, { @@ -2017,11 +2016,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:39 Total Energy -550.247215354\r\n", - "T00 ERR ... 2024-10-17 0:50:39 DIIs error 0.000901969582634\r\n", - "T00 ERR ... 2024-10-17 0:50:39 Delta Etot -0.000308769826916\r\n", + "T00 ERR ... 2024-10-18 5:18:54 Total Energy -550.247215354\r\n", + "T00 ERR ... 2024-10-18 5:18:54 DIIs error 0.000901969583105\r\n", + "T00 ERR ... 2024-10-18 5:18:54 Delta Etot -0.000308769827939\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:39 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:18:54 Iteration 9 of 100" ] }, { @@ -2029,11 +2028,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:39 Total Energy -550.247224135\r\n", - "T00 ERR ... 2024-10-17 0:50:39 DIIs error 1.66359411686e-05\r\n", - "T00 ERR ... 2024-10-17 0:50:39 Delta Etot -8.78082528288e-06\r\n", + "T00 ERR ... 2024-10-18 5:18:54 Total Energy -550.247224135\r\n", + "T00 ERR ... 2024-10-18 5:18:54 DIIs error 1.66359412049e-05\r\n", + "T00 ERR ... 2024-10-18 5:18:54 Delta Etot -8.78082494182e-06\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:39 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:18:54 Iteration 10 of 100" ] }, { @@ -2041,11 +2040,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:39 Total Energy -550.247224137\r\n", - "T00 ERR ... 2024-10-17 0:50:39 DIIs error 7.44816651955e-06\r\n", - "T00 ERR ... 2024-10-17 0:50:39 Delta Etot -2.13924522541e-09\r\n", + "T00 ERR ... 2024-10-18 5:18:54 Total Energy -550.247224137\r\n", + "T00 ERR ... 2024-10-18 5:18:54 DIIs error 7.44816654743e-06\r\n", + "T00 ERR ... 2024-10-18 5:18:54 Delta Etot -2.13844941754e-09\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:39 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:18:54 Iteration 11 of 100" ] }, { @@ -2053,11 +2052,21 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:39 Total Energy -550.247224137\r\n", - "T00 ERR ... 2024-10-17 0:50:39 DIIs error 4.09973588505e-06\r\n", - "T00 ERR ... 2024-10-17 0:50:39 Delta Etot -3.84602572012e-10\r\n", + "T00 ERR ... 2024-10-18 5:18:54 Total Energy -550.247224137\r\n", + "T00 ERR ... 2024-10-18 5:18:54 DIIs error 4.0997358913e-06\r\n", + "T00 ERR ... 2024-10-18 5:18:54 Delta Etot -3.86080500903e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:39 Iteration 12 of 100" + "T00 ERR ... 2024-10-18 5:18:54 Iteration 12 of 100" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:18:54 Total Energy -550.247224138\r\n", + "T00 ERR ... 2024-10-18 5:18:54 DIIs error 3.57983847241e-07\r\n", + "T00 ERR ... 2024-10-18 5:18:54 Delta Etot -1.75532477442e-10" ] }, { @@ -2065,11 +2074,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:39 Total Energy -550.247224138\r\n", - "T00 ERR ... 2024-10-17 0:50:39 DIIs error 3.57983846172e-07\r\n", - "T00 ERR ... 2024-10-17 0:50:39 Delta Etot -1.76896719495e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:39 Iteration 13 of 100" + "T00 ERR ... 2024-10-18 5:18:54 Iteration 13 of 100" ] }, { @@ -2077,11 +2083,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:39 Total Energy -550.247224138\r\n", - "T00 ERR ... 2024-10-17 0:50:39 DIIs error 3.53011640421e-07\r\n", - "T00 ERR ... 2024-10-17 0:50:39 Delta Etot -2.27373675443e-12\r\n", + "T00 ERR ... 2024-10-18 5:18:54 Total Energy -550.247224138\r\n", + "T00 ERR ... 2024-10-18 5:18:54 DIIs error 3.53011646599e-07\r\n", + "T00 ERR ... 2024-10-18 5:18:54 Delta Etot -3.06954461848e-12\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:39 Iteration 14 of 100" + "T00 ERR ... 2024-10-18 5:18:54 Iteration 14 of 100" ] }, { @@ -2089,13 +2095,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Total Energy -550.247224138\r\n", - "T00 ERR ... 2024-10-17 0:50:40 DIIs error 1.91539364652e-08\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Delta Etot -1.47792889038e-12\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Total Energy has converged to -1.47792889e-12[Ha] after 14 iterations. DIIS error is converged up to 1.91539365e-08\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Final Single Point Energy -550.247224138 Ha\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Final Local Exc contribution -36.7123112404 Ha\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Final Non Local Ex contribution -11.544596585 Ha\r\n", + "T00 ERR ... 2024-10-18 5:18:55 Total Energy -550.247224138\r\n", + "T00 ERR ... 2024-10-18 5:18:55 DIIs error 1.91539346159e-08\r\n", + "T00 ERR ... 2024-10-18 5:18:55 Delta Etot -1.13686837722e-13\r\n", + "T00 ERR ... 2024-10-18 5:18:55 Total Energy has converged to -1.13686838e-13[Ha] after 14 iterations. DIIS error is converged up to 1.91539346e-08\r\n", + "T00 ERR ... 2024-10-18 5:18:55 Final Single Point Energy -550.247224138 Ha\r\n", + "T00 ERR ... 2024-10-18 5:18:55 Final Local Exc contribution -36.7123112404 Ha\r\n", + "T00 ERR ... 2024-10-18 5:18:55 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", @@ -2155,17 +2161,17 @@ "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 ... 2024-10-17 0:50:40 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-10-18 5:18:55 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=-0.198030594211\r\n", "\t\t dy=0.0453257610922\r\n", - "\t\t dz=-0.0833289023722\r\n", + "\t\t dz=-0.0833289023723\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-10-17 0:50:40 DFT calculation took 5.108126951 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:50:40 RPA level range [0:56]\r\n", - "T00 ERR ... 2024-10-17 0:50:40 GW level range [0:56]\r\n", - "T00 ERR ... 2024-10-17 0:50:40 BSE level range occ[0:21] virt[22:56]\r\n", + "T00 ERR ... 2024-10-18 5:18:55 DFT calculation took 5.023671153 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:18:55 RPA level range [0:56]\r\n", + "T00 ERR ... 2024-10-18 5:18:55 GW level range [0:56]\r\n", + "T00 ERR ... 2024-10-18 5:18:55 BSE level range occ[0:21] virt[22:56]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-10-17 0:50:40 BSE Hamiltonian has size 1540x1540\r\n", + "T00 ERR ... 2024-10-18 5:18:55 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", @@ -2180,9 +2186,9 @@ "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 ... 2024-10-17 0:50:40 Using 4 threads\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-10-17 0:50:40 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-10-18 5:18:55 Using 4 threads\r\n", + "T00 ERR ... 2024-10-18 5:18:55 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:18:55 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", @@ -2192,12 +2198,12 @@ "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 ... 2024-10-17 0:50:40 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Filled DFT Basis of size 57\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Filled Auxbasis of size 310\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Calculating Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-10-18 5:18:55 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-10-18 5:18:55 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-10-18 5:18:55 Filled DFT Basis of size 57\r\n", + "T00 ERR ... 2024-10-18 5:18:55 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-10-18 5:18:55 Filled Auxbasis of size 310\r\n", + "T00 ERR ... 2024-10-18 5:18:55 Calculating Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -2205,7 +2211,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Calculated Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-10-18 5:18:55 Calculated Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -2213,7 +2219,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:18:55 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -2221,10 +2227,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-10-17 0:50:40 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-10-17 0:50:40 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-10-18 5:18:55 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-10-18 5:18:55 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-10-18 5:18:55 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-10-18 5:18:55 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -2232,8 +2238,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:41 Not converged PQP states are:0\r\n", - "T00 ERR ... 2024-10-17 0:50:41 Increase the grid search interval\r\n", + "T00 ERR ... 2024-10-18 5:18:56 Not converged PQP states are:0\r\n", + "T00 ERR ... 2024-10-18 5:18:56 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", @@ -2300,8 +2306,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:41 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-10-17 0:50:41 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:18:56 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-10-18 5:18:56 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", @@ -2360,8 +2366,8 @@ "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 ... 2024-10-17 0:50:41 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:50:41 GW calculation took 1.130467653 seconds." + "T00 ERR ... 2024-10-18 5:18:56 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:18:56 GW calculation took 1.125434048 seconds." ] }, { @@ -2369,12 +2375,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:41 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:50:41 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2024-10-17 0:50:41 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:50:41 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:50:41 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2024-10-17 0:50:41 iter\tSearch Space\tNorm" + "T00 ERR ... 2024-10-18 5:18:56 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:18:56 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2024-10-18 5:18:56 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:18:56 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:18:56 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2024-10-18 5:18:56 iter\tSearch Space\tNorm" ] }, { @@ -2382,7 +2388,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:41 0 200 \t 7.58e-02 \t 0.00% converged" + "T00 ERR ... 2024-10-18 5:18:56 0 200 \t 7.58e-02 \t 0.00% converged" ] }, { @@ -2390,7 +2396,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:42 1 310 \t 1.05e-02 \t 0.00% converged" + "T00 ERR ... 2024-10-18 5:18:57 1 310 \t 1.05e-02 \t 0.00% converged" ] }, { @@ -2398,7 +2404,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:43 2 420 \t 7.07e-04 \t 47.00% converged" + "T00 ERR ... 2024-10-18 5:18:58 2 420 \t 7.07e-04 \t 47.00% converged" ] }, { @@ -2406,12 +2412,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:44 3 479 \t 5.76e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:50:44 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:50:44-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:50:44- Davidson ran for 3.118638492secs.\r\n", - "T00 ERR ... 2024-10-17 0:50:44-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:50:44 Solved BSE for triplets " + "T00 ERR ... 2024-10-18 5:18:59 3 479 \t 5.76e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:18:59 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:18:59-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:18:59- Davidson ran for 3.057291056secs.\r\n", + "T00 ERR ... 2024-10-18 5:18:59-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:18:59 Solved BSE for triplets " ] }, { @@ -2426,10 +2432,10 @@ "T00 ERR ... T = 2 Omega = +4.694966966171 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 = +6.074096141469 eV lamdba = +204.15 nm = +14.0290 = -7.9549\r\n", + "T00 ERR ... T = 3 Omega = +6.074096141470 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 = +6.651175902909 eV lamdba = +186.43 nm = +14.1721 = -7.5209\r\n", + "T00 ERR ... T = 4 Omega = +6.651175902910 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", @@ -2441,25 +2447,25 @@ "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 = +8.360415744466 eV lamdba = +148.32 nm = +14.8864 = -6.5260\r\n", + "T00 ERR ... T = 8 Omega = +8.360415744465 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 = +8.808130418323 eV lamdba = +140.78 nm = +15.2710 = -6.4628\r\n", + "T00 ERR ... T = 10 Omega = +8.808130418322 eV lamdba = +140.78 nm = +15.2710 = -6.4628\r\n", "T00 ERR ... HOMO-0 -> LUMO+4 : 59.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 11 Omega = +8.861820701811 eV lamdba = +139.93 nm = +15.7347 = -6.8729\r\n", "T00 ERR ... HOMO-1 -> LUMO+4 : 81.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 12 Omega = +8.931777080493 eV lamdba = +138.83 nm = +16.9653 = -8.0335\r\n", + "T00 ERR ... T = 12 Omega = +8.931777080494 eV lamdba = +138.83 nm = +16.9653 = -8.0335\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 96.6%\r\n", "T00 ERR ... \r\n", "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", @@ -2471,47 +2477,47 @@ "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 = +10.372249697088 eV lamdba = +119.55 nm = +16.6600 = -6.2877\r\n", + "T00 ERR ... T = 18 Omega = +10.372249697089 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 = +10.842252110402 eV lamdba = +114.37 nm = +17.5322 = -6.6899\r\n", + "T00 ERR ... T = 20 Omega = +10.842252110403 eV lamdba = +114.37 nm = +17.5322 = -6.6899\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 21 Omega = +10.842871536275 eV lamdba = +114.36 nm = +16.8598 = -6.0169\r\n", "T00 ERR ... HOMO-0 -> LUMO+6 : 77.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 22 Omega = +10.871821171512 eV lamdba = +114.06 nm = +18.8968 = -8.0250\r\n", + "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 = +10.941563572002 eV lamdba = +113.33 nm = +17.8090 = -6.8674\r\n", + "T00 ERR ... T = 23 Omega = +10.941563572003 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 = +10.955429010708 eV lamdba = +113.19 nm = +17.2538 = -6.2984\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 25 Omega = +11.145405777978 eV lamdba = +111.26 nm = +18.4633 = -7.3179\r\n", + "T00 ERR ... T = 25 Omega = +11.145405777979 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 ... 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 ... T = 27 Omega = +11.453990337267 eV lamdba = +108.26 nm = +17.1892 = -5.7352\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 28 Omega = +11.466213322395 eV lamdba = +108.14 nm = +18.8876 = -7.4213\r\n", + "T00 ERR ... T = 28 Omega = +11.466213322394 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", "T00 ERR ... \r\n", "T00 ERR ... T = 30 Omega = +11.691983352295 eV lamdba = +106.06 nm = +18.9088 = -7.2168\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 31 Omega = +11.775134576848 eV lamdba = +105.31 nm = +17.3378 = -5.5627\r\n", + "T00 ERR ... T = 31 Omega = +11.775134576849 eV lamdba = +105.31 nm = +17.3378 = -5.5627\r\n", "T00 ERR ... HOMO-1 -> LUMO+7 : 82.6%\r\n", "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 = +12.071742757958 eV lamdba = +102.72 nm = +20.1423 = -8.0706\r\n", + "T00 ERR ... T = 33 Omega = +12.071742757957 eV lamdba = +102.72 nm = +20.1423 = -8.0706\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 34 Omega = +12.197608808938 eV lamdba = +101.66 nm = +19.0738 = -6.8762\r\n", + "T00 ERR ... T = 34 Omega = +12.197608808939 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", @@ -2524,10 +2530,10 @@ "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 = +13.039484787731 eV lamdba = +95.10 nm = +19.6598 = -6.6203\r\n", + "T00 ERR ... T = 39 Omega = +13.039484787730 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 ... T = 40 Omega = +13.102947112629 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 = +13.193096834035 eV lamdba = +93.99 nm = +20.5828 = -7.3897\r\n", @@ -2545,7 +2551,7 @@ "T00 ERR ... T = 45 Omega = +13.746273585827 eV lamdba = +90.21 nm = +20.6014 = -6.8551\r\n", "T00 ERR ... HOMO-3 -> LUMO+4 : 57.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 46 Omega = +14.031498383431 eV lamdba = +88.37 nm = +20.7774 = -6.7459\r\n", + "T00 ERR ... T = 46 Omega = +14.031498383430 eV lamdba = +88.37 nm = +20.7774 = -6.7459\r\n", "T00 ERR ... HOMO-8 -> LUMO+0 : 88.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 47 Omega = +14.073826273695 eV lamdba = +88.11 nm = +20.4159 = -6.3421\r\n", @@ -2558,7 +2564,7 @@ "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", @@ -2567,36 +2573,36 @@ "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 = +14.977989879891 eV lamdba = +82.79 nm = +21.3991 = -6.4211\r\n", + "T00 ERR ... T = 55 Omega = +14.977989879892 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 = +15.033548768185 eV lamdba = +82.48 nm = +21.7466 = -6.7131\r\n", + "T00 ERR ... T = 56 Omega = +15.033548768186 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", "T00 ERR ... \r\n", - "T00 ERR ... T = 58 Omega = +15.285725753536 eV lamdba = +81.12 nm = +21.4282 = -6.1425\r\n", + "T00 ERR ... T = 58 Omega = +15.285725753537 eV lamdba = +81.12 nm = +21.4282 = -6.1425\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 62.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 59 Omega = +15.501427404867 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 = +15.528998248808 eV lamdba = +79.85 nm = +21.1314 = -5.6024\r\n", + "T00 ERR ... T = 60 Omega = +15.528998248809 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", "T00 ERR ... HOMO-5 -> LUMO+7 : 62.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 62 Omega = +15.742997432177 eV lamdba = +78.77 nm = +21.7923 = -6.0493\r\n", + "T00 ERR ... T = 62 Omega = +15.742997432178 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 ... T = 64 Omega = +15.895014330042 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 = +15.969211519634 eV lamdba = +77.65 nm = +22.6676 = -6.6984\r\n", + "T00 ERR ... T = 65 Omega = +15.969211519635 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 = +16.213130126459 eV lamdba = +76.48 nm = +22.9353 = -6.7222\r\n", @@ -2608,7 +2614,7 @@ "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 = +16.587978914074 eV lamdba = +74.75 nm = +22.1840 = -5.5961\r\n", + "T00 ERR ... T = 69 Omega = +16.587978914075 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 = +16.608064052575 eV lamdba = +74.66 nm = +24.1053 = -7.4973\r\n", @@ -2620,13 +2626,13 @@ "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 = +17.081968649525 eV lamdba = +72.59 nm = +23.6659 = -6.5839\r\n", + "T00 ERR ... T = 73 Omega = +17.081968649526 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 = +17.140387510645 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 = +17.248940274870 eV lamdba = +71.89 nm = +22.7316 = -5.4827\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", @@ -2641,22 +2647,22 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 80 Omega = +18.038841468613 eV lamdba = +68.74 nm = +24.3755 = -6.3366\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 81 Omega = +18.110269417835 eV lamdba = +68.47 nm = +24.3473 = -6.2370\r\n", + "T00 ERR ... T = 81 Omega = +18.110269417836 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 = +18.191148135731 eV lamdba = +68.17 nm = +25.1044 = -6.9133\r\n", + "T00 ERR ... T = 82 Omega = +18.191148135732 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 = +18.198838472260 eV lamdba = +68.14 nm = +24.4910 = -6.2922\r\n", + "T00 ERR ... T = 83 Omega = +18.198838472261 eV lamdba = +68.14 nm = +24.4910 = -6.2922\r\n", "T00 ERR ... HOMO-2 -> LUMO+9 : 75.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 84 Omega = +18.201043123709 eV lamdba = +68.13 nm = +24.4013 = -6.2002\r\n", + "T00 ERR ... T = 84 Omega = +18.201043123708 eV lamdba = +68.13 nm = +24.4013 = -6.2002\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 85 Omega = +18.406707434041 eV lamdba = +67.37 nm = +25.1709 = -6.7642\r\n", + "T00 ERR ... T = 85 Omega = +18.406707434042 eV lamdba = +67.37 nm = +25.1709 = -6.7642\r\n", "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 = +18.562555148604 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", @@ -2665,17 +2671,17 @@ "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 = +19.006409130892 eV lamdba = +65.24 nm = +25.1025 = -6.0961\r\n", + "T00 ERR ... T = 91 Omega = +19.006409130893 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 = +19.214954330977 eV lamdba = +64.53 nm = +25.8376 = -6.6226\r\n", + "T00 ERR ... T = 93 Omega = +19.214954330979 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 = +19.358225650151 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 ... T = 95 Omega = +19.516935149283 eV lamdba = +63.53 nm = +26.2338 = -6.7169\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 96 Omega = +19.559910452613 eV lamdba = +63.39 nm = +26.2950 = -6.7351\r\n", "T00 ERR ... \r\n", @@ -2690,12 +2696,12 @@ "T00 ERR ... T = 100 Omega = +20.010629463153 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 ... 2024-10-17 0:50:44 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:50:44 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2024-10-17 0:50:44 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:50:44 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:50:44 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2024-10-17 0:50:44 iter\tSearch Space\tNorm" + "T00 ERR ... 2024-10-18 5:18:59 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:18:59 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2024-10-18 5:18:59 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:18:59 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:18:59 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2024-10-18 5:18:59 iter\tSearch Space\tNorm" ] }, { @@ -2703,7 +2709,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:44 0 200 \t 2.30e-01 \t 0.00% converged" + "T00 ERR ... 2024-10-18 5:18:59 0 200 \t 2.30e-01 \t 0.00% converged" ] }, { @@ -2711,7 +2717,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:45 1 310 \t 1.39e-02 \t 0.00% converged" + "T00 ERR ... 2024-10-18 5:19:0 1 310 \t 1.39e-02 \t 0.00% converged" ] }, { @@ -2719,7 +2725,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:46 2 420 \t 8.64e-04 \t 48.00% converged" + "T00 ERR ... 2024-10-18 5:19:1 2 420 \t 8.64e-04 \t 48.00% converged" ] }, { @@ -2727,12 +2733,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:47 3 478 \t 6.21e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:50:47 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:50:47-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:50:47- Davidson ran for 3.400048564secs.\r\n", - "T00 ERR ... 2024-10-17 0:50:47-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:50:47 Solved BSE for singlets " + "T00 ERR ... 2024-10-18 5:19:2 3 478 \t 6.21e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:19:2 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:19:2-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:19:2- Davidson ran for 3.373446892secs.\r\n", + "T00 ERR ... 2024-10-18 5:19:2-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:19:2 Solved BSE for singlets " ] }, { @@ -2745,31 +2751,31 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.7024 dy = -0.1605 dz = +0.2943 |d|^2 = +0.6057 f = +0.0929\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 85.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 2 Omega = +6.449245086199 eV lamdba = +192.27 nm = +12.6394 = +1.1567 = -7.3469\r\n", + "T00 ERR ... S = 2 Omega = +6.449245086198 eV lamdba = +192.27 nm = +12.6394 = +1.1567 = -7.3469\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0030 dy = -0.7102 dz = -0.3802 |d|^2 = +0.6490 f = +0.1025\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 95.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +7.590770427165 eV lamdba = +163.36 nm = +13.7769 = +0.3285 = -6.5146\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0036 dy = -0.0062 dz = +0.0118 |d|^2 = +0.0002 f = +0.0000\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0036 dy = +0.0062 dz = -0.0118 |d|^2 = +0.0002 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 96.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +7.681559754153 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 = +8.358955903603 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 ... 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 = +8.565727381820 eV lamdba = +144.76 nm = +14.5648 = +0.8880 = -6.8871\r\n", + "T00 ERR ... S = 7 Omega = +8.565727381821 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 = +8.847610149339 eV lamdba = +140.15 nm = +14.6677 = +0.2891 = -6.1092\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", @@ -2777,16 +2783,16 @@ "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 = +9.305117626674 eV lamdba = +133.26 nm = +14.8998 = +0.1243 = -5.7190\r\n", + "T00 ERR ... S = 10 Omega = +9.305117626673 eV lamdba = +133.26 nm = +14.8998 = +0.1243 = -5.7190\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0445 dy = -0.0442 dz = +0.0824 |d|^2 = +0.0107 f = +0.0024\r\n", "T00 ERR ... HOMO-1 -> LUMO+3 : 95.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 11 Omega = +9.598787335890 eV lamdba = +129.18 nm = +16.1572 = +0.2711 = -6.8295\r\n", + "T00 ERR ... S = 11 Omega = +9.598787335889 eV lamdba = +129.18 nm = +16.1572 = +0.2711 = -6.8295\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0379 dy = +0.0409 dz = -0.0767 |d|^2 = +0.0090 f = +0.0021\r\n", "T00 ERR ... HOMO-3 -> LUMO+0 : 91.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 12 Omega = +9.705710728654 eV lamdba = +127.76 nm = +16.2787 = +0.3844 = -6.9574\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0001 dy = -0.0077 dz = +0.0153 |d|^2 = +0.0003 f = +0.0001\r\n", + "T00 ERR ... S = 12 Omega = +9.705710728655 eV lamdba = +127.76 nm = +16.2787 = +0.3844 = -6.9574\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0001 dy = +0.0077 dz = -0.0153 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... HOMO-4 -> LUMO+0 : 84.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 13 Omega = +9.706714569636 eV lamdba = +127.75 nm = +15.7705 = +0.5410 = -6.6048\r\n", @@ -2794,35 +2800,35 @@ "T00 ERR ... HOMO-1 -> LUMO+4 : 88.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 14 Omega = +10.142853691691 eV lamdba = +122.25 nm = +16.4341 = +1.1594 = -7.4507\r\n", - "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 ... 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 ... 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 = +10.380202448276 eV lamdba = +119.46 nm = +16.0851 = +0.3185 = -6.0234\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 ... HOMO-0 -> LUMO+5 : 91.4%\r\n", "T00 ERR ... \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 ... 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 ... HOMO-1 -> LUMO+5 : 96.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 19 Omega = +11.006265568912 eV lamdba = +112.66 nm = +17.2087 = +1.1841 = -7.3866\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 ... 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 ... S = 20 Omega = +11.155437435172 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 = +11.354888643566 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 ... 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", @@ -2830,22 +2836,22 @@ "T00 ERR ... HOMO-0 -> LUMO+7 : 75.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 23 Omega = +11.638173234494 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 ... 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 = +11.734880568886 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 ... S = 25 Omega = +11.734880568887 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 ... S = 26 Omega = +11.995510740548 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 ... HOMO-1 -> LUMO+7 : 86.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 27 Omega = +12.032056653075 eV lamdba = +103.06 nm = +18.3251 = +0.8029 = -7.0959\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", @@ -2860,49 +2866,49 @@ "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 = +12.529724263559 eV lamdba = +98.96 nm = +19.0212 = +0.2823 = -6.7738\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 ... HOMO-6 -> LUMO+2 : 83.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 32 Omega = +13.031157884287 eV lamdba = +95.16 nm = +19.0116 = +0.5672 = -6.5476\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 ... \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 ... 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 ... HOMO-5 -> LUMO+4 : 52.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 36 Omega = +13.490151810183 eV lamdba = +91.92 nm = +19.6582 = +0.3693 = -6.5374\r\n", + "T00 ERR ... S = 36 Omega = +13.490151810182 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", "T00 ERR ... S = 37 Omega = +13.528015334160 eV lamdba = +91.66 nm = +19.2255 = +0.4881 = -6.1857\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0010 dy = -0.1556 dz = -0.0833 |d|^2 = +0.0312 f = +0.0103\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0010 dy = +0.1556 dz = +0.0833 |d|^2 = +0.0312 f = +0.0103\r\n", "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 ... S = 38 Omega = +13.587222121225 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 ... 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", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1061 dy = -0.0964 dz = +0.1916 |d|^2 = +0.0573 f = +0.0192\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1061 dy = +0.0964 dz = -0.1916 |d|^2 = +0.0573 f = +0.0192\r\n", "T00 ERR ... HOMO-7 -> LUMO+0 : 76.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 40 Omega = +13.814789502946 eV lamdba = +89.76 nm = +19.2527 = +0.3399 = -5.7778\r\n", "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 ... S = 41 Omega = +13.838303499685 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 ... 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 ... S = 42 Omega = +14.107197557260 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 ... HOMO-3 -> LUMO+4 : 88.7%\r\n", "T00 ERR ... \r\n", @@ -2910,16 +2916,16 @@ "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", - "T00 ERR ... S = 44 Omega = +14.400741691282 eV lamdba = +86.11 nm = +20.3325 = +0.9191 = -6.8508\r\n", + "T00 ERR ... S = 44 Omega = +14.400741691281 eV lamdba = +86.11 nm = +20.3325 = +0.9191 = -6.8508\r\n", "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 = +14.597323063058 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 ... 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 ... 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", @@ -2927,51 +2933,51 @@ "T00 ERR ... HOMO-6 -> LUMO+4 : 64.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 48 Omega = +14.775361319291 eV lamdba = +83.92 nm = +20.1449 = +0.3160 = -5.6856\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5553 dy = +0.1314 dz = -0.2306 |d|^2 = +0.3788 f = +0.1371\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5553 dy = -0.1314 dz = +0.2306 |d|^2 = +0.3788 f = +0.1371\r\n", "T00 ERR ... HOMO-2 -> LUMO+7 : 88.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 49 Omega = +14.806593903102 eV lamdba = +83.75 nm = +20.3404 = +0.1638 = -5.6977\r\n", - "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 ... 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 ... 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 ... 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 ... 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 ... 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 ... 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", - "T00 ERR ... S = 53 Omega = +15.353381070589 eV lamdba = +80.76 nm = +21.3474 = +0.4780 = -6.4720\r\n", - "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 ... S = 53 Omega = +15.353381070591 eV lamdba = +80.76 nm = +21.3474 = +0.4780 = -6.4720\r\n", + "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 = +15.389211815203 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 ... S = 54 Omega = +15.389211815204 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 = +15.635680589536 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 ... S = 56 Omega = +15.635680589537 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 = +15.767401978125 eV lamdba = +78.64 nm = +21.5448 = +0.4577 = -6.2352\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 ... 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 ... 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 = +15.979461296500 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", @@ -2982,16 +2988,16 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0010 dy = +0.0826 dz = +0.0465 |d|^2 = +0.0090 f = +0.0036\r\n", "T00 ERR ... HOMO-7 -> LUMO+1 : 77.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 62 Omega = +16.245587424442 eV lamdba = +76.33 nm = +21.7580 = +0.5016 = -6.0140\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1817 dy = +0.0432 dz = -0.0771 |d|^2 = +0.0408 f = +0.0163\r\n", + "T00 ERR ... S = 62 Omega = +16.245587424441 eV lamdba = +76.33 nm = +21.7580 = +0.5016 = -6.0140\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1817 dy = -0.0432 dz = +0.0771 |d|^2 = +0.0408 f = +0.0163\r\n", "T00 ERR ... HOMO-6 -> LUMO+5 : 66.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 63 Omega = +16.278081451859 eV lamdba = +76.18 nm = +22.0075 = +0.5924 = -6.3218\r\n", "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 = +16.682082184780 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 ... 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 ... 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", @@ -2999,18 +3005,18 @@ "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 = +17.284934242964 eV lamdba = +71.74 nm = +23.2221 = +0.9927 = -6.9299\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 ... HOMO-9 -> LUMO+2 : 72.3%\r\n", "T00 ERR ... \r\n", @@ -3018,36 +3024,36 @@ "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", - "T00 ERR ... S = 71 Omega = +17.450796710150 eV lamdba = +71.06 nm = +22.8597 = +0.2423 = -5.6512\r\n", - "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 ... S = 71 Omega = +17.450796710149 eV lamdba = +71.06 nm = +22.8597 = +0.2423 = -5.6512\r\n", + "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 = +17.506559564603 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 ... 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 ... 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 ... 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 ... S = 74 Omega = +17.832222921437 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 ... 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 ... 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 ... 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 = +18.283982068773 eV lamdba = +67.82 nm = +24.4067 = +0.2314 = -6.3541\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 ... HOMO-0 -> LUMO+11 : 73.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 79 Omega = +18.470647917509 eV lamdba = +67.13 nm = +24.1644 = +0.7621 = -6.4558\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 ... HOMO-8 -> LUMO+3 : 66.3%\r\n", "T00 ERR ... \r\n", @@ -3055,11 +3061,11 @@ "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 = +18.554177290448 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 = +18.554177290450 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 ... HOMO-1 -> LUMO+11 : 95.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 82 Omega = +18.557197978772 eV lamdba = +66.82 nm = +24.3735 = +0.2901 = -6.1064\r\n", + "T00 ERR ... S = 82 Omega = +18.557197978773 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", @@ -3067,30 +3073,30 @@ "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 = +19.036341604844 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 ... S = 85 Omega = +19.036341604843 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", "T00 ERR ... S = 86 Omega = +19.337643363604 eV lamdba = +64.12 nm = +25.6226 = +0.7317 = -7.0166\r\n", "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 = +19.375432848467 eV lamdba = +64.00 nm = +24.9603 = +0.5194 = -6.1043\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 ... \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 ... S = 89 Omega = +19.429249581684 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 = +19.600799803954 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 ... S = 90 Omega = +19.600799803956 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", @@ -3098,51 +3104,44 @@ "T00 ERR ... HOMO-7 -> LUMO+7 : 53.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 92 Omega = +19.948589094460 eV lamdba = +62.16 nm = +25.8196 = +0.3256 = -6.1965\r\n", - "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 ... 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 = +19.983406443168 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 ... 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 = +20.083646573412 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 ... S = 95 Omega = +20.083646573413 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 ... 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 ... S = 96 Omega = +20.202989692085 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 ... \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 ... 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 = +20.509800195899 eV lamdba = +60.46 nm = +26.0093 = +0.6194 = -6.1189\r\n", + "T00 ERR ... S = 98 Omega = +20.509800195900 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 ... 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 ... 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 ... 2024-10-17 0:50:48 BSE calculation took 6.805843493 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:50:48 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-10-18 5:19:2 BSE calculation took 6.710512826 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:19:2 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 ... 2024-10-17 0:50:48 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:50:48 Writing checkpoint to checkpoint_iter_1.hdf5" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "T00 ERR ... 2024-10-18 5:19:2 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:19:2 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Next State is: s1\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -3160,14 +3159,14 @@ "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 ... 2024-10-17 0:50:48 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n", - "T00 ERR ... 2024-10-17 0:50:48 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-10-17 0:50:48 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-10-17 0:50:48 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-10-17 0:50:48 Evaluating interaction between qmregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:19:3 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n", + "T00 ERR ... 2024-10-18 5:19:3 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-10-18 5:19:3 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-10-18 5:19:3 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-10-18 5:19:3 Evaluating interaction between qmregion 0 and staticregion 1\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-10-17 0:50:48 Using 4 threads\r\n", - "T00 ERR ... 2024-10-17 0:50:48 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:19:3 Using 4 threads\r\n", + "T00 ERR ... 2024-10-18 5:19:3 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", @@ -3177,13 +3176,20 @@ "T00 ERR ... H +6.4443 +5.6423 +6.3555\r\n", "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 ... 2024-10-17 0:50:48 Loaded DFT Basis Set 3-21G with 57 functions\r\n", - "T00 ERR ... 2024-10-17 0:50:48 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", - "T00 ERR ... 2024-10-17 0:50:48 Total number of electrons: 44\r\n", - "T00 ERR ... 2024-10-17 0:50:48 Smallest value of AOOverlap matrix is 0.00446806469875\r\n", - "T00 ERR ... 2024-10-17 0:50:48 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-10-17 0:50:48 Convergence Options:\r\n", + "T00 ERR ... H +6.4528 +7.9674 +7.5999" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-10-18 5:19:3 Loaded DFT Basis Set 3-21G with 57 functions\r\n", + "T00 ERR ... 2024-10-18 5:19:3 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", + "T00 ERR ... 2024-10-18 5:19:3 Total number of electrons: 44\r\n", + "T00 ERR ... 2024-10-18 5:19:3 Smallest value of AOOverlap matrix is 0.00446806469875\r\n", + "T00 ERR ... 2024-10-18 5:19:3 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-10-18 5:19:3 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", @@ -3200,17 +3206,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:48 Setup invariant parts of Electron Repulsion integrals " - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:50:48 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:50:48 Nuclear Repulsion Energy is 206.268375\r\n", - "T00 ERR ... 2024-10-17 0:50:48 2952 External sites\r\n", + "T00 ERR ... 2024-10-18 5:19:3 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-10-18 5:19:3 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:19:3 Nuclear Repulsion Energy is 206.268375\r\n", + "T00 ERR ... 2024-10-18 5:19:3 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", @@ -3270,7 +3269,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:49 Filled DFT external multipole potential matrix" + "T00 ERR ... 2024-10-18 5:19:4 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-10-18 5:19:4 Nuclei-external site interaction energy 0.0020705494\r\n", + "T00 ERR ... 2024-10-18 5:19:4 Using hybrid functional with alpha=0.25" ] }, { @@ -3278,8 +3279,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:49 Nuclei-external site interaction energy 0.0020705494\r\n", - "T00 ERR ... 2024-10-17 0:50:49 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-10-18 5:19:4 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-10-18 5:19:4 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-10-18 5:19:4 Calculating atom density for C" ] }, { @@ -3287,9 +3289,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-10-17 0:50:49 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-10-17 0:50:49 Calculating atom density for C" + "T00 ERR ... 2024-10-18 5:19:5 Calculating atom density for S" ] }, { @@ -3297,7 +3297,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:50 Calculating atom density for S" + "T00 ERR ... 2024-10-18 5:19:6 Calculating atom density for H" ] }, { @@ -3305,18 +3305,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:51 Calculating atom density for H" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-10-17 0:50:51 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-10-18 5:19:6 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:51 Iteration 1 of 100" + "T00 ERR ... 2024-10-18 5:19:6 Iteration 1 of 100" ] }, { @@ -3324,11 +3316,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:52 Total Energy -550.085568308\r\n", - "T00 ERR ... 2024-10-17 0:50:52 DIIs error 0.199813686901\r\n", - "T00 ERR ... 2024-10-17 0:50:52 Delta Etot 0\r\n", + "T00 ERR ... 2024-10-18 5:19:6 Total Energy -550.085568308\r\n", + "T00 ERR ... 2024-10-18 5:19:6 DIIs error 0.199813686901\r\n", + "T00 ERR ... 2024-10-18 5:19:6 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:52 Iteration 2 of 100" + "T00 ERR ... 2024-10-18 5:19:6 Iteration 2 of 100" ] }, { @@ -3336,11 +3328,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:52 Total Energy -550.149966224\r\n", - "T00 ERR ... 2024-10-17 0:50:52 DIIs error 0.1259487816\r\n", - "T00 ERR ... 2024-10-17 0:50:52 Delta Etot -0.0643979164349\r\n", + "T00 ERR ... 2024-10-18 5:19:7 Total Energy -550.149966224\r\n", + "T00 ERR ... 2024-10-18 5:19:7 DIIs error 0.1259487816\r\n", + "T00 ERR ... 2024-10-18 5:19:7 Delta Etot -0.0643979164361\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:52 Iteration 3 of 100" + "T00 ERR ... 2024-10-18 5:19:7 Iteration 3 of 100" ] }, { @@ -3348,11 +3340,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:52 Total Energy -550.183102233\r\n", - "T00 ERR ... 2024-10-17 0:50:52 DIIs error 0.0830856173014\r\n", - "T00 ERR ... 2024-10-17 0:50:52 Delta Etot -0.0331360088492\r\n", + "T00 ERR ... 2024-10-18 5:19:7 Total Energy -550.183102233\r\n", + "T00 ERR ... 2024-10-18 5:19:7 DIIs error 0.0830856173014\r\n", + "T00 ERR ... 2024-10-18 5:19:7 Delta Etot -0.0331360088485\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:52 Iteration 4 of 100" + "T00 ERR ... 2024-10-18 5:19:7 Iteration 4 of 100" ] }, { @@ -3360,11 +3352,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:52 Total Energy -550.248482102\r\n", - "T00 ERR ... 2024-10-17 0:50:52 DIIs error 0.0178593731331\r\n", - "T00 ERR ... 2024-10-17 0:50:52 Delta Etot -0.06537986948\r\n", + "T00 ERR ... 2024-10-18 5:19:7 Total Energy -550.248482102\r\n", + "T00 ERR ... 2024-10-18 5:19:7 DIIs error 0.0178593731331\r\n", + "T00 ERR ... 2024-10-18 5:19:7 Delta Etot -0.0653798694796\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:52 Iteration 5 of 100" + "T00 ERR ... 2024-10-18 5:19:7 Iteration 5 of 100" ] }, { @@ -3372,11 +3364,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:52 Total Energy -550.249359132\r\n", - "T00 ERR ... 2024-10-17 0:50:52 DIIs error 0.0151290032434\r\n", - "T00 ERR ... 2024-10-17 0:50:52 Delta Etot -0.00087703021768\r\n", + "T00 ERR ... 2024-10-18 5:19:7 Total Energy -550.249359132\r\n", + "T00 ERR ... 2024-10-18 5:19:7 DIIs error 0.0151290032434\r\n", + "T00 ERR ... 2024-10-18 5:19:7 Delta Etot -0.000877030217566\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:52 Iteration 6 of 100" + "T00 ERR ... 2024-10-18 5:19:7 Iteration 6 of 100" ] }, { @@ -3384,11 +3376,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:52 Total Energy -550.251505345\r\n", - "T00 ERR ... 2024-10-17 0:50:52 DIIs error 0.00316902860101\r\n", - "T00 ERR ... 2024-10-17 0:50:52 Delta Etot -0.00214621286489\r\n", + "T00 ERR ... 2024-10-18 5:19:7 Total Energy -550.251505345\r\n", + "T00 ERR ... 2024-10-18 5:19:7 DIIs error 0.00316902860067\r\n", + "T00 ERR ... 2024-10-18 5:19:7 Delta Etot -0.00214621286568\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:52 Iteration 7 of 100" + "T00 ERR ... 2024-10-18 5:19:7 Iteration 7 of 100" ] }, { @@ -3396,11 +3388,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:53 Total Energy -550.251335563\r\n", - "T00 ERR ... 2024-10-17 0:50:53 DIIs error 0.0043959852444\r\n", - "T00 ERR ... 2024-10-17 0:50:53 Delta Etot 0.000169782596799\r\n", + "T00 ERR ... 2024-10-18 5:19:7 Total Energy -550.251335563\r\n", + "T00 ERR ... 2024-10-18 5:19:7 DIIs error 0.00439598524419\r\n", + "T00 ERR ... 2024-10-18 5:19:7 Delta Etot 0.000169782599414\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:53 Iteration 8 of 100" + "T00 ERR ... 2024-10-18 5:19:7 Iteration 8 of 100" ] }, { @@ -3408,11 +3400,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:53 Total Energy -550.251637988\r\n", - "T00 ERR ... 2024-10-17 0:50:53 DIIs error 0.000892710691432\r\n", - "T00 ERR ... 2024-10-17 0:50:53 Delta Etot -0.000302425521795\r\n", + "T00 ERR ... 2024-10-18 5:19:8 Total Energy -550.251637988\r\n", + "T00 ERR ... 2024-10-18 5:19:8 DIIs error 0.000892710691424\r\n", + "T00 ERR ... 2024-10-18 5:19:8 Delta Etot -0.000302425525888\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:53 Iteration 9 of 100" + "T00 ERR ... 2024-10-18 5:19:8 Iteration 9 of 100" ] }, { @@ -3420,11 +3412,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:53 Total Energy -550.251646292\r\n", - "T00 ERR ... 2024-10-17 0:50:53 DIIs error 1.5906006967e-05\r\n", - "T00 ERR ... 2024-10-17 0:50:53 Delta Etot -8.30335102364e-06\r\n", + "T00 ERR ... 2024-10-18 5:19:8 Total Energy -550.251646292\r\n", + "T00 ERR ... 2024-10-18 5:19:8 DIIs error 1.59060069616e-05\r\n", + "T00 ERR ... 2024-10-18 5:19:8 Delta Etot -8.30334852253e-06\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:53 Iteration 10 of 100" + "T00 ERR ... 2024-10-18 5:19:8 Iteration 10 of 100" ] }, { @@ -3432,11 +3424,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:53 Total Energy -550.251646294\r\n", - "T00 ERR ... 2024-10-17 0:50:53 DIIs error 9.32906564787e-06\r\n", - "T00 ERR ... 2024-10-17 0:50:53 Delta Etot -2.04795469472e-09\r\n", + "T00 ERR ... 2024-10-18 5:19:8 Total Energy -550.251646294\r\n", + "T00 ERR ... 2024-10-18 5:19:8 DIIs error 9.32906563878e-06\r\n", + "T00 ERR ... 2024-10-18 5:19:8 Delta Etot -2.04909156309e-09\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:53 Iteration 11 of 100" + "T00 ERR ... 2024-10-18 5:19:8 Iteration 11 of 100" ] }, { @@ -3444,11 +3436,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:53 Total Energy -550.251646294\r\n", - "T00 ERR ... 2024-10-17 0:50:53 DIIs error 3.19171037669e-06\r\n", - "T00 ERR ... 2024-10-17 0:50:53 Delta Etot -7.30096871848e-10\r\n", + "T00 ERR ... 2024-10-18 5:19:8 Total Energy -550.251646294\r\n", + "T00 ERR ... 2024-10-18 5:19:8 DIIs error 3.19171037752e-06\r\n", + "T00 ERR ... 2024-10-18 5:19:8 Delta Etot -7.30096871848e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:53 Iteration 12 of 100" + "T00 ERR ... 2024-10-18 5:19:8 Iteration 12 of 100" ] }, { @@ -3456,11 +3448,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:53 Total Energy -550.251646295\r\n", - "T00 ERR ... 2024-10-17 0:50:53 DIIs error 3.41304243794e-07\r\n", - "T00 ERR ... 2024-10-17 0:50:53 Delta Etot -1.23350218928e-10\r\n", + "T00 ERR ... 2024-10-18 5:19:8 Total Energy -550.251646295\r\n", + "T00 ERR ... 2024-10-18 5:19:8 DIIs error 3.41304243483e-07\r\n", + "T00 ERR ... 2024-10-18 5:19:8 Delta Etot -1.21985976875e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:53 Iteration 13 of 100" + "T00 ERR ... 2024-10-18 5:19:8 Iteration 13 of 100" ] }, { @@ -3468,11 +3460,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Total Energy -550.251646295\r\n", - "T00 ERR ... 2024-10-17 0:50:54 DIIs error 2.12495313896e-07\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Delta Etot -3.75166564481e-12\r\n", + "T00 ERR ... 2024-10-18 5:19:8 Total Energy -550.251646295\r\n", + "T00 ERR ... 2024-10-18 5:19:8 DIIs error 2.12495312002e-07\r\n", + "T00 ERR ... 2024-10-18 5:19:8 Delta Etot -3.75166564481e-12\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-10-17 0:50:54 Iteration 14 of 100" + "T00 ERR ... 2024-10-18 5:19:8 Iteration 14 of 100" ] }, { @@ -3480,13 +3472,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Total Energy -550.251646295\r\n", - "T00 ERR ... 2024-10-17 0:50:54 DIIs error 2.27911820294e-08\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Delta Etot -6.8212102633e-13\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Total Energy has converged to -6.82121026e-13[Ha] after 14 iterations. DIIS error is converged up to 2.2791182e-08\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Final Single Point Energy -550.251646295 Ha\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Final Local Exc contribution -36.714180508 Ha\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Final Non Local Ex contribution -11.5452624665 Ha\r\n", + "T00 ERR ... 2024-10-18 5:19:9 Total Energy -550.251646295\r\n", + "T00 ERR ... 2024-10-18 5:19:9 DIIs error 2.27911865437e-08\r\n", + "T00 ERR ... 2024-10-18 5:19:9 Delta Etot -5.68434188608e-13\r\n", + "T00 ERR ... 2024-10-18 5:19:9 Total Energy has converged to -5.68434189e-13[Ha] after 14 iterations. DIIS error is converged up to 2.27911865e-08\r\n", + "T00 ERR ... 2024-10-18 5:19:9 Final Single Point Energy -550.251646295 Ha\r\n", + "T00 ERR ... 2024-10-18 5:19:9 Final Local Exc contribution -36.714180508 Ha\r\n", + "T00 ERR ... 2024-10-18 5:19:9 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", @@ -3546,17 +3538,17 @@ "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 ... 2024-10-17 0:50:54 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-10-18 5:19:9 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=-0.244286847414\r\n", "\t\t dy=0.0461309778123\r\n", "\t\t dz=-0.127185037772\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-10-17 0:50:54 DFT calculation took 6.09800473 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:50:54 RPA level range [0:56]\r\n", - "T00 ERR ... 2024-10-17 0:50:54 GW level range [0:56]\r\n", - "T00 ERR ... 2024-10-17 0:50:54 BSE level range occ[0:21] virt[22:56]\r\n", + "T00 ERR ... 2024-10-18 5:19:9 DFT calculation took 6.063196513 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:19:9 RPA level range [0:56]\r\n", + "T00 ERR ... 2024-10-18 5:19:9 GW level range [0:56]\r\n", + "T00 ERR ... 2024-10-18 5:19:9 BSE level range occ[0:21] virt[22:56]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-10-17 0:50:54 BSE Hamiltonian has size 1540x1540\r\n", + "T00 ERR ... 2024-10-18 5:19:9 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", @@ -3571,9 +3563,9 @@ "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 ... 2024-10-17 0:50:54 Using 4 threads\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-10-17 0:50:54 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-10-18 5:19:9 Using 4 threads\r\n", + "T00 ERR ... 2024-10-18 5:19:9 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-10-18 5:19:9 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", @@ -3583,12 +3575,12 @@ "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 ... 2024-10-17 0:50:54 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Filled DFT Basis of size 57\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Filled Auxbasis of size 310\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Calculating Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-10-18 5:19:9 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-10-18 5:19:9 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-10-18 5:19:9 Filled DFT Basis of size 57\r\n", + "T00 ERR ... 2024-10-18 5:19:9 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-10-18 5:19:9 Filled Auxbasis of size 310\r\n", + "T00 ERR ... 2024-10-18 5:19:9 Calculating Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -3596,7 +3588,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Calculated Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-10-18 5:19:9 Calculated Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -3604,7 +3596,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-10-18 5:19:9 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -3612,10 +3604,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-10-17 0:50:54 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-10-17 0:50:54 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-10-18 5:19:9 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-10-18 5:19:9 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-10-18 5:19:9 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-10-18 5:19:9 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -3623,8 +3615,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:55 Not converged PQP states are:0\r\n", - "T00 ERR ... 2024-10-17 0:50:55 Increase the grid search interval\r\n", + "T00 ERR ... 2024-10-18 5:19:10 Not converged PQP states are:0\r\n", + "T00 ERR ... 2024-10-18 5:19:10 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", @@ -3691,8 +3683,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:55 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-10-17 0:50:55 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:19:10 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-10-18 5:19:10 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", @@ -3751,8 +3743,8 @@ "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 ... 2024-10-17 0:50:55 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:50:55 GW calculation took 1.128303954 seconds." + "T00 ERR ... 2024-10-18 5:19:10 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:19:10 GW calculation took 1.13346014 seconds." ] }, { @@ -3760,12 +3752,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:55 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:50:55 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2024-10-17 0:50:55 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:50:55 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:50:55 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2024-10-17 0:50:55 iter\tSearch Space\tNorm" + "T00 ERR ... 2024-10-18 5:19:10 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:19:10 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2024-10-18 5:19:10 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:19:10 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:19:10 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2024-10-18 5:19:10 iter\tSearch Space\tNorm" ] }, { @@ -3773,7 +3765,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:55 0 200 \t 7.96e-02 \t 0.00% converged" + "T00 ERR ... 2024-10-18 5:19:10 0 200 \t 7.96e-02 \t 0.00% converged" ] }, { @@ -3781,7 +3773,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:56 1 310 \t 1.04e-02 \t 0.00% converged" + "T00 ERR ... 2024-10-18 5:19:11 1 310 \t 1.04e-02 \t 0.00% converged" ] }, { @@ -3789,7 +3781,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:57 2 420 \t 6.95e-04 \t 46.00% converged" + "T00 ERR ... 2024-10-18 5:19:12 2 420 \t 6.95e-04 \t 46.00% converged" ] }, { @@ -3797,12 +3789,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:58 3 482 \t 5.87e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:50:58 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:50:58-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:50:58- Davidson ran for 3.219370642secs.\r\n", - "T00 ERR ... 2024-10-17 0:50:58-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:50:58 Solved BSE for triplets " + "T00 ERR ... 2024-10-18 5:19:13 3 482 \t 5.87e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:19:13 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:19:13-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:19:13- Davidson ran for 3.124496186secs.\r\n", + "T00 ERR ... 2024-10-18 5:19:13-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:19:13 Solved BSE for triplets " ] }, { @@ -3838,7 +3830,7 @@ "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", @@ -3864,7 +3856,7 @@ "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 ... T = 19 Omega = +10.842904490657 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 = +10.876356598947 eV lamdba = +114.01 nm = +17.9552 = -7.0788\r\n", @@ -3878,12 +3870,12 @@ "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 = +11.126230816244 eV lamdba = +111.45 nm = +18.3692 = -7.2430\r\n", + "T00 ERR ... T = 25 Omega = +11.126230816245 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", @@ -3894,16 +3886,16 @@ "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", "T00 ERR ... \r\n", - "T00 ERR ... T = 32 Omega = +11.970774401532 eV lamdba = +103.59 nm = +20.4957 = -8.5249\r\n", + "T00 ERR ... T = 32 Omega = +11.970774401533 eV lamdba = +103.59 nm = +20.4957 = -8.5249\r\n", "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 = +12.211215681371 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 ... T = 36 Omega = +12.531466277603 eV lamdba = +98.95 nm = +19.3627 = -6.8312\r\n", "T00 ERR ... HOMO-6 -> LUMO+1 : 52.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 37 Omega = +12.710559787059 eV lamdba = +97.56 nm = +19.5523 = -6.8418\r\n", @@ -3911,10 +3903,16 @@ "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 = +13.150170832344 eV lamdba = +94.30 nm = +19.7722 = -6.6221\r\n", + "T00 ERR ... T = 39 Omega = +13.150170832343 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 ... T = 40 Omega = +13.189696254018 eV lamdba = +94.01 nm = +20.6157 = -7.4260\r\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ "T00 ERR ... \r\n", "T00 ERR ... T = 41 Omega = +13.242730669188 eV lamdba = +93.64 nm = +19.6448 = -6.4020\r\n", "T00 ERR ... \r\n", @@ -3946,11 +3944,11 @@ "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 ... T = 53 Omega = +14.899144998369 eV lamdba = +83.23 nm = +20.7519 = -5.8527\r\n", "T00 ERR ... \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 = +15.023612400469 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", @@ -3961,10 +3959,10 @@ "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", + "T00 ERR ... T = 60 Omega = +15.702647139989 eV lamdba = +78.97 nm = +21.2964 = -5.5938\r\n", "T00 ERR ... HOMO-5 -> LUMO+6 : 76.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 61 Omega = +15.755970297526 eV lamdba = +78.70 nm = +21.8586 = -6.1026\r\n", @@ -3981,7 +3979,7 @@ "T00 ERR ... \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", @@ -3989,7 +3987,7 @@ "T00 ERR ... T = 69 Omega = +16.574264452736 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", + "T00 ERR ... T = 70 Omega = +16.598967393837 eV lamdba = +74.70 nm = +23.0431 = -6.4442\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 71 Omega = +16.714574093453 eV lamdba = +74.19 nm = +22.3848 = -5.6702\r\n", "T00 ERR ... HOMO-6 -> LUMO+6 : 61.3%\r\n", @@ -4033,14 +4031,14 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 87 Omega = +18.523702134460 eV lamdba = +66.94 nm = +25.2808 = -6.7571\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 88 Omega = +18.622429940186 eV lamdba = +66.59 nm = +24.8507 = -6.2283\r\n", + "T00 ERR ... T = 88 Omega = +18.622429940185 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", "T00 ERR ... \r\n", "T00 ERR ... T = 90 Omega = +19.002898680088 eV lamdba = +65.25 nm = +25.4863 = -6.4834\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 91 Omega = +19.071422138345 eV lamdba = +65.02 nm = +25.1026 = -6.0312\r\n", + "T00 ERR ... T = 91 Omega = +19.071422138346 eV lamdba = +65.02 nm = +25.1026 = -6.0312\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 92 Omega = +19.120040627454 eV lamdba = +64.85 nm = +25.4977 = -6.3777\r\n", "T00 ERR ... \r\n", @@ -4064,12 +4062,12 @@ "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 ... 2024-10-17 0:50:58 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-10-17 0:50:58 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2024-10-17 0:50:58 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-10-17 0:50:58 DPR Correction\r\n", - "T00 ERR ... 2024-10-17 0:50:58 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2024-10-17 0:50:58 iter\tSearch Space\tNorm" + "T00 ERR ... 2024-10-18 5:19:13 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-10-18 5:19:13 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2024-10-18 5:19:13 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-10-18 5:19:13 DPR Correction\r\n", + "T00 ERR ... 2024-10-18 5:19:13 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2024-10-18 5:19:13 iter\tSearch Space\tNorm" ] }, { @@ -4077,7 +4075,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:59 0 200 \t 2.29e-01 \t 0.00% converged" + "T00 ERR ... 2024-10-18 5:19:14 0 200 \t 2.29e-01 \t 0.00% converged" ] }, { @@ -4085,7 +4083,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:50:59 1 310 \t 1.38e-02 \t 0.00% converged" + "T00 ERR ... 2024-10-18 5:19:14 1 310 \t 1.38e-02 \t 0.00% converged" ] }, { @@ -4093,7 +4091,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:51:0 2 420 \t 8.44e-04 \t 47.00% converged" + "T00 ERR ... 2024-10-18 5:19:15 2 420 \t 8.44e-04 \t 47.00% converged" ] }, { @@ -4101,12 +4099,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-10-17 0:51:2 3 480 \t 5.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-10-17 0:51:2 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-10-17 0:51:2-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:51:2- Davidson ran for 3.532235213secs.\r\n", - "T00 ERR ... 2024-10-17 0:51:2-----------------------------------\r\n", - "T00 ERR ... 2024-10-17 0:51:2 Solved BSE for singlets " + "T00 ERR ... 2024-10-18 5:19:17 3 480 \t 5.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-10-18 5:19:17 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-10-18 5:19:17-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:19:17- Davidson ran for 3.493839675secs.\r\n", + "T00 ERR ... 2024-10-18 5:19:17-----------------------------------\r\n", + "T00 ERR ... 2024-10-18 5:19:17 Solved BSE for singlets " ] }, { @@ -4116,14 +4114,14 @@ "\r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +6.277221403723 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 = +6.462618815466 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 ... 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 ... 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", @@ -4132,19 +4130,19 @@ "T00 ERR ... HOMO-1 -> LUMO+1 : 67.4%\r\n", "T00 ERR ... \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 ... 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 = +8.428089555983 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 ... 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 = +8.639968781550 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 ... S = 7 Omega = +8.639968781551 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 ... 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", @@ -4160,7 +4158,7 @@ "T00 ERR ... HOMO-3 -> LUMO+0 : 70.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 12 Omega = +9.650345598570 eV lamdba = +128.49 nm = +16.1784 = +0.4040 = -6.9321\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0056 dy = +0.0017 dz = -0.0195 |d|^2 = +0.0004 f = +0.0001\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0056 dy = -0.0017 dz = +0.0195 |d|^2 = +0.0004 f = +0.0001\r\n", "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", @@ -4175,42 +4173,42 @@ "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 = +10.516335512753 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 ... S = 16 Omega = +10.516335512754 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 ... 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 ... S = 18 Omega = +10.952134699057 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 ... 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 ... 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 = +11.394506015159 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 ... 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 ... S = 25 Omega = +11.901558729542 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", @@ -4225,20 +4223,27 @@ "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 ... S = 29 Omega = +12.369737882801 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 ... \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 ... S = 30 Omega = +12.443950433078 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 ... \r\n", - "T00 ERR ... S = 31 Omega = +12.548577041961 eV lamdba = +98.82 nm = +19.0420 = +0.2881 = -6.7816\r\n", + "T00 ERR ... S = 31 Omega = +12.548577041961 eV lamdba = +98.82 nm = +19.0420 = +0.2881 = -6.7816" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\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", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8834 dy = +0.1992 dz = -0.3724 |d|^2 = +0.9588 f = +0.3048\r\n", + "T00 ERR ... S = 32 Omega = +12.976553297251 eV lamdba = +95.56 nm = +18.9763 = +0.5347 = -6.5344\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8834 dy = -0.1992 dz = +0.3724 |d|^2 = +0.9588 f = +0.3048\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 33 Omega = +13.206284012299 eV lamdba = +93.89 nm = +19.0327 = +0.9571 = -6.7836\r\n", + "T00 ERR ... S = 33 Omega = +13.206284012300 eV lamdba = +93.89 nm = +19.0327 = +0.9571 = -6.7836\r\n", "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", @@ -4249,12 +4254,12 @@ "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 = +13.599049754540 eV lamdba = +91.18 nm = +19.7704 = +0.3681 = -6.5395\r\n", + "T00 ERR ... S = 36 Omega = +13.599049754539 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 ... 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 = +13.693115966000 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", @@ -4264,50 +4269,50 @@ "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 = +13.959330130471 eV lamdba = +88.83 nm = +19.8859 = +0.2090 = -6.1355\r\n", + "T00 ERR ... S = 41 Omega = +13.959330130470 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 = +14.137623956322 eV lamdba = +87.71 nm = +20.0551 = +0.5871 = -6.5045\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 ... 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 ... 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 = +14.426650670780 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 ... 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 = +14.592853690428 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 ... 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", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5647 dy = +0.0351 dz = -0.2955 |d|^2 = +0.4074 f = +0.1486\r\n", + "T00 ERR ... S = 48 Omega = +14.882187874599 eV lamdba = +83.32 nm = +20.2671 = +0.3229 = -5.7077\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5647 dy = -0.0351 dz = +0.2955 |d|^2 = +0.4074 f = +0.1486\r\n", "T00 ERR ... HOMO-2 -> LUMO+7 : 84.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 49 Omega = +14.928613007807 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", @@ -4317,11 +4322,11 @@ "T00 ERR ... HOMO-7 -> LUMO+2 : 64.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 54 Omega = +15.438495104255 eV lamdba = +80.32 nm = +21.4750 = +0.4081 = -6.4445\r\n", - "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 ... 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 ... 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 ... 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", @@ -4332,18 +4337,18 @@ "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 = +15.928636719952 eV lamdba = +77.85 nm = +21.6431 = +0.6451 = -6.3596\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 ... \r\n", - "T00 ERR ... S = 59 Omega = +16.161317413482 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 ... 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 = +16.165981716059 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 ... 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", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2305 dy = +0.2933 dz = +0.0407 |d|^2 = +0.1408 f = +0.0561\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.2305 dy = -0.2933 dz = -0.0407 |d|^2 = +0.1408 f = +0.0561\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 62 Omega = +16.284808123869 eV lamdba = +76.14 nm = +21.9693 = +0.4125 = -6.0970\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0901 dy = +0.3885 dz = +0.2262 |d|^2 = +0.2102 f = +0.0839\r\n", @@ -4364,18 +4369,18 @@ "T00 ERR ... S = 66 Omega = +16.988094288097 eV lamdba = +72.99 nm = +22.8123 = +0.4507 = -6.2749\r\n", "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 ... S = 67 Omega = +17.034095975148 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 ... \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 ... S = 68 Omega = +17.214715383253 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 ... \r\n", "T00 ERR ... S = 69 Omega = +17.292747174784 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 = +17.298616204967 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 ... 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 = +17.448991088647 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", @@ -4388,43 +4393,43 @@ "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 ... 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 ... 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 ... 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 = +18.144849492379 eV lamdba = +68.34 nm = +24.4378 = +0.5461 = -6.8390\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 ... 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 ... 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 = +18.362325034039 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 = +18.550409183280 eV lamdba = +66.84 nm = +24.2870 = +0.6684 = -6.4050\r\n", + "T00 ERR ... S = 79 Omega = +18.550409183279 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 ... 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 = +18.951259034699 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 ... 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 ... \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 ... 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", @@ -4435,8 +4440,8 @@ "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", - "T00 ERR ... S = 87 Omega = +19.374810351153 eV lamdba = +64.00 nm = +25.4658 = +1.0361 = -7.1272\r\n", - "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 ... S = 87 Omega = +19.374810351152 eV lamdba = +64.00 nm = +25.4658 = +1.0361 = -7.1272\r\n", + "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 = +19.410446281934 eV lamdba = +63.88 nm = +25.0195 = +0.5873 = -6.1964\r\n", @@ -4446,7 +4451,7 @@ "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 = +19.715914892808 eV lamdba = +62.89 nm = +25.7890 = +0.2633 = -6.3365\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 ... HOMO-5 -> LUMO+9 : 88.9%\r\n", "T00 ERR ... \r\n", @@ -4458,7 +4463,7 @@ "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 ... 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", @@ -4468,29 +4473,29 @@ "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", "T00 ERR ... \r\n", "T00 ERR ... S = 96 Omega = +20.218039740144 eV lamdba = +61.33 nm = +26.0618 = +0.5037 = -6.3475\r\n", - "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 ... 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 ... 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 = +20.588338335085 eV lamdba = +60.23 nm = +26.2491 = +0.6873 = -6.3481\r\n", + "T00 ERR ... S = 99 Omega = +20.588338335084 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 = +20.614077112945 eV lamdba = +60.15 nm = +26.5955 = +0.2332 = -6.2146\r\n", + "T00 ERR ... S = 100 Omega = +20.614077112944 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 ... 2024-10-17 0:51:2 BSE calculation took 7.03835271 seconds.\r\n", - "T00 ERR ... 2024-10-17 0:51:2 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-10-18 5:19:17 BSE calculation took 6.909383673 seconds.\r\n", + "T00 ERR ... 2024-10-18 5:19:17 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 ... 2024-10-17 0:51:2 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-10-17 0:51:2 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-10-18 5:19:17 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-10-18 5:19:17 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -4526,10 +4531,10 @@ "execution_count": 23, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:51:02.843838Z", - "iopub.status.busy": "2024-10-17T00:51:02.843604Z", - "iopub.status.idle": "2024-10-17T00:51:02.924209Z", - "shell.execute_reply": "2024-10-17T00:51:02.923633Z" + "iopub.execute_input": "2024-10-18T05:19:17.543881Z", + "iopub.status.busy": "2024-10-18T05:19:17.543440Z", + "iopub.status.idle": "2024-10-18T05:19:17.621192Z", + "shell.execute_reply": "2024-10-18T05:19:17.620705Z" } }, "outputs": [], @@ -4576,10 +4581,10 @@ "execution_count": 24, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:51:02.927439Z", - "iopub.status.busy": "2024-10-17T00:51:02.927165Z", - "iopub.status.idle": "2024-10-17T00:51:03.259491Z", - "shell.execute_reply": "2024-10-17T00:51:03.258955Z" + "iopub.execute_input": "2024-10-18T05:19:17.623891Z", + "iopub.status.busy": "2024-10-18T05:19:17.623638Z", + "iopub.status.idle": "2024-10-18T05:19:17.947855Z", + "shell.execute_reply": "2024-10-18T05:19:17.947343Z" } }, "outputs": [], @@ -4597,10 +4602,10 @@ "execution_count": 25, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:51:03.262162Z", - "iopub.status.busy": "2024-10-17T00:51:03.261915Z", - "iopub.status.idle": "2024-10-17T00:51:03.388770Z", - "shell.execute_reply": "2024-10-17T00:51:03.387873Z" + "iopub.execute_input": "2024-10-18T05:19:17.950444Z", + "iopub.status.busy": "2024-10-18T05:19:17.950194Z", + "iopub.status.idle": "2024-10-18T05:19:18.075946Z", + "shell.execute_reply": "2024-10-18T05:19:18.075289Z" } }, "outputs": [ diff --git a/_sources/xtp-tutorials/geometry_optimization.ipynb.txt b/_sources/xtp-tutorials/geometry_optimization.ipynb.txt index ed10d784..89700247 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": "2024-10-17T00:51:05.754012Z", - "iopub.status.busy": "2024-10-17T00:51:05.753829Z", - "iopub.status.idle": "2024-10-17T00:51:06.294633Z", - "shell.execute_reply": "2024-10-17T00:51:06.294029Z" + "iopub.execute_input": "2024-10-18T05:19:20.423464Z", + "iopub.status.busy": "2024-10-18T05:19:20.423050Z", + "iopub.status.idle": "2024-10-18T05:19:20.954378Z", + "shell.execute_reply": "2024-10-18T05:19:20.953895Z" } }, "outputs": [], @@ -44,10 +44,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:51:06.298026Z", - "iopub.status.busy": "2024-10-17T00:51:06.297497Z", - "iopub.status.idle": "2024-10-17T00:51:06.314158Z", - "shell.execute_reply": "2024-10-17T00:51:06.313643Z" + "iopub.execute_input": "2024-10-18T05:19:20.957184Z", + "iopub.status.busy": "2024-10-18T05:19:20.956915Z", + "iopub.status.idle": "2024-10-18T05:19:20.968510Z", + "shell.execute_reply": "2024-10-18T05:19:20.968102Z" } }, "outputs": [], @@ -75,10 +75,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:51:06.316750Z", - "iopub.status.busy": "2024-10-17T00:51:06.316388Z", - "iopub.status.idle": "2024-10-17T00:51:06.322125Z", - "shell.execute_reply": "2024-10-17T00:51:06.321705Z" + "iopub.execute_input": "2024-10-18T05:19:20.970950Z", + "iopub.status.busy": "2024-10-18T05:19:20.970765Z", + "iopub.status.idle": "2024-10-18T05:19:20.976624Z", + "shell.execute_reply": "2024-10-18T05:19:20.976111Z" } }, "outputs": [], @@ -115,10 +115,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:51:06.324473Z", - "iopub.status.busy": "2024-10-17T00:51:06.324288Z", - "iopub.status.idle": "2024-10-17T00:51:52.074267Z", - "shell.execute_reply": "2024-10-17T00:51:52.073723Z" + "iopub.execute_input": "2024-10-18T05:19:20.979184Z", + "iopub.status.busy": "2024-10-18T05:19:20.978834Z", + "iopub.status.idle": "2024-10-18T05:20:06.609548Z", + "shell.execute_reply": "2024-10-18T05:20:06.609016Z" } }, "outputs": [ @@ -139,7 +139,14 @@ " 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 Using 2 threads" + ] + }, + { + "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" @@ -162,15 +169,15 @@ " 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" @@ -195,9 +202,6 @@ " 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" ] }, @@ -208,15 +212,18 @@ " 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", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -224,8 +231,8 @@ { "data": { "text/plain": [ - "array([[-3.50794949e-08, -3.51008111e-08, 3.19442265e-01],\n", - " [ 3.50794949e-08, 3.52216034e-08, -3.19442265e-01]])" + "array([[-3.50581786e-08, -3.52073926e-08, 3.19442265e-01],\n", + " [ 3.50510732e-08, 3.51505491e-08, -3.19442265e-01]])" ] }, "execution_count": 4, @@ -251,10 +258,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:51:52.077259Z", - "iopub.status.busy": "2024-10-17T00:51:52.076898Z", - "iopub.status.idle": "2024-10-17T01:01:06.171177Z", - "shell.execute_reply": "2024-10-17T01:01:06.170482Z" + "iopub.execute_input": "2024-10-18T05:20:06.612013Z", + "iopub.status.busy": "2024-10-18T05:20:06.611827Z", + "iopub.status.idle": "2024-10-18T05:29:17.046187Z", + "shell.execute_reply": "2024-10-18T05:29:17.045576Z" } }, "outputs": [ @@ -266,7 +273,7 @@ "... ... 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 00:51:56 -113.101204 0.319442\n" + "GoodOldQuasiNewton: 0 05:20:10 -113.101204 0.319442\n" ] }, { @@ -274,17 +281,27 @@ "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" ] }, { "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", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -296,6 +313,16 @@ " 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" ] }, @@ -316,9 +343,6 @@ " 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" ] }, @@ -329,15 +353,15 @@ " 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" @@ -362,38 +386,38 @@ " 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" + "... ... Writing output to CO_summary.xmlnew radius 0.012247 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "new radius 0.012247 \n" + "eigenvalues 20.00 20.00 20.00 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "eigenvalues 20.00 20.00 20.00 \n" + "Corrected Newton step: abs(D) = 0.02 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Corrected Newton step: abs(D) = 0.02 \n" + "Abs Gbar estimate 0.04277062912073659\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.042770629116931164\n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 1 05:20:59 -113.098913 0.319442\n" ] }, { @@ -410,7 +434,7 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 1 00:52:45 -113.098913 0.319442\n" + "... ... Writing output to CO_summary.xml" ] }, { @@ -420,15 +444,15 @@ " 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", @@ -463,6 +487,9 @@ "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" ] }, @@ -473,15 +500,15 @@ " 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" ] @@ -493,9 +520,6 @@ " 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" ] }, @@ -506,62 +530,59 @@ " 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.xmlenergies -113.09891342922339 -113.10120446793367\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.09891342922342 -113.10120446793374\n" + "reject step\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "reject step\n" + "new radius 0.006124 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "new radius 0.006124 \n" + "eigenvalues 20.00 20.00 20.00 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "eigenvalues 20.00 20.00 20.00 \n" + "Corrected Newton step: abs(D) = 0.02 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Corrected Newton step: abs(D) = 0.02 \n" + "Abs Gbar estimate 0.10842867544129861\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.10842867543165138\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.xmlGoodOldQuasiNewton: 2 00:53:35 -113.100204 0.248356\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 2 05:21:49 -113.100204 0.248356\n" ] }, { @@ -569,9 +590,6 @@ "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" ] }, @@ -591,15 +609,15 @@ " 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" ] @@ -612,14 +630,17 @@ "... ... 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" + "... ... 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", "... ... Reading structure from CO.xyz\n", @@ -644,16 +665,6 @@ " 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" ] }, @@ -665,16 +676,19 @@ "... ... 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" + "... ... 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.xmlenergies -113.10020359454825 -113.10120446793374\n" + "... ... Writing output to CO_summary.xmlenergies -113.10020359454819 -113.10120446793367\n" ] }, { @@ -709,7 +723,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.1525076980468564\n" + "Abs Gbar estimate 0.15250769806042547\n" ] }, { @@ -717,9 +731,16 @@ "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.xmlGoodOldQuasiNewton: 3 00:54:26 -113.100741 0.282670\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 3 05:22:40 -113.100741 0.282670\n" ] }, { @@ -737,7 +758,14 @@ "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" ] @@ -747,9 +775,6 @@ "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" ] }, @@ -790,26 +815,29 @@ "... ... 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" + "... ... 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", - "... ... 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", - "... ... 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" @@ -832,7 +860,7 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.10074132944395 -113.10120446793374\n" + "... ... Writing output to CO_summary.xmlenergies -113.10074132944392 -113.10120446793367\n" ] }, { @@ -867,7 +895,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.17735970976256304\n" + "Abs Gbar estimate 0.17735970977834323\n" ] }, { @@ -875,16 +903,16 @@ "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", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 4 00:55:17 -113.100982 0.300957\n" + "GoodOldQuasiNewton: 4 05:23:31 -113.100982 0.300957\n" ] }, { @@ -901,14 +929,7 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - " Using 2 threads\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" ] }, @@ -926,16 +947,6 @@ "output_type": "stream", "text": [ " 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 Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" @@ -991,6 +1002,9 @@ " 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" ] }, @@ -1001,9 +1015,6 @@ " 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" ] }, @@ -1011,7 +1022,10 @@ "name": "stdout", "output_type": "stream", "text": [ - "energies -113.1009823679656 -113.10120446793374\n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlenergies -113.10098236796566 -113.10120446793367\n" ] }, { @@ -1046,7 +1060,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.19048884053717732\n" + "Abs Gbar estimate 0.19048884055412568\n" ] }, { @@ -1056,14 +1070,7 @@ " 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": [ - "GoodOldQuasiNewton: 5 00:56:07 -113.101096 0.310036\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 5 05:24:20 -113.101096 0.310036\n" ] }, { @@ -1073,18 +1080,15 @@ " 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", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1126,6 +1130,9 @@ " 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" ] }, @@ -1136,9 +1143,6 @@ " 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" ] }, @@ -1169,7 +1173,10 @@ "name": "stdout", "output_type": "stream", "text": [ - "energies -113.10109580257983 -113.10120446793374\n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlenergies -113.10109580257983 -113.10120446793367\n" ] }, { @@ -1204,7 +1211,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.1972291872104301\n" + "Abs Gbar estimate 0.19722918722797816\n" ] }, { @@ -1212,16 +1219,9 @@ "output_type": "stream", "text": [ " 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.xmlGoodOldQuasiNewton: 6 00:56:57 -113.101151 0.314725\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 6 05:25:11 -113.101151 0.314725\n" ] }, { @@ -1229,14 +1229,7 @@ "output_type": "stream", "text": [ " 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 Using 2 threads\n", "... ... Reading structure from CO.xyz" @@ -1249,17 +1242,14 @@ "\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" ] @@ -1291,14 +1281,7 @@ " 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": [ - " Using 2 threads\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" @@ -1324,6 +1307,9 @@ " 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" ] }, @@ -1334,7 +1320,7 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.1011507349911 -113.10120446793374\n" + "... ... Writing output to CO_summary.xmlenergies -113.10115073499102 -113.10120446793367\n" ] }, { @@ -1348,14 +1334,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "Energy prediction factor 1.313424279613787\n" + "Energy prediction factor 1.3134242795859006\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Force prediction factor -1.4526658951447973\n" + "Force prediction factor -1.4526658399755297\n" ] }, { @@ -1390,7 +1376,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.20025737483947778\n" + "Abs Gbar estimate 0.20025737477178499\n" ] }, { @@ -1400,7 +1386,7 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 7 00:57:48 -113.101131 0.317235\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 7 05:26:01 -113.101131 0.317235\n" ] }, { @@ -1408,16 +1394,16 @@ "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" + "... ... 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" @@ -1441,16 +1427,16 @@ "... ... 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" @@ -1463,6 +1449,9 @@ " 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" ] }, @@ -1496,17 +1485,7 @@ " 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.xmlenergies -113.10113085427908 -113.1011507349911\n" + "... ... Writing output to CO_summary.xmlenergies -113.10113085427906 -113.10115073499102\n" ] }, { @@ -1520,14 +1499,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "Energy prediction factor 1.3181079900414507\n" + "Energy prediction factor 1.3181079892303567\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Force prediction factor 0.12542054412154008\n" + "Force prediction factor 0.12542046716013788\n" ] }, { @@ -1562,7 +1541,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.1992781125280359\n" + "Abs Gbar estimate 0.19927811261398273\n" ] }, { @@ -1579,7 +1558,7 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 8 00:58:39 -113.101117 0.316316\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 8 05:26:51 -113.101117 0.316316\n" ] }, { @@ -1587,14 +1566,10 @@ "output_type": "stream", "text": [ " 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 Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1614,6 +1589,9 @@ "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" ] }, @@ -1633,6 +1611,9 @@ "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" ] }, @@ -1663,6 +1644,9 @@ " 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" ] }, @@ -1673,96 +1657,90 @@ " 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.xmlenergies -113.10111650360949 -113.10113085427906\n" ] }, { "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 Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "energy change; actual: 0.000014 estimated: -0.000045 \n" ] }, { "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 Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "Energy prediction factor 1.321136048783353\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.10111650360942 -113.10113085427908\n" + "Force prediction factor 0.09443795348251807\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "energy change; actual: 0.000014 estimated: -0.000045 \n" + "Scale factors 0.364431 0.510204 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Energy prediction factor 1.321136050733104\n" + "new radius 0.000100 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Force prediction factor 0.09443789414209618\n" + "eigenvalues 10.30 20.00 20.00 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Scale factors 0.364431 0.510204 \n" + "Corrected Newton step: abs(D) = 0.04 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "new radius 0.000100 \n" + "Abs Gbar estimate 0.19827331974318974\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "eigenvalues 10.30 20.00 20.00 \n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 9 05:27:41 -113.101102 0.315588\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Corrected Newton step: abs(D) = 0.04 \n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.19827331971195716\n" + "\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" ] }, { @@ -1770,30 +1748,24 @@ "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: 9 00:59:29 -113.101102 0.315588\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", - "... ... 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" ] @@ -1855,6 +1827,9 @@ "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" ] }, @@ -1865,16 +1840,6 @@ " 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" ] }, @@ -1885,7 +1850,7 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.10110207138422 -113.10111650360942\n" + "... ... Writing output to CO_summary.xmlenergies -113.10110207138425 -113.10111650360949\n" ] }, { @@ -1899,14 +1864,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "Energy prediction factor 1.323742220353283\n" + "Energy prediction factor 1.3237422212586092\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Force prediction factor -0.31213800226644467\n" + "Force prediction factor -0.3121380360005436\n" ] }, { @@ -1941,7 +1906,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.19779292886331973\n" + "Abs Gbar estimate 0.19779292893045344\n" ] }, { @@ -1949,16 +1914,9 @@ "output_type": "stream", "text": [ " 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.xmlGoodOldQuasiNewton: 10 01:00:19 -113.101088 0.315033\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 10 05:28:31 -113.101088 0.315033\n" ] }, { @@ -1966,14 +1924,17 @@ "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", "... ... Reading structure from CO.xyz" @@ -1985,9 +1946,6 @@ "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" ] }, @@ -1998,9 +1956,6 @@ " 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" ] }, @@ -2021,6 +1976,9 @@ " 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" ] }, diff --git a/_sources/xtp-tutorials/single_point.ipynb.txt b/_sources/xtp-tutorials/single_point.ipynb.txt index 31e087af..c40aa687 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": "2024-10-17T01:01:08.664545Z", - "iopub.status.busy": "2024-10-17T01:01:08.664355Z", - "iopub.status.idle": "2024-10-17T01:01:09.067376Z", - "shell.execute_reply": "2024-10-17T01:01:09.066795Z" + "iopub.execute_input": "2024-10-18T05:29:19.354097Z", + "iopub.status.busy": "2024-10-18T05:29:19.353680Z", + "iopub.status.idle": "2024-10-18T05:29:19.746108Z", + "shell.execute_reply": "2024-10-18T05:29:19.745584Z" } }, "outputs": [], @@ -42,10 +42,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T01:01:09.070535Z", - "iopub.status.busy": "2024-10-17T01:01:09.069978Z", - "iopub.status.idle": "2024-10-17T01:01:09.073770Z", - "shell.execute_reply": "2024-10-17T01:01:09.073222Z" + "iopub.execute_input": "2024-10-18T05:29:19.748931Z", + "iopub.status.busy": "2024-10-18T05:29:19.748580Z", + "iopub.status.idle": "2024-10-18T05:29:19.752103Z", + "shell.execute_reply": "2024-10-18T05:29:19.751446Z" } }, "outputs": [], @@ -69,10 +69,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T01:01:09.076198Z", - "iopub.status.busy": "2024-10-17T01:01:09.076014Z", - "iopub.status.idle": "2024-10-17T01:01:09.081504Z", - "shell.execute_reply": "2024-10-17T01:01:09.081095Z" + "iopub.execute_input": "2024-10-18T05:29:19.754743Z", + "iopub.status.busy": "2024-10-18T05:29:19.754298Z", + "iopub.status.idle": "2024-10-18T05:29:19.759526Z", + "shell.execute_reply": "2024-10-18T05:29:19.759010Z" } }, "outputs": [], @@ -94,10 +94,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T01:01:09.083744Z", - "iopub.status.busy": "2024-10-17T01:01:09.083553Z", - "iopub.status.idle": "2024-10-17T01:01:09.086199Z", - "shell.execute_reply": "2024-10-17T01:01:09.085558Z" + "iopub.execute_input": "2024-10-18T05:29:19.761918Z", + "iopub.status.busy": "2024-10-18T05:29:19.761727Z", + "iopub.status.idle": "2024-10-18T05:29:19.764417Z", + "shell.execute_reply": "2024-10-18T05:29:19.763845Z" } }, "outputs": [], @@ -118,10 +118,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T01:01:09.088652Z", - "iopub.status.busy": "2024-10-17T01:01:09.088300Z", - "iopub.status.idle": "2024-10-17T01:01:09.090968Z", - "shell.execute_reply": "2024-10-17T01:01:09.090402Z" + "iopub.execute_input": "2024-10-18T05:29:19.766688Z", + "iopub.status.busy": "2024-10-18T05:29:19.766484Z", + "iopub.status.idle": "2024-10-18T05:29:19.769219Z", + "shell.execute_reply": "2024-10-18T05:29:19.768604Z" } }, "outputs": [], @@ -143,10 +143,10 @@ 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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, 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, 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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, 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, 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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, 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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, 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, "below": [2, 3, 5, 6, 33, 36, 37, 174, 184, 190], "imag": 2, "hub": 2, "basic": [2, 6, 27, 36, 38, 116, 153, 161, 193, 194], "requir": [2, 5, 6, 33, 34, 36, 37, 147, 158, 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, 190, 192, 193, 194, 195], "itself": [2, 34, 36, 147, 171, 189], "registri": 2, "actual": [2, 3, 5, 36, 159], "top": [2, 5, 6, 8, 10, 11, 12, 13, 14, 15, 16, 19, 20, 21, 22, 24, 26, 28, 29, 31, 33, 36, 37, 38], "result": [2, 3, 5, 6, 10, 27, 31, 36, 37, 38, 39, 136, 154, 155, 156, 157, 158, 161, 188, 193, 194], "well": [2, 5, 6, 29, 34, 35, 36, 37, 38, 147, 149, 193, 194], "more": [2, 3, 5, 10, 33, 34, 36, 37, 38, 147, 154, 155, 156, 157, 160, 161, 191, 193, 194, 201], "workflow": [2, 34, 38, 147, 162], "onli": [2, 3, 6, 8, 10, 11, 14, 15, 18, 19, 20, 22, 24, 25, 26, 27, 28, 29, 31, 33, 36, 37, 38, 54, 64, 67, 123, 125, 129, 147, 153, 154, 155, 156, 157, 161, 165, 167, 172, 178, 190, 193, 194], "trigger": [2, 193], "manual": [2, 6, 25, 36, 37, 38, 153, 156, 157], "go": [2, 5, 36, 161, 193], "made": [2, 6, 147], "branch": [2, 3], "creation": 2, "pick": [2, 3, 5, 147, 190], "tag": [2, 6, 27, 30, 33, 36, 38, 47, 54, 137, 156, 157, 161, 165, 167, 172, 178, 190, 191, 201], "box": [2, 5, 11, 14, 22, 33, 36, 38, 179, 180, 194], "changelog": 2, "alreadi": [2, 5, 6, 15, 27, 33, 36, 38, 54, 154, 155, 193, 194], "section": [2, 5, 10, 32, 33, 35, 36, 37, 38, 148, 153, 156, 157, 162], "date": 2, "updat": [2, 3, 6, 10, 26, 27, 29, 30, 33, 34, 38, 58, 75, 76, 77, 78, 79, 91, 92, 93, 94, 95, 96, 97, 98, 107, 125, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 153, 156, 157, 167, 172, 178, 190, 191, 209], "type": [2, 3, 5, 6, 9, 10, 11, 21, 24, 25, 27, 33, 34, 35, 36, 37, 38, 52, 99, 100, 134, 135, 147, 148, 156, 157, 168, 171, 173, 178, 179, 180, 185, 189, 192], "yesyesy": 2, "deploi": 2, "so": [2, 3, 4, 5, 6, 27, 32, 36, 37, 38, 134, 147, 153, 154, 156, 157, 160, 161, 162, 193, 194], "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, 151, 152, 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": 2, "victor": 2, "r\u00fchle": [2, 7], "one": [2, 3, 4, 5, 6, 10, 19, 27, 33, 36, 37, 38, 54, 86, 93, 139, 147, 154, 156, 157, 159, 171, 193, 194], "origin": [2, 8, 10, 11, 12, 13, 14, 15, 16, 19, 22, 28, 29, 38, 147, 171, 194], "6": [2, 7, 10, 18, 27, 33, 36, 38, 64, 66, 90, 154, 155, 156, 157, 159, 160, 174, 194], "superpelagia": 2, "supergitta": 2, "memori": [2, 36, 147, 194], "grandmoth": 2, "start": [2, 4, 5, 8, 10, 11, 14, 15, 18, 19, 20, 22, 24, 26, 27, 28, 29, 31, 32, 37, 38, 64, 147, 153, 155, 156, 157, 159, 162, 174, 194, 199, 200, 202, 203, 205, 206], "point": [2, 10, 11, 20, 27, 36, 37, 38, 99, 125, 128, 154, 156, 157, 158, 162, 167, 172, 178, 190, 192, 193, 194], "look": [2, 3, 4, 5, 6, 10, 32, 33, 36, 37, 38, 153, 154, 155, 156, 157, 161, 162, 193, 194], "though": [2, 10, 37, 38], "alwai": [2, 5, 27, 33, 36, 38, 125, 147, 153, 193, 194], "now": [2, 5, 6, 36, 37, 154, 155, 156, 157, 159], "effort": 2, "realli": [2, 194], "enforc": [2, 10, 27, 38, 109, 193], "practic": [2, 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, 161], 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b/tools/reference.html index 15649439..c678456b 100644 --- a/tools/reference.html +++ b/tools/reference.html @@ -125,7 +125,7 @@

SYNOPSIS

DESCRIPTION¶

votca_property -votca_tools, version 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)

+votca_tools, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)

Helper for parsing XML files

diff --git a/tools/votca_property.html b/tools/votca_property.html index b99e5628..7d5511c3 100644 --- a/tools/votca_property.html +++ b/tools/votca_property.html @@ -107,7 +107,7 @@

SYNOPSIS

DESCRIPTION¶

votca_property -votca_tools, version 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)

+votca_tools, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)

Helper for parsing XML files

diff --git a/xtp-tutorials/DFTGWBSE_ENERGY.html b/xtp-tutorials/DFTGWBSE_ENERGY.html index b05a6e4a..bd2a20b4 100644 --- a/xtp-tutorials/DFTGWBSE_ENERGY.html +++ b/xtp-tutorials/DFTGWBSE_ENERGY.html @@ -155,7 +155,7 @@

Interacting with the XTP command line interface 
 
-... ... 2024-10-17 0:47:39 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08
-... ... 2024-10-17 0:47:39 Calculating ESP at CHELPG grid points
+... ... 2024-10-18 5:15:55 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08
+... ... 2024-10-18 5:15:55 Calculating ESP at CHELPG grid points
@@ -332,8 +332,8 @@

Partial Charges 
 
-... ... 2024-10-17 0:47:41 Netcharge constrained to 0
-... ...  Sum of fitted charges: 2.41716e-14
+... ... 2024-10-18 5:15:58 Netcharge constrained to 0
+... ...  Sum of fitted charges: 2.42167e-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
 
 Requirement already satisfied: seaborn in /usr/lib/python3.12/site-packages (0.13.2)
+Requirement already satisfied: numpy!=1.24.0,>=1.20 in /usr/lib64/python3.12/site-packages (from seaborn) (1.26.4)
+Requirement already satisfied: pandas>=1.2 in /usr/lib64/python3.12/site-packages (from seaborn) (2.2.1)
+Requirement already satisfied: matplotlib!=3.6.1,>=3.4 in /usr/lib64/python3.12/site-packages (from seaborn) (3.8.4)

@@ -405,9 +408,6 @@

(Optional) Plot the spectrum 
-Requirement already satisfied: numpy!=1.24.0,>=1.20 in /usr/lib64/python3.12/site-packages (from seaborn) (1.26.4)
-Requirement already satisfied: pandas>=1.2 in /usr/lib64/python3.12/site-packages (from seaborn) (2.2.1)
-Requirement already satisfied: matplotlib!=3.6.1,>=3.4 in /usr/lib64/python3.12/site-packages (from seaborn) (3.8.4)
 Requirement already satisfied: contourpy>=1.0.1 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (1.2.0)
 Requirement already satisfied: cycler>=0.10 in /usr/lib/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (0.11.0)
 Requirement already satisfied: fonttools>=4.22.0 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (4.50.0)
@@ -455,7 +455,7 @@ 
(Optional) Plot the spectrum
 <>:5: SyntaxWarning: invalid escape sequence '\s'
 <>:5: SyntaxWarning: invalid escape sequence '\s'
-/tmp/ipykernel_11585/3151737206.py:5: SyntaxWarning: invalid escape sequence '\s'
+/tmp/ipykernel_11629/3151737206.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 a1f204cd..f9237d55 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": "2024-10-17T00:47:29.196160Z", - "iopub.status.busy": "2024-10-17T00:47:29.195972Z", - "iopub.status.idle": "2024-10-17T00:47:29.325493Z", - "shell.execute_reply": "2024-10-17T00:47:29.324973Z" + "iopub.execute_input": "2024-10-18T05:15:45.731436Z", + "iopub.status.busy": "2024-10-18T05:15:45.730993Z", + "iopub.status.idle": "2024-10-18T05:15:45.860282Z", + "shell.execute_reply": "2024-10-18T05:15:45.859797Z" } }, "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_tools, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\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": "2024-10-17T00:47:29.328420Z", - "iopub.status.busy": "2024-10-17T00:47:29.328218Z", - "iopub.status.idle": "2024-10-17T00:47:34.193637Z", - "shell.execute_reply": "2024-10-17T00:47:34.192932Z" + "iopub.execute_input": "2024-10-18T05:15:45.862964Z", + "iopub.status.busy": "2024-10-18T05:15:45.862773Z", + "iopub.status.idle": "2024-10-18T05:15:50.746509Z", + "shell.execute_reply": "2024-10-18T05:15:50.745923Z" } }, "outputs": [], @@ -142,10 +142,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:47:34.197304Z", - "iopub.status.busy": "2024-10-17T00:47:34.196950Z", - "iopub.status.idle": "2024-10-17T00:47:34.431238Z", - "shell.execute_reply": "2024-10-17T00:47:34.430644Z" + "iopub.execute_input": "2024-10-18T05:15:50.749521Z", + "iopub.status.busy": "2024-10-18T05:15:50.749327Z", + "iopub.status.idle": "2024-10-18T05:15:50.982165Z", + "shell.execute_reply": "2024-10-18T05:15:50.981681Z" } }, "outputs": [ @@ -175,10 +175,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:47:34.433931Z", - "iopub.status.busy": "2024-10-17T00:47:34.433744Z", - "iopub.status.idle": "2024-10-17T00:47:34.544773Z", - "shell.execute_reply": "2024-10-17T00:47:34.544176Z" + "iopub.execute_input": "2024-10-18T05:15:50.984669Z", + "iopub.status.busy": "2024-10-18T05:15:50.984489Z", + "iopub.status.idle": "2024-10-18T05:15:51.094691Z", + "shell.execute_reply": "2024-10-18T05:15:51.094129Z" } }, "outputs": [ @@ -222,10 +222,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:47:34.547575Z", - "iopub.status.busy": "2024-10-17T00:47:34.547384Z", - "iopub.status.idle": "2024-10-17T00:47:34.658341Z", - "shell.execute_reply": "2024-10-17T00:47:34.657716Z" + "iopub.execute_input": "2024-10-18T05:15:51.097508Z", + "iopub.status.busy": "2024-10-18T05:15:51.097315Z", + "iopub.status.idle": "2024-10-18T05:15:51.206975Z", + "shell.execute_reply": "2024-10-18T05:15:51.206403Z" } }, "outputs": [ @@ -254,10 +254,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:47:34.661116Z", - "iopub.status.busy": "2024-10-17T00:47:34.660929Z", - "iopub.status.idle": "2024-10-17T00:47:39.062534Z", - "shell.execute_reply": "2024-10-17T00:47:39.061942Z" + "iopub.execute_input": "2024-10-18T05:15:51.209413Z", + "iopub.status.busy": "2024-10-18T05:15:51.209073Z", + "iopub.status.idle": "2024-10-18T05:15:55.572405Z", + "shell.execute_reply": "2024-10-18T05:15:55.571814Z" } }, "outputs": [], @@ -285,10 +285,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:47:39.065918Z", - "iopub.status.busy": "2024-10-17T00:47:39.065460Z", - "iopub.status.idle": "2024-10-17T00:47:41.738279Z", - "shell.execute_reply": "2024-10-17T00:47:41.737671Z" + "iopub.execute_input": "2024-10-18T05:15:55.575546Z", + "iopub.status.busy": "2024-10-18T05:15:55.575340Z", + "iopub.status.idle": "2024-10-18T05:15:58.239964Z", + "shell.execute_reply": "2024-10-18T05:15:58.239389Z" } }, "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_tools, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n", "\r\n", "Initializing tool\r\n", "... partialcharges Evaluating tool\r\n", @@ -317,8 +317,8 @@ "output_type": "stream", "text": [ "\r\n", - "... ... 2024-10-17 0:47:39 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n", - "... ... 2024-10-17 0:47:39 Calculating ESP at CHELPG grid points" + "... ... 2024-10-18 5:15:55 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n", + "... ... 2024-10-18 5:15:55 Calculating ESP at CHELPG grid points" ] }, { @@ -326,8 +326,8 @@ "output_type": "stream", "text": [ "\r\n", - "... ... 2024-10-17 0:47:41 Netcharge constrained to 0\r\n", - "... ... Sum of fitted charges: 2.41716e-14\r\n", + "... ... 2024-10-18 5:15:58 Netcharge constrained to 0\r\n", + "... ... Sum of fitted charges: 2.42167e-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": "2024-10-17T00:47:41.741137Z", - "iopub.status.busy": "2024-10-17T00:47:41.740768Z", - "iopub.status.idle": "2024-10-17T00:47:41.877996Z", - "shell.execute_reply": "2024-10-17T00:47:41.877328Z" + "iopub.execute_input": "2024-10-18T05:15:58.242830Z", + "iopub.status.busy": "2024-10-18T05:15:58.242447Z", + "iopub.status.idle": "2024-10-18T05:15:58.376024Z", + "shell.execute_reply": "2024-10-18T05:15:58.375525Z" } }, "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n", + "xtp_tools, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\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": "2024-10-17T00:47:41.881060Z", - "iopub.status.busy": "2024-10-17T00:47:41.880853Z", - "iopub.status.idle": "2024-10-17T00:47:43.647642Z", - "shell.execute_reply": "2024-10-17T00:47:43.646970Z" + "iopub.execute_input": "2024-10-18T05:15:58.379080Z", + "iopub.status.busy": "2024-10-18T05:15:58.378630Z", + "iopub.status.idle": "2024-10-18T05:16:00.112072Z", + "shell.execute_reply": "2024-10-18T05:16:00.111410Z" } }, "outputs": [ @@ -426,16 +426,16 @@ "name": "stdout", "output_type": "stream", "text": [ - "Requirement already satisfied: seaborn in /usr/lib/python3.12/site-packages (0.13.2)\r\n" + "Requirement already satisfied: seaborn in /usr/lib/python3.12/site-packages (0.13.2)\r\n", + "Requirement already satisfied: numpy!=1.24.0,>=1.20 in /usr/lib64/python3.12/site-packages (from seaborn) (1.26.4)\r\n", + "Requirement already satisfied: pandas>=1.2 in /usr/lib64/python3.12/site-packages (from seaborn) (2.2.1)\r\n", + "Requirement already satisfied: matplotlib!=3.6.1,>=3.4 in /usr/lib64/python3.12/site-packages (from seaborn) (3.8.4)\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Requirement already satisfied: numpy!=1.24.0,>=1.20 in /usr/lib64/python3.12/site-packages (from seaborn) (1.26.4)\r\n", - "Requirement already satisfied: pandas>=1.2 in /usr/lib64/python3.12/site-packages (from seaborn) (2.2.1)\r\n", - "Requirement already satisfied: matplotlib!=3.6.1,>=3.4 in /usr/lib64/python3.12/site-packages (from seaborn) (3.8.4)\r\n", "Requirement already satisfied: contourpy>=1.0.1 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (1.2.0)\r\n", "Requirement already satisfied: cycler>=0.10 in /usr/lib/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (0.11.0)\r\n", "Requirement already satisfied: fonttools>=4.22.0 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (4.50.0)\r\n", @@ -470,10 +470,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:47:43.651208Z", - "iopub.status.busy": "2024-10-17T00:47:43.650807Z", - "iopub.status.idle": "2024-10-17T00:47:44.700428Z", - "shell.execute_reply": "2024-10-17T00:47:44.699816Z" + "iopub.execute_input": "2024-10-18T05:16:00.115476Z", + "iopub.status.busy": "2024-10-18T05:16:00.115038Z", + "iopub.status.idle": "2024-10-18T05:16:01.143989Z", + "shell.execute_reply": "2024-10-18T05:16:01.143265Z" } }, "outputs": [ @@ -483,7 +483,7 @@ "text": [ "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n", "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n", - "/tmp/ipykernel_11585/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n", + "/tmp/ipykernel_11629/3151737206.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 199090ce..06a95b2c 100644 --- a/xtp-tutorials/LAMMPS_KMC.html +++ b/xtp-tutorials/LAMMPS_KMC.html @@ -127,6 +127,8 @@

Setting the environment
@@ -134,8 +136,6 @@

Setting the environment 
-Requirement already satisfied: contourpy>=1.0.1 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (1.2.0)
-Requirement already satisfied: cycler>=0.10 in /usr/lib/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (0.11.0)
 Requirement already satisfied: fonttools>=4.22.0 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (4.50.0)
 Requirement already satisfied: kiwisolver>=1.3.1 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (1.4.7)
 Requirement already satisfied: packaging>=20.0 in /usr/lib/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (23.2)
@@ -194,7 +194,7 @@ 
Site energies and pair energy differences
 <>:5: SyntaxWarning: invalid escape sequence '\s'
 <>:5: SyntaxWarning: invalid escape sequence '\s'
-/tmp/ipykernel_11626/2362228021.py:5: SyntaxWarning: invalid escape sequence '\s'
+/tmp/ipykernel_11670/2362228021.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_11626/886975016.py:2: SyntaxWarning: invalid escape sequence '\s'
+/tmp/ipykernel_11670/886975016.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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)
+xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)
 
 Initializing calculator
 ... kmcmultiple
diff --git a/xtp-tutorials/LAMMPS_KMC.ipynb b/xtp-tutorials/LAMMPS_KMC.ipynb
index 13c32010..9c8c4f76 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": "2024-10-17T00:47:47.274794Z",
-     "iopub.status.busy": "2024-10-17T00:47:47.274412Z",
-     "iopub.status.idle": "2024-10-17T00:47:48.935503Z",
-     "shell.execute_reply": "2024-10-17T00:47:48.934929Z"
+     "iopub.execute_input": "2024-10-18T05:16:03.458929Z",
+     "iopub.status.busy": "2024-10-18T05:16:03.458751Z",
+     "iopub.status.idle": "2024-10-18T05:16:05.123226Z",
+     "shell.execute_reply": "2024-10-18T05:16:05.122588Z"
     }
    },
    "outputs": [
@@ -49,15 +49,15 @@
       "Requirement already satisfied: seaborn in /usr/lib/python3.12/site-packages (0.13.2)\r\n",
       "Requirement already satisfied: numpy!=1.24.0,>=1.20 in /usr/lib64/python3.12/site-packages (from seaborn) (1.26.4)\r\n",
       "Requirement already satisfied: pandas>=1.2 in /usr/lib64/python3.12/site-packages (from seaborn) (2.2.1)\r\n",
-      "Requirement already satisfied: matplotlib!=3.6.1,>=3.4 in /usr/lib64/python3.12/site-packages (from seaborn) (3.8.4)\r\n"
+      "Requirement already satisfied: matplotlib!=3.6.1,>=3.4 in /usr/lib64/python3.12/site-packages (from seaborn) (3.8.4)\r\n",
+      "Requirement already satisfied: contourpy>=1.0.1 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (1.2.0)\r\n",
+      "Requirement already satisfied: cycler>=0.10 in /usr/lib/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (0.11.0)\r\n"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "Requirement already satisfied: contourpy>=1.0.1 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (1.2.0)\r\n",
-      "Requirement already satisfied: cycler>=0.10 in /usr/lib/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (0.11.0)\r\n",
       "Requirement already satisfied: fonttools>=4.22.0 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (4.50.0)\r\n",
       "Requirement already satisfied: kiwisolver>=1.3.1 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (1.4.7)\r\n",
       "Requirement already satisfied: packaging>=20.0 in /usr/lib/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (23.2)\r\n",
@@ -108,10 +108,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:47:48.939127Z",
-     "iopub.status.busy": "2024-10-17T00:47:48.938583Z",
-     "iopub.status.idle": "2024-10-17T00:47:49.978753Z",
-     "shell.execute_reply": "2024-10-17T00:47:49.978162Z"
+     "iopub.execute_input": "2024-10-18T05:16:05.126354Z",
+     "iopub.status.busy": "2024-10-18T05:16:05.126163Z",
+     "iopub.status.idle": "2024-10-18T05:16:06.164023Z",
+     "shell.execute_reply": "2024-10-18T05:16:06.163512Z"
     }
    },
    "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eanalyze\r\n",
@@ -191,10 +191,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:47:49.981596Z",
-     "iopub.status.busy": "2024-10-17T00:47:49.981394Z",
-     "iopub.status.idle": "2024-10-17T00:47:50.092574Z",
-     "shell.execute_reply": "2024-10-17T00:47:50.091962Z"
+     "iopub.execute_input": "2024-10-18T05:16:06.166773Z",
+     "iopub.status.busy": "2024-10-18T05:16:06.166567Z",
+     "iopub.status.idle": "2024-10-18T05:16:06.277813Z",
+     "shell.execute_reply": "2024-10-18T05:16:06.277314Z"
     }
    },
    "outputs": [
@@ -228,10 +228,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:47:50.095495Z",
-     "iopub.status.busy": "2024-10-17T00:47:50.095110Z",
-     "iopub.status.idle": "2024-10-17T00:47:51.149880Z",
-     "shell.execute_reply": "2024-10-17T00:47:51.149255Z"
+     "iopub.execute_input": "2024-10-18T05:16:06.280686Z",
+     "iopub.status.busy": "2024-10-18T05:16:06.280488Z",
+     "iopub.status.idle": "2024-10-18T05:16:07.311198Z",
+     "shell.execute_reply": "2024-10-18T05:16:07.310493Z"
     }
    },
    "outputs": [
@@ -241,7 +241,7 @@
      "text": [
       "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
       "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
-      "/tmp/ipykernel_11626/2362228021.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
+      "/tmp/ipykernel_11670/2362228021.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": "2024-10-17T00:47:51.152464Z",
-     "iopub.status.busy": "2024-10-17T00:47:51.152259Z",
-     "iopub.status.idle": "2024-10-17T00:47:52.075196Z",
-     "shell.execute_reply": "2024-10-17T00:47:52.074504Z"
+     "iopub.execute_input": "2024-10-18T05:16:07.314012Z",
+     "iopub.status.busy": "2024-10-18T05:16:07.313574Z",
+     "iopub.status.idle": "2024-10-18T05:16:08.225389Z",
+     "shell.execute_reply": "2024-10-18T05:16:08.224794Z"
     }
    },
    "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... ianalyze\r\n",
@@ -358,10 +358,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:47:52.077977Z",
-     "iopub.status.busy": "2024-10-17T00:47:52.077763Z",
-     "iopub.status.idle": "2024-10-17T00:47:52.251993Z",
-     "shell.execute_reply": "2024-10-17T00:47:52.251222Z"
+     "iopub.execute_input": "2024-10-18T05:16:08.228699Z",
+     "iopub.status.busy": "2024-10-18T05:16:08.228251Z",
+     "iopub.status.idle": "2024-10-18T05:16:08.402147Z",
+     "shell.execute_reply": "2024-10-18T05:16:08.401536Z"
     }
    },
    "outputs": [
@@ -371,7 +371,7 @@
      "text": [
       "<>:2: SyntaxWarning: invalid escape sequence '\\s'\n",
       "<>:2: SyntaxWarning: invalid escape sequence '\\s'\n",
-      "/tmp/ipykernel_11626/886975016.py:2: SyntaxWarning: invalid escape sequence '\\s'\n",
+      "/tmp/ipykernel_11670/886975016.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": "2024-10-17T00:47:52.254533Z",
-     "iopub.status.busy": "2024-10-17T00:47:52.254328Z",
-     "iopub.status.idle": "2024-10-17T00:47:53.150261Z",
-     "shell.execute_reply": "2024-10-17T00:47:53.149593Z"
+     "iopub.execute_input": "2024-10-18T05:16:08.404659Z",
+     "iopub.status.busy": "2024-10-18T05:16:08.404463Z",
+     "iopub.status.idle": "2024-10-18T05:16:09.291697Z",
+     "shell.execute_reply": "2024-10-18T05:16:09.291179Z"
     }
    },
    "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... kmcmultiple\r\n",
diff --git a/xtp-tutorials/QMMM_GROMACS.html b/xtp-tutorials/QMMM_GROMACS.html
index 0c8fd413..673819bb 100644
--- a/xtp-tutorials/QMMM_GROMACS.html
+++ b/xtp-tutorials/QMMM_GROMACS.html
@@ -135,7 +135,7 @@ 
Interacting with the XTP command line interface
 
 ....
+

+
+

+

+

+

+
 ... mapchecker
  Using 1 threads
 Writing segments to md_segments_step_0.pdb
@@ -323,7 +330,7 @@ 
Neighborlist Calculation|----|—-|----|—-|----|—-|----|—-|----|—-|
-****************************************
+********************************************
 </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 +381,7 @@ 
Neighborlist Calculation
 
-*******
+***
 
  ... ... Created 21093 direct pairs.
  ... ... Determining classical pairs
@@ -414,7 +421,7 @@ 
Read reorganization energies
 
 ....
-

-

-

-

-

-

-
 ... qmmm
 ... ... Writing job file qmmm_mm_jobs.xml
 

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

+
+

+

+

+

+
 ... qmmm
 MST ERR Job file = 'qmmm_mm_jobs.xml', cache size =  8
 MST ERR Initialize jobs from qmmm_mm_jobs.xml
@@ -623,21 +630,29 @@ 
Compute site energy
 
 T00 ERR ... Next job: ID = 0=> [ 0%]
+

+

+

+

+

+

+
+
 T00 ERR ...  Regions created
 T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -9.29812e-16
 T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.4086e-14
-T00 ERR ... 2024-10-17 0:48:3 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb
-T00 ERR ... 2024-10-17 0:48:3 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
-T00 ERR ... 2024-10-17 0:48:3 --Inter Region SCF Iteration 1 of 1
-T00 ERR ... 2024-10-17 0:48:3 Evaluating polarregion 0
-T00 ERR ... 2024-10-17 0:48:3 Evaluating interaction between polarregion 0 and staticregion 1
-T00 ERR ... 2024-10-17 0:48:3 Starting Solving for classical polarization with 255 degrees of freedom.
-T00 ERR ... 2024-10-17 0:48:3 CG: #iterations: 6, estimated error: 1.68317e-05
+T00 ERR ... 2024-10-18 5:16:19 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb
+T00 ERR ... 2024-10-18 5:16:19 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
+T00 ERR ... 2024-10-18 5:16:19 --Inter Region SCF Iteration 1 of 1
+T00 ERR ... 2024-10-18 5:16:19 Evaluating polarregion 0
+T00 ERR ... 2024-10-18 5:16:19 Evaluating interaction between polarregion 0 and staticregion 1
+T00 ERR ... 2024-10-18 5:16:19 Starting Solving for classical polarization with 255 degrees of freedom.
+T00 ERR ... 2024-10-18 5:16:19 CG: #iterations: 6, estimated error: 1.68317e-05
 T00 ERR ...   Total static energy [hrt]= 8.121948104e-05
 T00 ERR ...   Total polar energy [hrt]= -0.0001235439304
 T00 ERR ...  Total energy [hrt]= -4.232444934e-05
-T00 ERR ... 2024-10-17 0:48:3 Evaluating staticregion 1
-T00 ERR ... 2024-10-17 0:48:3 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2024-10-18 5:16:19 Evaluating staticregion 1
+T00 ERR ... 2024-10-18 5:16:19 Writing checkpoint to checkpoint_iter_1.hdf5
 

 

 

@@ -650,6 +665,10 @@ 
Compute site energy
@@ -658,21 +677,17 @@ 
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 ... 2024-10-17 0:48:3 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb
-T00 ERR ... 2024-10-17 0:48:3 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
-T00 ERR ... 2024-10-17 0:48:3 --Inter Region SCF Iteration 1 of 1
-T00 ERR ... 2024-10-17 0:48:3 Evaluating polarregion 0
-T00 ERR ... 2024-10-17 0:48:3 Evaluating interaction between polarregion 0 and staticregion 1
-T00 ERR ... 2024-10-17 0:48:3 Starting Solving for classical polarization with 255 degrees of freedom.
-T00 ERR ... 2024-10-17 0:48:3 CG: #iterations: 25, estimated error: 3.567920705e-05
+T00 ERR ... 2024-10-18 5:16:19 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
+T00 ERR ... 2024-10-18 5:16:19 --Inter Region SCF Iteration 1 of 1
+T00 ERR ... 2024-10-18 5:16:19 Evaluating polarregion 0
+T00 ERR ... 2024-10-18 5:16:19 Evaluating interaction between polarregion 0 and staticregion 1
+T00 ERR ... 2024-10-18 5:16:19 Starting Solving for classical polarization with 255 degrees of freedom.
+T00 ERR ... 2024-10-18 5:16:19 CG: #iterations: 25, estimated error: 3.560782513e-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 ... 2024-10-17 0:48:3 Evaluating staticregion 1
-T00 ERR ... 2024-10-17 0:48:3 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2024-10-18 5:16:19 Evaluating staticregion 1
+T00 ERR ... 2024-10-18 5:16:19 Writing checkpoint to checkpoint_iter_1.hdf5
 

 
 

@@ -688,18 +703,18 @@ 
Compute site energy
@@ -723,18 +738,18 @@ 
Compute site energy
@@ -797,7 +812,7 @@ 
Compute site energy
 
 ....
+... qmmm
 

 
 

@@ -824,19 +840,12 @@ 
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.
-

-
-

-

-

-

-
 
 

 

@@ -873,7 +882,7 @@ 
Site energy and pair energy analysis
@@ -910,7 +920,7 @@ 
Site energy and pair energy analysis
 
 
-... ... excited state h
+... ... excited state s
 

 
 

@@ -919,7 +929,6 @@ 
Site energy and pair energy analysis
 
 
-... ... excited state s
 ... ... excited state t
 

 
@@ -1017,7 +1026,7 @@ 
QM energy calculationQM energy calculation
 
 ....
+... eqm
+... ... Writing job file: eqm.jobs
 

 
 

@@ -1044,8 +1055,7 @@ 
QM energy calculation
 

 
-... eqm
-... ... Writing job file: eqm.jobs with 1000 jobs
+ with 1000 jobs
 Changes have not been written to state file.
 

 

@@ -1070,7 +1080,7 @@ 
QM energy calculationQM energy calculation
 
 ....
-... eqm
-MST ERR Job file = 'eqm.jobs', cache size =  1
-MST ERR Initialize jobs from eqm.jobs
 

 
 

@@ -1100,7 +1107,9 @@ 
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
 

@@ -1113,7 +1122,7 @@ 
QM energy calculation

 
@@ -1142,8 +1151,8 @@ 
QM energy calculation
 
 
-T00 ERR ... 2024-10-17 0:48:11 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08
-T00 ERR ... 2024-10-17 0:48:11 Calculating ESP at CHELPG grid points
+T00 ERR ... 2024-10-18 5:16:26 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08
+T00 ERR ... 2024-10-18 5:16:26 Calculating ESP at CHELPG grid points
 

 
 

@@ -1152,8 +1161,8 @@ 
QM energy calculation
 
 
-T00 ERR ... 2024-10-17 0:48:12 Netcharge constrained to -0
-T00 ERR ...  Sum of fitted charges: -5.55112e-17
+T00 ERR ... 2024-10-18 5:16:28 Netcharge constrained to -0
+T00 ERR ...  Sum of fitted charges: 1.38778e-17
 T00 ERR ...  RMSE of fit:  0.00116442
 T00 ERR ...  RRMSE of fit: 0.0678743
 T00 ERR ... El Dipole from fitted charges [e*bohr]:
@@ -1161,9 +1170,12 @@ 
QM energy calculation

 
 

@@ -1172,11 +1184,8 @@ 
QM energy calculation
 
 
-
-T00 ERR ... Requesting next job
-T00 ERR ... Assign jobs from stack
 T00 ERR ... Next job: ID = 1
-T00 ERR ... 2024-10-17 0:48:12 Evaluating site 1
+T00 ERR ... 2024-10-18 5:16:28 Evaluating site 1
 T00 ERR ... Running DFT
 

 
@@ -1205,8 +1214,8 @@ 
QM energy calculation
 
 
-T00 ERR ... 2024-10-17 0:48:14 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08
-T00 ERR ... 2024-10-17 0:48:14 Calculating ESP at CHELPG grid points
+T00 ERR ... 2024-10-18 5:16:30 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08
+T00 ERR ... 2024-10-18 5:16:30 Calculating ESP at CHELPG grid points
 

 
 

@@ -1215,8 +1224,8 @@ 
QM energy calculation
 
 
-T00 ERR ... 2024-10-17 0:48:15 Netcharge constrained to -0
-T00 ERR ...  Sum of fitted charges: -2.77556e-16
+T00 ERR ... 2024-10-18 5:16:31 Netcharge constrained to -0
+T00 ERR ...  Sum of fitted charges: -1.66533e-16
 T00 ERR ...  RMSE of fit:  0.00114403
 T00 ERR ...  RRMSE of fit: 0.0642009
 T00 ERR ... El Dipole from fitted charges [e*bohr]:
@@ -1224,7 +1233,7 @@ 
QM energy calculationQM calculation for pairs
 
 ....
+

+

+

+

+

+

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

@@ -1385,7 +1401,7 @@ 
QM calculation for pairs
 
 T00 ERR ... Next job: ID = 0=> [ 0%]
-T00 ERR ... 2024-10-17 0:48:18 Evaluating pair 0 [0:1] out of 21093
+T00 ERR ... 2024-10-18 5:16:34 Evaluating pair 0 [0:1] out of 21093
 T00 ERR ... Running DFT
 

 
@@ -1469,7 +1485,7 @@ 
QM calculation for pairs
 
 
-T00 ERR ... 2024-10-17 0:48:21 Finished evaluating pair 0:1
+T00 ERR ... 2024-10-18 5:16:37 Finished evaluating pair 0:1
 T00 ERR ... Orb file is not saved according to options
 T00 ERR ... Reporting job results
 
@@ -1534,7 +1550,7 @@ 
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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)
+xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)
 
 Initializing calculator
 ... iexcitoncl
@@ -1702,7 +1718,7 @@ 
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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)
+xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)
 
 Initializing calculator
 ... iexcitoncl
@@ -1760,7 +1776,7 @@ 
Coupling
 
 
 T00 ERR ... Next job: ID = 0=> [ 0%]
-T00 ERR ... 2024-10-17 0:48:26 Evaluating pair 0 [0:2]
+T00 ERR ... 2024-10-18 5:16:42 Evaluating pair 0 [0:2]
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
@@ -1823,7 +1839,7 @@ 
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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)
+xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)
 
 Initializing calculator
 ... iexcitoncl
@@ -1843,13 +1859,6 @@ 
Coupling
 

 
 ....
-

-

-

-

-

-

-
 ... iexcitoncl
 

 

@@ -1896,7 +1905,7 @@ 
Coupling analysis
 
 ....
-... qmmm
-MST ERR Job file = 'qmmm_jobs.xml', cache size =  8
-MST ERR Initialize jobs from qmmm_jobs.xml
 

 
 

@@ -2112,9 +2118,9 @@ 
QMMM calculations
 
-
-MST ERR Registered 3000 jobs.
-T00 ERR ... Requesting next job
+... qmmm
+MST ERR Job file = 'qmmm_jobs.xml', cache size =  8
+MST ERR Initialize jobs from qmmm_jobs.xml
 

 
 

@@ -2123,7 +2129,8 @@ 
QMMM calculations
 
 
-T00 ERR ... Assign jobs from stack
+MST ERR Registered 3000 jobs.
+T00 ERR ... Requesting next job
 

 
 

@@ -2132,7 +2139,7 @@ 
QMMM calculations
 
 
-T00 ERR ... Next job: ID = 0=> [ 0%]
+T00 ERR ... Assign jobs from stack
 

 
 

@@ -2141,30 +2148,39 @@ 
QMMM calculations
 
 
+T00 ERR ... Next job: ID = 0=> [ 0%]
 T00 ERR ...  Regions created
-T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -1.40701e+14
+T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -1.3974e+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 ... 2024-10-17 0:48:32 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb
-T00 ERR ... 2024-10-17 0:48:32 --Inter Region SCF Iteration 1 of 50
-T00 ERR ... 2024-10-17 0:48:32 Evaluating qmregion 0
-T00 ERR ... 2024-10-17 0:48:32 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-10-17 0:48:32 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-10-18 5:16:48 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb
+T00 ERR ... 2024-10-18 5:16:48 --Inter Region SCF Iteration 1 of 50
+T00 ERR ... 2024-10-18 5:16:48 Evaluating qmregion 0
+T00 ERR ... 2024-10-18 5:16:48 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-10-18 5:16:48 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-10-17 0:48:32 Using 2 threads
-T00 ERR ... 2024-10-17 0:48:32 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-10-18 5:16:48 Using 2 threads
+T00 ERR ... 2024-10-18 5:16:48 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 ... 2024-10-17 0:48:32 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-10-17 0:48:32 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-10-17 0:48:32 Total number of electrons: 10
-T00 ERR ... 2024-10-17 0:48:32 Smallest value of AOOverlap matrix is 0.0336407
-T00 ERR ... 2024-10-17 0:48:32 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-10-17 0:48:32 Convergence Options:
+T00 ERR ... 2024-10-18 5:16:48 Loaded DFT Basis Set 3-21G with 17 functions
+

+
+

+

+

+

+
+
+T00 ERR ... 2024-10-18 5:16:48 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-10-18 5:16:48 Total number of electrons: 10
+T00 ERR ... 2024-10-18 5:16:48 Smallest value of AOOverlap matrix is 0.0336407
+T00 ERR ... 2024-10-18 5:16:48 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-10-18 5:16:48 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -2174,10 +2190,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:32 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-10-17 0:48:32 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-10-17 0:48:32 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-10-17 0:48:32 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-10-17 0:48:32 Setup Initial Guess using: atom
-T00 ERR ... 2024-10-17 0:48:32 Calculating atom density for C
+T00 ERR ... 2024-10-18 5:16:48 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-10-18 5:16:48 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-10-18 5:16:48 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-10-18 5:16:48 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+

+

+

+

+

+

+
+
+T00 ERR ... 2024-10-18 5:16:48 Setup Initial Guess using: atom
+T00 ERR ... 2024-10-18 5:16:48 Calculating atom density for C
 

 

 

@@ -2252,7 +2276,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:33 Calculating atom density for H
+T00 ERR ... 2024-10-18 5:16:49 Calculating atom density for H
 

 

 

@@ -2261,10 +2285,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:33 STARTING SCF cycle
+T00 ERR ... 2024-10-18 5:16:49 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:33 Iteration 1 of 100
+T00 ERR ... 2024-10-18 5:16:49 Iteration 1 of 100
 

 
 

@@ -2273,11 +2297,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:33 Total Energy -40.1570486273
-T00 ERR ... 2024-10-17 0:48:33 DIIs error 0.219689889334
-T00 ERR ... 2024-10-17 0:48:33 Delta Etot 0
+T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.1570486273
+T00 ERR ... 2024-10-18 5:16:49 DIIs error 0.219689889334
+T00 ERR ... 2024-10-18 5:16:49 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:33 Iteration 2 of 100
+T00 ERR ... 2024-10-18 5:16:49 Iteration 2 of 100
 

 
 

@@ -2286,11 +2310,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:33 Total Energy -40.1929958671
-T00 ERR ... 2024-10-17 0:48:33 DIIs error 0.128777833988
-T00 ERR ... 2024-10-17 0:48:33 Delta Etot -0.0359472398464
+T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.1929958671
+T00 ERR ... 2024-10-18 5:16:49 DIIs error 0.128777833988
+T00 ERR ... 2024-10-18 5:16:49 Delta Etot -0.0359472398464
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:33 Iteration 3 of 100
+T00 ERR ... 2024-10-18 5:16:49 Iteration 3 of 100
 

 
 

@@ -2299,11 +2323,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:33 Total Energy -40.209483865
-T00 ERR ... 2024-10-17 0:48:33 DIIs error 0.0793411431108
-T00 ERR ... 2024-10-17 0:48:33 Delta Etot -0.0164879978921
+T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.209483865
+T00 ERR ... 2024-10-18 5:16:49 DIIs error 0.0793411431108
+T00 ERR ... 2024-10-18 5:16:49 Delta Etot -0.0164879978921
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:33 Iteration 4 of 100
+T00 ERR ... 2024-10-18 5:16:49 Iteration 4 of 100
 

 
 

@@ -2312,11 +2336,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:33 Total Energy -40.2401676261
-T00 ERR ... 2024-10-17 0:48:33 DIIs error 0.0296047735871
-T00 ERR ... 2024-10-17 0:48:33 Delta Etot -0.03068376106
+T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.2401676261
+T00 ERR ... 2024-10-18 5:16:49 DIIs error 0.0296047735871
+T00 ERR ... 2024-10-18 5:16:49 Delta Etot -0.03068376106
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:33 Iteration 5 of 100
+T00 ERR ... 2024-10-18 5:16:49 Iteration 5 of 100
 

 
 

@@ -2325,11 +2349,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:34 Total Energy -40.24006075
-T00 ERR ... 2024-10-17 0:48:34 DIIs error 0.0311802824608
-T00 ERR ... 2024-10-17 0:48:34 Delta Etot 0.00010687603767
+T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.24006075
+T00 ERR ... 2024-10-18 5:16:49 DIIs error 0.0311802824608
+T00 ERR ... 2024-10-18 5:16:49 Delta Etot 0.000106876037705
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:34 Iteration 6 of 100
+T00 ERR ... 2024-10-18 5:16:49 Iteration 6 of 100
 

 
 

@@ -2338,11 +2362,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:34 Total Energy -40.2424135955
-T00 ERR ... 2024-10-17 0:48:34 DIIs error 0.000315586011665
-T00 ERR ... 2024-10-17 0:48:34 Delta Etot -0.00235284545865
+T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.2424135955
+T00 ERR ... 2024-10-18 5:16:49 DIIs error 0.000315586011698
+T00 ERR ... 2024-10-18 5:16:49 Delta Etot -0.00235284545865
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:34 Iteration 7 of 100
+T00 ERR ... 2024-10-18 5:16:49 Iteration 7 of 100
 

 
 

@@ -2351,11 +2375,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:34 Total Energy -40.2424138448
-T00 ERR ... 2024-10-17 0:48:34 DIIs error 2.08700287241e-05
-T00 ERR ... 2024-10-17 0:48:34 Delta Etot -2.4928542075e-07
+T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.2424138448
+T00 ERR ... 2024-10-18 5:16:49 DIIs error 2.08700286904e-05
+T00 ERR ... 2024-10-18 5:16:49 Delta Etot -2.49285491805e-07
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:34 Iteration 8 of 100
+T00 ERR ... 2024-10-18 5:16:49 Iteration 8 of 100
 

 
 

@@ -2364,11 +2388,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:34 Total Energy -40.242413845
-T00 ERR ... 2024-10-17 0:48:34 DIIs error 1.08550543422e-05
-T00 ERR ... 2024-10-17 0:48:34 Delta Etot -2.6223290206e-10
+T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.242413845
+T00 ERR ... 2024-10-18 5:16:49 DIIs error 1.08550543074e-05
+T00 ERR ... 2024-10-18 5:16:49 Delta Etot -2.62240007487e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:34 Iteration 9 of 100
+T00 ERR ... 2024-10-18 5:16:49 Iteration 9 of 100
 

 
 

@@ -2377,11 +2401,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:34 Total Energy -40.2424138454
-T00 ERR ... 2024-10-17 0:48:34 DIIs error 3.00317800074e-06
-T00 ERR ... 2024-10-17 0:48:34 Delta Etot -4.09798417422e-10
+T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.2424138454
+T00 ERR ... 2024-10-18 5:16:49 DIIs error 3.00317794354e-06
+T00 ERR ... 2024-10-18 5:16:49 Delta Etot -4.09734468576e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:34 Iteration 10 of 100
+T00 ERR ... 2024-10-18 5:16:49 Iteration 10 of 100
 

 
 

@@ -2390,11 +2414,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:34 Total Energy -40.2424138455
-T00 ERR ... 2024-10-17 0:48:34 DIIs error 8.25971399901e-07
-T00 ERR ... 2024-10-17 0:48:34 Delta Etot -3.22373239214e-11
+T00 ERR ... 2024-10-18 5:16:50 Total Energy -40.2424138455
+T00 ERR ... 2024-10-18 5:16:50 DIIs error 8.25971390095e-07
+T00 ERR ... 2024-10-18 5:16:50 Delta Etot -3.22657456309e-11
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:34 Iteration 11 of 100
+T00 ERR ... 2024-10-18 5:16:50 Iteration 11 of 100
 

 
 

@@ -2403,13 +2427,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:34 Total Energy -40.2424138455
-T00 ERR ... 2024-10-17 0:48:34 DIIs error 1.31690164657e-09
-T00 ERR ... 2024-10-17 0:48:34 Delta Etot -2.57927013081e-12
-T00 ERR ... 2024-10-17 0:48:34 Total Energy has converged to -2.57927013e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31690165e-09
-T00 ERR ... 2024-10-17 0:48:34 Final Single Point Energy -40.2424138455 Ha
-T00 ERR ... 2024-10-17 0:48:34 Final Local Exc contribution -5.18435611699 Ha
-T00 ERR ... 2024-10-17 0:48:34 Final Non Local Ex contribution -1.63928269767 Ha
+T00 ERR ... 2024-10-18 5:16:50 Total Energy -40.2424138455
+T00 ERR ... 2024-10-18 5:16:50 DIIs error 1.31691730638e-09
+T00 ERR ... 2024-10-18 5:16:50 Delta Etot -2.55084842138e-12
+T00 ERR ... 2024-10-18 5:16:50 Total Energy has converged to -2.55084842e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31691731e-09
+T00 ERR ... 2024-10-18 5:16:50 Final Single Point Energy -40.2424138455 Ha
+T00 ERR ... 2024-10-18 5:16:50 Final Local Exc contribution -5.18435611699 Ha
+T00 ERR ... 2024-10-18 5:16:50 Final Non Local Ex contribution -1.63928269767 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1489317519
@@ -2429,14 +2453,14 @@ 
QMMM calculations
@@ -2445,22 +2469,14 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:34 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-10-17 0:48:34 Starting Solving for classical polarization with 1380 degrees of freedom.
-

-

-

-

-

-

-
-
-T00 ERR ... 2024-10-17 0:48:34 CG: #iterations: 6, estimated error: 2.00536304568e-05
+T00 ERR ... 2024-10-18 5:16:50 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-10-18 5:16:50 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-10-18 5:16:50 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 ... 2024-10-17 0:48:34 Evaluating staticregion 2
-T00 ERR ... 2024-10-17 0:48:34 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2024-10-18 5:16:50 Evaluating staticregion 2
+T00 ERR ... 2024-10-18 5:16:50 Writing checkpoint to checkpoint_iter_1.hdf5
 

 

 

@@ -2470,23 +2486,21 @@ 
QMMM calculations
 
 T00 ERR ...  Region:qmregion 0 is not converged deltaE=-40.24241385 RMS Dmat=0.1635648179 MaxDmat=2.034289803
-T00 ERR ... 2024-10-17 0:48:34 Region:polarregion 1 is not converged deltaE=0.0003001749197
-T00 ERR ... 2024-10-17 0:48:34 --Total Energy all regions -40.24211367
-T00 ERR ... 2024-10-17 0:48:34 --Inter Region SCF Iteration 2 of 50
-T00 ERR ... 2024-10-17 0:48:34 Evaluating qmregion 0
-T00 ERR ... 2024-10-17 0:48:34 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-10-17 0:48:34 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-10-18 5:16:50 Region:polarregion 1 is not converged deltaE=0.0003001749197
+T00 ERR ... 2024-10-18 5:16:50 --Total Energy all regions -40.24211367
+T00 ERR ... 2024-10-18 5:16:50 --Inter Region SCF Iteration 2 of 50
+T00 ERR ... 2024-10-18 5:16:50 Evaluating qmregion 0
+T00 ERR ... 2024-10-18 5:16:50 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-10-18 5:16:50 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-10-17 0:48:34 Using 2 threads
-T00 ERR ... 2024-10-17 0:48:34 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-10-18 5:16:50 Using 2 threads
+T00 ERR ... 2024-10-18 5:16:50 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 ... 2024-10-17 0:48:34 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-10-17 0:48:34 Loaded AUX Basis Set aux-def2-svp with 104 functions
 

 
 

@@ -2495,10 +2509,12 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:34 Total number of electrons: 10
-T00 ERR ... 2024-10-17 0:48:34 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-10-17 0:48:34 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-10-17 0:48:34 Convergence Options:
+T00 ERR ... 2024-10-18 5:16:50 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-10-18 5:16:50 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-10-18 5:16:50 Total number of electrons: 10
+T00 ERR ... 2024-10-18 5:16:50 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-10-18 5:16:50 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-10-18 5:16:50 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -2508,10 +2524,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:35 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-10-17 0:48:35 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-10-17 0:48:35 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-10-17 0:48:35 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-10-18 5:16:50 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-10-18 5:16:50 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-10-18 5:16:50 Using hybrid functional with alpha=0.25
 

 

 

@@ -2584,8 +2599,9 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:35 Setup Initial Guess using: atom
-T00 ERR ... 2024-10-17 0:48:35 Calculating atom density for C
+T00 ERR ... 2024-10-18 5:16:50 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-10-18 5:16:50 Setup Initial Guess using: atom
+T00 ERR ... 2024-10-18 5:16:50 Calculating atom density for C
 

 
 

@@ -2594,7 +2610,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:35 Calculating atom density for H
+T00 ERR ... 2024-10-18 5:16:51 Calculating atom density for H
 

 
 

@@ -2603,10 +2619,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:35 STARTING SCF cycle
+T00 ERR ... 2024-10-18 5:16:51 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:35 Iteration 1 of 100
+T00 ERR ... 2024-10-18 5:16:51 Iteration 1 of 100
 

 
 

@@ -2615,11 +2631,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:35 Total Energy -40.1612611508
-T00 ERR ... 2024-10-17 0:48:35 DIIs error 0.219710694807
-T00 ERR ... 2024-10-17 0:48:35 Delta Etot 0
+T00 ERR ... 2024-10-18 5:16:51 Total Energy -40.1612611508
+T00 ERR ... 2024-10-18 5:16:51 DIIs error 0.219710694807
+T00 ERR ... 2024-10-18 5:16:51 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:35 Iteration 2 of 100
+T00 ERR ... 2024-10-18 5:16:51 Iteration 2 of 100
 

 
 

@@ -2628,11 +2644,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.1972265256
-T00 ERR ... 2024-10-17 0:48:36 DIIs error 0.128786956338
-T00 ERR ... 2024-10-17 0:48:36 Delta Etot -0.0359653748476
+T00 ERR ... 2024-10-18 5:16:51 Total Energy -40.1972265256
+T00 ERR ... 2024-10-18 5:16:51 DIIs error 0.128786956338
+T00 ERR ... 2024-10-18 5:16:51 Delta Etot -0.0359653748476
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:36 Iteration 3 of 100
+T00 ERR ... 2024-10-18 5:16:51 Iteration 3 of 100
 

 
 

@@ -2641,11 +2657,19 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2137233083
-T00 ERR ... 2024-10-17 0:48:36 DIIs error 0.0793434828999
-T00 ERR ... 2024-10-17 0:48:36 Delta Etot -0.0164967826908
+T00 ERR ... 2024-10-18 5:16:51 Total Energy -40.2137233083
+

+
+

+

+

+

+
+
+T00 ERR ... 2024-10-18 5:16:51 DIIs error 0.0793434828999
+T00 ERR ... 2024-10-18 5:16:51 Delta Etot -0.0164967826907
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:36 Iteration 4 of 100
+T00 ERR ... 2024-10-18 5:16:51 Iteration 4 of 100
 

 

 

@@ -2654,11 +2678,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2444216105
-T00 ERR ... 2024-10-17 0:48:36 DIIs error 0.0296179574865
-T00 ERR ... 2024-10-17 0:48:36 Delta Etot -0.0306983021702
+T00 ERR ... 2024-10-18 5:16:51 Total Energy -40.2444216105
+T00 ERR ... 2024-10-18 5:16:51 DIIs error 0.0296179574865
+T00 ERR ... 2024-10-18 5:16:51 Delta Etot -0.0306983021702
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:36 Iteration 5 of 100
+T00 ERR ... 2024-10-18 5:16:51 Iteration 5 of 100
 

 
 

@@ -2667,11 +2691,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2443154623
-T00 ERR ... 2024-10-17 0:48:36 DIIs error 0.0311898024755
-T00 ERR ... 2024-10-17 0:48:36 Delta Etot 0.000106148163283
+T00 ERR ... 2024-10-18 5:16:51 Total Energy -40.2443154623
+T00 ERR ... 2024-10-18 5:16:51 DIIs error 0.0311898024755
+T00 ERR ... 2024-10-18 5:16:51 Delta Etot 0.000106148163297
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:36 Iteration 6 of 100
+T00 ERR ... 2024-10-18 5:16:51 Iteration 6 of 100
 

 
 

@@ -2680,11 +2704,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2466692301
-T00 ERR ... 2024-10-17 0:48:36 DIIs error 0.000313153880558
-T00 ERR ... 2024-10-17 0:48:36 Delta Etot -0.00235376778972
+T00 ERR ... 2024-10-18 5:16:51 Total Energy -40.2466692301
+T00 ERR ... 2024-10-18 5:16:51 DIIs error 0.000313153880633
+T00 ERR ... 2024-10-18 5:16:51 Delta Etot -0.00235376778966
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:36 Iteration 7 of 100
+T00 ERR ... 2024-10-18 5:16:51 Iteration 7 of 100
 

 
 

@@ -2693,11 +2717,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2466694754
-T00 ERR ... 2024-10-17 0:48:36 DIIs error 2.08661333623e-05
-T00 ERR ... 2024-10-17 0:48:36 Delta Etot -2.4532625531e-07
+T00 ERR ... 2024-10-18 5:16:52 Total Energy -40.2466694754
+T00 ERR ... 2024-10-18 5:16:52 DIIs error 2.08661333252e-05
+T00 ERR ... 2024-10-18 5:16:52 Delta Etot -2.45326262416e-07
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:36 Iteration 8 of 100
+T00 ERR ... 2024-10-18 5:16:52 Iteration 8 of 100
 

 
 

@@ -2706,11 +2730,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2466694757
-T00 ERR ... 2024-10-17 0:48:36 DIIs error 1.08473658677e-05
-T00 ERR ... 2024-10-17 0:48:36 Delta Etot -2.62843968812e-10
+T00 ERR ... 2024-10-18 5:16:52 Total Energy -40.2466694757
+T00 ERR ... 2024-10-18 5:16:52 DIIs error 1.0847365852e-05
+T00 ERR ... 2024-10-18 5:16:52 Delta Etot -2.62900812231e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:36 Iteration 9 of 100
+T00 ERR ... 2024-10-18 5:16:52 Iteration 9 of 100
 

 
 

@@ -2719,11 +2743,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2466694761
-T00 ERR ... 2024-10-17 0:48:36 DIIs error 3.00633340908e-06
-T00 ERR ... 2024-10-17 0:48:36 Delta Etot -4.08725497891e-10
+T00 ERR ... 2024-10-18 5:16:52 Total Energy -40.2466694761
+T00 ERR ... 2024-10-18 5:16:52 DIIs error 3.0063333776e-06
+T00 ERR ... 2024-10-18 5:16:52 Delta Etot -4.08824973874e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:36 Iteration 10 of 100
+T00 ERR ... 2024-10-18 5:16:52 Iteration 10 of 100
 

 
 

@@ -2732,11 +2756,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2466694761
-T00 ERR ... 2024-10-17 0:48:36 DIIs error 8.27826947985e-07
-T00 ERR ... 2024-10-17 0:48:36 Delta Etot -3.25641735799e-11
+T00 ERR ... 2024-10-18 5:16:52 Total Energy -40.2466694761
+T00 ERR ... 2024-10-18 5:16:52 DIIs error 8.27826923115e-07
+T00 ERR ... 2024-10-18 5:16:52 Delta Etot -3.2507330161e-11
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:36 Iteration 11 of 100
+T00 ERR ... 2024-10-18 5:16:52 Iteration 11 of 100
 

 
 

@@ -2745,13 +2769,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2466694761
-T00 ERR ... 2024-10-17 0:48:36 DIIs error 1.32055497061e-09
-T00 ERR ... 2024-10-17 0:48:36 Delta Etot -2.48689957516e-12
-T00 ERR ... 2024-10-17 0:48:36 Total Energy has converged to -2.48689958e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32055497e-09
-T00 ERR ... 2024-10-17 0:48:36 Final Single Point Energy -40.2466694761 Ha
-T00 ERR ... 2024-10-17 0:48:36 Final Local Exc contribution -5.18438664646 Ha
-T00 ERR ... 2024-10-17 0:48:36 Final Non Local Ex contribution -1.63929070408 Ha
+T00 ERR ... 2024-10-18 5:16:52 Total Energy -40.2466694761
+T00 ERR ... 2024-10-18 5:16:52 DIIs error 1.32054366415e-09
+T00 ERR ... 2024-10-18 5:16:52 Delta Etot -2.44426701101e-12
+T00 ERR ... 2024-10-18 5:16:52 Total Energy has converged to -2.44426701e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32054366e-09
+T00 ERR ... 2024-10-18 5:16:52 Final Single Point Energy -40.2466694761 Ha
+T00 ERR ... 2024-10-18 5:16:52 Final Local Exc contribution -5.18438664646 Ha
+T00 ERR ... 2024-10-18 5:16:52 Final Non Local Ex contribution -1.63929070408 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1492575683
@@ -2771,14 +2795,14 @@ 
QMMM calculations
@@ -2787,14 +2811,14 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:37 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-10-17 0:48:37 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-10-17 0:48:37 CG: #iterations: 2, estimated error: 3.22550455168e-05
+T00 ERR ... 2024-10-18 5:16:52 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-10-18 5:16:52 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-10-18 5:16:52 CG: #iterations: 2, estimated error: 3.22550455169e-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 ... 2024-10-17 0:48:37 Evaluating staticregion 2
-T00 ERR ... 2024-10-17 0:48:37 Writing checkpoint to checkpoint_iter_2.hdf5
+T00 ERR ... 2024-10-18 5:16:52 Evaluating staticregion 2
+T00 ERR ... 2024-10-18 5:16:52 Writing checkpoint to checkpoint_iter_2.hdf5
 

 

 

@@ -2804,21 +2828,22 @@ 
QMMM calculations
 
 T00 ERR ...  Region:qmregion 0 is not converged deltaE=-0.004255630639 RMS Dmat=9.662261106e-05 MaxDmat=0.0005641721304
-T00 ERR ... 2024-10-17 0:48:37 Region:polarregion 1 is converged deltaE=1.091127553e-07
-T00 ERR ... 2024-10-17 0:48:37 --Total Energy all regions -40.24636919
-T00 ERR ... 2024-10-17 0:48:37 --Inter Region SCF Iteration 3 of 50
-T00 ERR ... 2024-10-17 0:48:37 Evaluating qmregion 0
-T00 ERR ... 2024-10-17 0:48:37 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-10-17 0:48:37 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-10-18 5:16:52 Region:polarregion 1 is converged deltaE=1.091127553e-07
+T00 ERR ... 2024-10-18 5:16:52 --Total Energy all regions -40.24636919
+T00 ERR ... 2024-10-18 5:16:52 --Inter Region SCF Iteration 3 of 50
+T00 ERR ... 2024-10-18 5:16:52 Evaluating qmregion 0
+T00 ERR ... 2024-10-18 5:16:52 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-10-18 5:16:52 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-10-17 0:48:37 Using 2 threads
-T00 ERR ... 2024-10-17 0:48:37 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-10-18 5:16:52 Using 2 threads
+T00 ERR ... 2024-10-18 5:16:52 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 ... 2024-10-18 5:16:52 Loaded DFT Basis Set 3-21G with 17 functions
 

 
 

@@ -2827,12 +2852,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:37 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-10-17 0:48:37 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-10-17 0:48:37 Total number of electrons: 10
-T00 ERR ... 2024-10-17 0:48:37 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-10-17 0:48:37 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-10-17 0:48:37 Convergence Options:
+T00 ERR ... 2024-10-18 5:16:52 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-10-18 5:16:52 Total number of electrons: 10
+T00 ERR ... 2024-10-18 5:16:52 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-10-18 5:16:52 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-10-18 5:16:52 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -2842,10 +2866,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:37 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-10-17 0:48:37 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-10-17 0:48:37 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-10-18 5:16:52 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-10-18 5:16:52 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-10-18 5:16:52 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-10-18 5:16:52 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -2917,9 +2942,8 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:37 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-10-17 0:48:37 Setup Initial Guess using: atom
-T00 ERR ... 2024-10-17 0:48:37 Calculating atom density for C
+T00 ERR ... 2024-10-18 5:16:52 Setup Initial Guess using: atom
+T00 ERR ... 2024-10-18 5:16:52 Calculating atom density for C
 

 
 

@@ -2928,7 +2952,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:38 Calculating atom density for H
+T00 ERR ... 2024-10-18 5:16:53 Calculating atom density for H
 

 
 

@@ -2937,10 +2961,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:38 STARTING SCF cycle
+T00 ERR ... 2024-10-18 5:16:53 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:38 Iteration 1 of 100
+T00 ERR ... 2024-10-18 5:16:53 Iteration 1 of 100
 

 
 

@@ -2949,11 +2973,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.1612759261
-T00 ERR ... 2024-10-17 0:48:38 DIIs error 0.219710748579
-T00 ERR ... 2024-10-17 0:48:38 Delta Etot 0
+T00 ERR ... 2024-10-18 5:16:53 Total Energy -40.1612759261
+T00 ERR ... 2024-10-18 5:16:53 DIIs error 0.219710748579
+T00 ERR ... 2024-10-18 5:16:53 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:38 Iteration 2 of 100
+T00 ERR ... 2024-10-18 5:16:53 Iteration 2 of 100
 

 
 

@@ -2962,11 +2986,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.197241349
-T00 ERR ... 2024-10-17 0:48:38 DIIs error 0.128786978886
-T00 ERR ... 2024-10-17 0:48:38 Delta Etot -0.0359654229423
+T00 ERR ... 2024-10-18 5:16:53 Total Energy -40.197241349
+T00 ERR ... 2024-10-18 5:16:53 DIIs error 0.128786978886
+T00 ERR ... 2024-10-18 5:16:53 Delta Etot -0.0359654229422
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:38 Iteration 3 of 100
+T00 ERR ... 2024-10-18 5:16:53 Iteration 3 of 100
 

 
 

@@ -2975,11 +2999,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.2137381549
-T00 ERR ... 2024-10-17 0:48:38 DIIs error 0.079343488077
-T00 ERR ... 2024-10-17 0:48:38 Delta Etot -0.0164968058627
+T00 ERR ... 2024-10-18 5:16:53 Total Energy -40.2137381549
+T00 ERR ... 2024-10-18 5:16:53 DIIs error 0.079343488077
+T00 ERR ... 2024-10-18 5:16:53 Delta Etot -0.0164968058628
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:38 Iteration 4 of 100
+T00 ERR ... 2024-10-18 5:16:53 Iteration 4 of 100
 

 
 

@@ -2988,11 +3012,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.2444364958
-T00 ERR ... 2024-10-17 0:48:38 DIIs error 0.0296179019705
-T00 ERR ... 2024-10-17 0:48:38 Delta Etot -0.030698340932
+T00 ERR ... 2024-10-18 5:16:54 Total Energy -40.2444364958
+T00 ERR ... 2024-10-18 5:16:54 DIIs error 0.0296179019705
+T00 ERR ... 2024-10-18 5:16:54 Delta Etot -0.030698340932
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:38 Iteration 5 of 100
+T00 ERR ... 2024-10-18 5:16:54 Iteration 5 of 100
 

 
 

@@ -3001,11 +3025,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.2443303494
-T00 ERR ... 2024-10-17 0:48:38 DIIs error 0.0311897389336
-T00 ERR ... 2024-10-17 0:48:38 Delta Etot 0.000106146392646
+T00 ERR ... 2024-10-18 5:16:54 Total Energy -40.2443303494
+T00 ERR ... 2024-10-18 5:16:54 DIIs error 0.0311897389336
+T00 ERR ... 2024-10-18 5:16:54 Delta Etot 0.000106146392682
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:38 Iteration 6 of 100
+T00 ERR ... 2024-10-18 5:16:54 Iteration 6 of 100
 

 
 

@@ -3014,11 +3038,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.2466841197
-T00 ERR ... 2024-10-17 0:48:38 DIIs error 0.000313148403345
-T00 ERR ... 2024-10-17 0:48:38 Delta Etot -0.00235377025962
+T00 ERR ... 2024-10-18 5:16:54 Total Energy -40.2466841197
+T00 ERR ... 2024-10-18 5:16:54 DIIs error 0.000313148403355
+T00 ERR ... 2024-10-18 5:16:54 Delta Etot -0.00235377025959
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:38 Iteration 7 of 100
+T00 ERR ... 2024-10-18 5:16:54 Iteration 7 of 100
 

 
 

@@ -3027,11 +3051,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.246684365
-T00 ERR ... 2024-10-17 0:48:38 DIIs error 2.0866117055e-05
-T00 ERR ... 2024-10-17 0:48:38 Delta Etot -2.45316719827e-07
+T00 ERR ... 2024-10-18 5:16:54 Total Energy -40.246684365
+T00 ERR ... 2024-10-18 5:16:54 DIIs error 2.08661170716e-05
+T00 ERR ... 2024-10-18 5:16:54 Delta Etot -2.45316741143e-07
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:38 Iteration 8 of 100
+T00 ERR ... 2024-10-18 5:16:54 Iteration 8 of 100
 

 
 

@@ -3040,11 +3064,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.2466843652
-T00 ERR ... 2024-10-17 0:48:38 DIIs error 1.08473724825e-05
-T00 ERR ... 2024-10-17 0:48:38 Delta Etot -2.62801336248e-10
+T00 ERR ... 2024-10-18 5:16:54 Total Energy -40.2466843652
+T00 ERR ... 2024-10-18 5:16:54 DIIs error 1.08473724927e-05
+T00 ERR ... 2024-10-18 5:16:54 Delta Etot -2.62815547103e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:38 Iteration 9 of 100
+T00 ERR ... 2024-10-18 5:16:54 Iteration 9 of 100
 

 
 

@@ -3053,11 +3077,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.2466843657
-T00 ERR ... 2024-10-17 0:48:38 DIIs error 3.0065768842e-06
-T00 ERR ... 2024-10-17 0:48:38 Delta Etot -4.08874711866e-10
+T00 ERR ... 2024-10-18 5:16:54 Total Energy -40.2466843657
+T00 ERR ... 2024-10-18 5:16:54 DIIs error 3.00657688583e-06
+T00 ERR ... 2024-10-18 5:16:54 Delta Etot -4.08867606438e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:38 Iteration 10 of 100
+T00 ERR ... 2024-10-18 5:16:54 Iteration 10 of 100
 

 
 

@@ -3066,11 +3090,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.2466843657
-T00 ERR ... 2024-10-17 0:48:38 DIIs error 8.27926690247e-07
-T00 ERR ... 2024-10-17 0:48:38 Delta Etot -3.24718030242e-11
+T00 ERR ... 2024-10-18 5:16:54 Total Energy -40.2466843657
+T00 ERR ... 2024-10-18 5:16:54 DIIs error 8.27926688028e-07
+T00 ERR ... 2024-10-18 5:16:54 Delta Etot -3.24646975969e-11
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:38 Iteration 11 of 100
+T00 ERR ... 2024-10-18 5:16:54 Iteration 11 of 100
 

 
 

@@ -3079,13 +3103,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.2466843657
-T00 ERR ... 2024-10-17 0:48:38 DIIs error 1.32048276618e-09
-T00 ERR ... 2024-10-17 0:48:38 Delta Etot -2.45847786573e-12
-T00 ERR ... 2024-10-17 0:48:38 Total Energy has converged to -2.45847787e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32048277e-09
-T00 ERR ... 2024-10-17 0:48:38 Final Single Point Energy -40.2466843657 Ha
-T00 ERR ... 2024-10-17 0:48:38 Final Local Exc contribution -5.18438673299 Ha
-T00 ERR ... 2024-10-17 0:48:38 Final Non Local Ex contribution -1.6392907273 Ha
+T00 ERR ... 2024-10-18 5:16:54 Total Energy -40.2466843657
+T00 ERR ... 2024-10-18 5:16:54 DIIs error 1.32046463086e-09
+T00 ERR ... 2024-10-18 5:16:54 Delta Etot -2.42295072894e-12
+T00 ERR ... 2024-10-18 5:16:54 Total Energy has converged to -2.42295073e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32046463e-09
+T00 ERR ... 2024-10-18 5:16:54 Final Single Point Energy -40.2466843657 Ha
+T00 ERR ... 2024-10-18 5:16:54 Final Local Exc contribution -5.18438673299 Ha
+T00 ERR ... 2024-10-18 5:16:54 Final Non Local Ex contribution -1.6392907273 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1492587942
@@ -3105,14 +3129,14 @@ 
QMMM calculations
@@ -3121,14 +3145,14 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:39 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-10-17 0:48:39 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-10-17 0:48:39 CG: #iterations: 0, estimated error: 1.83589513054e-05
+T00 ERR ... 2024-10-18 5:16:54 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-10-18 5:16:54 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-10-18 5:16:54 CG: #iterations: 0, estimated error: 1.83589513004e-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 ... 2024-10-17 0:48:39 Evaluating staticregion 2
-T00 ERR ... 2024-10-17 0:48:39 Writing checkpoint to checkpoint_iter_3.hdf5
+T00 ERR ... 2024-10-18 5:16:54 Evaluating staticregion 2
+T00 ERR ... 2024-10-18 5:16:54 Writing checkpoint to checkpoint_iter_3.hdf5
 

 

 

@@ -3137,10 +3161,10 @@ 
QMMM calculations
 
 
-T00 ERR ...  Region:qmregion 0 is converged deltaE=-1.488956953e-05 RMS Dmat=2.039532387e-06 MaxDmat=1.056655172e-05
-T00 ERR ... 2024-10-17 0:48:39 Region:polarregion 1 is converged deltaE=2.832850552e-12
-T00 ERR ... 2024-10-17 0:48:39 --Total Energy all regions -40.24638408
-T00 ERR ... 2024-10-17 0:48:39 Job converged after 3 iterations.
+T00 ERR ...  Region:qmregion 0 is converged deltaE=-1.488956949e-05 RMS Dmat=2.039532386e-06 MaxDmat=1.056655171e-05
+T00 ERR ... 2024-10-18 5:16:54 Region:polarregion 1 is converged deltaE=2.832842244e-12
+T00 ERR ... 2024-10-18 5:16:54 --Total Energy all regions -40.24638408
+T00 ERR ... 2024-10-18 5:16:54 Job converged after 3 iterations.
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
@@ -3159,26 +3183,26 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:39 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-10-17 0:48:39 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-10-17 0:48:39 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-10-17 0:48:39 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-10-17 0:48:39 Setup Initial Guess using: atom
-T00 ERR ... 2024-10-17 0:48:39 Calculating atom density for C
+T00 ERR ... 2024-10-18 5:16:55 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-10-18 5:16:55 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-10-18 5:16:55 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-10-18 5:16:55 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-10-18 5:16:55 Setup Initial Guess using: atom
+T00 ERR ... 2024-10-18 5:16:55 Calculating atom density for C
 

 

 

@@ -3266,7 +3290,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:40 Calculating atom density for H
+T00 ERR ... 2024-10-18 5:16:55 Calculating atom density for H
 

 
 

@@ -3275,10 +3299,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:40 STARTING SCF cycle
+T00 ERR ... 2024-10-18 5:16:55 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:40 Iteration 1 of 100
+T00 ERR ... 2024-10-18 5:16:55 Iteration 1 of 100
 

 
 

@@ -3287,11 +3311,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:40 Total Energy -40.1570486273
-T00 ERR ... 2024-10-17 0:48:40 DIIs error 0.219689889334
-T00 ERR ... 2024-10-17 0:48:40 Delta Etot 0
+T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.1570486273
+T00 ERR ... 2024-10-18 5:16:56 DIIs error 0.219689889334
+T00 ERR ... 2024-10-18 5:16:56 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:40 Iteration 2 of 100
+T00 ERR ... 2024-10-18 5:16:56 Iteration 2 of 100
 

 
 

@@ -3300,11 +3324,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:40 Total Energy -40.1929958671
-T00 ERR ... 2024-10-17 0:48:40 DIIs error 0.128777833988
-T00 ERR ... 2024-10-17 0:48:40 Delta Etot -0.0359472398464
+T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.1929958671
+T00 ERR ... 2024-10-18 5:16:56 DIIs error 0.128777833988
+T00 ERR ... 2024-10-18 5:16:56 Delta Etot -0.0359472398464
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:40 Iteration 3 of 100
+T00 ERR ... 2024-10-18 5:16:56 Iteration 3 of 100
 

 
 

@@ -3313,20 +3337,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:40 Total Energy -40.209483865
-T00 ERR ... 2024-10-17 0:48:40 DIIs error 0.0793411431108
-T00 ERR ... 2024-10-17 0:48:40 Delta Etot -0.016487997892
+T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.209483865
+T00 ERR ... 2024-10-18 5:16:56 DIIs error 0.0793411431108
+T00 ERR ... 2024-10-18 5:16:56 Delta Etot -0.0164879978921
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:40 Iteration 4 of 100
-

-
-

-

-

-

-
-
-T00 ERR ... 2024-10-17 0:48:40 Total Energy -40.2401676261
+T00 ERR ... 2024-10-18 5:16:56 Iteration 4 of 100
 

 

 

@@ -3335,10 +3350,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:40 DIIs error 0.0296047735871
-T00 ERR ... 2024-10-17 0:48:40 Delta Etot -0.03068376106
+T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.2401676261
+T00 ERR ... 2024-10-18 5:16:56 DIIs error 0.0296047735871
+T00 ERR ... 2024-10-18 5:16:56 Delta Etot -0.03068376106
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:40 Iteration 5 of 100
+T00 ERR ... 2024-10-18 5:16:56 Iteration 5 of 100
 

 
 

@@ -3347,11 +3363,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:40 Total Energy -40.24006075
-T00 ERR ... 2024-10-17 0:48:40 DIIs error 0.0311802824608
-T00 ERR ... 2024-10-17 0:48:40 Delta Etot 0.000106876037727
+T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.24006075
+T00 ERR ... 2024-10-18 5:16:56 DIIs error 0.0311802824608
+T00 ERR ... 2024-10-18 5:16:56 Delta Etot 0.000106876037691
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:40 Iteration 6 of 100
+T00 ERR ... 2024-10-18 5:16:56 Iteration 6 of 100
 

 
 

@@ -3360,11 +3376,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:40 Total Energy -40.2424135955
-T00 ERR ... 2024-10-17 0:48:40 DIIs error 0.000315586011701
-T00 ERR ... 2024-10-17 0:48:40 Delta Etot -0.00235284545876
+T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.2424135955
+T00 ERR ... 2024-10-18 5:16:56 DIIs error 0.000315586011746
+T00 ERR ... 2024-10-18 5:16:56 Delta Etot -0.00235284545865
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:40 Iteration 7 of 100
+T00 ERR ... 2024-10-18 5:16:56 Iteration 7 of 100
 

 
 

@@ -3373,11 +3389,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:40 Total Energy -40.2424138448
-T00 ERR ... 2024-10-17 0:48:40 DIIs error 2.08700287239e-05
-T00 ERR ... 2024-10-17 0:48:40 Delta Etot -2.49285427856e-07
+T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.2424138448
+T00 ERR ... 2024-10-18 5:16:56 DIIs error 2.08700287062e-05
+T00 ERR ... 2024-10-18 5:16:56 Delta Etot -2.49285470488e-07
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:40 Iteration 8 of 100
+T00 ERR ... 2024-10-18 5:16:56 Iteration 8 of 100
 

 
 

@@ -3386,11 +3402,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:40 Total Energy -40.242413845
-T00 ERR ... 2024-10-17 0:48:40 DIIs error 1.08550543445e-05
-T00 ERR ... 2024-10-17 0:48:40 Delta Etot -2.62183164068e-10
+T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.242413845
+T00 ERR ... 2024-10-18 5:16:56 DIIs error 1.08550543267e-05
+T00 ERR ... 2024-10-18 5:16:56 Delta Etot -2.62218691205e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:40 Iteration 9 of 100
+T00 ERR ... 2024-10-18 5:16:56 Iteration 9 of 100
 

 
 

@@ -3399,11 +3415,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:41 Total Energy -40.2424138454
-T00 ERR ... 2024-10-17 0:48:41 DIIs error 3.00317796864e-06
-T00 ERR ... 2024-10-17 0:48:41 Delta Etot -4.09769995713e-10
+T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.2424138454
+T00 ERR ... 2024-10-18 5:16:56 DIIs error 3.00317797755e-06
+T00 ERR ... 2024-10-18 5:16:56 Delta Etot -4.0977710114e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:41 Iteration 10 of 100
+T00 ERR ... 2024-10-18 5:16:56 Iteration 10 of 100
 

 
 

@@ -3412,11 +3428,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:41 Total Energy -40.2424138455
-T00 ERR ... 2024-10-17 0:48:41 DIIs error 8.25971400528e-07
-T00 ERR ... 2024-10-17 0:48:41 Delta Etot -3.22586402035e-11
+T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.2424138455
+T00 ERR ... 2024-10-18 5:16:56 DIIs error 8.25971365284e-07
+T00 ERR ... 2024-10-18 5:16:56 Delta Etot -3.22160076394e-11
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:41 Iteration 11 of 100
+T00 ERR ... 2024-10-18 5:16:56 Iteration 11 of 100
 

 
 

@@ -3425,13 +3441,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:41 Total Energy -40.2424138455
-T00 ERR ... 2024-10-17 0:48:41 DIIs error 1.31692411458e-09
-T00 ERR ... 2024-10-17 0:48:41 Delta Etot -2.58637555817e-12
-T00 ERR ... 2024-10-17 0:48:41 Total Energy has converged to -2.58637556e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692411e-09
-T00 ERR ... 2024-10-17 0:48:41 Final Single Point Energy -40.2424138455 Ha
-T00 ERR ... 2024-10-17 0:48:41 Final Local Exc contribution -5.18435611699 Ha
-T00 ERR ... 2024-10-17 0:48:41 Final Non Local Ex contribution -1.63928269767 Ha
+T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.2424138455
+T00 ERR ... 2024-10-18 5:16:56 DIIs error 1.31692104039e-09
+T00 ERR ... 2024-10-18 5:16:56 Delta Etot -2.59348098552e-12
+T00 ERR ... 2024-10-18 5:16:56 Total Energy has converged to -2.59348099e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692104e-09
+T00 ERR ... 2024-10-18 5:16:56 Final Single Point Energy -40.2424138455 Ha
+T00 ERR ... 2024-10-18 5:16:56 Final Local Exc contribution -5.18435611699 Ha
+T00 ERR ... 2024-10-18 5:16:56 Final Non Local Ex contribution -1.63928269767 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1489317519
@@ -3451,25 +3467,17 @@ 
QMMM calculations
-

-

-

-
-
-T00 ERR ... 2024-10-17 0:48:41 DFT calculation took 1.802020553 seconds.
-T00 ERR ... 2024-10-17 0:48:41 RPA level range [0:16]
-T00 ERR ... 2024-10-17 0:48:41 GW  level range [0:16]
-T00 ERR ... 2024-10-17 0:48:41 BSE level range occ[0:4]  virt[5:16]
+T00 ERR ... 2024-10-18 5:16:56 DFT calculation took 1.820912968 seconds.
+T00 ERR ... 2024-10-18 5:16:56 RPA level range [0:16]
+T00 ERR ... 2024-10-18 5:16:56 GW  level range [0:16]
+T00 ERR ... 2024-10-18 5:16:56 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2024-10-17 0:48:41 BSE Hamiltonian has size 120x120
+T00 ERR ... 2024-10-18 5:16:56 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
@@ -3484,22 +3492,21 @@ 
QMMM calculations
@@ -3508,10 +3515,19 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:41 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-10-17 0:48:41 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-10-17 0:48:41 Calculated Hartree exchange contribution
-T00 ERR ... 2024-10-17 0:48:41 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-10-18 5:16:56 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+

+

+

+

+

+

+
+
+T00 ERR ... 2024-10-18 5:16:56 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-10-18 5:16:56 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-10-18 5:16:56 Calculated Hartree exchange contribution
+T00 ERR ... 2024-10-18 5:16:56 Scissor shifting DFT energies by: 0 Hrt
 

 

 

@@ -3539,8 +3555,8 @@ 
QMMM calculations
+

+

+

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

 

@@ -3664,14 +3688,14 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:41 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-10-17 0:48:41 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-10-17 0:48:41 CG: #iterations: 6, estimated error: 2.1616342707e-05
+T00 ERR ... 2024-10-18 5:16:57 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-10-18 5:16:57 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-10-18 5:16:57 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 ... 2024-10-17 0:48:41 Evaluating staticregion 2
-T00 ERR ... 2024-10-17 0:48:41 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2024-10-18 5:16:57 Evaluating staticregion 2
+T00 ERR ... 2024-10-18 5:16:57 Writing checkpoint to checkpoint_iter_1.hdf5
 

 

 

@@ -3681,27 +3705,27 @@ 
QMMM calculations
 
 T00 ERR ...  Region:qmregion 0 is not converged deltaE=-39.73212931 RMS Dmat=0.5787798587 MaxDmat=6.406590116
-T00 ERR ... 2024-10-17 0:48:41 Region:polarregion 1 is not converged deltaE=0.001029655844
-T00 ERR ... 2024-10-17 0:48:41 --Total Energy all regions -39.73109965
-T00 ERR ... 2024-10-17 0:48:41 --Inter Region SCF Iteration 2 of 50
-T00 ERR ... 2024-10-17 0:48:41 Evaluating qmregion 0
-T00 ERR ... 2024-10-17 0:48:41 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-10-17 0:48:41 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-10-18 5:16:57 Region:polarregion 1 is not converged deltaE=0.001029655844
+T00 ERR ... 2024-10-18 5:16:57 --Total Energy all regions -39.73109965
+T00 ERR ... 2024-10-18 5:16:57 --Inter Region SCF Iteration 2 of 50
+T00 ERR ... 2024-10-18 5:16:57 Evaluating qmregion 0
+T00 ERR ... 2024-10-18 5:16:57 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-10-18 5:16:57 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-10-17 0:48:41 Using 2 threads
-T00 ERR ... 2024-10-17 0:48:41 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-10-18 5:16:57 Using 2 threads
+T00 ERR ... 2024-10-18 5:16:57 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 ... 2024-10-17 0:48:41 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-10-17 0:48:41 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-10-17 0:48:41 Total number of electrons: 10
-T00 ERR ... 2024-10-17 0:48:41 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-10-17 0:48:41 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-10-17 0:48:41 Convergence Options:
+T00 ERR ... 2024-10-18 5:16:57 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-10-18 5:16:57 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-10-18 5:16:57 Total number of electrons: 10
+T00 ERR ... 2024-10-18 5:16:57 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-10-18 5:16:57 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-10-18 5:16:57 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -3711,10 +3735,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:41 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-10-17 0:48:41 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-10-17 0:48:41 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-10-17 0:48:41 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-10-17 0:48:41 Setup Initial Guess using: atom
-T00 ERR ... 2024-10-17 0:48:41 Calculating atom density for C
+T00 ERR ... 2024-10-18 5:16:57 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-10-18 5:16:57 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-10-18 5:16:57 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-10-18 5:16:57 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-10-18 5:16:57 Setup Initial Guess using: atom
+T00 ERR ... 2024-10-18 5:16:57 Calculating atom density for C
 

 
 

@@ -3789,7 +3813,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:42 Calculating atom density for H
+T00 ERR ... 2024-10-18 5:16:58 Calculating atom density for H
 

 
 

@@ -3798,10 +3822,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:42 STARTING SCF cycle
+T00 ERR ... 2024-10-18 5:16:58 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:42 Iteration 1 of 100
+T00 ERR ... 2024-10-18 5:16:58 Iteration 1 of 100
 

 
 

@@ -3810,11 +3834,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:42 Total Energy -40.14677432
-T00 ERR ... 2024-10-17 0:48:42 DIIs error 0.219658442692
-T00 ERR ... 2024-10-17 0:48:42 Delta Etot 0
+T00 ERR ... 2024-10-18 5:16:58 Total Energy -40.14677432
+T00 ERR ... 2024-10-18 5:16:58 DIIs error 0.219658442692
+T00 ERR ... 2024-10-18 5:16:58 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:42 Iteration 2 of 100
+T00 ERR ... 2024-10-18 5:16:58 Iteration 2 of 100
 

 
 

@@ -3823,11 +3847,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:42 Total Energy -40.1826940559
-T00 ERR ... 2024-10-17 0:48:42 DIIs error 0.128764565669
-T00 ERR ... 2024-10-17 0:48:42 Delta Etot -0.0359197359127
+T00 ERR ... 2024-10-18 5:16:58 Total Energy -40.1826940559
+T00 ERR ... 2024-10-18 5:16:58 DIIs error 0.128764565669
+T00 ERR ... 2024-10-18 5:16:58 Delta Etot -0.0359197359127
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:42 Iteration 3 of 100
+T00 ERR ... 2024-10-18 5:16:58 Iteration 3 of 100
 

 
 

@@ -3836,11 +3860,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.1991688244
-T00 ERR ... 2024-10-17 0:48:43 DIIs error 0.079338018363
-T00 ERR ... 2024-10-17 0:48:43 Delta Etot -0.0164747684454
+T00 ERR ... 2024-10-18 5:16:58 Total Energy -40.1991688244
+T00 ERR ... 2024-10-18 5:16:58 DIIs error 0.079338018363
+T00 ERR ... 2024-10-18 5:16:58 Delta Etot -0.0164747684455
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:43 Iteration 4 of 100
+T00 ERR ... 2024-10-18 5:16:58 Iteration 4 of 100
 

 
 

@@ -3849,11 +3873,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.2298305277
-T00 ERR ... 2024-10-17 0:48:43 DIIs error 0.0296198858708
-T00 ERR ... 2024-10-17 0:48:43 Delta Etot -0.030661703319
+T00 ERR ... 2024-10-18 5:16:58 Total Energy -40.2298305277
+T00 ERR ... 2024-10-18 5:16:58 DIIs error 0.0296198858708
+T00 ERR ... 2024-10-18 5:16:58 Delta Etot -0.030661703319
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:43 Iteration 5 of 100
+T00 ERR ... 2024-10-18 5:16:58 Iteration 5 of 100
 

 
 

@@ -3862,11 +3886,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.2297226299
-T00 ERR ... 2024-10-17 0:48:43 DIIs error 0.0311999755746
-T00 ERR ... 2024-10-17 0:48:43 Delta Etot 0.000107897781845
+T00 ERR ... 2024-10-18 5:16:58 Total Energy -40.2297226299
+T00 ERR ... 2024-10-18 5:16:58 DIIs error 0.0311999755746
+T00 ERR ... 2024-10-18 5:16:58 Delta Etot 0.000107897781838
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:43 Iteration 6 of 100
+T00 ERR ... 2024-10-18 5:16:58 Iteration 6 of 100
 

 
 

@@ -3875,11 +3899,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.232074057
-T00 ERR ... 2024-10-17 0:48:43 DIIs error 0.000319005894105
-T00 ERR ... 2024-10-17 0:48:43 Delta Etot -0.00235142707852
+T00 ERR ... 2024-10-18 5:16:58 Total Energy -40.232074057
+T00 ERR ... 2024-10-18 5:16:58 DIIs error 0.000319005894105
+T00 ERR ... 2024-10-18 5:16:58 Delta Etot -0.0023514270785
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:43 Iteration 7 of 100
+T00 ERR ... 2024-10-18 5:16:58 Iteration 7 of 100
 

 
 

@@ -3888,11 +3912,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.2320743119
-T00 ERR ... 2024-10-17 0:48:43 DIIs error 2.08042243881e-05
-T00 ERR ... 2024-10-17 0:48:43 Delta Etot -2.54917402742e-07
+T00 ERR ... 2024-10-18 5:16:58 Total Energy -40.2320743119
+T00 ERR ... 2024-10-18 5:16:58 DIIs error 2.08042243887e-05
+T00 ERR ... 2024-10-18 5:16:58 Delta Etot -2.54917381426e-07
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:43 Iteration 8 of 100
+T00 ERR ... 2024-10-18 5:16:58 Iteration 8 of 100
 

 
 

@@ -3901,11 +3925,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.2320743122
-T00 ERR ... 2024-10-17 0:48:43 DIIs error 1.08535260352e-05
-T00 ERR ... 2024-10-17 0:48:43 Delta Etot -2.55056420428e-10
+T00 ERR ... 2024-10-18 5:16:58 Total Energy -40.2320743122
+T00 ERR ... 2024-10-18 5:16:58 DIIs error 1.0853526039e-05
+T00 ERR ... 2024-10-18 5:16:58 Delta Etot -2.55099052993e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:43 Iteration 9 of 100
+T00 ERR ... 2024-10-18 5:16:58 Iteration 9 of 100
 

 
 

@@ -3914,11 +3938,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.2320743126
-T00 ERR ... 2024-10-17 0:48:43 DIIs error 3.02455658612e-06
-T00 ERR ... 2024-10-17 0:48:43 Delta Etot -4.09151823533e-10
+T00 ERR ... 2024-10-18 5:16:59 Total Energy -40.2320743126
+T00 ERR ... 2024-10-18 5:16:59 DIIs error 3.02455658105e-06
+T00 ERR ... 2024-10-18 5:16:59 Delta Etot -4.09173139815e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:43 Iteration 10 of 100
+T00 ERR ... 2024-10-18 5:16:59 Iteration 10 of 100
 

 
 

@@ -3927,11 +3951,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.2320743126
-T00 ERR ... 2024-10-17 0:48:43 DIIs error 8.29597278942e-07
-T00 ERR ... 2024-10-17 0:48:43 Delta Etot -3.26920712723e-11
+T00 ERR ... 2024-10-18 5:16:59 Total Energy -40.2320743126
+T00 ERR ... 2024-10-18 5:16:59 DIIs error 8.29597289139e-07
+T00 ERR ... 2024-10-18 5:16:59 Delta Etot -3.26991766997e-11
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:43 Iteration 11 of 100
+T00 ERR ... 2024-10-18 5:16:59 Iteration 11 of 100
 

 
 

@@ -3940,21 +3964,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.2320743126
-

-
-

-

-

-

-
-
-T00 ERR ... 2024-10-17 0:48:43 DIIs error 1.36676135919e-09
-T00 ERR ... 2024-10-17 0:48:43 Delta Etot -2.65032440439e-12
-T00 ERR ... 2024-10-17 0:48:43 Total Energy has converged to -2.6503244e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36676136e-09
-T00 ERR ... 2024-10-17 0:48:43 Final Single Point Energy -40.2320743126 Ha
-T00 ERR ... 2024-10-17 0:48:43 Final Local Exc contribution -5.1843025672 Ha
-T00 ERR ... 2024-10-17 0:48:43 Final Non Local Ex contribution -1.63926814108 Ha
+T00 ERR ... 2024-10-18 5:16:59 Total Energy -40.2320743126
+T00 ERR ... 2024-10-18 5:16:59 DIIs error 1.3667582009e-09
+T00 ERR ... 2024-10-18 5:16:59 Delta Etot -2.6147972676e-12
+T00 ERR ... 2024-10-18 5:16:59 Total Energy has converged to -2.61479727e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3667582e-09
+T00 ERR ... 2024-10-18 5:16:59 Final Single Point Energy -40.2320743126 Ha
+T00 ERR ... 2024-10-18 5:16:59 Final Local Exc contribution -5.1843025672 Ha
+T00 ERR ... 2024-10-18 5:16:59 Final Non Local Ex contribution -1.63926814108 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1480530314
@@ -3974,17 +3990,17 @@ 
QMMM calculations
+

+

+

+
+
+T00 ERR ... 2024-10-18 5:16:59 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2024-10-18 5:16:59 Filled DFT Basis of size 17
+T00 ERR ... 2024-10-18 5:16:59 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2024-10-18 5:16:59 Filled Auxbasis of size 104
+T00 ERR ... 2024-10-18 5:16:59 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-10-18 5:16:59 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-10-18 5:16:59 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -4023,10 +4047,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:43 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-10-17 0:48:43 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-10-17 0:48:43 Calculated Hartree exchange contribution
-T00 ERR ... 2024-10-17 0:48:43 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-10-18 5:16:59 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-10-18 5:16:59 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-10-18 5:16:59 Calculated Hartree exchange contribution
+T00 ERR ... 2024-10-18 5:16:59 Scissor shifting DFT energies by: 0 Hrt
 

 

 

@@ -4054,8 +4078,8 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:44 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-10-17 0:48:44 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-10-17 0:48:44 CG: #iterations: 6, estimated error: 2.17453665036e-05
+T00 ERR ... 2024-10-18 5:16:59 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-10-18 5:16:59 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-10-18 5:16:59 CG: #iterations: 6, estimated error: 2.17453665036e-05
 T00 ERR ...   Total static energy [hrt]= 0.0009102654542
 T00 ERR ...   Total polar energy [hrt]= 0.0005315652092
 T00 ERR ...  Total energy [hrt]= 0.001441830663
-T00 ERR ... 2024-10-17 0:48:44 Evaluating staticregion 2
-T00 ERR ... 2024-10-17 0:48:44 Writing checkpoint to checkpoint_iter_2.hdf5
+T00 ERR ... 2024-10-18 5:16:59 Evaluating staticregion 2
+T00 ERR ... 2024-10-18 5:16:59 Writing checkpoint to checkpoint_iter_2.hdf5
 

 

 

@@ -4199,27 +4223,27 @@ 
QMMM calculations
 
 T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.009162925927 RMS Dmat=0.03746356495 MaxDmat=0.1802321855
-T00 ERR ... 2024-10-17 0:48:44 Region:polarregion 1 is not converged deltaE=0.0004121748193
-T00 ERR ... 2024-10-17 0:48:44 --Total Energy all regions -39.72152455
-T00 ERR ... 2024-10-17 0:48:44 --Inter Region SCF Iteration 3 of 50
-T00 ERR ... 2024-10-17 0:48:44 Evaluating qmregion 0
-T00 ERR ... 2024-10-17 0:48:44 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-10-17 0:48:44 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-10-18 5:16:59 Region:polarregion 1 is not converged deltaE=0.0004121748193
+T00 ERR ... 2024-10-18 5:16:59 --Total Energy all regions -39.72152455
+T00 ERR ... 2024-10-18 5:16:59 --Inter Region SCF Iteration 3 of 50
+T00 ERR ... 2024-10-18 5:16:59 Evaluating qmregion 0
+T00 ERR ... 2024-10-18 5:16:59 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-10-18 5:16:59 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-10-17 0:48:44 Using 2 threads
-T00 ERR ... 2024-10-17 0:48:44 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-10-18 5:16:59 Using 2 threads
+T00 ERR ... 2024-10-18 5:16:59 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 ... 2024-10-17 0:48:44 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-10-17 0:48:44 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-10-17 0:48:44 Total number of electrons: 10
-T00 ERR ... 2024-10-17 0:48:44 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-10-17 0:48:44 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-10-17 0:48:44 Convergence Options:
+T00 ERR ... 2024-10-18 5:16:59 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-10-18 5:16:59 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-10-18 5:16:59 Total number of electrons: 10
+T00 ERR ... 2024-10-18 5:16:59 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-10-18 5:16:59 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-10-18 5:16:59 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -4229,10 +4253,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:44 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-10-17 0:48:44 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-10-17 0:48:44 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-10-17 0:48:44 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-10-17 0:48:44 Setup Initial Guess using: atom
-T00 ERR ... 2024-10-17 0:48:44 Calculating atom density for C
+T00 ERR ... 2024-10-18 5:16:59 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-10-18 5:16:59 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-10-18 5:16:59 Using hybrid functional with alpha=0.25
 

 
 

@@ -4307,7 +4328,9 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:45 Calculating atom density for H
+T00 ERR ... 2024-10-18 5:16:59 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-10-18 5:16:59 Setup Initial Guess using: atom
+T00 ERR ... 2024-10-18 5:16:59 Calculating atom density for C
 

 
 

@@ -4316,10 +4339,19 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:45 STARTING SCF cycle
+T00 ERR ... 2024-10-18 5:17:0 Calculating atom density for H
+

+
+

+

+

+

+
+
+T00 ERR ... 2024-10-18 5:17:0 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:45 Iteration 1 of 100
+T00 ERR ... 2024-10-18 5:17:0 Iteration 1 of 100
 

 

 

@@ -4328,11 +4360,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.1461104361
-T00 ERR ... 2024-10-17 0:48:45 DIIs error 0.219657090107
-T00 ERR ... 2024-10-17 0:48:45 Delta Etot 0
+T00 ERR ... 2024-10-18 5:17:0 Total Energy -40.1461104361
+T00 ERR ... 2024-10-18 5:17:0 DIIs error 0.219657090107
+T00 ERR ... 2024-10-18 5:17:0 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:45 Iteration 2 of 100
+T00 ERR ... 2024-10-18 5:17:0 Iteration 2 of 100
 

 
 

@@ -4341,11 +4373,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.1820291538
-T00 ERR ... 2024-10-17 0:48:45 DIIs error 0.128764191557
-T00 ERR ... 2024-10-17 0:48:45 Delta Etot -0.0359187177227
+T00 ERR ... 2024-10-18 5:17:0 Total Energy -40.1820291538
+T00 ERR ... 2024-10-18 5:17:0 DIIs error 0.128764191557
+T00 ERR ... 2024-10-18 5:17:0 Delta Etot -0.0359187177227
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:45 Iteration 3 of 100
+T00 ERR ... 2024-10-18 5:17:0 Iteration 3 of 100
 

 
 

@@ -4354,11 +4386,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.1985034856
-T00 ERR ... 2024-10-17 0:48:45 DIIs error 0.0793380177009
-T00 ERR ... 2024-10-17 0:48:45 Delta Etot -0.016474331752
+T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.1985034856
+T00 ERR ... 2024-10-18 5:17:1 DIIs error 0.0793380177009
+T00 ERR ... 2024-10-18 5:17:1 Delta Etot -0.0164743317519
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:45 Iteration 4 of 100
+T00 ERR ... 2024-10-18 5:17:1 Iteration 4 of 100
 

 
 

@@ -4367,11 +4399,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.2291644176
-T00 ERR ... 2024-10-17 0:48:45 DIIs error 0.0296232169398
-T00 ERR ... 2024-10-17 0:48:45 Delta Etot -0.0306609320061
+T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.2291644176
+T00 ERR ... 2024-10-18 5:17:1 DIIs error 0.0296232169398
+T00 ERR ... 2024-10-18 5:17:1 Delta Etot -0.0306609320061
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:45 Iteration 5 of 100
+T00 ERR ... 2024-10-18 5:17:1 Iteration 5 of 100
 

 
 

@@ -4380,11 +4412,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.2290565164
-T00 ERR ... 2024-10-17 0:48:45 DIIs error 0.0312032228138
-T00 ERR ... 2024-10-17 0:48:45 Delta Etot 0.000107901128743
+T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.2290565164
+T00 ERR ... 2024-10-18 5:17:1 DIIs error 0.0312032228138
+T00 ERR ... 2024-10-18 5:17:1 Delta Etot 0.000107901128757
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:45 Iteration 6 of 100
+T00 ERR ... 2024-10-18 5:17:1 Iteration 6 of 100
 

 
 

@@ -4393,11 +4425,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.2314078768
-T00 ERR ... 2024-10-17 0:48:45 DIIs error 0.000319032567229
-T00 ERR ... 2024-10-17 0:48:45 Delta Etot -0.00235136040767
+T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.2314078768
+T00 ERR ... 2024-10-18 5:17:1 DIIs error 0.000319032567217
+T00 ERR ... 2024-10-18 5:17:1 Delta Etot -0.00235136040772
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:45 Iteration 7 of 100
+T00 ERR ... 2024-10-18 5:17:1 Iteration 7 of 100
 

 
 

@@ -4406,11 +4438,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.2314081318
-T00 ERR ... 2024-10-17 0:48:45 DIIs error 2.06134471772e-05
-T00 ERR ... 2024-10-17 0:48:45 Delta Etot -2.54969236835e-07
+T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.2314081318
+T00 ERR ... 2024-10-18 5:17:1 DIIs error 2.06134471893e-05
+T00 ERR ... 2024-10-18 5:17:1 Delta Etot -2.54969236835e-07
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:45 Iteration 8 of 100
+T00 ERR ... 2024-10-18 5:17:1 Iteration 8 of 100
 

 
 

@@ -4419,11 +4451,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.2314081321
-T00 ERR ... 2024-10-17 0:48:45 DIIs error 1.08375740216e-05
-T00 ERR ... 2024-10-17 0:48:45 Delta Etot -2.4862600867e-10
+T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.2314081321
+T00 ERR ... 2024-10-18 5:17:1 DIIs error 1.08375740304e-05
+T00 ERR ... 2024-10-18 5:17:1 Delta Etot -2.48590481533e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:45 Iteration 9 of 100
+T00 ERR ... 2024-10-18 5:17:1 Iteration 9 of 100
 

 
 

@@ -4432,11 +4464,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.2314081325
-T00 ERR ... 2024-10-17 0:48:45 DIIs error 3.25965787192e-06
-T00 ERR ... 2024-10-17 0:48:45 Delta Etot -3.98721056172e-10
+T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.2314081325
+T00 ERR ... 2024-10-18 5:17:1 DIIs error 3.25965789751e-06
+T00 ERR ... 2024-10-18 5:17:1 Delta Etot -3.98756583309e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:45 Iteration 10 of 100
+T00 ERR ... 2024-10-18 5:17:1 Iteration 10 of 100
 

 
 

@@ -4445,11 +4477,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.2314081325
-T00 ERR ... 2024-10-17 0:48:45 DIIs error 8.8868825373e-07
-T00 ERR ... 2024-10-17 0:48:45 Delta Etot -3.91153776036e-11
+T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.2314081325
+T00 ERR ... 2024-10-18 5:17:1 DIIs error 8.88688269636e-07
+T00 ERR ... 2024-10-18 5:17:1 Delta Etot -3.91082721762e-11
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:45 Iteration 11 of 100
+T00 ERR ... 2024-10-18 5:17:1 Iteration 11 of 100
 

 
 

@@ -4458,13 +4490,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:46 Total Energy -40.2314081325
-T00 ERR ... 2024-10-17 0:48:46 DIIs error 1.37595469064e-09
-T00 ERR ... 2024-10-17 0:48:46 Delta Etot -2.83506551568e-12
-T00 ERR ... 2024-10-17 0:48:46 Total Energy has converged to -2.83506552e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37595469e-09
-T00 ERR ... 2024-10-17 0:48:46 Final Single Point Energy -40.2314081325 Ha
-T00 ERR ... 2024-10-17 0:48:46 Final Local Exc contribution -5.18429843973 Ha
-T00 ERR ... 2024-10-17 0:48:46 Final Non Local Ex contribution -1.63926687355 Ha
+T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.2314081325
+T00 ERR ... 2024-10-18 5:17:1 DIIs error 1.37597294195e-09
+T00 ERR ... 2024-10-18 5:17:1 Delta Etot -2.84217094304e-12
+T00 ERR ... 2024-10-18 5:17:1 Total Energy has converged to -2.84217094e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37597294e-09
+T00 ERR ... 2024-10-18 5:17:1 Final Single Point Energy -40.2314081325 Ha
+T00 ERR ... 2024-10-18 5:17:1 Final Local Exc contribution -5.18429843973 Ha
+T00 ERR ... 2024-10-18 5:17:1 Final Non Local Ex contribution -1.63926687355 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479923570
@@ -4484,17 +4516,25 @@ 
QMMM calculations
+

+

+

+
+
+T00 ERR ... 2024-10-18 5:17:1 RPA level range [0:16]
+T00 ERR ... 2024-10-18 5:17:1 GW  level range [0:16]
+T00 ERR ... 2024-10-18 5:17:1 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2024-10-17 0:48:46 BSE Hamiltonian has size 120x120
+T00 ERR ... 2024-10-18 5:17:1 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
@@ -4509,30 +4549,22 @@ 
QMMM calculations
-

-

-

-
-
-T00 ERR ... 2024-10-17 0:48:46 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2024-10-17 0:48:46 Filled DFT Basis of size 17
-T00 ERR ... 2024-10-17 0:48:46 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2024-10-17 0:48:46 Filled Auxbasis of size 104
-T00 ERR ... 2024-10-17 0:48:46 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-10-17 0:48:46 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-10-17 0:48:46 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-10-18 5:17:1 DFT data was created by xtp
+T00 ERR ... 2024-10-18 5:17:1 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2024-10-18 5:17:1 Filled DFT Basis of size 17
+T00 ERR ... 2024-10-18 5:17:1 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2024-10-18 5:17:1 Filled Auxbasis of size 104
+T00 ERR ... 2024-10-18 5:17:1 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-10-18 5:17:1 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-10-18 5:17:1 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -4541,10 +4573,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:46 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-10-17 0:48:46 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-10-17 0:48:46 Calculated Hartree exchange contribution
-T00 ERR ... 2024-10-17 0:48:46 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-10-18 5:17:1 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-10-18 5:17:1 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-10-18 5:17:1 Calculated Hartree exchange contribution
+T00 ERR ... 2024-10-18 5:17:1 Scissor shifting DFT energies by: 0 Hrt
 

 

 

@@ -4572,8 +4604,8 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:46 Evaluating interaction between polarregion 1 and staticregion 2
-

-

-

-

-

-

-
-
-T00 ERR ... 2024-10-17 0:48:46 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-10-17 0:48:46 CG: #iterations: 5, estimated error: 3.94306387929e-05
+T00 ERR ... 2024-10-18 5:17:2 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-10-18 5:17:2 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-10-18 5:17:2 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 ... 2024-10-17 0:48:46 Evaluating staticregion 2
-T00 ERR ... 2024-10-17 0:48:46 Writing checkpoint to checkpoint_iter_3.hdf5
+T00 ERR ... 2024-10-18 5:17:2 Evaluating staticregion 2
+T00 ERR ... 2024-10-18 5:17:2 Writing checkpoint to checkpoint_iter_3.hdf5
 

 

 

@@ -4725,35 +4749,27 @@ 
QMMM calculations
 
 T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.0003293138318 RMS Dmat=0.01422268073 MaxDmat=0.07846303153
-T00 ERR ... 2024-10-17 0:48:46 Region:polarregion 1 is not converged deltaE=0.000159912238
-T00 ERR ... 2024-10-17 0:48:46 --Total Energy all regions -39.72103533
-T00 ERR ... 2024-10-17 0:48:46 --Inter Region SCF Iteration 4 of 50
-T00 ERR ... 2024-10-17 0:48:46 Evaluating qmregion 0
-T00 ERR ... 2024-10-17 0:48:46 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-10-17 0:48:46 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-10-18 5:17:2 Region:polarregion 1 is not converged deltaE=0.000159912238
+T00 ERR ... 2024-10-18 5:17:2 --Total Energy all regions -39.72103533
+T00 ERR ... 2024-10-18 5:17:2 --Inter Region SCF Iteration 4 of 50
+T00 ERR ... 2024-10-18 5:17:2 Evaluating qmregion 0
+T00 ERR ... 2024-10-18 5:17:2 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-10-18 5:17:2 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-10-17 0:48:46 Using 2 threads
-T00 ERR ... 2024-10-17 0:48:46 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-10-18 5:17:2 Using 2 threads
+T00 ERR ... 2024-10-18 5:17:2 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 ... 2024-10-17 0:48:46 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-10-17 0:48:46 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-10-17 0:48:46 Total number of electrons: 10
-T00 ERR ... 2024-10-17 0:48:46 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-10-17 0:48:46 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-10-17 0:48:46 Convergence Options:
+T00 ERR ... 2024-10-18 5:17:2 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-10-18 5:17:2 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-10-18 5:17:2 Total number of electrons: 10
+T00 ERR ... 2024-10-18 5:17:2 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-10-18 5:17:2 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-10-18 5:17:2 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -4763,10 +4779,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:46 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-10-17 0:48:46 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-10-17 0:48:46 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-10-18 5:17:2 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-10-18 5:17:2 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-10-18 5:17:2 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-10-18 5:17:2 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-10-18 5:17:2 Setup Initial Guess using: atom
+T00 ERR ... 2024-10-18 5:17:2 Calculating atom density for C
 

 

 

@@ -4838,9 +4857,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:46 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-10-17 0:48:46 Setup Initial Guess using: atom
-T00 ERR ... 2024-10-17 0:48:46 Calculating atom density for C
+T00 ERR ... 2024-10-18 5:17:3 Calculating atom density for H
 

 

 

@@ -4849,19 +4866,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:47 Calculating atom density for H
-

-
-

-

-

-

-
-
-T00 ERR ... 2024-10-17 0:48:47 STARTING SCF cycle
+T00 ERR ... 2024-10-18 5:17:3 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:47 Iteration 1 of 100
+T00 ERR ... 2024-10-18 5:17:3 Iteration 1 of 100
 

 

 

@@ -4870,11 +4878,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:47 Total Energy -40.1458598207
-T00 ERR ... 2024-10-17 0:48:47 DIIs error 0.219656742681
-T00 ERR ... 2024-10-17 0:48:47 Delta Etot 0
+T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.1458598207
+T00 ERR ... 2024-10-18 5:17:3 DIIs error 0.219656742681
+T00 ERR ... 2024-10-18 5:17:3 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:47 Iteration 2 of 100
+T00 ERR ... 2024-10-18 5:17:3 Iteration 2 of 100
 

 
 

@@ -4883,11 +4891,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:47 Total Energy -40.18177831
-T00 ERR ... 2024-10-17 0:48:47 DIIs error 0.128764129509
-T00 ERR ... 2024-10-17 0:48:47 Delta Etot -0.0359184893321
+T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.18177831
+T00 ERR ... 2024-10-18 5:17:3 DIIs error 0.128764129509
+T00 ERR ... 2024-10-18 5:17:3 Delta Etot -0.0359184893321
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:47 Iteration 3 of 100
+T00 ERR ... 2024-10-18 5:17:3 Iteration 3 of 100
 

 
 

@@ -4896,11 +4904,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:47 Total Energy -40.1982525566
-T00 ERR ... 2024-10-17 0:48:47 DIIs error 0.0793380371981
-T00 ERR ... 2024-10-17 0:48:47 Delta Etot -0.0164742465678
+T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.1982525566
+T00 ERR ... 2024-10-18 5:17:3 DIIs error 0.0793380371981
+T00 ERR ... 2024-10-18 5:17:3 Delta Etot -0.0164742465678
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:47 Iteration 4 of 100
+T00 ERR ... 2024-10-18 5:17:3 Iteration 4 of 100
 

 
 

@@ -4909,11 +4917,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:47 Total Energy -40.2289133259
-T00 ERR ... 2024-10-17 0:48:47 DIIs error 0.0296216588801
-T00 ERR ... 2024-10-17 0:48:47 Delta Etot -0.0306607692472
+T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.2289133259
+T00 ERR ... 2024-10-18 5:17:3 DIIs error 0.0296216588801
+T00 ERR ... 2024-10-18 5:17:3 Delta Etot -0.0306607692472
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:47 Iteration 5 of 100
+T00 ERR ... 2024-10-18 5:17:3 Iteration 5 of 100
 

 
 

@@ -4922,11 +4930,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:47 Total Energy -40.2288054327
-T00 ERR ... 2024-10-17 0:48:47 DIIs error 0.0312016728405
-T00 ERR ... 2024-10-17 0:48:47 Delta Etot 0.000107893193842
+T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.2288054327
+T00 ERR ... 2024-10-18 5:17:3 DIIs error 0.0312016728405
+T00 ERR ... 2024-10-18 5:17:3 Delta Etot 0.000107893193842
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:47 Iteration 6 of 100
+T00 ERR ... 2024-10-18 5:17:3 Iteration 6 of 100
 

 
 

@@ -4935,11 +4943,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:48 Total Energy -40.2311567742
-T00 ERR ... 2024-10-17 0:48:48 DIIs error 0.000318998771135
-T00 ERR ... 2024-10-17 0:48:48 Delta Etot -0.00235134156112
+T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.2311567742
+T00 ERR ... 2024-10-18 5:17:3 DIIs error 0.000318998771132
+T00 ERR ... 2024-10-18 5:17:3 Delta Etot -0.00235134156115
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:48 Iteration 7 of 100
+T00 ERR ... 2024-10-18 5:17:3 Iteration 7 of 100
 

 
 

@@ -4948,11 +4956,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:48 Total Energy -40.2311570292
-T00 ERR ... 2024-10-17 0:48:48 DIIs error 2.05176369871e-05
-T00 ERR ... 2024-10-17 0:48:48 Delta Etot -2.54942086997e-07
+T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.2311570292
+T00 ERR ... 2024-10-18 5:17:3 DIIs error 2.05176369479e-05
+T00 ERR ... 2024-10-18 5:17:3 Delta Etot -2.54942115419e-07
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:48 Iteration 8 of 100
+T00 ERR ... 2024-10-18 5:17:3 Iteration 8 of 100
 

 
 

@@ -4961,11 +4969,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:48 Total Energy -40.2311570294
-T00 ERR ... 2024-10-17 0:48:48 DIIs error 1.08288602686e-05
-T00 ERR ... 2024-10-17 0:48:48 Delta Etot -2.45719888881e-10
+T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.2311570294
+T00 ERR ... 2024-10-18 5:17:3 DIIs error 1.08288602081e-05
+T00 ERR ... 2024-10-18 5:17:3 Delta Etot -2.45712783453e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:48 Iteration 9 of 100
+T00 ERR ... 2024-10-18 5:17:3 Iteration 9 of 100
 

 
 

@@ -4974,11 +4982,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:48 Total Energy -40.2311570298
-T00 ERR ... 2024-10-17 0:48:48 DIIs error 3.38123576717e-06
-T00 ERR ... 2024-10-17 0:48:48 Delta Etot -3.93676202748e-10
+T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.2311570298
+T00 ERR ... 2024-10-18 5:17:3 DIIs error 3.38123568623e-06
+T00 ERR ... 2024-10-18 5:17:3 Delta Etot -3.93612253902e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:48 Iteration 10 of 100
+T00 ERR ... 2024-10-18 5:17:3 Iteration 10 of 100
 

 
 

@@ -4987,11 +4995,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:48 Total Energy -40.2311570298
-T00 ERR ... 2024-10-17 0:48:48 DIIs error 9.0155882002e-07
-T00 ERR ... 2024-10-17 0:48:48 Delta Etot -4.23057144872e-11
+T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.2311570298
+T00 ERR ... 2024-10-18 5:17:3 DIIs error 9.01558775509e-07
+T00 ERR ... 2024-10-18 5:17:3 Delta Etot -4.23128199145e-11
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:48 Iteration 11 of 100
+T00 ERR ... 2024-10-18 5:17:3 Iteration 11 of 100
 

 
 

@@ -5000,13 +5008,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:48 Total Energy -40.2311570298
-T00 ERR ... 2024-10-17 0:48:48 DIIs error 1.37150355102e-09
-T00 ERR ... 2024-10-17 0:48:48 Delta Etot -2.8492763704e-12
-T00 ERR ... 2024-10-17 0:48:48 Total Energy has converged to -2.84927637e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37150355e-09
-T00 ERR ... 2024-10-17 0:48:48 Final Single Point Energy -40.2311570298 Ha
-T00 ERR ... 2024-10-17 0:48:48 Final Local Exc contribution -5.1842972773 Ha
-T00 ERR ... 2024-10-17 0:48:48 Final Non Local Ex contribution -1.63926650414 Ha
+T00 ERR ... 2024-10-18 5:17:4 Total Energy -40.2311570298
+T00 ERR ... 2024-10-18 5:17:4 DIIs error 1.37148094737e-09
+T00 ERR ... 2024-10-18 5:17:4 Delta Etot -2.89190893454e-12
+T00 ERR ... 2024-10-18 5:17:4 Total Energy has converged to -2.89190893e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37148095e-09
+T00 ERR ... 2024-10-18 5:17:4 Final Single Point Energy -40.2311570298 Ha
+T00 ERR ... 2024-10-18 5:17:4 Final Local Exc contribution -5.1842972773 Ha
+T00 ERR ... 2024-10-18 5:17:4 Final Non Local Ex contribution -1.63926650414 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479683078
@@ -5026,17 +5034,17 @@ 
QMMM calculations
+

+

+

+
+
+T00 ERR ... 2024-10-18 5:17:4 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2024-10-18 5:17:4 Filled DFT Basis of size 17
+T00 ERR ... 2024-10-18 5:17:4 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2024-10-18 5:17:4 Filled Auxbasis of size 104
+T00 ERR ... 2024-10-18 5:17:4 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-10-18 5:17:4 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-10-18 5:17:4 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -5071,10 +5091,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:48 Filled Auxbasis of size 104
-T00 ERR ... 2024-10-17 0:48:48 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-10-17 0:48:48 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-10-17 0:48:48 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-10-18 5:17:4 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-10-18 5:17:4 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-10-18 5:17:4 Calculated Hartree exchange contribution
+T00 ERR ... 2024-10-18 5:17:4 Scissor shifting DFT energies by: 0 Hrt
 

 

 

@@ -5083,10 +5103,6 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:48 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-10-17 0:48:48 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-10-17 0:48:48 Calculated Hartree exchange contribution
-T00 ERR ... 2024-10-17 0:48:48 Scissor shifting DFT energies by: 0 Hrt
 T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
 T00 ERR ...    DeltaHLGap = +0.215499 Hartree
 T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
@@ -5106,8 +5122,8 @@ 
QMMM calculations
-

-

-

-
-
-T00 ERR ... 2024-10-17 0:48:48 Setup Full singlet hamiltonian
-T00 ERR ... 2024-10-17 0:48:48 Davidson Solver using 2 threads.
-T00 ERR ... 2024-10-17 0:48:48 Tolerance : 0.0001
-T00 ERR ... 2024-10-17 0:48:48 DPR Correction
-T00 ERR ... 2024-10-17 0:48:48 Matrix size : 120x120
-T00 ERR ... 2024-10-17 0:48:48 iter     Search Space    Norm
-T00 ERR ... 2024-10-17 0:48:48    0           20         1.28e-01         0.00% converged
-T00 ERR ... 2024-10-17 0:48:48    1           35         1.29e-02         0.00% converged
-T00 ERR ... 2024-10-17 0:48:48    2           50         9.32e-04        40.00% converged
-T00 ERR ... 2024-10-17 0:48:48    3           61         3.36e-05        100.00% converged
-T00 ERR ... 2024-10-17 0:48:48 Davidson converged after 3 iterations.
-T00 ERR ... 2024-10-17 0:48:48-----------------------------------
-T00 ERR ... 2024-10-17 0:48:48- Davidson ran for 0.012040187secs.
-T00 ERR ... 2024-10-17 0:48:48-----------------------------------
-T00 ERR ... 2024-10-17 0:48:48 Solved BSE for singlets
+T00 ERR ... 2024-10-18 5:17:4 Setup Full singlet hamiltonian
+T00 ERR ... 2024-10-18 5:17:4 Davidson Solver using 2 threads.
+T00 ERR ... 2024-10-18 5:17:4 Tolerance : 0.0001
+T00 ERR ... 2024-10-18 5:17:4 DPR Correction
+T00 ERR ... 2024-10-18 5:17:4 Matrix size : 120x120
+T00 ERR ... 2024-10-18 5:17:4 iter      Search Space    Norm
+T00 ERR ... 2024-10-18 5:17:4    0           20          1.28e-01         0.00% converged
+T00 ERR ... 2024-10-18 5:17:4    1           35          1.29e-02         0.00% converged
+T00 ERR ... 2024-10-18 5:17:4    2           50          9.32e-04        40.00% converged
+T00 ERR ... 2024-10-18 5:17:4    3           61          3.36e-05        100.00% converged
+T00 ERR ... 2024-10-18 5:17:4 Davidson converged after 3 iterations.
+T00 ERR ... 2024-10-18 5:17:4-----------------------------------
+T00 ERR ... 2024-10-18 5:17:4- Davidson ran for 0.008041813secs.
+T00 ERR ... 2024-10-18 5:17:4-----------------------------------
+T00 ERR ... 2024-10-18 5:17:4 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.841018751955 eV  lamdba = +89.59 nm <FT> = +21.2211 <K_x> = +0.9816 <K_d> = -8.3617
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5271 dy = +0.4204 dz = -0.3380 |d|^2 = +0.5689 f = +0.1929
@@ -5198,7 +5206,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:48 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-10-17 0:48:48 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-10-18 5:17:4 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-10-18 5:17:4 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-10-18 5:17:4 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 ... 2024-10-18 5:17:4 Evaluating staticregion 2
+T00 ERR ... 2024-10-18 5:17:4 Writing checkpoint to checkpoint_iter_4.hdf5
 

 

 

@@ -5252,12 +5266,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:49 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 ... 2024-10-17 0:48:49 Evaluating staticregion 2
-T00 ERR ... 2024-10-17 0:48:49 Writing checkpoint to checkpoint_iter_4.hdf5
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.0001281011348 RMS Dmat=0.006202998419 MaxDmat=0.03552164256
 

 

 

@@ -5266,36 +5275,27 @@ 
QMMM calculations
 
 
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.0001281011347 RMS Dmat=0.006202998419 MaxDmat=0.03552164256
-T00 ERR ... 2024-10-17 0:48:49 Region:polarregion 1 is not converged deltaE=6.721389319e-05
-T00 ERR ... 2024-10-17 0:48:49 --Total Energy all regions -39.72084001
-T00 ERR ... 2024-10-17 0:48:49 --Inter Region SCF Iteration 5 of 50
-T00 ERR ... 2024-10-17 0:48:49 Evaluating qmregion 0
-T00 ERR ... 2024-10-17 0:48:49 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-10-17 0:48:49 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-10-18 5:17:4 Region:polarregion 1 is not converged deltaE=6.721389319e-05
+T00 ERR ... 2024-10-18 5:17:4 --Total Energy all regions -39.72084001
+T00 ERR ... 2024-10-18 5:17:4 --Inter Region SCF Iteration 5 of 50
+T00 ERR ... 2024-10-18 5:17:4 Evaluating qmregion 0
+T00 ERR ... 2024-10-18 5:17:4 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-10-18 5:17:4 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-10-17 0:48:49 Using 2 threads
-T00 ERR ... 2024-10-17 0:48:49 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-10-18 5:17:4 Using 2 threads
+T00 ERR ... 2024-10-18 5:17:4 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 ... 2024-10-17 0:48:49 Loaded DFT Basis Set 3-21G with 17 functions
-

-

-

-

-

-

-
-
-T00 ERR ... 2024-10-17 0:48:49 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-10-17 0:48:49 Total number of electrons: 10
-T00 ERR ... 2024-10-17 0:48:49 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-10-17 0:48:49 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-10-17 0:48:49 Convergence Options:
+T00 ERR ... 2024-10-18 5:17:4 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-10-18 5:17:4 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-10-18 5:17:4 Total number of electrons: 10
+T00 ERR ... 2024-10-18 5:17:4 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-10-18 5:17:4 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-10-18 5:17:4 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -5305,10 +5305,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:49 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-10-17 0:48:49 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-10-17 0:48:49 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-10-17 0:48:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-10-18 5:17:4 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-10-18 5:17:4 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-10-18 5:17:4 Using hybrid functional with alpha=0.25
 

 

 

@@ -5381,8 +5380,9 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:49 Setup Initial Guess using: atom
-T00 ERR ... 2024-10-17 0:48:49 Calculating atom density for C
+T00 ERR ... 2024-10-18 5:17:4 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-10-18 5:17:4 Setup Initial Guess using: atom
+T00 ERR ... 2024-10-18 5:17:4 Calculating atom density for C
 

 

 

@@ -5391,7 +5391,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:49 Calculating atom density for H
+T00 ERR ... 2024-10-18 5:17:5 Calculating atom density for H
 

 
 

@@ -5400,10 +5400,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:50 STARTING SCF cycle
+T00 ERR ... 2024-10-18 5:17:5 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:50 Iteration 1 of 100
+T00 ERR ... 2024-10-18 5:17:5 Iteration 1 of 100
 

 
 

@@ -5412,11 +5412,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.1457508062
-T00 ERR ... 2024-10-17 0:48:50 DIIs error 0.219656634866
-T00 ERR ... 2024-10-17 0:48:50 Delta Etot 0
+T00 ERR ... 2024-10-18 5:17:5 Total Energy -40.1457508062
+T00 ERR ... 2024-10-18 5:17:5 DIIs error 0.219656634866
+T00 ERR ... 2024-10-18 5:17:5 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:50 Iteration 2 of 100
+T00 ERR ... 2024-10-18 5:17:5 Iteration 2 of 100
 

 
 

@@ -5425,11 +5425,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.1816692356
-T00 ERR ... 2024-10-17 0:48:50 DIIs error 0.128764122054
-T00 ERR ... 2024-10-17 0:48:50 Delta Etot -0.0359184293979
+T00 ERR ... 2024-10-18 5:17:5 Total Energy -40.1816692356
+T00 ERR ... 2024-10-18 5:17:5 DIIs error 0.128764122054
+T00 ERR ... 2024-10-18 5:17:5 Delta Etot -0.0359184293979
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:50 Iteration 3 of 100
+T00 ERR ... 2024-10-18 5:17:5 Iteration 3 of 100
 

 
 

@@ -5438,11 +5438,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.1981434648
-T00 ERR ... 2024-10-17 0:48:50 DIIs error 0.0793380500478
-T00 ERR ... 2024-10-17 0:48:50 Delta Etot -0.016474229221
+T00 ERR ... 2024-10-18 5:17:5 Total Energy -40.1981434648
+T00 ERR ... 2024-10-18 5:17:5 DIIs error 0.0793380500478
+T00 ERR ... 2024-10-18 5:17:5 Delta Etot -0.016474229221
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:50 Iteration 4 of 100
+T00 ERR ... 2024-10-18 5:17:5 Iteration 4 of 100
 

 
 

@@ -5451,11 +5451,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.2288041953
-T00 ERR ... 2024-10-17 0:48:50 DIIs error 0.0296202360613
-T00 ERR ... 2024-10-17 0:48:50 Delta Etot -0.0306607304652
+T00 ERR ... 2024-10-18 5:17:5 Total Energy -40.2288041953
+T00 ERR ... 2024-10-18 5:17:5 DIIs error 0.0296202360613
+T00 ERR ... 2024-10-18 5:17:5 Delta Etot -0.0306607304651
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:50 Iteration 5 of 100
+T00 ERR ... 2024-10-18 5:17:5 Iteration 5 of 100
 

 
 

@@ -5464,11 +5464,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.2286963076
-T00 ERR ... 2024-10-17 0:48:50 DIIs error 0.0312002643586
-T00 ERR ... 2024-10-17 0:48:50 Delta Etot 0.00010788767608
+T00 ERR ... 2024-10-18 5:17:6 Total Energy -40.2286963076
+T00 ERR ... 2024-10-18 5:17:6 DIIs error 0.0312002643586
+T00 ERR ... 2024-10-18 5:17:6 Delta Etot 0.000107887676009
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:50 Iteration 6 of 100
+T00 ERR ... 2024-10-18 5:17:6 Iteration 6 of 100
 

 
 

@@ -5477,11 +5477,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.2310476427
-T00 ERR ... 2024-10-17 0:48:50 DIIs error 0.000318973655837
-T00 ERR ... 2024-10-17 0:48:50 Delta Etot -0.00235133507847
+T00 ERR ... 2024-10-18 5:17:6 Total Energy -40.2310476427
+T00 ERR ... 2024-10-18 5:17:6 DIIs error 0.000318973655867
+T00 ERR ... 2024-10-18 5:17:6 Delta Etot -0.00235133507844
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:50 Iteration 7 of 100
+T00 ERR ... 2024-10-18 5:17:6 Iteration 7 of 100
 

 
 

@@ -5490,11 +5490,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.2310478976
-T00 ERR ... 2024-10-17 0:48:50 DIIs error 2.04716167516e-05
-T00 ERR ... 2024-10-17 0:48:50 Delta Etot -2.54919811482e-07
+T00 ERR ... 2024-10-18 5:17:6 Total Energy -40.2310478976
+T00 ERR ... 2024-10-18 5:17:6 DIIs error 2.04716167327e-05
+T00 ERR ... 2024-10-18 5:17:6 Delta Etot -2.54919832798e-07
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:50 Iteration 8 of 100
+T00 ERR ... 2024-10-18 5:17:6 Iteration 8 of 100
 

 
 

@@ -5503,11 +5503,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.2310478978
-T00 ERR ... 2024-10-17 0:48:50 DIIs error 1.08244856266e-05
-T00 ERR ... 2024-10-17 0:48:50 Delta Etot -2.44284592554e-10
+T00 ERR ... 2024-10-18 5:17:6 Total Energy -40.2310478978
+T00 ERR ... 2024-10-18 5:17:6 DIIs error 1.08244856138e-05
+T00 ERR ... 2024-10-18 5:17:6 Delta Etot -2.44305908836e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:50 Iteration 9 of 100
+T00 ERR ... 2024-10-18 5:17:6 Iteration 9 of 100
 

 
 

@@ -5516,11 +5516,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.2310478982
-T00 ERR ... 2024-10-17 0:48:50 DIIs error 3.44413812414e-06
-T00 ERR ... 2024-10-17 0:48:50 Delta Etot -3.91068510908e-10
+T00 ERR ... 2024-10-18 5:17:6 Total Energy -40.2310478982
+T00 ERR ... 2024-10-18 5:17:6 DIIs error 3.44413809183e-06
+T00 ERR ... 2024-10-18 5:17:6 Delta Etot -3.91018772916e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:50 Iteration 10 of 100
+T00 ERR ... 2024-10-18 5:17:6 Iteration 10 of 100
 

 
 

@@ -5529,11 +5529,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.2310478983
-T00 ERR ... 2024-10-17 0:48:50 DIIs error 9.0604447423e-07
-T00 ERR ... 2024-10-17 0:48:50 Delta Etot -4.38689085058e-11
+T00 ERR ... 2024-10-18 5:17:6 Total Energy -40.2310478983
+T00 ERR ... 2024-10-18 5:17:6 DIIs error 9.06044454729e-07
+T00 ERR ... 2024-10-18 5:17:6 Delta Etot -4.38618030785e-11
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:50 Iteration 11 of 100
+T00 ERR ... 2024-10-18 5:17:6 Iteration 11 of 100
 

 
 

@@ -5542,13 +5542,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.2310478983
-T00 ERR ... 2024-10-17 0:48:50 DIIs error 1.36761814033e-09
-T00 ERR ... 2024-10-17 0:48:50 Delta Etot -3.04112290905e-12
-T00 ERR ... 2024-10-17 0:48:50 Total Energy has converged to -3.04112291e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36761814e-09
-T00 ERR ... 2024-10-17 0:48:50 Final Single Point Energy -40.2310478983 Ha
-T00 ERR ... 2024-10-17 0:48:50 Final Local Exc contribution -5.18429688777 Ha
-T00 ERR ... 2024-10-17 0:48:50 Final Non Local Ex contribution -1.6392663765 Ha
+T00 ERR ... 2024-10-18 5:17:6 Total Energy -40.2310478983
+T00 ERR ... 2024-10-18 5:17:6 DIIs error 1.36762840639e-09
+T00 ERR ... 2024-10-18 5:17:6 Delta Etot -3.0340174817e-12
+T00 ERR ... 2024-10-18 5:17:6 Total Energy has converged to -3.03401748e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36762841e-09
+T00 ERR ... 2024-10-18 5:17:6 Final Single Point Energy -40.2310478983 Ha
+T00 ERR ... 2024-10-18 5:17:6 Final Local Exc contribution -5.18429688777 Ha
+T00 ERR ... 2024-10-18 5:17:6 Final Non Local Ex contribution -1.6392663765 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479575567
@@ -5568,17 +5568,17 @@ 
QMMM calculations
@@ -5613,10 +5613,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:50 Filled Auxbasis of size 104
-T00 ERR ... 2024-10-17 0:48:50 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-10-17 0:48:50 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-10-17 0:48:50 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-10-18 5:17:6 Filled Auxbasis of size 104
+T00 ERR ... 2024-10-18 5:17:6 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-10-18 5:17:6 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-10-18 5:17:6 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -5625,10 +5625,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:51 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-10-17 0:48:51 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-10-17 0:48:51 Calculated Hartree exchange contribution
-T00 ERR ... 2024-10-17 0:48:51 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-10-18 5:17:6 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-10-18 5:17:6 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-10-18 5:17:6 Calculated Hartree exchange contribution
+T00 ERR ... 2024-10-18 5:17:6 Scissor shifting DFT energies by: 0 Hrt
 T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ======
 T00 ERR ...    DeltaHLGap = +0.215507 Hartree
 T00 ERR ...   Level =    0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
@@ -5648,8 +5648,8 @@ 
QMMM calculations
+

+

+

+
+
+T00 ERR ... 2024-10-18 5:17:6    3           62          2.82e-05        100.00% converged
+T00 ERR ... 2024-10-18 5:17:6 Davidson converged after 3 iterations.
+T00 ERR ... 2024-10-18 5:17:6-----------------------------------
+T00 ERR ... 2024-10-18 5:17:6- Davidson ran for 0.007651529secs.
+T00 ERR ... 2024-10-18 5:17:6-----------------------------------
+T00 ERR ... 2024-10-18 5:17:6 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
 T00 ERR ...   T =    1 Omega = +11.593064717768 eV  lamdba = +106.96 nm <FT> = +22.7976 <K_d> = -11.2046
 T00 ERR ...
 T00 ERR ...   T =    2 Omega = +11.767679643091 eV  lamdba = +105.37 nm <FT> = +22.9495 <K_d> = -11.1819
 T00 ERR ...
-T00 ERR ...   T =    3 Omega = +11.824595608932 eV  lamdba = +104.87 nm <FT> = +22.4687 <K_d> = -10.6441
+T00 ERR ...   T =    3 Omega = +11.824595608931 eV  lamdba = +104.87 nm <FT> = +22.4687 <K_d> = -10.6441
 T00 ERR ...
 T00 ERR ...   T =    4 Omega = +11.875650160853 eV  lamdba = +104.42 nm <FT> = +22.4582 <K_d> = -10.5826
 T00 ERR ...
-T00 ERR ...   T =    5 Omega = +13.658721174985 eV  lamdba = +90.78 nm <FT> = +22.2481 <K_d> = -8.5894
+T00 ERR ...   T =    5 Omega = +13.658721174986 eV  lamdba = +90.78 nm <FT> = +22.2481 <K_d> = -8.5894
 T00 ERR ...
 T00 ERR ...   T =    6 Omega = +13.753158477043 eV  lamdba = +90.16 nm <FT> = +22.2968 <K_d> = -8.5437
 T00 ERR ...
@@ -5708,29 +5716,21 @@ 
QMMM calculations
-

-

-

-
-
-T00 ERR ... 2024-10-17 0:48:51    3           61         3.37e-05        100.00% converged
-T00 ERR ... 2024-10-17 0:48:51 Davidson converged after 3 iterations.
-T00 ERR ... 2024-10-17 0:48:51-----------------------------------
-T00 ERR ... 2024-10-17 0:48:51- Davidson ran for 0.009850279secs.
-T00 ERR ... 2024-10-17 0:48:51-----------------------------------
-T00 ERR ... 2024-10-17 0:48:51 Solved BSE for singlets
+T00 ERR ... 2024-10-18 5:17:6 Setup Full singlet hamiltonian
+T00 ERR ... 2024-10-18 5:17:6 Davidson Solver using 2 threads.
+T00 ERR ... 2024-10-18 5:17:6 Tolerance : 0.0001
+T00 ERR ... 2024-10-18 5:17:6 DPR Correction
+T00 ERR ... 2024-10-18 5:17:6 Matrix size : 120x120
+T00 ERR ... 2024-10-18 5:17:6 iter      Search Space    Norm
+T00 ERR ... 2024-10-18 5:17:6    0           20          1.28e-01         0.00% converged
+T00 ERR ... 2024-10-18 5:17:6    1           35          1.29e-02         0.00% converged
+T00 ERR ... 2024-10-18 5:17:6    2           50          9.32e-04        40.00% converged
+T00 ERR ... 2024-10-18 5:17:6    3           61          3.37e-05        100.00% converged
+T00 ERR ... 2024-10-18 5:17:6 Davidson converged after 3 iterations.
+T00 ERR ... 2024-10-18 5:17:6-----------------------------------
+T00 ERR ... 2024-10-18 5:17:6- Davidson ran for 0.009894557secs.
+T00 ERR ... 2024-10-18 5:17:6-----------------------------------
+T00 ERR ... 2024-10-18 5:17:6 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.839645778677 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9794 <K_d> = -8.3606
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5288 dy = +0.4144 dz = -0.3387 |d|^2 = +0.5660 f = +0.1919
@@ -5749,32 +5749,32 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:51 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-10-17 0:48:51 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-10-18 5:17:6 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-10-18 5:17:6 Starting Solving for classical polarization with 1380 degrees of freedom.
 

 

 

@@ -5794,12 +5794,12 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:51 CG: #iterations: 4, estimated error: 2.79197056181e-05
+T00 ERR ... 2024-10-18 5:17:7 CG: #iterations: 4, estimated error: 2.79197056175e-05
 T00 ERR ...   Total static energy [hrt]= 0.0009102654542
 T00 ERR ...   Total polar energy [hrt]= 0.0007888332959
 T00 ERR ...  Total energy [hrt]= 0.00169909875
-T00 ERR ... 2024-10-17 0:48:51 Evaluating staticregion 2
-T00 ERR ... 2024-10-17 0:48:51 Writing checkpoint to checkpoint_iter_5.hdf5
+T00 ERR ... 2024-10-18 5:17:7 Evaluating staticregion 2
+T00 ERR ... 2024-10-18 5:17:7 Writing checkpoint to checkpoint_iter_5.hdf5
 

 

 

@@ -5808,28 +5808,36 @@ 
QMMM calculations
 
 
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.86757539e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294
-T00 ERR ... 2024-10-17 0:48:51 Region:polarregion 1 is converged deltaE=3.014195544e-05
-T00 ERR ... 2024-10-17 0:48:51 --Total Energy all regions -39.72075119
-T00 ERR ... 2024-10-17 0:48:51 --Inter Region SCF Iteration 6 of 50
-T00 ERR ... 2024-10-17 0:48:51 Evaluating qmregion 0
-T00 ERR ... 2024-10-17 0:48:51 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-10-17 0:48:51 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 ... 2024-10-18 5:17:7 Region:polarregion 1 is converged deltaE=3.014195544e-05
+T00 ERR ... 2024-10-18 5:17:7 --Total Energy all regions -39.72075119
+T00 ERR ... 2024-10-18 5:17:7 --Inter Region SCF Iteration 6 of 50
+T00 ERR ... 2024-10-18 5:17:7 Evaluating qmregion 0
+T00 ERR ... 2024-10-18 5:17:7 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-10-18 5:17:7 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-10-17 0:48:51 Using 2 threads
-T00 ERR ... 2024-10-17 0:48:51 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-10-18 5:17:7 Using 2 threads
+T00 ERR ... 2024-10-18 5:17:7 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 ... 2024-10-17 0:48:51 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-10-17 0:48:51 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-10-17 0:48:51 Total number of electrons: 10
-T00 ERR ... 2024-10-17 0:48:51 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-10-17 0:48:51 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-10-17 0:48:51 Convergence Options:
+T00 ERR ... 2024-10-18 5:17:7 Loaded DFT Basis Set 3-21G with 17 functions
+

+

+

+

+

+

+
+
+T00 ERR ... 2024-10-18 5:17:7 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-10-18 5:17:7 Total number of electrons: 10
+T00 ERR ... 2024-10-18 5:17:7 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-10-18 5:17:7 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-10-18 5:17:7 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -5839,10 +5847,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:51 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-10-17 0:48:51 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-10-17 0:48:51 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-10-17 0:48:51 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-10-17 0:48:51 Setup Initial Guess using: atom
-T00 ERR ... 2024-10-17 0:48:51 Calculating atom density for C
+T00 ERR ... 2024-10-18 5:17:7 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-10-18 5:17:7 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-10-18 5:17:7 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-10-18 5:17:7 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -5917,7 +5923,8 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:52 Calculating atom density for H
+T00 ERR ... 2024-10-18 5:17:7 Setup Initial Guess using: atom
+T00 ERR ... 2024-10-18 5:17:7 Calculating atom density for C
 

 

 

@@ -5926,10 +5933,19 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:52 STARTING SCF cycle
+T00 ERR ... 2024-10-18 5:17:7 Calculating atom density for H
+

+

+

+

+

+

+
+
+T00 ERR ... 2024-10-18 5:17:8 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:52 Iteration 1 of 100
+T00 ERR ... 2024-10-18 5:17:8 Iteration 1 of 100
 

 

 

@@ -5938,11 +5954,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:52 Total Energy -40.1456999885
-T00 ERR ... 2024-10-17 0:48:52 DIIs error 0.219656595376
-T00 ERR ... 2024-10-17 0:48:52 Delta Etot 0
+T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.1456999885
+T00 ERR ... 2024-10-18 5:17:8 DIIs error 0.219656595376
+T00 ERR ... 2024-10-18 5:17:8 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:52 Iteration 2 of 100
+T00 ERR ... 2024-10-18 5:17:8 Iteration 2 of 100
 

 

 

@@ -5951,11 +5967,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:52 Total Energy -40.1816183995
-T00 ERR ... 2024-10-17 0:48:52 DIIs error 0.128764123013
-T00 ERR ... 2024-10-17 0:48:52 Delta Etot -0.0359184109961
+T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.1816183995
+T00 ERR ... 2024-10-18 5:17:8 DIIs error 0.128764123013
+T00 ERR ... 2024-10-18 5:17:8 Delta Etot -0.0359184109961
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:52 Iteration 3 of 100
+T00 ERR ... 2024-10-18 5:17:8 Iteration 3 of 100
 

 
 

@@ -5964,11 +5980,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:52 Total Energy -40.1980926253
-T00 ERR ... 2024-10-17 0:48:52 DIIs error 0.0793380568513
-T00 ERR ... 2024-10-17 0:48:52 Delta Etot -0.0164742257879
+T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.1980926253
+T00 ERR ... 2024-10-18 5:17:8 DIIs error 0.0793380568514
+T00 ERR ... 2024-10-18 5:17:8 Delta Etot -0.0164742257879
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:52 Iteration 4 of 100
+T00 ERR ... 2024-10-18 5:17:8 Iteration 4 of 100
 

 
 

@@ -5977,11 +5993,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:52 Total Energy -40.2287533453
-T00 ERR ... 2024-10-17 0:48:52 DIIs error 0.0296194045295
-T00 ERR ... 2024-10-17 0:48:52 Delta Etot -0.0306607200513
+T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.2287533453
+T00 ERR ... 2024-10-18 5:17:8 DIIs error 0.0296194045295
+T00 ERR ... 2024-10-18 5:17:8 Delta Etot -0.0306607200513
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:52 Iteration 5 of 100
+T00 ERR ... 2024-10-18 5:17:8 Iteration 5 of 100
 

 
 

@@ -5990,11 +6006,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:52 Total Energy -40.2286454607
-T00 ERR ... 2024-10-17 0:48:52 DIIs error 0.031199442009
-T00 ERR ... 2024-10-17 0:48:52 Delta Etot 0.000107884684638
+T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.2286454607
+T00 ERR ... 2024-10-18 5:17:8 DIIs error 0.031199442009
+T00 ERR ... 2024-10-18 5:17:8 Delta Etot 0.000107884684702
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:52 Iteration 6 of 100
+T00 ERR ... 2024-10-18 5:17:8 Iteration 6 of 100
 

 
 

@@ -6003,11 +6019,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:52 Total Energy -40.2309967932
-T00 ERR ... 2024-10-17 0:48:52 DIIs error 0.000318959743595
-T00 ERR ... 2024-10-17 0:48:52 Delta Etot -0.00235133250535
+T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.2309967932
+T00 ERR ... 2024-10-18 5:17:8 DIIs error 0.000318959743574
+T00 ERR ... 2024-10-18 5:17:8 Delta Etot -0.00235133250542
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:52 Iteration 7 of 100
+T00 ERR ... 2024-10-18 5:17:8 Iteration 7 of 100
 

 
 

@@ -6016,11 +6032,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:53 Total Energy -40.2309970481
-T00 ERR ... 2024-10-17 0:48:53 DIIs error 2.04495632935e-05
-T00 ERR ... 2024-10-17 0:48:53 Delta Etot -2.54907249087e-07
+T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.2309970481
+T00 ERR ... 2024-10-18 5:17:8 DIIs error 2.04495632848e-05
+T00 ERR ... 2024-10-18 5:17:8 Delta Etot -2.54907192243e-07
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:53 Iteration 8 of 100
+T00 ERR ... 2024-10-18 5:17:8 Iteration 8 of 100
 

 
 

@@ -6029,11 +6045,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:53 Total Energy -40.2309970483
-T00 ERR ... 2024-10-17 0:48:53 DIIs error 1.08223442544e-05
-T00 ERR ... 2024-10-17 0:48:53 Delta Etot -2.43453257553e-10
+T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.2309970483
+T00 ERR ... 2024-10-18 5:17:8 DIIs error 1.0822344255e-05
+T00 ERR ... 2024-10-18 5:17:8 Delta Etot -2.43495890118e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:53 Iteration 9 of 100
+T00 ERR ... 2024-10-18 5:17:8 Iteration 9 of 100
 

 
 

@@ -6042,11 +6058,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:53 Total Energy -40.2309970487
-T00 ERR ... 2024-10-17 0:48:53 DIIs error 3.47373811888e-06
-T00 ERR ... 2024-10-17 0:48:53 Delta Etot -3.90045329368e-10
+T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.2309970487
+T00 ERR ... 2024-10-18 5:17:8 DIIs error 3.47373812643e-06
+T00 ERR ... 2024-10-18 5:17:8 Delta Etot -3.9009506736e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:53 Iteration 10 of 100
+T00 ERR ... 2024-10-18 5:17:8 Iteration 10 of 100
 

 
 

@@ -6055,11 +6071,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:53 Total Energy -40.2309970487
-T00 ERR ... 2024-10-17 0:48:53 DIIs error 9.07910960955e-07
-T00 ERR ... 2024-10-17 0:48:53 Delta Etot -4.4707348934e-11
+T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.2309970487
+T00 ERR ... 2024-10-18 5:17:8 DIIs error 9.07910972111e-07
+T00 ERR ... 2024-10-18 5:17:8 Delta Etot -4.46647163699e-11
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:53 Iteration 11 of 100
+T00 ERR ... 2024-10-18 5:17:8 Iteration 11 of 100
 

 
 

@@ -6068,13 +6084,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:53 Total Energy -40.2309970488
-T00 ERR ... 2024-10-17 0:48:53 DIIs error 1.36522420473e-09
-T00 ERR ... 2024-10-17 0:48:53 Delta Etot -2.8990143619e-12
-T00 ERR ... 2024-10-17 0:48:53 Total Energy has converged to -2.89901436e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3652242e-09
-T00 ERR ... 2024-10-17 0:48:53 Final Single Point Energy -40.2309970488 Ha
-T00 ERR ... 2024-10-17 0:48:53 Final Local Exc contribution -5.18429673679 Ha
-T00 ERR ... 2024-10-17 0:48:53 Final Non Local Ex contribution -1.63926632589 Ha
+T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.2309970488
+T00 ERR ... 2024-10-18 5:17:8 DIIs error 1.36525993913e-09
+T00 ERR ... 2024-10-18 5:17:8 Delta Etot -2.8990143619e-12
+T00 ERR ... 2024-10-18 5:17:8 Total Energy has converged to -2.89901436e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36525994e-09
+T00 ERR ... 2024-10-18 5:17:8 Final Single Point Energy -40.2309970488 Ha
+T00 ERR ... 2024-10-18 5:17:8 Final Local Exc contribution -5.18429673679 Ha
+T00 ERR ... 2024-10-18 5:17:8 Final Non Local Ex contribution -1.63926632589 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479524769
@@ -6094,17 +6110,17 @@ 
QMMM calculations
@@ -6141,8 +6157,8 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:53 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-10-17 0:48:53 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-10-18 5:17:8 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-10-18 5:17:8 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -6151,10 +6167,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:53 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-10-17 0:48:53 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-10-17 0:48:53 Calculated Hartree exchange contribution
-T00 ERR ... 2024-10-17 0:48:53 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-10-18 5:17:9 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-10-18 5:17:9 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-10-18 5:17:9 Calculated Hartree exchange contribution
+T00 ERR ... 2024-10-18 5:17:9 Scissor shifting DFT energies by: 0 Hrt
 

 
 

@@ -6182,8 +6198,8 @@ 
QMMM calculations
-

-

-

-
-
-T00 ERR ... 2024-10-17 0:48:53    3           62         2.81e-05        100.00% converged
-T00 ERR ... 2024-10-17 0:48:53 Davidson converged after 3 iterations.
-T00 ERR ... 2024-10-17 0:48:53-----------------------------------
-T00 ERR ... 2024-10-17 0:48:53- Davidson ran for 0.008881206secs.
-T00 ERR ... 2024-10-17 0:48:53-----------------------------------
-T00 ERR ... 2024-10-17 0:48:53 Solved BSE for triplets
+T00 ERR ... 2024-10-18 5:17:9 Diagonalized QP Hamiltonian
+T00 ERR ... 2024-10-18 5:17:9 GW calculation took 0.13003675 seconds.
+T00 ERR ... 2024-10-18 5:17:9 Setup Full triplet hamiltonian
+T00 ERR ... 2024-10-18 5:17:9 Davidson Solver using 2 threads.
+T00 ERR ... 2024-10-18 5:17:9 Tolerance : 0.0001
+T00 ERR ... 2024-10-18 5:17:9 DPR Correction
+T00 ERR ... 2024-10-18 5:17:9 Matrix size : 120x120
+T00 ERR ... 2024-10-18 5:17:9 iter      Search Space    Norm
+T00 ERR ... 2024-10-18 5:17:9    0           20          1.28e-01         0.00% converged
+T00 ERR ... 2024-10-18 5:17:9    1           35          1.41e-02         0.00% converged
+T00 ERR ... 2024-10-18 5:17:9    2           50          8.61e-04        10.00% converged
+T00 ERR ... 2024-10-18 5:17:9    3           62          2.81e-05        100.00% converged
+T00 ERR ... 2024-10-18 5:17:9 Davidson converged after 3 iterations.
+T00 ERR ... 2024-10-18 5:17:9-----------------------------------
+T00 ERR ... 2024-10-18 5:17:9- Davidson ran for 0.00722651secs.
+T00 ERR ... 2024-10-18 5:17:9-----------------------------------
+T00 ERR ... 2024-10-18 5:17:9 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
-T00 ERR ...   T =    1 Omega = +11.591622701921 eV  lamdba = +106.97 nm <FT> = +22.7934 <K_d> = -11.2018
+T00 ERR ...   T =    1 Omega = +11.591622701922 eV  lamdba = +106.97 nm <FT> = +22.7934 <K_d> = -11.2018
 T00 ERR ...
-T00 ERR ...   T =    2 Omega = +11.768083701889 eV  lamdba = +105.37 nm <FT> = +22.9500 <K_d> = -11.1820
+T00 ERR ...   T =    2 Omega = +11.768083701890 eV  lamdba = +105.37 nm <FT> = +22.9500 <K_d> = -11.1820
 T00 ERR ...
 T00 ERR ...   T =    3 Omega = +11.825946546411 eV  lamdba = +104.85 nm <FT> = +22.4766 <K_d> = -10.6506
 T00 ERR ...
@@ -6250,21 +6258,21 @@ 
QMMM calculations
+

+

+

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

 

@@ -6318,8 +6334,9 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:53 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-10-17 0:48:53 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-10-18 5:17:9 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-10-18 5:17:9 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-10-18 5:17:9 CG: #iterations: 3, estimated error: 4.0946617121e-05
 

 

 

@@ -6328,12 +6345,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:53 CG: #iterations: 3, estimated error: 4.09466171231e-05
 T00 ERR ...   Total static energy [hrt]= 0.0009102654542
 T00 ERR ...   Total polar energy [hrt]= 0.0008027741751
 T00 ERR ...  Total energy [hrt]= 0.001713039629
-T00 ERR ... 2024-10-17 0:48:53 Evaluating staticregion 2
-T00 ERR ... 2024-10-17 0:48:53 Writing checkpoint to checkpoint_iter_6.hdf5
+T00 ERR ... 2024-10-18 5:17:9 Evaluating staticregion 2
+T00 ERR ... 2024-10-18 5:17:9 Writing checkpoint to checkpoint_iter_6.hdf5
 

 
 

@@ -6342,28 +6358,28 @@ 
QMMM calculations
 
 
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=2.792139748e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807227
-T00 ERR ... 2024-10-17 0:48:53 Region:polarregion 1 is converged deltaE=1.394087917e-05
-T00 ERR ... 2024-10-17 0:48:53 --Total Energy all regions -39.72070933
-T00 ERR ... 2024-10-17 0:48:53 --Inter Region SCF Iteration 7 of 50
-T00 ERR ... 2024-10-17 0:48:53 Evaluating qmregion 0
-T00 ERR ... 2024-10-17 0:48:53 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-10-17 0:48:53 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=2.792139743e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807227
+T00 ERR ... 2024-10-18 5:17:9 Region:polarregion 1 is converged deltaE=1.394087917e-05
+T00 ERR ... 2024-10-18 5:17:9 --Total Energy all regions -39.72070933
+T00 ERR ... 2024-10-18 5:17:9 --Inter Region SCF Iteration 7 of 50
+T00 ERR ... 2024-10-18 5:17:9 Evaluating qmregion 0
+T00 ERR ... 2024-10-18 5:17:9 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-10-18 5:17:9 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-10-17 0:48:53 Using 2 threads
-T00 ERR ... 2024-10-17 0:48:53 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-10-18 5:17:9 Using 2 threads
+T00 ERR ... 2024-10-18 5:17:9 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 ... 2024-10-17 0:48:53 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-10-17 0:48:53 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-10-17 0:48:53 Total number of electrons: 10
-T00 ERR ... 2024-10-17 0:48:53 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-10-17 0:48:53 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-10-17 0:48:53 Convergence Options:
+T00 ERR ... 2024-10-18 5:17:9 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-10-18 5:17:9 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-10-18 5:17:9 Total number of electrons: 10
+T00 ERR ... 2024-10-18 5:17:9 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-10-18 5:17:9 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-10-18 5:17:9 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -6373,18 +6389,10 @@ 
QMMM calculations
-

-

-

-
-
-T00 ERR ... 2024-10-17 0:48:53 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2024-10-17 0:48:53 Constructed independent particle hamiltonian
-T00 ERR ... 2024-10-17 0:48:53 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2024-10-17 0:48:53 1350 External sites
+T00 ERR ... 2024-10-18 5:17:9 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2024-10-18 5:17:9 Constructed independent particle hamiltonian
+T00 ERR ... 2024-10-18 5:17:9 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2024-10-18 5:17:9 1350 External sites
 T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
 T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0089 +0.0010 -0.0060
 T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0028 -0.0001
@@ -6445,20 +6453,12 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:54 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-10-17 0:48:54 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-10-17 0:48:54 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-10-17 0:48:54 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-

-

-

-

-

-

-
-
-T00 ERR ... 2024-10-17 0:48:54 Setup Initial Guess using: atom
-T00 ERR ... 2024-10-17 0:48:54 Calculating atom density for C
+T00 ERR ... 2024-10-18 5:17:9 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-10-18 5:17:9 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-10-18 5:17:9 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-10-18 5:17:9 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-10-18 5:17:9 Setup Initial Guess using: atom
+T00 ERR ... 2024-10-18 5:17:9 Calculating atom density for C
 

 

 

@@ -6467,7 +6467,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:54 Calculating atom density for H
+T00 ERR ... 2024-10-18 5:17:10 Calculating atom density for H
 

 

 

@@ -6476,10 +6476,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:54 STARTING SCF cycle
+T00 ERR ... 2024-10-18 5:17:10 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:54 Iteration 1 of 100
+T00 ERR ... 2024-10-18 5:17:10 Iteration 1 of 100
 

 

 

@@ -6488,11 +6488,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:54 Total Energy -40.1456786595
-T00 ERR ... 2024-10-17 0:48:54 DIIs error 0.219656579317
-T00 ERR ... 2024-10-17 0:48:54 Delta Etot 0
+T00 ERR ... 2024-10-18 5:17:10 Total Energy -40.1456786595
+T00 ERR ... 2024-10-18 5:17:10 DIIs error 0.219656579317
+T00 ERR ... 2024-10-18 5:17:10 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:54 Iteration 2 of 100
+T00 ERR ... 2024-10-18 5:17:10 Iteration 2 of 100
 

 
 

@@ -6501,11 +6501,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.1815970641
-T00 ERR ... 2024-10-17 0:48:55 DIIs error 0.128764124506
-T00 ERR ... 2024-10-17 0:48:55 Delta Etot -0.0359184046258
+T00 ERR ... 2024-10-18 5:17:10 Total Energy -40.1815970641
+T00 ERR ... 2024-10-18 5:17:10 DIIs error 0.128764124506
+T00 ERR ... 2024-10-18 5:17:10 Delta Etot -0.0359184046258
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:55 Iteration 3 of 100
+T00 ERR ... 2024-10-18 5:17:10 Iteration 3 of 100
 

 
 

@@ -6514,11 +6514,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.1980712894
-T00 ERR ... 2024-10-17 0:48:55 DIIs error 0.079338060238
-T00 ERR ... 2024-10-17 0:48:55 Delta Etot -0.0164742252933
+T00 ERR ... 2024-10-18 5:17:10 Total Energy -40.1980712894
+T00 ERR ... 2024-10-18 5:17:10 DIIs error 0.079338060238
+T00 ERR ... 2024-10-18 5:17:10 Delta Etot -0.0164742252933
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:55 Iteration 4 of 100
+T00 ERR ... 2024-10-18 5:17:10 Iteration 4 of 100
 

 
 

@@ -6527,11 +6527,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.2287320064
-T00 ERR ... 2024-10-17 0:48:55 DIIs error 0.0296189713791
-T00 ERR ... 2024-10-17 0:48:55 Delta Etot -0.0306607169967
+T00 ERR ... 2024-10-18 5:17:10 Total Energy -40.2287320064
+T00 ERR ... 2024-10-18 5:17:10 DIIs error 0.0296189713791
+T00 ERR ... 2024-10-18 5:17:10 Delta Etot -0.0306607169966
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:55 Iteration 5 of 100
+T00 ERR ... 2024-10-18 5:17:10 Iteration 5 of 100
 

 
 

@@ -6540,11 +6540,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.2286241232
-T00 ERR ... 2024-10-17 0:48:55 DIIs error 0.0311990138352
-T00 ERR ... 2024-10-17 0:48:55 Delta Etot 0.000107883174309
+T00 ERR ... 2024-10-18 5:17:10 Total Energy -40.2286241232
+T00 ERR ... 2024-10-18 5:17:10 DIIs error 0.0311990138352
+T00 ERR ... 2024-10-18 5:17:10 Delta Etot 0.00010788317428
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:55 Iteration 6 of 100
+T00 ERR ... 2024-10-18 5:17:10 Iteration 6 of 100
 

 
 

@@ -6553,11 +6553,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.2309754546
-T00 ERR ... 2024-10-17 0:48:55 DIIs error 0.000318952654895
-T00 ERR ... 2024-10-17 0:48:55 Delta Etot -0.00235133140109
+T00 ERR ... 2024-10-18 5:17:10 Total Energy -40.2309754546
+T00 ERR ... 2024-10-18 5:17:10 DIIs error 0.000318952654908
+T00 ERR ... 2024-10-18 5:17:10 Delta Etot -0.0023513314011
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:55 Iteration 7 of 100
+T00 ERR ... 2024-10-18 5:17:10 Iteration 7 of 100
 

 
 

@@ -6566,11 +6566,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.2309757095
-T00 ERR ... 2024-10-17 0:48:55 DIIs error 2.04390221198e-05
-T00 ERR ... 2024-10-17 0:48:55 Delta Etot -2.54900761831e-07
+T00 ERR ... 2024-10-18 5:17:10 Total Energy -40.2309757095
+T00 ERR ... 2024-10-18 5:17:10 DIIs error 2.04390221489e-05
+T00 ERR ... 2024-10-18 5:17:10 Delta Etot -2.54900776042e-07
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:55 Iteration 8 of 100
+T00 ERR ... 2024-10-18 5:17:10 Iteration 8 of 100
 

 
 

@@ -6579,11 +6579,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.2309757098
-T00 ERR ... 2024-10-17 0:48:55 DIIs error 1.08213101713e-05
-T00 ERR ... 2024-10-17 0:48:55 Delta Etot -2.4324720016e-10
+T00 ERR ... 2024-10-18 5:17:11 Total Energy -40.2309757098
+T00 ERR ... 2024-10-18 5:17:11 DIIs error 1.08213102099e-05
+T00 ERR ... 2024-10-18 5:17:11 Delta Etot -2.43296938152e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:55 Iteration 9 of 100
+T00 ERR ... 2024-10-18 5:17:11 Iteration 9 of 100
 

 
 

@@ -6592,11 +6592,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.2309757102
-T00 ERR ... 2024-10-17 0:48:55 DIIs error 3.48776077262e-06
-T00 ERR ... 2024-10-17 0:48:55 Delta Etot -3.89412946333e-10
+T00 ERR ... 2024-10-18 5:17:11 Total Energy -40.2309757102
+T00 ERR ... 2024-10-18 5:17:11 DIIs error 3.48776085446e-06
+T00 ERR ... 2024-10-18 5:17:11 Delta Etot -3.8934189206e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:55 Iteration 10 of 100
+T00 ERR ... 2024-10-18 5:17:11 Iteration 10 of 100
 

 
 

@@ -6605,11 +6605,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.2309757102
-T00 ERR ... 2024-10-17 0:48:55 DIIs error 9.08746731215e-07
-T00 ERR ... 2024-10-17 0:48:55 Delta Etot -4.49489334642e-11
+T00 ERR ... 2024-10-18 5:17:11 Total Energy -40.2309757102
+T00 ERR ... 2024-10-18 5:17:11 DIIs error 9.08746755759e-07
+T00 ERR ... 2024-10-18 5:17:11 Delta Etot -4.5005776883e-11
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:55 Iteration 11 of 100
+T00 ERR ... 2024-10-18 5:17:11 Iteration 11 of 100
 

 
 

@@ -6618,13 +6618,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.2309757102
-T00 ERR ... 2024-10-17 0:48:55 DIIs error 1.36399843286e-09
-T00 ERR ... 2024-10-17 0:48:55 Delta Etot -2.96296320812e-12
-T00 ERR ... 2024-10-17 0:48:55 Total Energy has converged to -2.96296321e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36399843e-09
-T00 ERR ... 2024-10-17 0:48:55 Final Single Point Energy -40.2309757102 Ha
-T00 ERR ... 2024-10-17 0:48:55 Final Local Exc contribution -5.18429667271 Ha
-T00 ERR ... 2024-10-17 0:48:55 Final Non Local Ex contribution -1.63926630408 Ha
+T00 ERR ... 2024-10-18 5:17:11 Total Energy -40.2309757102
+T00 ERR ... 2024-10-18 5:17:11 DIIs error 1.36399617377e-09
+T00 ERR ... 2024-10-18 5:17:11 Delta Etot -2.96296320812e-12
+T00 ERR ... 2024-10-18 5:17:11 Total Energy has converged to -2.96296321e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36399617e-09
+T00 ERR ... 2024-10-18 5:17:11 Final Single Point Energy -40.2309757102 Ha
+T00 ERR ... 2024-10-18 5:17:11 Final Local Exc contribution -5.18429667271 Ha
+T00 ERR ... 2024-10-18 5:17:11 Final Non Local Ex contribution -1.63926630408 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479503288
@@ -6644,17 +6644,17 @@ 
QMMM calculations
@@ -6692,19 +6693,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:55 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
-

-

-

-

-

-

-
-
-T00 ERR ... 2024-10-17 0:48:55 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-10-17 0:48:55 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-10-17 0:48:55 Calculated Hartree exchange contribution
-T00 ERR ... 2024-10-17 0:48:55 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-10-18 5:17:11 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-10-18 5:17:11 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-10-18 5:17:11 Calculated Hartree exchange contribution
+T00 ERR ... 2024-10-18 5:17:11 Scissor shifting DFT energies by: 0 Hrt
 

 

 

@@ -6732,8 +6724,8 @@ 
QMMM calculations
-

-

-

-
-
+T00 ERR ... 2024-10-18 5:17:11 Evaluating polarregion 1
+T00 ERR ... 2024-10-18 5:17:11 Evaluating interaction between polarregion 1 and qmregion 0
 T00 ERR ... Next State is: s1
 

 

@@ -6868,22 +6852,14 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:56 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-10-17 0:48:56 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-10-17 0:48:56 CG: #iterations: 3, estimated error: 2.04896588911e-05
-

-
-

-

-

-

-
-
+T00 ERR ... 2024-10-18 5:17:11 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-10-18 5:17:11 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-10-18 5:17:11 CG: #iterations: 3, estimated error: 2.04896588907e-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 ... 2024-10-17 0:48:56 Evaluating staticregion 2
-T00 ERR ... 2024-10-17 0:48:56 Writing checkpoint to checkpoint_iter_7.hdf5
+T00 ERR ... 2024-10-18 5:17:11 Evaluating staticregion 2
+T00 ERR ... 2024-10-18 5:17:11 Writing checkpoint to checkpoint_iter_7.hdf5
 

 

 

@@ -6892,28 +6868,28 @@ 
QMMM calculations
 
 
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.10755947e-05 RMS Dmat=0.0006341409492 MaxDmat=0.003653548682
-T00 ERR ... 2024-10-17 0:48:56 Region:polarregion 1 is converged deltaE=6.550771842e-06
-T00 ERR ... 2024-10-17 0:48:56 --Total Energy all regions -39.72069171
-T00 ERR ... 2024-10-17 0:48:56 --Inter Region SCF Iteration 8 of 50
-T00 ERR ... 2024-10-17 0:48:56 Evaluating qmregion 0
-T00 ERR ... 2024-10-17 0:48:56 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-10-17 0:48:56 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.107559467e-05 RMS Dmat=0.0006341409491 MaxDmat=0.003653548681
+T00 ERR ... 2024-10-18 5:17:11 Region:polarregion 1 is converged deltaE=6.550771843e-06
+T00 ERR ... 2024-10-18 5:17:11 --Total Energy all regions -39.72069171
+T00 ERR ... 2024-10-18 5:17:11 --Inter Region SCF Iteration 8 of 50
+T00 ERR ... 2024-10-18 5:17:11 Evaluating qmregion 0
+T00 ERR ... 2024-10-18 5:17:11 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-10-18 5:17:11 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-10-17 0:48:56 Using 2 threads
-T00 ERR ... 2024-10-17 0:48:56 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-10-18 5:17:11 Using 2 threads
+T00 ERR ... 2024-10-18 5:17:11 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 ... 2024-10-17 0:48:56 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-10-17 0:48:56 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-10-17 0:48:56 Total number of electrons: 10
-T00 ERR ... 2024-10-17 0:48:56 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-10-17 0:48:56 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-10-17 0:48:56 Convergence Options:
+T00 ERR ... 2024-10-18 5:17:11 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-10-18 5:17:11 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-10-18 5:17:11 Total number of electrons: 10
+T00 ERR ... 2024-10-18 5:17:11 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-10-18 5:17:11 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-10-18 5:17:11 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -6923,10 +6899,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:56 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-10-17 0:48:56 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-10-17 0:48:56 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-10-17 0:48:56 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-10-17 0:48:56 Setup Initial Guess using: atom
-T00 ERR ... 2024-10-17 0:48:56 Calculating atom density for C
+T00 ERR ... 2024-10-18 5:17:12 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-10-18 5:17:12 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-10-18 5:17:12 Using hybrid functional with alpha=0.25
 

 

 

@@ -7001,7 +6974,9 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:57 Calculating atom density for H
+T00 ERR ... 2024-10-18 5:17:12 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-10-18 5:17:12 Setup Initial Guess using: atom
+T00 ERR ... 2024-10-18 5:17:12 Calculating atom density for C
 

 
 

@@ -7010,10 +6985,19 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:57 STARTING SCF cycle
+T00 ERR ... 2024-10-18 5:17:12 Calculating atom density for H
+

+
+

+

+

+

+
+
+T00 ERR ... 2024-10-18 5:17:12 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:57 Iteration 1 of 100
+T00 ERR ... 2024-10-18 5:17:12 Iteration 1 of 100
 

 

 

@@ -7022,11 +7006,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.1456674358
-T00 ERR ... 2024-10-17 0:48:57 DIIs error 0.219656572574
-T00 ERR ... 2024-10-17 0:48:57 Delta Etot 0
+T00 ERR ... 2024-10-18 5:17:12 Total Energy -40.1456674358
+T00 ERR ... 2024-10-18 5:17:12 DIIs error 0.219656572574
+T00 ERR ... 2024-10-18 5:17:12 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:57 Iteration 2 of 100
+T00 ERR ... 2024-10-18 5:17:12 Iteration 2 of 100
 

 
 

@@ -7035,11 +7019,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.1815858382
-T00 ERR ... 2024-10-17 0:48:57 DIIs error 0.128764125572
-T00 ERR ... 2024-10-17 0:48:57 Delta Etot -0.0359184023832
+T00 ERR ... 2024-10-18 5:17:12 Total Energy -40.1815858382
+T00 ERR ... 2024-10-18 5:17:12 DIIs error 0.128764125572
+T00 ERR ... 2024-10-18 5:17:12 Delta Etot -0.0359184023832
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:57 Iteration 3 of 100
+T00 ERR ... 2024-10-18 5:17:12 Iteration 3 of 100
 

 
 

@@ -7048,11 +7032,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.1980600637
-T00 ERR ... 2024-10-17 0:48:57 DIIs error 0.0793380619141
-T00 ERR ... 2024-10-17 0:48:57 Delta Etot -0.0164742254361
+T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.1980600637
+T00 ERR ... 2024-10-18 5:17:13 DIIs error 0.0793380619141
+T00 ERR ... 2024-10-18 5:17:13 Delta Etot -0.0164742254361
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:57 Iteration 4 of 100
+T00 ERR ... 2024-10-18 5:17:13 Iteration 4 of 100
 

 
 

@@ -7061,11 +7045,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.2287207798
-T00 ERR ... 2024-10-17 0:48:57 DIIs error 0.0296187555716
-T00 ERR ... 2024-10-17 0:48:57 Delta Etot -0.0306607161757
+T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.2287207798
+T00 ERR ... 2024-10-18 5:17:13 DIIs error 0.0296187555716
+T00 ERR ... 2024-10-18 5:17:13 Delta Etot -0.0306607161757
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:57 Iteration 5 of 100
+T00 ERR ... 2024-10-18 5:17:13 Iteration 5 of 100
 

 
 

@@ -7074,11 +7058,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.2286128974
-T00 ERR ... 2024-10-17 0:48:57 DIIs error 0.0311988005347
-T00 ERR ... 2024-10-17 0:48:57 Delta Etot 0.000107882427095
+T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.2286128974
+T00 ERR ... 2024-10-18 5:17:13 DIIs error 0.0311988005347
+T00 ERR ... 2024-10-18 5:17:13 Delta Etot 0.00010788242713
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:57 Iteration 6 of 100
+T00 ERR ... 2024-10-18 5:17:13 Iteration 6 of 100
 

 
 

@@ -7087,11 +7071,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.2309642283
-T00 ERR ... 2024-10-17 0:48:57 DIIs error 0.000318949140026
-T00 ERR ... 2024-10-17 0:48:57 Delta Etot -0.00235133091563
+T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.2309642283
+T00 ERR ... 2024-10-18 5:17:13 DIIs error 0.000318949139971
+T00 ERR ... 2024-10-18 5:17:13 Delta Etot -0.00235133091562
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:57 Iteration 7 of 100
+T00 ERR ... 2024-10-18 5:17:13 Iteration 7 of 100
 

 
 

@@ -7100,11 +7084,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.2309644832
-T00 ERR ... 2024-10-17 0:48:57 DIIs error 2.04339949212e-05
-T00 ERR ... 2024-10-17 0:48:57 Delta Etot -2.54897543073e-07
+T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.2309644832
+T00 ERR ... 2024-10-18 5:17:13 DIIs error 2.04339949235e-05
+T00 ERR ... 2024-10-18 5:17:13 Delta Etot -2.54897642549e-07
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:57 Iteration 8 of 100
+T00 ERR ... 2024-10-18 5:17:13 Iteration 8 of 100
 

 
 

@@ -7113,11 +7097,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.2309644835
-T00 ERR ... 2024-10-17 0:48:57 DIIs error 1.08208146608e-05
-T00 ERR ... 2024-10-17 0:48:57 Delta Etot -2.43062459049e-10
+T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.2309644835
+T00 ERR ... 2024-10-18 5:17:13 DIIs error 1.08208146266e-05
+T00 ERR ... 2024-10-18 5:17:13 Delta Etot -2.42984299348e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:57 Iteration 9 of 100
+T00 ERR ... 2024-10-18 5:17:13 Iteration 9 of 100
 

 
 

@@ -7126,11 +7110,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.2309644838
-T00 ERR ... 2024-10-17 0:48:57 DIIs error 3.49441975177e-06
-T00 ERR ... 2024-10-17 0:48:57 Delta Etot -3.89015042401e-10
+T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.2309644838
+T00 ERR ... 2024-10-18 5:17:13 DIIs error 3.49441972517e-06
+T00 ERR ... 2024-10-18 5:17:13 Delta Etot -3.89015042401e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:57 Iteration 10 of 100
+T00 ERR ... 2024-10-18 5:17:13 Iteration 10 of 100
 

 
 

@@ -7139,11 +7123,20 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:58 Total Energy -40.2309644839
-T00 ERR ... 2024-10-17 0:48:58 DIIs error 9.0913321459e-07
-T00 ERR ... 2024-10-17 0:48:58 Delta Etot -4.52757831226e-11
+T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.2309644839
+T00 ERR ... 2024-10-18 5:17:13 DIIs error 9.09133197689e-07
+T00 ERR ... 2024-10-18 5:17:13 Delta Etot -4.52615722679e-11
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:58 Iteration 11 of 100
+T00 ERR ... 2024-10-18 5:17:13 Iteration 11 of 100
+

+
+

+

+

+

+
+
+T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.2309644839
 

 

 

@@ -7152,13 +7145,12 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:58 Total Energy -40.2309644839
-T00 ERR ... 2024-10-17 0:48:58 DIIs error 1.36335884078e-09
-T00 ERR ... 2024-10-17 0:48:58 Delta Etot -2.98427949019e-12
-T00 ERR ... 2024-10-17 0:48:58 Total Energy has converged to -2.98427949e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36335884e-09
-T00 ERR ... 2024-10-17 0:48:58 Final Single Point Energy -40.2309644839 Ha
-T00 ERR ... 2024-10-17 0:48:58 Final Local Exc contribution -5.18429664439 Ha
-T00 ERR ... 2024-10-17 0:48:58 Final Non Local Ex contribution -1.63926629433 Ha
+T00 ERR ... 2024-10-18 5:17:13 DIIs error 1.36335749479e-09
+T00 ERR ... 2024-10-18 5:17:13 Delta Etot -3.04112290905e-12
+T00 ERR ... 2024-10-18 5:17:13 Total Energy has converged to -3.04112291e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36335749e-09
+T00 ERR ... 2024-10-18 5:17:13 Final Single Point Energy -40.2309644839 Ha
+T00 ERR ... 2024-10-18 5:17:13 Final Local Exc contribution -5.18429664439 Ha
+T00 ERR ... 2024-10-18 5:17:13 Final Non Local Ex contribution -1.63926629433 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479491943
@@ -7178,17 +7170,17 @@ 
QMMM calculations
@@ -7227,10 +7219,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:58 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-10-17 0:48:58 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-10-17 0:48:58 Calculated Hartree exchange contribution
-T00 ERR ... 2024-10-17 0:48:58 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-10-18 5:17:13 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-10-18 5:17:13 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-10-18 5:17:13 Calculated Hartree exchange contribution
+T00 ERR ... 2024-10-18 5:17:13 Scissor shifting DFT energies by: 0 Hrt
 

 

 

@@ -7258,8 +7250,8 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:58 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-10-17 0:48:58 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-10-17 0:48:58 CG: #iterations: 2, estimated error: 2.73665623613e-05
+T00 ERR ... 2024-10-18 5:17:14 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-10-18 5:17:14 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-10-18 5:17:14 CG: #iterations: 2, estimated error: 2.73665623719e-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 ... 2024-10-17 0:48:58 Evaluating staticregion 2
-T00 ERR ... 2024-10-17 0:48:58 Writing checkpoint to checkpoint_iter_8.hdf5
+T00 ERR ... 2024-10-18 5:17:14 Evaluating staticregion 2
+T00 ERR ... 2024-10-18 5:17:14 Writing checkpoint to checkpoint_iter_8.hdf5
 

 
 

@@ -7402,23 +7394,22 @@ 
QMMM calculations
 
 
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.418497911e-06 RMS Dmat=0.0003010438458 MaxDmat=0.00173324349
-T00 ERR ... 2024-10-17 0:48:58 Region:polarregion 1 is converged deltaE=3.112542537e-06
-T00 ERR ... 2024-10-17 0:48:58 --Total Energy all regions -39.72068217
-T00 ERR ... 2024-10-17 0:48:58 --Inter Region SCF Iteration 9 of 50
-T00 ERR ... 2024-10-17 0:48:58 Evaluating qmregion 0
-T00 ERR ... 2024-10-17 0:48:58 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-10-17 0:48:58 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.418497946e-06 RMS Dmat=0.000301043846 MaxDmat=0.001733243491
+T00 ERR ... 2024-10-18 5:17:14 Region:polarregion 1 is converged deltaE=3.112542539e-06
+T00 ERR ... 2024-10-18 5:17:14 --Total Energy all regions -39.72068217
+T00 ERR ... 2024-10-18 5:17:14 --Inter Region SCF Iteration 9 of 50
+T00 ERR ... 2024-10-18 5:17:14 Evaluating qmregion 0
+T00 ERR ... 2024-10-18 5:17:14 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-10-18 5:17:14 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-10-17 0:48:58 Using 2 threads
-T00 ERR ... 2024-10-17 0:48:58 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-10-18 5:17:14 Using 2 threads
+T00 ERR ... 2024-10-18 5:17:14 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 ... 2024-10-17 0:48:58 Loaded DFT Basis Set 3-21G with 17 functions
 

 
 

@@ -7427,11 +7418,12 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:58 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-10-17 0:48:58 Total number of electrons: 10
-T00 ERR ... 2024-10-17 0:48:58 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-10-17 0:48:58 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-10-17 0:48:58 Convergence Options:
+T00 ERR ... 2024-10-18 5:17:14 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-10-18 5:17:14 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-10-18 5:17:14 Total number of electrons: 10
+T00 ERR ... 2024-10-18 5:17:14 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-10-18 5:17:14 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-10-18 5:17:14 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -7441,10 +7433,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:58 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-10-17 0:48:58 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-10-17 0:48:58 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-10-18 5:17:14 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-10-18 5:17:14 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-10-18 5:17:14 Using hybrid functional with alpha=0.25
 

 

 

@@ -7516,9 +7508,9 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:58 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-10-17 0:48:58 Setup Initial Guess using: atom
-T00 ERR ... 2024-10-17 0:48:58 Calculating atom density for C
+T00 ERR ... 2024-10-18 5:17:14 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-10-18 5:17:14 Setup Initial Guess using: atom
+T00 ERR ... 2024-10-18 5:17:14 Calculating atom density for C
 

 
 

@@ -7527,7 +7519,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:59 Calculating atom density for H
+T00 ERR ... 2024-10-18 5:17:15 Calculating atom density for H
 

 
 

@@ -7536,10 +7528,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:59 STARTING SCF cycle
+T00 ERR ... 2024-10-18 5:17:15 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:59 Iteration 1 of 100
+T00 ERR ... 2024-10-18 5:17:15 Iteration 1 of 100
 

 
 

@@ -7548,11 +7540,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:59 Total Energy -40.145662034
-T00 ERR ... 2024-10-17 0:48:59 DIIs error 0.219656569436
-T00 ERR ... 2024-10-17 0:48:59 Delta Etot 0
+T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.145662034
+T00 ERR ... 2024-10-18 5:17:15 DIIs error 0.219656569436
+T00 ERR ... 2024-10-18 5:17:15 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:59 Iteration 2 of 100
+T00 ERR ... 2024-10-18 5:17:15 Iteration 2 of 100
 

 
 

@@ -7561,11 +7553,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:59 Total Energy -40.1815804354
-T00 ERR ... 2024-10-17 0:48:59 DIIs error 0.128764126109
-T00 ERR ... 2024-10-17 0:48:59 Delta Etot -0.035918401391
+T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.1815804354
+T00 ERR ... 2024-10-18 5:17:15 DIIs error 0.128764126108
+T00 ERR ... 2024-10-18 5:17:15 Delta Etot -0.035918401391
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:59 Iteration 3 of 100
+T00 ERR ... 2024-10-18 5:17:15 Iteration 3 of 100
 

 
 

@@ -7574,11 +7566,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:48:59 Total Energy -40.1980546609
-T00 ERR ... 2024-10-17 0:48:59 DIIs error 0.0793380627148
-T00 ERR ... 2024-10-17 0:48:59 Delta Etot -0.0164742255418
+T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.1980546609
+T00 ERR ... 2024-10-18 5:17:15 DIIs error 0.0793380627148
+T00 ERR ... 2024-10-18 5:17:15 Delta Etot -0.0164742255418
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:48:59 Iteration 4 of 100
+T00 ERR ... 2024-10-18 5:17:15 Iteration 4 of 100
 

 
 

@@ -7587,11 +7579,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:0 Total Energy -40.2287153768
-T00 ERR ... 2024-10-17 0:49:0 DIIs error 0.0296186506909
-T00 ERR ... 2024-10-17 0:49:0 Delta Etot -0.0306607158465
+T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.2287153768
+T00 ERR ... 2024-10-18 5:17:15 DIIs error 0.0296186506909
+T00 ERR ... 2024-10-18 5:17:15 Delta Etot -0.0306607158465
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:0 Iteration 5 of 100
+T00 ERR ... 2024-10-18 5:17:15 Iteration 5 of 100
 

 
 

@@ -7600,11 +7592,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:0 Total Energy -40.2286074947
-T00 ERR ... 2024-10-17 0:49:0 DIIs error 0.0311986969051
-T00 ERR ... 2024-10-17 0:49:0 Delta Etot 0.000107882067383
+T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.2286074947
+T00 ERR ... 2024-10-18 5:17:15 DIIs error 0.0311986969051
+T00 ERR ... 2024-10-18 5:17:15 Delta Etot 0.000107882067383
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:0 Iteration 6 of 100
+T00 ERR ... 2024-10-18 5:17:15 Iteration 6 of 100
 

 
 

@@ -7613,11 +7605,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:0 Total Energy -40.2309588254
-T00 ERR ... 2024-10-17 0:49:0 DIIs error 0.00031894744451
-T00 ERR ... 2024-10-17 0:49:0 Delta Etot -0.00235133068763
+T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.2309588254
+T00 ERR ... 2024-10-18 5:17:15 DIIs error 0.000318947444474
+T00 ERR ... 2024-10-18 5:17:15 Delta Etot -0.00235133068767
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:0 Iteration 7 of 100
+T00 ERR ... 2024-10-18 5:17:15 Iteration 7 of 100
 

 
 

@@ -7626,11 +7618,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:0 Total Energy -40.2309590803
-T00 ERR ... 2024-10-17 0:49:0 DIIs error 2.04315894624e-05
-T00 ERR ... 2024-10-17 0:49:0 Delta Etot -2.54895944352e-07
+T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.2309590803
+T00 ERR ... 2024-10-18 5:17:15 DIIs error 2.04315894971e-05
+T00 ERR ... 2024-10-18 5:17:15 Delta Etot -2.54895880403e-07
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:0 Iteration 8 of 100
+T00 ERR ... 2024-10-18 5:17:15 Iteration 8 of 100
 

 
 

@@ -7639,11 +7631,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:0 Total Energy -40.2309590805
-T00 ERR ... 2024-10-17 0:49:0 DIIs error 1.08205769852e-05
-T00 ERR ... 2024-10-17 0:49:0 Delta Etot -2.43069564476e-10
+T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.2309590805
+T00 ERR ... 2024-10-18 5:17:15 DIIs error 1.08205770016e-05
+T00 ERR ... 2024-10-18 5:17:15 Delta Etot -2.43062459049e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:0 Iteration 9 of 100
+T00 ERR ... 2024-10-18 5:17:15 Iteration 9 of 100
 

 
 

@@ -7652,11 +7644,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:0 Total Energy -40.2309590809
-T00 ERR ... 2024-10-17 0:49:0 DIIs error 3.4975992439e-06
-T00 ERR ... 2024-10-17 0:49:0 Delta Etot -3.889368827e-10
+T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.2309590809
+T00 ERR ... 2024-10-18 5:17:15 DIIs error 3.49759926075e-06
+T00 ERR ... 2024-10-18 5:17:15 Delta Etot -3.89007936974e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:0 Iteration 10 of 100
+T00 ERR ... 2024-10-18 5:17:15 Iteration 10 of 100
 

 
 

@@ -7665,11 +7657,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:0 Total Energy -40.2309590809
-T00 ERR ... 2024-10-17 0:49:0 DIIs error 9.0931544945e-07
-T00 ERR ... 2024-10-17 0:49:0 Delta Etot -4.52260451311e-11
+T00 ERR ... 2024-10-18 5:17:16 Total Energy -40.2309590809
+T00 ERR ... 2024-10-18 5:17:16 DIIs error 9.09315458285e-07
+T00 ERR ... 2024-10-18 5:17:16 Delta Etot -4.52189397038e-11
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:0 Iteration 11 of 100
+T00 ERR ... 2024-10-18 5:17:16 Iteration 11 of 100
 

 
 

@@ -7678,13 +7670,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:0 Total Energy -40.230959081
-T00 ERR ... 2024-10-17 0:49:0 DIIs error 1.36306039931e-09
-T00 ERR ... 2024-10-17 0:49:0 Delta Etot -3.0340174817e-12
-T00 ERR ... 2024-10-17 0:49:0 Total Energy has converged to -3.03401748e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3630604e-09
-T00 ERR ... 2024-10-17 0:49:0 Final Single Point Energy -40.230959081 Ha
-T00 ERR ... 2024-10-17 0:49:0 Final Local Exc contribution -5.18429663115 Ha
-T00 ERR ... 2024-10-17 0:49:0 Final Non Local Ex contribution -1.63926628975 Ha
+T00 ERR ... 2024-10-18 5:17:16 Total Energy -40.230959081
+T00 ERR ... 2024-10-18 5:17:16 DIIs error 1.36305365773e-09
+T00 ERR ... 2024-10-18 5:17:16 Delta Etot -2.95585778076e-12
+T00 ERR ... 2024-10-18 5:17:16 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36305366e-09
+T00 ERR ... 2024-10-18 5:17:16 Final Single Point Energy -40.230959081 Ha
+T00 ERR ... 2024-10-18 5:17:16 Final Local Exc contribution -5.18429663115 Ha
+T00 ERR ... 2024-10-18 5:17:16 Final Non Local Ex contribution -1.63926628975 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479486478
@@ -7704,25 +7696,17 @@ 
QMMM calculations
-

-

-

-
-
-T00 ERR ... 2024-10-17 0:49:0 DFT calculation took 1.830452385 seconds.
-T00 ERR ... 2024-10-17 0:49:0 RPA level range [0:16]
-T00 ERR ... 2024-10-17 0:49:0 GW  level range [0:16]
-T00 ERR ... 2024-10-17 0:49:0 BSE level range occ[0:4]  virt[5:16]
+T00 ERR ... 2024-10-18 5:17:16 DFT calculation took 1.807151617 seconds.
+T00 ERR ... 2024-10-18 5:17:16 RPA level range [0:16]
+T00 ERR ... 2024-10-18 5:17:16 GW  level range [0:16]
+T00 ERR ... 2024-10-18 5:17:16 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2024-10-17 0:49:0 BSE Hamiltonian has size 120x120
+T00 ERR ... 2024-10-18 5:17:16 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
@@ -7737,22 +7721,18 @@ 
QMMM calculations
@@ -7761,10 +7741,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:0 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-10-17 0:49:0 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-10-17 0:49:0 Calculated Hartree exchange contribution
-T00 ERR ... 2024-10-17 0:49:0 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-10-18 5:17:16 Filled Auxbasis of size 104
+T00 ERR ... 2024-10-18 5:17:16 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-10-18 5:17:16 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-10-18 5:17:16 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -7773,6 +7753,10 @@ 
QMMM calculations
 
 
+T00 ERR ... 2024-10-18 5:17:16 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-10-18 5:17:16 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-10-18 5:17:16 Calculated Hartree exchange contribution
+T00 ERR ... 2024-10-18 5:17:16 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
@@ -7792,8 +7776,8 @@ 
QMMM calculations
+

+

+

+
+
+T00 ERR ... 2024-10-18 5:17:16    0           20         1.28e-01         0.00% converged
+T00 ERR ... 2024-10-18 5:17:16    1           35         1.29e-02         0.00% converged
+T00 ERR ... 2024-10-18 5:17:16    2           50         9.32e-04        40.00% converged
+T00 ERR ... 2024-10-18 5:17:16    3           61         3.38e-05        100.00% converged
+T00 ERR ... 2024-10-18 5:17:16 Davidson converged after 3 iterations.
+T00 ERR ... 2024-10-18 5:17:16-----------------------------------
+T00 ERR ... 2024-10-18 5:17:16- Davidson ran for 0.009194822secs.
+T00 ERR ... 2024-10-18 5:17:16-----------------------------------
+T00 ERR ... 2024-10-18 5:17:16 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.838549782372 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9776 <K_d> = -8.3599
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5302 dy = +0.4089 dz = -0.3397 |d|^2 = +0.5638 f = +0.1911
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5302 dy = -0.4089 dz = +0.3397 |d|^2 = +0.5638 f = +0.1911
 T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%
 T00 ERR ...
 T00 ERR ...   S =    2 Omega = +13.899924493520 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0287 <K_d> = -8.4227
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1896 dy = +0.6257 dz = +0.4731 |d|^2 = +0.6513 f = +0.2218
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1896 dy = -0.6257 dz = -0.4731 |d|^2 = +0.6513 f = +0.2218
 T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%
 T00 ERR ...
-T00 ERR ...   S =    3 Omega = +13.966211980022 eV  lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1860 <K_d> = -8.5770
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3190 dz = -0.6421 |d|^2 = +0.9014 f = +0.3084
+T00 ERR ...   S =    3 Omega = +13.966211980021 eV  lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1860 <K_d> = -8.5770
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3190 dz = +0.6421 |d|^2 = +0.9014 f = +0.3084
 T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%
 T00 ERR ...
 T00 ERR ...   S =    4 Omega = +14.551152045788 eV  lamdba = +85.22 nm <FT> = +22.7162 <K_x> = +0.3387 <K_d> = -8.5038
@@ -7885,11 +7877,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:1 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-10-18 5:17:16 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-10-18 5:17:16 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-10-18 5:17:16 CG: #iterations: 1, estimated error: 4.8107326671e-05
 

 

 

@@ -7929,13 +7923,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:1 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-10-17 0:49:1 CG: #iterations: 1, estimated error: 4.81073266672e-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 ... 2024-10-17 0:49:1 Evaluating staticregion 2
-T00 ERR ... 2024-10-17 0:49:1 Writing checkpoint to checkpoint_iter_9.hdf5
+T00 ERR ... 2024-10-18 5:17:16 Evaluating staticregion 2
+T00 ERR ... 2024-10-18 5:17:16 Writing checkpoint to checkpoint_iter_9.hdf5
 

 

 

@@ -7944,36 +7936,28 @@ 
QMMM calculations
 
 
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=3.124694274e-06 RMS Dmat=0.0001436156626 MaxDmat=0.0008267815794
-T00 ERR ... 2024-10-17 0:49:1 Region:polarregion 1 is converged deltaE=1.4534951e-06
-T00 ERR ... 2024-10-17 0:49:1 --Total Energy all regions -39.7206776
-T00 ERR ... 2024-10-17 0:49:1 --Inter Region SCF Iteration 10 of 50
-T00 ERR ... 2024-10-17 0:49:1 Evaluating qmregion 0
-T00 ERR ... 2024-10-17 0:49:1 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-10-17 0:49:1 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=3.124694317e-06 RMS Dmat=0.0001436156626 MaxDmat=0.0008267815796
+T00 ERR ... 2024-10-18 5:17:16 Region:polarregion 1 is converged deltaE=1.4534951e-06
+T00 ERR ... 2024-10-18 5:17:16 --Total Energy all regions -39.7206776
+T00 ERR ... 2024-10-18 5:17:16 --Inter Region SCF Iteration 10 of 50
+T00 ERR ... 2024-10-18 5:17:16 Evaluating qmregion 0
+T00 ERR ... 2024-10-18 5:17:16 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-10-18 5:17:16 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-10-17 0:49:1 Using 2 threads
-T00 ERR ... 2024-10-17 0:49:1 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-10-18 5:17:16 Using 2 threads
+T00 ERR ... 2024-10-18 5:17:16 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 ... 2024-10-17 0:49:1 Loaded DFT Basis Set 3-21G with 17 functions
-

-

-

-

-

-

-
-
-T00 ERR ... 2024-10-17 0:49:1 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-10-17 0:49:1 Total number of electrons: 10
-T00 ERR ... 2024-10-17 0:49:1 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-10-17 0:49:1 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-10-17 0:49:1 Convergence Options:
+T00 ERR ... 2024-10-18 5:17:16 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-10-18 5:17:16 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-10-18 5:17:16 Total number of electrons: 10
+T00 ERR ... 2024-10-18 5:17:16 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-10-18 5:17:16 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-10-18 5:17:16 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -7983,10 +7967,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:1 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-10-17 0:49:1 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-10-17 0:49:1 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-10-18 5:17:16 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-10-18 5:17:16 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-10-18 5:17:16 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-10-18 5:17:16 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-10-18 5:17:16 Setup Initial Guess using: atom
+T00 ERR ... 2024-10-18 5:17:16 Calculating atom density for C
 

 

 

@@ -8058,9 +8045,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:1 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-10-17 0:49:1 Setup Initial Guess using: atom
-T00 ERR ... 2024-10-17 0:49:1 Calculating atom density for C
+T00 ERR ... 2024-10-18 5:17:17 Calculating atom density for H
 

 

 

@@ -8069,19 +8054,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:2 Calculating atom density for H
-

-

-

-

-

-

-
-
-T00 ERR ... 2024-10-17 0:49:2 STARTING SCF cycle
+T00 ERR ... 2024-10-18 5:17:17 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:2 Iteration 1 of 100
+T00 ERR ... 2024-10-18 5:17:17 Iteration 1 of 100
 

 

 

@@ -8090,11 +8066,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.1456604338
-T00 ERR ... 2024-10-17 0:49:2 DIIs error 0.219656568785
-T00 ERR ... 2024-10-17 0:49:2 Delta Etot 0
+T00 ERR ... 2024-10-18 5:17:17 Total Energy -40.1456604338
+T00 ERR ... 2024-10-18 5:17:17 DIIs error 0.219656568785
+T00 ERR ... 2024-10-18 5:17:17 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:2 Iteration 2 of 100
+T00 ERR ... 2024-10-18 5:17:17 Iteration 2 of 100
 

 

 

@@ -8103,11 +8079,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.1815788354
-T00 ERR ... 2024-10-17 0:49:2 DIIs error 0.128764126716
-T00 ERR ... 2024-10-17 0:49:2 Delta Etot -0.035918401647
+T00 ERR ... 2024-10-18 5:17:17 Total Energy -40.1815788354
+T00 ERR ... 2024-10-18 5:17:17 DIIs error 0.128764126716
+T00 ERR ... 2024-10-18 5:17:17 Delta Etot -0.0359184016471
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:2 Iteration 3 of 100
+T00 ERR ... 2024-10-18 5:17:17 Iteration 3 of 100
 

 
 

@@ -8116,11 +8092,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.1980530614
-T00 ERR ... 2024-10-17 0:49:2 DIIs error 0.0793380631784
-T00 ERR ... 2024-10-17 0:49:2 Delta Etot -0.016474225941
+T00 ERR ... 2024-10-18 5:17:17 Total Energy -40.1980530614
+T00 ERR ... 2024-10-18 5:17:17 DIIs error 0.0793380631784
+T00 ERR ... 2024-10-18 5:17:17 Delta Etot -0.0164742259409
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:2 Iteration 4 of 100
+T00 ERR ... 2024-10-18 5:17:17 Iteration 4 of 100
 

 
 

@@ -8129,11 +8105,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.2287137776
-T00 ERR ... 2024-10-17 0:49:2 DIIs error 0.0296185989468
-T00 ERR ... 2024-10-17 0:49:2 Delta Etot -0.0306607162724
+T00 ERR ... 2024-10-18 5:17:17 Total Energy -40.2287137776
+T00 ERR ... 2024-10-18 5:17:17 DIIs error 0.0296185989468
+T00 ERR ... 2024-10-18 5:17:17 Delta Etot -0.0306607162724
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:2 Iteration 5 of 100
+T00 ERR ... 2024-10-18 5:17:17 Iteration 5 of 100
 

 
 

@@ -8142,11 +8118,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.2286058958
-T00 ERR ... 2024-10-17 0:49:2 DIIs error 0.0311986456688
-T00 ERR ... 2024-10-17 0:49:2 Delta Etot 0.000107881870193
+T00 ERR ... 2024-10-18 5:17:18 Total Energy -40.2286058958
+T00 ERR ... 2024-10-18 5:17:18 DIIs error 0.0311986456688
+T00 ERR ... 2024-10-18 5:17:18 Delta Etot 0.000107881870164
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:2 Iteration 6 of 100
+T00 ERR ... 2024-10-18 5:17:18 Iteration 6 of 100
 

 
 

@@ -8155,11 +8131,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.2309572264
-T00 ERR ... 2024-10-17 0:49:2 DIIs error 0.000318946537708
-T00 ERR ... 2024-10-17 0:49:2 Delta Etot -0.00235133061727
+T00 ERR ... 2024-10-18 5:17:18 Total Energy -40.2309572264
+T00 ERR ... 2024-10-18 5:17:18 DIIs error 0.000318946537681
+T00 ERR ... 2024-10-18 5:17:18 Delta Etot -0.00235133061725
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:2 Iteration 7 of 100
+T00 ERR ... 2024-10-18 5:17:18 Iteration 7 of 100
 

 
 

@@ -8168,11 +8144,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.2309574813
-T00 ERR ... 2024-10-17 0:49:2 DIIs error 2.04304566778e-05
-T00 ERR ... 2024-10-17 0:49:2 Delta Etot -2.54895084595e-07
+T00 ERR ... 2024-10-18 5:17:18 Total Energy -40.2309574813
+T00 ERR ... 2024-10-18 5:17:18 DIIs error 2.0430456682e-05
+T00 ERR ... 2024-10-18 5:17:18 Delta Etot -2.54895063279e-07
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:2 Iteration 8 of 100
+T00 ERR ... 2024-10-18 5:17:18 Iteration 8 of 100
 

 
 

@@ -8181,11 +8157,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.2309574815
-T00 ERR ... 2024-10-17 0:49:2 DIIs error 1.08204648088e-05
-T00 ERR ... 2024-10-17 0:49:2 Delta Etot -2.42934561356e-10
+T00 ERR ... 2024-10-18 5:17:18 Total Energy -40.2309574815
+T00 ERR ... 2024-10-18 5:17:18 DIIs error 1.08204648195e-05
+T00 ERR ... 2024-10-18 5:17:18 Delta Etot -2.42991404775e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:2 Iteration 9 of 100
+T00 ERR ... 2024-10-18 5:17:18 Iteration 9 of 100
 

 
 

@@ -8194,11 +8170,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.2309574819
-T00 ERR ... 2024-10-17 0:49:2 DIIs error 3.49909565457e-06
-T00 ERR ... 2024-10-17 0:49:2 Delta Etot -3.88979515265e-10
+T00 ERR ... 2024-10-18 5:17:18 Total Energy -40.2309574819
+T00 ERR ... 2024-10-18 5:17:18 DIIs error 3.49909568355e-06
+T00 ERR ... 2024-10-18 5:17:18 Delta Etot -3.88880039282e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:2 Iteration 10 of 100
+T00 ERR ... 2024-10-18 5:17:18 Iteration 10 of 100
 

 
 

@@ -8207,11 +8183,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.230957482
-T00 ERR ... 2024-10-17 0:49:2 DIIs error 9.09400780008e-07
-T00 ERR ... 2024-10-17 0:49:2 Delta Etot -4.52899939773e-11
+T00 ERR ... 2024-10-18 5:17:18 Total Energy -40.230957482
+T00 ERR ... 2024-10-18 5:17:18 DIIs error 9.09400780263e-07
+T00 ERR ... 2024-10-18 5:17:18 Delta Etot -4.53042048321e-11
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:2 Iteration 11 of 100
+T00 ERR ... 2024-10-18 5:17:18 Iteration 11 of 100
 

 
 

@@ -8220,13 +8196,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.230957482
-T00 ERR ... 2024-10-17 0:49:2 DIIs error 1.36293635168e-09
-T00 ERR ... 2024-10-17 0:49:2 Delta Etot -3.0340174817e-12
-T00 ERR ... 2024-10-17 0:49:2 Total Energy has converged to -3.03401748e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36293635e-09
-T00 ERR ... 2024-10-17 0:49:2 Final Single Point Energy -40.230957482 Ha
-T00 ERR ... 2024-10-17 0:49:2 Final Local Exc contribution -5.18429662622 Ha
-T00 ERR ... 2024-10-17 0:49:2 Final Non Local Ex contribution -1.63926628795 Ha
+T00 ERR ... 2024-10-18 5:17:18 Total Energy -40.230957482
+T00 ERR ... 2024-10-18 5:17:18 DIIs error 1.36291840082e-09
+T00 ERR ... 2024-10-18 5:17:18 Delta Etot -3.05533376377e-12
+T00 ERR ... 2024-10-18 5:17:18 Total Energy has converged to -3.05533376e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3629184e-09
+T00 ERR ... 2024-10-18 5:17:18 Final Single Point Energy -40.230957482 Ha
+T00 ERR ... 2024-10-18 5:17:18 Final Local Exc contribution -5.18429662622 Ha
+T00 ERR ... 2024-10-18 5:17:18 Final Non Local Ex contribution -1.63926628795 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479484809
@@ -8246,17 +8222,17 @@ 
QMMM calculations
@@ -8291,10 +8271,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:3 Filled Auxbasis of size 104
-T00 ERR ... 2024-10-17 0:49:3 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-10-17 0:49:3 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-10-17 0:49:3 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-10-18 5:17:18 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-10-18 5:17:18 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-10-18 5:17:18 Calculated Hartree exchange contribution
+T00 ERR ... 2024-10-18 5:17:18 Scissor shifting DFT energies by: 0 Hrt
 

 

 

@@ -8303,10 +8283,6 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:3 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-10-17 0:49:3 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-10-17 0:49:3 Calculated Hartree exchange contribution
-T00 ERR ... 2024-10-17 0:49:3 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
@@ -8326,8 +8302,8 @@ 
QMMM calculations
-

-

-

-
-
-T00 ERR ... 2024-10-17 0:49:3    2           50          9.32e-04        40.00% converged
-T00 ERR ... 2024-10-17 0:49:3    3           61          3.38e-05        100.00% converged
-T00 ERR ... 2024-10-17 0:49:3 Davidson converged after 3 iterations.
-T00 ERR ... 2024-10-17 0:49:3-----------------------------------
-T00 ERR ... 2024-10-17 0:49:3- Davidson ran for 0.011221797secs.
-T00 ERR ... 2024-10-17 0:49:3-----------------------------------
-T00 ERR ... 2024-10-17 0:49:3 Solved BSE for singlets
+T00 ERR ... 2024-10-18 5:17:18 Setup Full singlet hamiltonian
+T00 ERR ... 2024-10-18 5:17:18 Davidson Solver using 2 threads.
+T00 ERR ... 2024-10-18 5:17:18 Tolerance : 0.0001
+T00 ERR ... 2024-10-18 5:17:18 DPR Correction
+T00 ERR ... 2024-10-18 5:17:18 Matrix size : 120x120
+T00 ERR ... 2024-10-18 5:17:18 iter     Search Space    Norm
+T00 ERR ... 2024-10-18 5:17:18    0           20         1.28e-01         0.00% converged
+T00 ERR ... 2024-10-18 5:17:18    1           35         1.29e-02         0.00% converged
+T00 ERR ... 2024-10-18 5:17:18    2           50         9.32e-04        40.00% converged
+T00 ERR ... 2024-10-18 5:17:18    3           61         3.38e-05        100.00% converged
+T00 ERR ... 2024-10-18 5:17:18 Davidson converged after 3 iterations.
+T00 ERR ... 2024-10-18 5:17:18-----------------------------------
+T00 ERR ... 2024-10-18 5:17:18- Davidson ran for 0.007991398secs.
+T00 ERR ... 2024-10-18 5:17:18-----------------------------------
+T00 ERR ... 2024-10-18 5:17:18 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.838520845897 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5303 dy = -0.4088 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4088 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 = +13.899890198140 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1894 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6512 f = +0.2218
+T00 ERR ...   S =    2 Omega = +13.899890198139 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1894 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 = +13.966235210321 eV  lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1860 <K_d> = -8.5771
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3192 dz = -0.6421 |d|^2 = +0.9015 f = +0.3085
+T00 ERR ...   S =    3 Omega = +13.966235210320 eV  lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1860 <K_d> = -8.5771
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3192 dz = +0.6421 |d|^2 = +0.9015 f = +0.3085
 T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%
 T00 ERR ...
 T00 ERR ...   S =    4 Omega = +14.551129761586 eV  lamdba = +85.22 nm <FT> = +22.7162 <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 = +14.601150360765 eV  lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3233 <K_d> = -8.5043
@@ -8448,11 +8416,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:3 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-10-17 0:49:3 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-10-17 0:49:3 CG: #iterations: 1, estimated error: 2.35101934236e-05
+T00 ERR ... 2024-10-18 5:17:19 Evaluating interaction between polarregion 1 and staticregion 2
 

 

 

@@ -8473,11 +8439,13 @@ 
QMMM calculations
 
 
+T00 ERR ... 2024-10-18 5:17:19 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-10-18 5:17:19 CG: #iterations: 1, estimated error: 2.35101933825e-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 ... 2024-10-17 0:49:3 Evaluating staticregion 2
-T00 ERR ... 2024-10-17 0:49:3 Writing checkpoint to checkpoint_iter_10.hdf5
+T00 ERR ... 2024-10-18 5:17:19 Evaluating staticregion 2
+T00 ERR ... 2024-10-18 5:17:19 Writing checkpoint to checkpoint_iter_10.hdf5
 

 

 

@@ -8486,28 +8454,36 @@ 
QMMM calculations
 
 
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.355845261e-07 RMS Dmat=6.754438208e-05 MaxDmat=0.0003882751723
-T00 ERR ... 2024-10-17 0:49:3 Region:polarregion 1 is converged deltaE=7.103651362e-07
-T00 ERR ... 2024-10-17 0:49:3 --Total Energy all regions -39.72067635
-T00 ERR ... 2024-10-17 0:49:3 --Inter Region SCF Iteration 11 of 50
-T00 ERR ... 2024-10-17 0:49:3 Evaluating qmregion 0
-T00 ERR ... 2024-10-17 0:49:3 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-10-17 0:49:3 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.355845119e-07 RMS Dmat=6.754438184e-05 MaxDmat=0.0003882751708
+T00 ERR ... 2024-10-18 5:17:19 Region:polarregion 1 is converged deltaE=7.103651344e-07
+T00 ERR ... 2024-10-18 5:17:19 --Total Energy all regions -39.72067635
+T00 ERR ... 2024-10-18 5:17:19 --Inter Region SCF Iteration 11 of 50
+T00 ERR ... 2024-10-18 5:17:19 Evaluating qmregion 0
+T00 ERR ... 2024-10-18 5:17:19 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-10-18 5:17:19 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-10-17 0:49:3 Using 2 threads
-T00 ERR ... 2024-10-17 0:49:3 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-10-18 5:17:19 Using 2 threads
+T00 ERR ... 2024-10-18 5:17:19 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 ... 2024-10-17 0:49:3 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-10-17 0:49:3 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-10-17 0:49:3 Total number of electrons: 10
-T00 ERR ... 2024-10-17 0:49:3 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-10-17 0:49:3 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-10-17 0:49:3 Convergence Options:
+T00 ERR ... 2024-10-18 5:17:19 Loaded DFT Basis Set 3-21G with 17 functions
+

+

+

+

+

+

+
+
+T00 ERR ... 2024-10-18 5:17:19 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-10-18 5:17:19 Total number of electrons: 10
+T00 ERR ... 2024-10-18 5:17:19 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-10-18 5:17:19 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-10-18 5:17:19 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -8517,10 +8493,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:3 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-10-17 0:49:3 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-10-17 0:49:3 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-10-17 0:49:3 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-10-17 0:49:3 Setup Initial Guess using: atom
-T00 ERR ... 2024-10-17 0:49:3 Calculating atom density for C
+T00 ERR ... 2024-10-18 5:17:19 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-10-18 5:17:19 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-10-18 5:17:19 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-10-18 5:17:19 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+

+

+

+

+

+

+
+
+T00 ERR ... 2024-10-18 5:17:19 Setup Initial Guess using: atom
+T00 ERR ... 2024-10-18 5:17:19 Calculating atom density for C
 

 

 

@@ -8595,7 +8579,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:4 Calculating atom density for H
+T00 ERR ... 2024-10-18 5:17:19 Calculating atom density for H
 

 

 

@@ -8604,10 +8588,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:4 STARTING SCF cycle
+T00 ERR ... 2024-10-18 5:17:20 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:4 Iteration 1 of 100
+T00 ERR ... 2024-10-18 5:17:20 Iteration 1 of 100
 

 
 

@@ -8616,11 +8600,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:4 Total Energy -40.1456588366
-T00 ERR ... 2024-10-17 0:49:4 DIIs error 0.219656567759
-T00 ERR ... 2024-10-17 0:49:4 Delta Etot 0
+T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.1456588366
+T00 ERR ... 2024-10-18 5:17:20 DIIs error 0.219656567759
+T00 ERR ... 2024-10-18 5:17:20 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:4 Iteration 2 of 100
+T00 ERR ... 2024-10-18 5:17:20 Iteration 2 of 100
 

 
 

@@ -8629,11 +8613,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:4 Total Energy -40.1815772378
-T00 ERR ... 2024-10-17 0:49:4 DIIs error 0.1287641267
-T00 ERR ... 2024-10-17 0:49:4 Delta Etot -0.0359184011559
+T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.1815772378
+T00 ERR ... 2024-10-18 5:17:20 DIIs error 0.1287641267
+T00 ERR ... 2024-10-18 5:17:20 Delta Etot -0.0359184011559
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:4 Iteration 3 of 100
+T00 ERR ... 2024-10-18 5:17:20 Iteration 3 of 100
 

 
 

@@ -8642,11 +8626,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:4 Total Energy -40.1980514636
-T00 ERR ... 2024-10-17 0:49:4 DIIs error 0.0793380633235
-T00 ERR ... 2024-10-17 0:49:4 Delta Etot -0.0164742258369
+T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.1980514636
+T00 ERR ... 2024-10-18 5:17:20 DIIs error 0.0793380633235
+T00 ERR ... 2024-10-18 5:17:20 Delta Etot -0.0164742258369
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:4 Iteration 4 of 100
+T00 ERR ... 2024-10-18 5:17:20 Iteration 4 of 100
 

 
 

@@ -8655,11 +8639,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:4 Total Energy -40.2287121796
-T00 ERR ... 2024-10-17 0:49:4 DIIs error 0.0296185737691
-T00 ERR ... 2024-10-17 0:49:4 Delta Etot -0.0306607159857
+T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.2287121796
+T00 ERR ... 2024-10-18 5:17:20 DIIs error 0.0296185737691
+T00 ERR ... 2024-10-18 5:17:20 Delta Etot -0.0306607159857
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:4 Iteration 5 of 100
+T00 ERR ... 2024-10-18 5:17:20 Iteration 5 of 100
 

 
 

@@ -8668,11 +8652,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:4 Total Energy -40.2286042978
-T00 ERR ... 2024-10-17 0:49:4 DIIs error 0.0311986208618
-T00 ERR ... 2024-10-17 0:49:4 Delta Etot 0.000107881798925
+T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.2286042978
+T00 ERR ... 2024-10-18 5:17:20 DIIs error 0.0311986208618
+T00 ERR ... 2024-10-18 5:17:20 Delta Etot 0.00010788179889
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:4 Iteration 6 of 100
+T00 ERR ... 2024-10-18 5:17:20 Iteration 6 of 100
 

 
 

@@ -8681,11 +8665,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:4 Total Energy -40.2309556284
-T00 ERR ... 2024-10-17 0:49:4 DIIs error 0.000318946182119
-T00 ERR ... 2024-10-17 0:49:4 Delta Etot -0.00235133055183
+T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.2309556284
+T00 ERR ... 2024-10-18 5:17:20 DIIs error 0.000318946182089
+T00 ERR ... 2024-10-18 5:17:20 Delta Etot -0.00235133055178
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:4 Iteration 7 of 100
+T00 ERR ... 2024-10-18 5:17:20 Iteration 7 of 100
 

 
 

@@ -8694,11 +8678,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:5 Total Energy -40.2309558832
-T00 ERR ... 2024-10-17 0:49:5 DIIs error 2.04299058727e-05
-T00 ERR ... 2024-10-17 0:49:5 Delta Etot -2.54894743534e-07
+T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.2309558832
+T00 ERR ... 2024-10-18 5:17:20 DIIs error 2.0429905849e-05
+T00 ERR ... 2024-10-18 5:17:20 Delta Etot -2.54894729323e-07
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:5 Iteration 8 of 100
+T00 ERR ... 2024-10-18 5:17:20 Iteration 8 of 100
 

 
 

@@ -8707,11 +8691,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:5 Total Energy -40.2309558835
-T00 ERR ... 2024-10-17 0:49:5 DIIs error 1.08204104827e-05
-T00 ERR ... 2024-10-17 0:49:5 Delta Etot -2.42962983066e-10
+T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.2309558835
+T00 ERR ... 2024-10-18 5:17:20 DIIs error 1.08204104445e-05
+T00 ERR ... 2024-10-18 5:17:20 Delta Etot -2.42920350502e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:5 Iteration 9 of 100
+T00 ERR ... 2024-10-18 5:17:20 Iteration 9 of 100
 

 
 

@@ -8720,11 +8704,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:5 Total Energy -40.2309558839
-T00 ERR ... 2024-10-17 0:49:5 DIIs error 3.49982306625e-06
-T00 ERR ... 2024-10-17 0:49:5 Delta Etot -3.88823195863e-10
+T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.2309558839
+T00 ERR ... 2024-10-18 5:17:20 DIIs error 3.49982301814e-06
+T00 ERR ... 2024-10-18 5:17:20 Delta Etot -3.88880039282e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:5 Iteration 10 of 100
+T00 ERR ... 2024-10-18 5:17:20 Iteration 10 of 100
 

 
 

@@ -8733,11 +8717,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:5 Total Energy -40.2309558839
-T00 ERR ... 2024-10-17 0:49:5 DIIs error 9.09442068808e-07
-T00 ERR ... 2024-10-17 0:49:5 Delta Etot -4.53326265415e-11
+T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.2309558839
+T00 ERR ... 2024-10-18 5:17:20 DIIs error 9.09442027763e-07
+T00 ERR ... 2024-10-18 5:17:20 Delta Etot -4.53184156868e-11
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:5 Iteration 11 of 100
+T00 ERR ... 2024-10-18 5:17:20 Iteration 11 of 100
 

 
 

@@ -8746,13 +8730,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:5 Total Energy -40.2309558839
-T00 ERR ... 2024-10-17 0:49:5 DIIs error 1.36281155585e-09
-T00 ERR ... 2024-10-17 0:49:5 Delta Etot -2.95585778076e-12
-T00 ERR ... 2024-10-17 0:49:5 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36281156e-09
-T00 ERR ... 2024-10-17 0:49:5 Final Single Point Energy -40.2309558839 Ha
-T00 ERR ... 2024-10-17 0:49:5 Final Local Exc contribution -5.18429662278 Ha
-T00 ERR ... 2024-10-17 0:49:5 Final Non Local Ex contribution -1.6392662868 Ha
+T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.2309558839
+T00 ERR ... 2024-10-18 5:17:20 DIIs error 1.36281185802e-09
+T00 ERR ... 2024-10-18 5:17:20 Delta Etot -2.9487523534e-12
+T00 ERR ... 2024-10-18 5:17:20 Total Energy has converged to -2.94875235e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36281186e-09
+T00 ERR ... 2024-10-18 5:17:20 Final Single Point Energy -40.2309558839 Ha
+T00 ERR ... 2024-10-18 5:17:20 Final Local Exc contribution -5.18429662278 Ha
+T00 ERR ... 2024-10-18 5:17:20 Final Non Local Ex contribution -1.6392662868 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479483211
@@ -8772,17 +8756,17 @@ 
QMMM calculations
@@ -8820,7 +8803,8 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:5 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-10-18 5:17:20 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-10-18 5:17:20 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -8829,10 +8813,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:5 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-10-17 0:49:5 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-10-17 0:49:5 Calculated Hartree exchange contribution
-T00 ERR ... 2024-10-17 0:49:5 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-10-18 5:17:21 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-10-18 5:17:21 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-10-18 5:17:21 Calculated Hartree exchange contribution
+T00 ERR ... 2024-10-18 5:17:21 Scissor shifting DFT energies by: 0 Hrt
 

 
 

@@ -8860,8 +8844,8 @@ 
QMMM calculations
@@ -8996,14 +8980,14 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:5 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-10-17 0:49:5 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-10-17 0:49:5 CG: #iterations: 1, estimated error: 1.15274917525e-05
+T00 ERR ... 2024-10-18 5:17:21 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-10-18 5:17:21 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-10-18 5:17:21 CG: #iterations: 1, estimated error: 1.15274917948e-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 ... 2024-10-17 0:49:5 Evaluating staticregion 2
-T00 ERR ... 2024-10-17 0:49:5 Writing checkpoint to checkpoint_iter_11.hdf5
+T00 ERR ... 2024-10-18 5:17:21 Evaluating staticregion 2
+T00 ERR ... 2024-10-18 5:17:21 Writing checkpoint to checkpoint_iter_11.hdf5
 

 
 

@@ -9012,28 +8996,28 @@ 
QMMM calculations
 
 
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.075990653e-06 RMS Dmat=3.268857238e-05 MaxDmat=0.0001881162356
-T00 ERR ... 2024-10-17 0:49:5 Region:polarregion 1 is converged deltaE=3.385795555e-07
-T00 ERR ... 2024-10-17 0:49:5 --Total Energy all regions -39.72067494
-T00 ERR ... 2024-10-17 0:49:5 --Inter Region SCF Iteration 12 of 50
-T00 ERR ... 2024-10-17 0:49:5 Evaluating qmregion 0
-T00 ERR ... 2024-10-17 0:49:5 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-10-17 0:49:5 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.075990646e-06 RMS Dmat=3.268857267e-05 MaxDmat=0.0001881162372
+T00 ERR ... 2024-10-18 5:17:21 Region:polarregion 1 is converged deltaE=3.385795574e-07
+T00 ERR ... 2024-10-18 5:17:21 --Total Energy all regions -39.72067494
+T00 ERR ... 2024-10-18 5:17:21 --Inter Region SCF Iteration 12 of 50
+T00 ERR ... 2024-10-18 5:17:21 Evaluating qmregion 0
+T00 ERR ... 2024-10-18 5:17:21 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-10-18 5:17:21 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-10-17 0:49:5 Using 2 threads
-T00 ERR ... 2024-10-17 0:49:5 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-10-18 5:17:21 Using 2 threads
+T00 ERR ... 2024-10-18 5:17:21 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 ... 2024-10-17 0:49:5 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-10-17 0:49:6 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-10-17 0:49:6 Total number of electrons: 10
-T00 ERR ... 2024-10-17 0:49:6 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-10-17 0:49:6 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-10-17 0:49:6 Convergence Options:
+T00 ERR ... 2024-10-18 5:17:21 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-10-18 5:17:21 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-10-18 5:17:21 Total number of electrons: 10
+T00 ERR ... 2024-10-18 5:17:21 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-10-18 5:17:21 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-10-18 5:17:21 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -9043,10 +9027,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:6 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-10-17 0:49:6 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-10-17 0:49:6 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-10-18 5:17:21 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-10-18 5:17:21 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-10-18 5:17:21 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-10-18 5:17:21 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-10-18 5:17:21 Setup Initial Guess using: atom
+T00 ERR ... 2024-10-18 5:17:21 Calculating atom density for C
 

 

 

@@ -9118,9 +9105,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:6 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-10-17 0:49:6 Setup Initial Guess using: atom
-T00 ERR ... 2024-10-17 0:49:6 Calculating atom density for C
+T00 ERR ... 2024-10-18 5:17:22 Calculating atom density for H
 

 
 

@@ -9129,19 +9114,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:6 Calculating atom density for H
-

-
-

-

-

-

-
-
-T00 ERR ... 2024-10-17 0:49:6 STARTING SCF cycle
+T00 ERR ... 2024-10-18 5:17:22 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:6 Iteration 1 of 100
+T00 ERR ... 2024-10-18 5:17:22 Iteration 1 of 100
 

 

 

@@ -9150,11 +9126,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.1456579855
-T00 ERR ... 2024-10-17 0:49:7 DIIs error 0.219656567285
-T00 ERR ... 2024-10-17 0:49:7 Delta Etot 0
+T00 ERR ... 2024-10-18 5:17:22 Total Energy -40.1456579855
+T00 ERR ... 2024-10-18 5:17:22 DIIs error 0.219656567285
+T00 ERR ... 2024-10-18 5:17:22 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:7 Iteration 2 of 100
+T00 ERR ... 2024-10-18 5:17:22 Iteration 2 of 100
 

 
 

@@ -9163,11 +9139,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.1815763865
-T00 ERR ... 2024-10-17 0:49:7 DIIs error 0.128764126699
-T00 ERR ... 2024-10-17 0:49:7 Delta Etot -0.0359184009341
+T00 ERR ... 2024-10-18 5:17:22 Total Energy -40.1815763865
+T00 ERR ... 2024-10-18 5:17:22 DIIs error 0.128764126699
+T00 ERR ... 2024-10-18 5:17:22 Delta Etot -0.0359184009341
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:7 Iteration 3 of 100
+T00 ERR ... 2024-10-18 5:17:22 Iteration 3 of 100
 

 
 

@@ -9176,11 +9152,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.1980506123
-T00 ERR ... 2024-10-17 0:49:7 DIIs error 0.0793380633948
-T00 ERR ... 2024-10-17 0:49:7 Delta Etot -0.0164742257932
+T00 ERR ... 2024-10-18 5:17:22 Total Energy -40.1980506123
+T00 ERR ... 2024-10-18 5:17:22 DIIs error 0.0793380633948
+T00 ERR ... 2024-10-18 5:17:22 Delta Etot -0.0164742257932
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:7 Iteration 4 of 100
+T00 ERR ... 2024-10-18 5:17:22 Iteration 4 of 100
 

 
 

@@ -9189,11 +9165,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.2287113281
-T00 ERR ... 2024-10-17 0:49:7 DIIs error 0.02961856188
-T00 ERR ... 2024-10-17 0:49:7 Delta Etot -0.0306607158591
+T00 ERR ... 2024-10-18 5:17:22 Total Energy -40.2287113281
+T00 ERR ... 2024-10-18 5:17:22 DIIs error 0.02961856188
+T00 ERR ... 2024-10-18 5:17:22 Delta Etot -0.0306607158591
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:7 Iteration 5 of 100
+T00 ERR ... 2024-10-18 5:17:22 Iteration 5 of 100
 

 
 

@@ -9202,11 +9178,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.2286034464
-T00 ERR ... 2024-10-17 0:49:7 DIIs error 0.0311986091432
-T00 ERR ... 2024-10-17 0:49:7 Delta Etot 0.000107881764421
+T00 ERR ... 2024-10-18 5:17:22 Total Energy -40.2286034464
+T00 ERR ... 2024-10-18 5:17:22 DIIs error 0.0311986091432
+T00 ERR ... 2024-10-18 5:17:22 Delta Etot 0.000107881764421
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:7 Iteration 6 of 100
+T00 ERR ... 2024-10-18 5:17:22 Iteration 6 of 100
 

 
 

@@ -9215,11 +9191,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.2309547769
-T00 ERR ... 2024-10-17 0:49:7 DIIs error 0.000318946011489
-T00 ERR ... 2024-10-17 0:49:7 Delta Etot -0.0023513305211
+T00 ERR ... 2024-10-18 5:17:22 Total Energy -40.2309547769
+T00 ERR ... 2024-10-18 5:17:22 DIIs error 0.000318946011558
+T00 ERR ... 2024-10-18 5:17:22 Delta Etot -0.00235133052112
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:7 Iteration 7 of 100
+T00 ERR ... 2024-10-18 5:17:22 Iteration 7 of 100
 

 
 

@@ -9228,11 +9204,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.2309550318
-T00 ERR ... 2024-10-17 0:49:7 DIIs error 2.0429643815e-05
-T00 ERR ... 2024-10-17 0:49:7 Delta Etot -2.54894565899e-07
+T00 ERR ... 2024-10-18 5:17:23 Total Energy -40.2309550318
+T00 ERR ... 2024-10-18 5:17:23 DIIs error 2.04296438093e-05
+T00 ERR ... 2024-10-18 5:17:23 Delta Etot -2.54894530372e-07
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:7 Iteration 8 of 100
+T00 ERR ... 2024-10-18 5:17:23 Iteration 8 of 100
 

 
 

@@ -9241,11 +9217,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.230955032
-T00 ERR ... 2024-10-17 0:49:7 DIIs error 1.08203845919e-05
-T00 ERR ... 2024-10-17 0:49:7 Delta Etot -2.43062459049e-10
+T00 ERR ... 2024-10-18 5:17:23 Total Energy -40.230955032
+T00 ERR ... 2024-10-18 5:17:23 DIIs error 1.08203845956e-05
+T00 ERR ... 2024-10-18 5:17:23 Delta Etot -2.43090880758e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:7 Iteration 9 of 100
+T00 ERR ... 2024-10-18 5:17:23 Iteration 9 of 100
 

 
 

@@ -9254,11 +9230,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.2309550324
-T00 ERR ... 2024-10-17 0:49:7 DIIs error 3.50016890436e-06
-T00 ERR ... 2024-10-17 0:49:7 Delta Etot -3.88801879581e-10
+T00 ERR ... 2024-10-18 5:17:23 Total Energy -40.2309550324
+T00 ERR ... 2024-10-18 5:17:23 DIIs error 3.5001689086e-06
+T00 ERR ... 2024-10-18 5:17:23 Delta Etot -3.88837406717e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:7 Iteration 10 of 100
+T00 ERR ... 2024-10-18 5:17:23 Iteration 10 of 100
 

 
 

@@ -9267,11 +9243,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.2309550325
-T00 ERR ... 2024-10-17 0:49:7 DIIs error 9.09461770187e-07
-T00 ERR ... 2024-10-17 0:49:7 Delta Etot -4.53397319689e-11
+T00 ERR ... 2024-10-18 5:17:23 Total Energy -40.2309550325
+T00 ERR ... 2024-10-18 5:17:23 DIIs error 9.0946175014e-07
+T00 ERR ... 2024-10-18 5:17:23 Delta Etot -4.53752591056e-11
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:7 Iteration 11 of 100
+T00 ERR ... 2024-10-18 5:17:23 Iteration 11 of 100
 

 
 

@@ -9280,13 +9256,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.2309550325
-T00 ERR ... 2024-10-17 0:49:7 DIIs error 1.36286005848e-09
-T00 ERR ... 2024-10-17 0:49:7 Delta Etot -3.02691205434e-12
-T00 ERR ... 2024-10-17 0:49:7 Total Energy has converged to -3.02691205e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36286006e-09
-T00 ERR ... 2024-10-17 0:49:7 Final Single Point Energy -40.2309550325 Ha
-T00 ERR ... 2024-10-17 0:49:7 Final Local Exc contribution -5.18429662116 Ha
-T00 ERR ... 2024-10-17 0:49:7 Final Non Local Ex contribution -1.63926628625 Ha
+T00 ERR ... 2024-10-18 5:17:23 Total Energy -40.2309550325
+T00 ERR ... 2024-10-18 5:17:23 DIIs error 1.36285778541e-09
+T00 ERR ... 2024-10-18 5:17:23 Delta Etot -2.8990143619e-12
+T00 ERR ... 2024-10-18 5:17:23 Total Energy has converged to -2.89901436e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36285779e-09
+T00 ERR ... 2024-10-18 5:17:23 Final Single Point Energy -40.2309550325 Ha
+T00 ERR ... 2024-10-18 5:17:23 Final Local Exc contribution -5.18429662116 Ha
+T00 ERR ... 2024-10-18 5:17:23 Final Non Local Ex contribution -1.63926628625 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479482359
@@ -9306,17 +9282,17 @@ 
QMMM calculations
@@ -9354,7 +9330,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:7 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-10-18 5:17:23 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -9363,10 +9339,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:7 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-10-17 0:49:7 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-10-17 0:49:7 Calculated Hartree exchange contribution
-T00 ERR ... 2024-10-17 0:49:7 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-10-18 5:17:23 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-10-18 5:17:23 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-10-18 5:17:23 Calculated Hartree exchange contribution
+T00 ERR ... 2024-10-18 5:17:23 Scissor shifting DFT energies by: 0 Hrt
 

 
 

@@ -9394,8 +9370,8 @@ 
QMMM calculations
+

+

+

+
+
+T00 ERR ... 2024-10-18 5:17:23    3           61         3.38e-05        100.00% converged
+T00 ERR ... 2024-10-18 5:17:23 Davidson converged after 3 iterations.
+T00 ERR ... 2024-10-18 5:17:23-----------------------------------
+T00 ERR ... 2024-10-18 5:17:23- Davidson ran for 0.008595324secs.
+T00 ERR ... 2024-10-18 5:17:23-----------------------------------
+T00 ERR ... 2024-10-18 5:17:23 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 ...            HOMO-1   -> LUMO+0    : 97.0%
 T00 ERR ...
-T00 ERR ...   S =    3 Omega = +13.966251916704 eV  lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1861 <K_d> = -8.5772
+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 ...            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
@@ -9495,10 +9479,10 @@ 
QMMM calculations
-

-

-

-
-
+T00 ERR ... 2024-10-18 5:17:23 Evaluating polarregion 1
+T00 ERR ... 2024-10-18 5:17:23 Evaluating interaction between polarregion 1 and qmregion 0
 T00 ERR ... Next State is: s1
 

 

@@ -9530,14 +9506,14 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:8 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-10-17 0:49:8 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-10-17 0:49:8 CG: #iterations: 0, estimated error: 2.59639220776e-05
+T00 ERR ... 2024-10-18 5:17:23 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-10-18 5:17:23 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-10-18 5:17:23 CG: #iterations: 0, estimated error: 2.59639220233e-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 ... 2024-10-17 0:49:8 Evaluating staticregion 2
-T00 ERR ... 2024-10-17 0:49:8 Writing checkpoint to checkpoint_iter_12.hdf5
+T00 ERR ... 2024-10-18 5:17:23 Evaluating staticregion 2
+T00 ERR ... 2024-10-18 5:17:23 Writing checkpoint to checkpoint_iter_12.hdf5
 

 

 

@@ -9546,36 +9522,28 @@ 
QMMM calculations
 
 
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.057400412e-07 RMS Dmat=1.562126855e-05 MaxDmat=8.998904031e-05
-T00 ERR ... 2024-10-17 0:49:8 Region:polarregion 1 is converged deltaE=1.407804567e-07
-T00 ERR ... 2024-10-17 0:49:8 --Total Energy all regions -39.72067419
-T00 ERR ... 2024-10-17 0:49:8 --Inter Region SCF Iteration 13 of 50
-T00 ERR ... 2024-10-17 0:49:8 Evaluating qmregion 0
-T00 ERR ... 2024-10-17 0:49:8 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-10-17 0:49:8 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.057401123e-07 RMS Dmat=1.562126848e-05 MaxDmat=8.998903986e-05
+T00 ERR ... 2024-10-18 5:17:23 Region:polarregion 1 is converged deltaE=1.407804565e-07
+T00 ERR ... 2024-10-18 5:17:23 --Total Energy all regions -39.72067419
+T00 ERR ... 2024-10-18 5:17:23 --Inter Region SCF Iteration 13 of 50
+T00 ERR ... 2024-10-18 5:17:23 Evaluating qmregion 0
+T00 ERR ... 2024-10-18 5:17:23 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-10-18 5:17:23 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-10-17 0:49:8 Using 2 threads
-T00 ERR ... 2024-10-17 0:49:8 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-10-18 5:17:23 Using 2 threads
+T00 ERR ... 2024-10-18 5:17:23 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 ... 2024-10-17 0:49:8 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-10-17 0:49:8 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-10-17 0:49:8 Total number of electrons: 10
-T00 ERR ... 2024-10-17 0:49:8 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-10-17 0:49:8 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-10-17 0:49:8 Convergence Options:
+T00 ERR ... 2024-10-18 5:17:23 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-10-18 5:17:24 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-10-18 5:17:24 Total number of electrons: 10
+T00 ERR ... 2024-10-18 5:17:24 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-10-18 5:17:24 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-10-18 5:17:24 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -9585,10 +9553,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:8 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-10-17 0:49:8 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-10-17 0:49:8 Using hybrid functional with alpha=0.25
-

-

-

-

-

-

-
-
-T00 ERR ... 2024-10-17 0:49:8 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-10-17 0:49:8 Setup Initial Guess using: atom
-T00 ERR ... 2024-10-17 0:49:8 Calculating atom density for C
+T00 ERR ... 2024-10-18 5:17:24 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-10-18 5:17:24 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-10-18 5:17:24 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-10-18 5:17:24 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-10-18 5:17:24 Setup Initial Guess using: atom
+T00 ERR ... 2024-10-18 5:17:24 Calculating atom density for C
 

 

 

@@ -9671,7 +9631,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:9 Calculating atom density for H
+T00 ERR ... 2024-10-18 5:17:24 Calculating atom density for H
 

 

 

@@ -9680,10 +9640,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:9 STARTING SCF cycle
+T00 ERR ... 2024-10-18 5:17:24 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:9 Iteration 1 of 100
+T00 ERR ... 2024-10-18 5:17:24 Iteration 1 of 100
 

 
 

@@ -9692,11 +9652,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:9 Total Energy -40.1456570578
-T00 ERR ... 2024-10-17 0:49:9 DIIs error 0.219656567344
-T00 ERR ... 2024-10-17 0:49:9 Delta Etot 0
+T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.1456570578
+T00 ERR ... 2024-10-18 5:17:25 DIIs error 0.219656567344
+T00 ERR ... 2024-10-18 5:17:25 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:9 Iteration 2 of 100
+T00 ERR ... 2024-10-18 5:17:25 Iteration 2 of 100
 

 
 

@@ -9705,11 +9665,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:9 Total Energy -40.1815754588
-T00 ERR ... 2024-10-17 0:49:9 DIIs error 0.128764126813
-T00 ERR ... 2024-10-17 0:49:9 Delta Etot -0.0359184010678
+T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.1815754588
+T00 ERR ... 2024-10-18 5:17:25 DIIs error 0.128764126813
+T00 ERR ... 2024-10-18 5:17:25 Delta Etot -0.0359184010677
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:9 Iteration 3 of 100
+T00 ERR ... 2024-10-18 5:17:25 Iteration 3 of 100
 

 
 

@@ -9718,11 +9678,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:9 Total Energy -40.1980496847
-T00 ERR ... 2024-10-17 0:49:9 DIIs error 0.0793380634538
-T00 ERR ... 2024-10-17 0:49:9 Delta Etot -0.0164742258849
+T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.1980496847
+T00 ERR ... 2024-10-18 5:17:25 DIIs error 0.0793380634538
+T00 ERR ... 2024-10-18 5:17:25 Delta Etot -0.0164742258849
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:9 Iteration 4 of 100
+T00 ERR ... 2024-10-18 5:17:25 Iteration 4 of 100
 

 
 

@@ -9731,11 +9691,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:9 Total Energy -40.2287104007
-T00 ERR ... 2024-10-17 0:49:9 DIIs error 0.0296185567801
-T00 ERR ... 2024-10-17 0:49:9 Delta Etot -0.0306607159877
+T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.2287104007
+T00 ERR ... 2024-10-18 5:17:25 DIIs error 0.0296185567801
+T00 ERR ... 2024-10-18 5:17:25 Delta Etot -0.0306607159878
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:9 Iteration 5 of 100
+T00 ERR ... 2024-10-18 5:17:25 Iteration 5 of 100
 

 
 

@@ -9744,11 +9704,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:9 Total Energy -40.228602519
-T00 ERR ... 2024-10-17 0:49:9 DIIs error 0.0311986040824
-T00 ERR ... 2024-10-17 0:49:9 Delta Etot 0.000107881740547
+T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.228602519
+T00 ERR ... 2024-10-18 5:17:25 DIIs error 0.0311986040824
+T00 ERR ... 2024-10-18 5:17:25 Delta Etot 0.00010788174059
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:9 Iteration 6 of 100
+T00 ERR ... 2024-10-18 5:17:25 Iteration 6 of 100
 

 
 

@@ -9757,11 +9717,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:9 Total Energy -40.2309538495
-T00 ERR ... 2024-10-17 0:49:9 DIIs error 0.00031894590743
-T00 ERR ... 2024-10-17 0:49:9 Delta Etot -0.00235133051966
+T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.2309538495
+T00 ERR ... 2024-10-18 5:17:25 DIIs error 0.000318945907421
+T00 ERR ... 2024-10-18 5:17:25 Delta Etot -0.00235133051968
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:9 Iteration 7 of 100
+T00 ERR ... 2024-10-18 5:17:25 Iteration 7 of 100
 

 
 

@@ -9770,11 +9730,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:9 Total Energy -40.2309541044
-T00 ERR ... 2024-10-17 0:49:9 DIIs error 2.04295312967e-05
-T00 ERR ... 2024-10-17 0:49:9 Delta Etot -2.54894487739e-07
+T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.2309541044
+T00 ERR ... 2024-10-18 5:17:25 DIIs error 2.04295312752e-05
+T00 ERR ... 2024-10-18 5:17:25 Delta Etot -2.5489442379e-07
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:9 Iteration 8 of 100
+T00 ERR ... 2024-10-18 5:17:25 Iteration 8 of 100
 

 
 

@@ -9783,11 +9743,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:10 Total Energy -40.2309541046
-T00 ERR ... 2024-10-17 0:49:10 DIIs error 1.0820373356e-05
-T00 ERR ... 2024-10-17 0:49:10 Delta Etot -2.43012721057e-10
+T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.2309541046
+T00 ERR ... 2024-10-18 5:17:25 DIIs error 1.08203733425e-05
+T00 ERR ... 2024-10-18 5:17:25 Delta Etot -2.42948772211e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:10 Iteration 9 of 100
+T00 ERR ... 2024-10-18 5:17:25 Iteration 9 of 100
 

 
 

@@ -9796,11 +9756,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:10 Total Energy -40.230954105
-T00 ERR ... 2024-10-17 0:49:10 DIIs error 3.50031736501e-06
-T00 ERR ... 2024-10-17 0:49:10 Delta Etot -3.88851617572e-10
+T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.230954105
+T00 ERR ... 2024-10-18 5:17:25 DIIs error 3.50031735356e-06
+T00 ERR ... 2024-10-18 5:17:25 Delta Etot -3.88851617572e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:10 Iteration 10 of 100
+T00 ERR ... 2024-10-18 5:17:25 Iteration 10 of 100
 

 
 

@@ -9809,11 +9769,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:10 Total Energy -40.2309541051
-T00 ERR ... 2024-10-17 0:49:10 DIIs error 9.09470080777e-07
-T00 ERR ... 2024-10-17 0:49:10 Delta Etot -4.53539428236e-11
+T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.2309541051
+T00 ERR ... 2024-10-18 5:17:25 DIIs error 9.09470084702e-07
+T00 ERR ... 2024-10-18 5:17:25 Delta Etot -4.54321025245e-11
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:49:10 Iteration 11 of 100
+T00 ERR ... 2024-10-18 5:17:25 Iteration 11 of 100
 

 
 

@@ -9822,13 +9782,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:10 Total Energy -40.2309541051
-T00 ERR ... 2024-10-17 0:49:10 DIIs error 1.36280635241e-09
-T00 ERR ... 2024-10-17 0:49:10 Delta Etot -3.00559577227e-12
-T00 ERR ... 2024-10-17 0:49:10 Total Energy has converged to -3.00559577e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36280635e-09
-T00 ERR ... 2024-10-17 0:49:10 Final Single Point Energy -40.2309541051 Ha
-T00 ERR ... 2024-10-17 0:49:10 Final Local Exc contribution -5.18429662085 Ha
-T00 ERR ... 2024-10-17 0:49:10 Final Non Local Ex contribution -1.63926628612 Ha
+T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.2309541051
+T00 ERR ... 2024-10-18 5:17:25 DIIs error 1.36280193082e-09
+T00 ERR ... 2024-10-18 5:17:25 Delta Etot -2.98427949019e-12
+T00 ERR ... 2024-10-18 5:17:25 Total Energy has converged to -2.98427949e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36280193e-09
+T00 ERR ... 2024-10-18 5:17:25 Final Single Point Energy -40.2309541051 Ha
+T00 ERR ... 2024-10-18 5:17:25 Final Local Exc contribution -5.18429662085 Ha
+T00 ERR ... 2024-10-18 5:17:25 Final Non Local Ex contribution -1.63926628612 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479481419
@@ -9848,17 +9808,17 @@ 
QMMM calculations
@@ -9893,10 +9853,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:10 Filled Auxbasis of size 104
-T00 ERR ... 2024-10-17 0:49:10 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-10-17 0:49:10 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-10-17 0:49:10 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-10-18 5:17:25 Filled Auxbasis of size 104
+T00 ERR ... 2024-10-18 5:17:25 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-10-18 5:17:25 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-10-18 5:17:25 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -9905,10 +9865,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:10 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-10-17 0:49:10 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-10-17 0:49:10 Calculated Hartree exchange contribution
-T00 ERR ... 2024-10-17 0:49:10 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-10-18 5:17:25 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-10-18 5:17:25 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-10-18 5:17:25 Calculated Hartree exchange contribution
+T00 ERR ... 2024-10-18 5:17:25 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
@@ -9928,8 +9888,8 @@ 
QMMM calculations
-

-

-

-
-
-T00 ERR ... 2024-10-17 0:49:10    0           20         1.28e-01         0.00% converged
-T00 ERR ... 2024-10-17 0:49:10    1           35         1.41e-02         0.00% converged
-T00 ERR ... 2024-10-17 0:49:10    2           50         8.59e-04        10.00% converged
-T00 ERR ... 2024-10-17 0:49:10    3           62         2.81e-05        100.00% converged
-T00 ERR ... 2024-10-17 0:49:10 Davidson converged after 3 iterations.
-T00 ERR ... 2024-10-17 0:49:10-----------------------------------
-T00 ERR ... 2024-10-17 0:49:10- Davidson ran for 0.00990199secs.
-T00 ERR ... 2024-10-17 0:49:10-----------------------------------
-T00 ERR ... 2024-10-17 0:49:10 Solved BSE for triplets
+T00 ERR ... 2024-10-18 5:17:25 Diagonalized QP Hamiltonian
+T00 ERR ... 2024-10-18 5:17:25 GW calculation took 0.131747704 seconds.
+T00 ERR ... 2024-10-18 5:17:25 Setup Full triplet hamiltonian
+T00 ERR ... 2024-10-18 5:17:25 Davidson Solver using 2 threads.
+T00 ERR ... 2024-10-18 5:17:25 Tolerance : 0.0001
+T00 ERR ... 2024-10-18 5:17:25 DPR Correction
+T00 ERR ... 2024-10-18 5:17:25 Matrix size : 120x120
+T00 ERR ... 2024-10-18 5:17:25 iter     Search Space    Norm
+T00 ERR ... 2024-10-18 5:17:25    0           20         1.28e-01         0.00% converged
+T00 ERR ... 2024-10-18 5:17:25    1           35         1.41e-02         0.00% converged
+T00 ERR ... 2024-10-18 5:17:25    2           50         8.59e-04        10.00% converged
+T00 ERR ... 2024-10-18 5:17:25    3           62         2.81e-05        100.00% converged
+T00 ERR ... 2024-10-18 5:17:25 Davidson converged after 3 iterations.
+T00 ERR ... 2024-10-18 5:17:25-----------------------------------
+T00 ERR ... 2024-10-18 5:17:25- Davidson ran for 0.007056972secs.
+T00 ERR ... 2024-10-18 5:17:25-----------------------------------
+T00 ERR ... 2024-10-18 5:17:25 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
-T00 ERR ...   T =    1 Omega = +11.590322009246 eV  lamdba = +106.99 nm <FT> = +22.7896 <K_d> = -11.1994
+T00 ERR ...   T =    1 Omega = +11.590322009247 eV  lamdba = +106.99 nm <FT> = +22.7896 <K_d> = -11.1994
 T00 ERR ...
 T00 ERR ...   T =    2 Omega = +11.768478789870 eV  lamdba = +105.37 nm <FT> = +22.9508 <K_d> = -11.1824
 T00 ERR ...
@@ -9984,11 +9936,11 @@ 
QMMM calculations
+

+

+

+
+
+T00 ERR ... 2024-10-18 5:17:25    2           50         9.32e-04        40.00% converged
+T00 ERR ... 2024-10-18 5:17:26    3           61         3.38e-05        100.00% converged
+T00 ERR ... 2024-10-18 5:17:26 Davidson converged after 3 iterations.
+T00 ERR ... 2024-10-18 5:17:26-----------------------------------
+T00 ERR ... 2024-10-18 5:17:26- Davidson ran for 0.010594223secs.
+T00 ERR ... 2024-10-18 5:17:26-----------------------------------
+T00 ERR ... 2024-10-18 5:17:26 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 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 ...            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 = +13.899862166586 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226
@@ -10025,7 +9985,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-10-17 0:49:10 Evaluating interaction between polarregion 1 and staticregion 2
-

-

-

-

-

-

-
-
-T00 ERR ... 2024-10-17 0:49:10 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-10-17 0:49:10 CG: #iterations: 0, estimated error: 1.32052616657e-05
+T00 ERR ... 2024-10-18 5:17:26 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-10-18 5:17:26 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-10-18 5:17:26 CG: #iterations: 0, estimated error: 1.3205261651e-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 ... 2024-10-17 0:49:10 Evaluating staticregion 2
-T00 ERR ... 2024-10-17 0:49:10 Writing checkpoint to checkpoint_iter_13.hdf5
+T00 ERR ... 2024-10-18 5:17:26 Evaluating staticregion 2
+T00 ERR ... 2024-10-18 5:17:26 Writing checkpoint to checkpoint_iter_13.hdf5
 

 

 

@@ -10088,10 +10040,10 @@ 
QMMM calculations
 
 
-T00 ERR ...  Region:qmregion 0 is converged deltaE=8.250861967e-07 RMS Dmat=6.674983897e-06 MaxDmat=3.834895694e-05
-T00 ERR ... 2024-10-17 0:49:10 Region:polarregion 1 is converged deltaE=8.901880286e-08
-T00 ERR ... 2024-10-17 0:49:10 --Total Energy all regions -39.72067327
-T00 ERR ... 2024-10-17 0:49:10 Job converged after 13 iterations.
+T00 ERR ...  Region:qmregion 0 is converged deltaE=8.25086147e-07 RMS Dmat=6.674983827e-06 MaxDmat=3.83489566e-05
+T00 ERR ... 2024-10-18 5:17:26 Region:polarregion 1 is converged deltaE=8.901880222e-08
+T00 ERR ... 2024-10-18 5:17:26 --Total Energy all regions -39.72067327
+T00 ERR ... 2024-10-18 5:17:26 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 a923233d..00ec8692 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": "2024-10-17T00:47:55.732637Z",
-     "iopub.status.busy": "2024-10-17T00:47:55.732202Z",
-     "iopub.status.idle": "2024-10-17T00:47:55.861664Z",
-     "shell.execute_reply": "2024-10-17T00:47:55.861119Z"
+     "iopub.execute_input": "2024-10-18T05:16:11.710100Z",
+     "iopub.status.busy": "2024-10-18T05:16:11.709923Z",
+     "iopub.status.idle": "2024-10-18T05:16:11.838371Z",
+     "shell.execute_reply": "2024-10-18T05:16:11.837865Z"
     }
    },
    "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_tools, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\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": "2024-10-17T00:47:55.864910Z",
-     "iopub.status.busy": "2024-10-17T00:47:55.864546Z",
-     "iopub.status.idle": "2024-10-17T00:47:55.975237Z",
-     "shell.execute_reply": "2024-10-17T00:47:55.974568Z"
+     "iopub.execute_input": "2024-10-18T05:16:11.841215Z",
+     "iopub.status.busy": "2024-10-18T05:16:11.841015Z",
+     "iopub.status.idle": "2024-10-18T05:16:11.951261Z",
+     "shell.execute_reply": "2024-10-18T05:16:11.950719Z"
     }
    },
    "outputs": [],
@@ -147,10 +147,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:47:55.978233Z",
-     "iopub.status.busy": "2024-10-17T00:47:55.977852Z",
-     "iopub.status.idle": "2024-10-17T00:47:57.174176Z",
-     "shell.execute_reply": "2024-10-17T00:47:57.173607Z"
+     "iopub.execute_input": "2024-10-18T05:16:11.953860Z",
+     "iopub.status.busy": "2024-10-18T05:16:11.953674Z",
+     "iopub.status.idle": "2024-10-18T05:16:13.117458Z",
+     "shell.execute_reply": "2024-10-18T05:16:13.116837Z"
     }
    },
    "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_map, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\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": "2024-10-17T00:47:57.177392Z",
-     "iopub.status.busy": "2024-10-17T00:47:57.177202Z",
-     "iopub.status.idle": "2024-10-17T00:47:58.260338Z",
-     "shell.execute_reply": "2024-10-17T00:47:58.259812Z"
+     "iopub.execute_input": "2024-10-18T05:16:13.120544Z",
+     "iopub.status.busy": "2024-10-18T05:16:13.120183Z",
+     "iopub.status.idle": "2024-10-18T05:16:14.195159Z",
+     "shell.execute_reply": "2024-10-18T05:16:14.194630Z"
     }
    },
    "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... mapchecker\r\n",
@@ -245,7 +245,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      ".... \r\n",
+      ".... \r\n"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
       "... mapchecker\r\n",
       " Using 1 threads\r\n",
       "Writing segments to md_segments_step_0.pdb\r\n",
@@ -304,10 +310,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:47:58.263395Z",
-     "iopub.status.busy": "2024-10-17T00:47:58.263004Z",
-     "iopub.status.idle": "2024-10-17T00:47:59.866944Z",
-     "shell.execute_reply": "2024-10-17T00:47:59.866256Z"
+     "iopub.execute_input": "2024-10-18T05:16:14.198262Z",
+     "iopub.status.busy": "2024-10-18T05:16:14.197871Z",
+     "iopub.status.idle": "2024-10-18T05:16:15.788772Z",
+     "shell.execute_reply": "2024-10-18T05:16:15.788166Z"
     }
    },
    "outputs": [
@@ -322,7 +328,7 @@
       "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... neighborlist\r\n",
@@ -344,14 +350,14 @@
       " ... ... 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 +390,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:47:59.870178Z",
-     "iopub.status.busy": "2024-10-17T00:47:59.869721Z",
-     "iopub.status.idle": "2024-10-17T00:48:01.107709Z",
-     "shell.execute_reply": "2024-10-17T00:48:01.107092Z"
+     "iopub.execute_input": "2024-10-18T05:16:15.791994Z",
+     "iopub.status.busy": "2024-10-18T05:16:15.791537Z",
+     "iopub.status.idle": "2024-10-18T05:16:17.020189Z",
+     "shell.execute_reply": "2024-10-18T05:16:17.019555Z"
     }
    },
    "outputs": [
@@ -402,7 +408,7 @@
       "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... einternal\r\n",
@@ -456,10 +462,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:48:01.110737Z",
-     "iopub.status.busy": "2024-10-17T00:48:01.110537Z",
-     "iopub.status.idle": "2024-10-17T00:48:02.014370Z",
-     "shell.execute_reply": "2024-10-17T00:48:02.013816Z"
+     "iopub.execute_input": "2024-10-18T05:16:17.023406Z",
+     "iopub.status.busy": "2024-10-18T05:16:17.023090Z",
+     "iopub.status.idle": "2024-10-18T05:16:17.899178Z",
+     "shell.execute_reply": "2024-10-18T05:16:17.898609Z"
     }
    },
    "outputs": [
@@ -474,7 +480,7 @@
       "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -492,13 +498,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      ".... \r\n"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
+      ".... \r\n",
       "... qmmm \r\n",
       "... ... Writing job file qmmm_mm_jobs.xml"
      ]
@@ -560,10 +560,10 @@
    "execution_count": 8,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:48:02.017776Z",
-     "iopub.status.busy": "2024-10-17T00:48:02.017566Z",
-     "iopub.status.idle": "2024-10-17T00:48:02.588258Z",
-     "shell.execute_reply": "2024-10-17T00:48:02.587604Z"
+     "iopub.execute_input": "2024-10-18T05:16:17.902258Z",
+     "iopub.status.busy": "2024-10-18T05:16:17.901941Z",
+     "iopub.status.idle": "2024-10-18T05:16:18.469869Z",
+     "shell.execute_reply": "2024-10-18T05:16:18.469229Z"
     }
    },
    "outputs": [],
@@ -587,10 +587,10 @@
    "execution_count": 9,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:48:02.591293Z",
-     "iopub.status.busy": "2024-10-17T00:48:02.591093Z",
-     "iopub.status.idle": "2024-10-17T00:48:06.158109Z",
-     "shell.execute_reply": "2024-10-17T00:48:06.157540Z"
+     "iopub.execute_input": "2024-10-18T05:16:18.472575Z",
+     "iopub.status.busy": "2024-10-18T05:16:18.472378Z",
+     "iopub.status.idle": "2024-10-18T05:16:21.983109Z",
+     "shell.execute_reply": "2024-10-18T05:16:21.982507Z"
     }
    },
    "outputs": [
@@ -605,7 +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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -623,7 +623,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      ".... \r\n",
+      ".... \r\n"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
       "... 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"
@@ -651,22 +657,29 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
+      "T00 ERR ... Next job: ID = 0=> [ 0%] "
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
       "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 ... 2024-10-17 0:48:3 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
-      "T00 ERR ... 2024-10-17 0:48:3 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-10-17 0:48:3 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:3 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-10-17 0:48:3 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:3 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:3 CG: #iterations: 6, estimated error: 1.68317e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:16:19 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
+      "T00 ERR ... 2024-10-18 5:16:19 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-10-18 5:16:19 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-10-18 5:16:19 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:16:19 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:16:19 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-10-18 5:16:19 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 ... 2024-10-17 0:48:3 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:3 Writing checkpoint to checkpoint_iter_1.hdf5"
+      "T00 ERR ... 2024-10-18 5:16:19 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:16:19 Writing checkpoint to checkpoint_iter_1.hdf5"
      ]
     },
     {
@@ -677,7 +690,11 @@
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
-      "T00 ERR ... Next job: ID = 1"
+      "T00 ERR ... Next job: ID = 1\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 ... 2024-10-18 5:16:19 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb"
      ]
     },
     {
@@ -685,21 +702,17 @@
      "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 ... 2024-10-17 0:48:3 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb\r\n",
-      "T00 ERR ... 2024-10-17 0:48:3 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-10-17 0:48:3 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:3 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-10-17 0:48:3 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:3 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:3 CG: #iterations: 25, estimated error: 3.567920705e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:16:19 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-10-18 5:16:19 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-10-18 5:16:19 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:16:19 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:16:19 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-10-18 5:16:19 CG: #iterations: 25, estimated error: 3.560782513e-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 ... 2024-10-17 0:48:3 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:3 Writing checkpoint to checkpoint_iter_1.hdf5"
+      "T00 ERR ... 2024-10-18 5:16:19 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:16:19 Writing checkpoint to checkpoint_iter_1.hdf5"
      ]
     },
     {
@@ -714,18 +727,18 @@
       "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 ... 2024-10-17 0:48:3 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n",
-      "T00 ERR ... 2024-10-17 0:48:3 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-10-17 0:48:3 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:3 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-10-17 0:48:3 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:3 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:3 CG: #iterations: 6, estimated error: 1.527283514e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:16:19 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n",
+      "T00 ERR ... 2024-10-18 5:16:19 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-10-18 5:16:19 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-10-18 5:16:19 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:16:19 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:16:19 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-10-18 5:16:19 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 ... 2024-10-17 0:48:3 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:3 Writing checkpoint to checkpoint_iter_1.hdf5"
+      "T00 ERR ... 2024-10-18 5:16:19 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:16:19 Writing checkpoint to checkpoint_iter_1.hdf5"
      ]
     },
     {
@@ -747,18 +760,18 @@
       "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 ... 2024-10-17 0:48:4 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb\r\n",
-      "T00 ERR ... 2024-10-17 0:48:4 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-10-17 0:48:4 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:4 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-10-17 0:48:4 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:4 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:4 CG: #iterations: 6, estimated error: 2.170495882e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:16:19 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb\r\n",
+      "T00 ERR ... 2024-10-18 5:16:19 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-10-18 5:16:19 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-10-18 5:16:19 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:16:19 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:16:19 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-10-18 5:16:19 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 ... 2024-10-17 0:48:4 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:4 Writing checkpoint to checkpoint_iter_1.hdf5"
+      "T00 ERR ... 2024-10-18 5:16:19 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:16:19 Writing checkpoint to checkpoint_iter_1.hdf5"
      ]
     },
     {
@@ -815,7 +828,7 @@
       "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -833,25 +846,20 @@
      "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"
      ]
     },
@@ -882,10 +890,10 @@
    "execution_count": 10,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:48:06.161427Z",
-     "iopub.status.busy": "2024-10-17T00:48:06.160916Z",
-     "iopub.status.idle": "2024-10-17T00:48:07.082235Z",
-     "shell.execute_reply": "2024-10-17T00:48:07.081613Z"
+     "iopub.execute_input": "2024-10-18T05:16:21.985672Z",
+     "iopub.status.busy": "2024-10-18T05:16:21.985470Z",
+     "iopub.status.idle": "2024-10-18T05:16:22.889583Z",
+     "shell.execute_reply": "2024-10-18T05:16:22.889005Z"
     }
    },
    "outputs": [
@@ -900,7 +908,7 @@
       "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eanalyze\r\n",
@@ -926,7 +934,8 @@
       "... ... 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"
+      "... ... excited state e\r\n",
+      "... ... excited state h"
      ]
     },
     {
@@ -934,7 +943,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "... ... excited state h"
+      "... ... excited state s"
      ]
     },
     {
@@ -942,7 +951,6 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "... ... excited state s\r\n",
       "... ... excited state t"
      ]
     },
@@ -971,10 +979,10 @@
    "execution_count": 11,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:48:07.085324Z",
-     "iopub.status.busy": "2024-10-17T00:48:07.084926Z",
-     "iopub.status.idle": "2024-10-17T00:48:07.196352Z",
-     "shell.execute_reply": "2024-10-17T00:48:07.195726Z"
+     "iopub.execute_input": "2024-10-18T05:16:22.892358Z",
+     "iopub.status.busy": "2024-10-18T05:16:22.892156Z",
+     "iopub.status.idle": "2024-10-18T05:16:23.003380Z",
+     "shell.execute_reply": "2024-10-18T05:16:23.002833Z"
     }
    },
    "outputs": [
@@ -1008,10 +1016,10 @@
    "execution_count": 12,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:48:07.199409Z",
-     "iopub.status.busy": "2024-10-17T00:48:07.199040Z",
-     "iopub.status.idle": "2024-10-17T00:48:07.309637Z",
-     "shell.execute_reply": "2024-10-17T00:48:07.309002Z"
+     "iopub.execute_input": "2024-10-18T05:16:23.006084Z",
+     "iopub.status.busy": "2024-10-18T05:16:23.005704Z",
+     "iopub.status.idle": "2024-10-18T05:16:23.115611Z",
+     "shell.execute_reply": "2024-10-18T05:16:23.115040Z"
     }
    },
    "outputs": [
@@ -1064,10 +1072,10 @@
    "execution_count": 13,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:48:07.312875Z",
-     "iopub.status.busy": "2024-10-17T00:48:07.312676Z",
-     "iopub.status.idle": "2024-10-17T00:48:08.431589Z",
-     "shell.execute_reply": "2024-10-17T00:48:08.430867Z"
+     "iopub.execute_input": "2024-10-18T05:16:23.118631Z",
+     "iopub.status.busy": "2024-10-18T05:16:23.118255Z",
+     "iopub.status.idle": "2024-10-18T05:16:24.229882Z",
+     "shell.execute_reply": "2024-10-18T05:16:24.229222Z"
     }
    },
    "outputs": [
@@ -1082,7 +1090,7 @@
       "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -1100,15 +1108,16 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      ".... \r\n"
+      ".... \r\n",
+      "... eqm \r\n",
+      "... ... Writing job file: eqm.jobs"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "... eqm \r\n",
-      "... ... Writing job file: eqm.jobs with 1000 jobs\r\n",
+      " with 1000 jobs\r\n",
       "Changes have not been written to state file.\r\n"
      ]
     }
@@ -1132,10 +1141,10 @@
    "execution_count": 14,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:48:08.434598Z",
-     "iopub.status.busy": "2024-10-17T00:48:08.434414Z",
-     "iopub.status.idle": "2024-10-17T00:48:15.688457Z",
-     "shell.execute_reply": "2024-10-17T00:48:15.687920Z"
+     "iopub.execute_input": "2024-10-18T05:16:24.232901Z",
+     "iopub.status.busy": "2024-10-18T05:16:24.232593Z",
+     "iopub.status.idle": "2024-10-18T05:16:31.479433Z",
+     "shell.execute_reply": "2024-10-18T05:16:31.478920Z"
     }
    },
    "outputs": [
@@ -1150,7 +1159,7 @@
       "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -1168,17 +1177,16 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      ".... \r\n",
-      "... eqm \r\n",
-      "MST ERR Job file = 'eqm.jobs', cache size =  1\r\n",
-      "MST ERR Initialize jobs from eqm.jobs"
+      ".... \r\n"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "\r\n",
+      "... eqm \r\n",
+      "MST ERR Job file = 'eqm.jobs', cache size =  1\r\n",
+      "MST ERR Initialize jobs from eqm.jobs\r\n",
       "MST ERR Registered 1000 jobs.\r\n",
       "T00 ERR ... Requesting next job"
      ]
@@ -1190,7 +1198,7 @@
       "\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2024-10-17 0:48:9 Evaluating site 0\r\n",
+      "T00 ERR ... 2024-10-18 5:16:24 Evaluating site 0\r\n",
       "T00 ERR ... Running DFT"
      ]
     },
@@ -1216,8 +1224,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:11 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08\r\n",
-      "T00 ERR ... 2024-10-17 0:48:11 Calculating ESP at CHELPG grid points"
+      "T00 ERR ... 2024-10-18 5:16:26 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08\r\n",
+      "T00 ERR ... 2024-10-18 5:16:26 Calculating ESP at CHELPG grid points"
      ]
     },
     {
@@ -1225,8 +1233,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:12 Netcharge constrained to -0\r\n",
-      "T00 ERR ...  Sum of fitted charges: -5.55112e-17\r\n",
+      "T00 ERR ... 2024-10-18 5:16:28 Netcharge constrained to -0\r\n",
+      "T00 ERR ...  Sum of fitted charges: 1.38778e-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",
@@ -1234,9 +1242,12 @@
       "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 ... 2024-10-17 0:48:12 Finished evaluating site 0\r\n",
+      "T00 ERR ... 2024-10-18 5:16:28 Finished evaluating site 0\r\n",
       "T00 ERR ... Saving data to molecule_0.orb\r\n",
-      "T00 ERR ... Reporting job results"
+      "T00 ERR ... Reporting job results\r\n",
+      "\r\n",
+      "T00 ERR ... Requesting next job\r\n",
+      "T00 ERR ... Assign jobs from stack"
      ]
     },
     {
@@ -1244,11 +1255,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "\r\n",
-      "T00 ERR ... Requesting next job\r\n",
-      "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:12 Evaluating site 1\r\n",
+      "T00 ERR ... 2024-10-18 5:16:28 Evaluating site 1\r\n",
       "T00 ERR ... Running DFT"
      ]
     },
@@ -1274,8 +1282,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:14 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n",
-      "T00 ERR ... 2024-10-17 0:48:14 Calculating ESP at CHELPG grid points"
+      "T00 ERR ... 2024-10-18 5:16:30 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n",
+      "T00 ERR ... 2024-10-18 5:16:30 Calculating ESP at CHELPG grid points"
      ]
     },
     {
@@ -1283,8 +1291,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:15 Netcharge constrained to -0\r\n",
-      "T00 ERR ...  Sum of fitted charges: -2.77556e-16\r\n",
+      "T00 ERR ... 2024-10-18 5:16:31 Netcharge constrained to -0\r\n",
+      "T00 ERR ...  Sum of fitted charges: -1.66533e-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",
@@ -1292,7 +1300,7 @@
       "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 ... 2024-10-17 0:48:15 Finished evaluating site 1\r\n",
+      "T00 ERR ... 2024-10-18 5:16:31 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",
@@ -1350,10 +1358,10 @@
    "execution_count": 15,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:48:15.691779Z",
-     "iopub.status.busy": "2024-10-17T00:48:15.691379Z",
-     "iopub.status.idle": "2024-10-17T00:48:15.802401Z",
-     "shell.execute_reply": "2024-10-17T00:48:15.801741Z"
+     "iopub.execute_input": "2024-10-18T05:16:31.482518Z",
+     "iopub.status.busy": "2024-10-18T05:16:31.482134Z",
+     "iopub.status.idle": "2024-10-18T05:16:31.592859Z",
+     "shell.execute_reply": "2024-10-18T05:16:31.592378Z"
     }
    },
    "outputs": [
@@ -1406,10 +1414,10 @@
    "execution_count": 16,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:48:15.805657Z",
-     "iopub.status.busy": "2024-10-17T00:48:15.805256Z",
-     "iopub.status.idle": "2024-10-17T00:48:16.767738Z",
-     "shell.execute_reply": "2024-10-17T00:48:16.767136Z"
+     "iopub.execute_input": "2024-10-18T05:16:31.595402Z",
+     "iopub.status.busy": "2024-10-18T05:16:31.595222Z",
+     "iopub.status.idle": "2024-10-18T05:16:32.577255Z",
+     "shell.execute_reply": "2024-10-18T05:16:32.576689Z"
     }
    },
    "outputs": [
@@ -1424,7 +1432,7 @@
       "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1442,7 +1450,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      ".... \r\n",
+      ".... \r\n"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
       "... iqm \r\n",
       "... ... Writing job file iqm.jobs"
      ]
@@ -1473,10 +1487,10 @@
    "execution_count": 17,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:48:16.770579Z",
-     "iopub.status.busy": "2024-10-17T00:48:16.770389Z",
-     "iopub.status.idle": "2024-10-17T00:48:17.018283Z",
-     "shell.execute_reply": "2024-10-17T00:48:17.017575Z"
+     "iopub.execute_input": "2024-10-18T05:16:32.580026Z",
+     "iopub.status.busy": "2024-10-18T05:16:32.579671Z",
+     "iopub.status.idle": "2024-10-18T05:16:32.825404Z",
+     "shell.execute_reply": "2024-10-18T05:16:32.824855Z"
     }
    },
    "outputs": [],
@@ -1497,10 +1511,10 @@
    "execution_count": 18,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:48:17.021725Z",
-     "iopub.status.busy": "2024-10-17T00:48:17.021357Z",
-     "iopub.status.idle": "2024-10-17T00:48:22.835942Z",
-     "shell.execute_reply": "2024-10-17T00:48:22.835315Z"
+     "iopub.execute_input": "2024-10-18T05:16:32.828074Z",
+     "iopub.status.busy": "2024-10-18T05:16:32.827879Z",
+     "iopub.status.idle": "2024-10-18T05:16:38.615453Z",
+     "shell.execute_reply": "2024-10-18T05:16:38.614876Z"
     }
    },
    "outputs": [
@@ -1515,7 +1529,7 @@
       "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1562,7 +1576,7 @@
      "text": [
       "\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2024-10-17 0:48:18 Evaluating pair 0 [0:1] out of 21093\r\n",
+      "T00 ERR ... 2024-10-18 5:16:34 Evaluating pair 0 [0:1] out of 21093\r\n",
       "T00 ERR ... Running DFT"
      ]
     },
@@ -1592,7 +1606,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:21 Finished evaluating pair 0:1\r\n",
+      "T00 ERR ... 2024-10-18 5:16:37 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",
@@ -1649,10 +1663,10 @@
    "execution_count": 19,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:48:22.838964Z",
-     "iopub.status.busy": "2024-10-17T00:48:22.838734Z",
-     "iopub.status.idle": "2024-10-17T00:48:24.248666Z",
-     "shell.execute_reply": "2024-10-17T00:48:24.248073Z"
+     "iopub.execute_input": "2024-10-18T05:16:38.618107Z",
+     "iopub.status.busy": "2024-10-18T05:16:38.617911Z",
+     "iopub.status.idle": "2024-10-18T05:16:40.002420Z",
+     "shell.execute_reply": "2024-10-18T05:16:40.001785Z"
     }
    },
    "outputs": [
@@ -1667,7 +1681,7 @@
       "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1737,10 +1751,10 @@
    "execution_count": 20,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:48:24.251628Z",
-     "iopub.status.busy": "2024-10-17T00:48:24.251257Z",
-     "iopub.status.idle": "2024-10-17T00:48:25.203874Z",
-     "shell.execute_reply": "2024-10-17T00:48:25.203264Z"
+     "iopub.execute_input": "2024-10-18T05:16:40.005537Z",
+     "iopub.status.busy": "2024-10-18T05:16:40.005221Z",
+     "iopub.status.idle": "2024-10-18T05:16:40.945981Z",
+     "shell.execute_reply": "2024-10-18T05:16:40.945408Z"
     }
    },
    "outputs": [
@@ -1755,7 +1769,7 @@
       "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iexcitoncl\r\n",
@@ -1803,10 +1817,10 @@
    "execution_count": 21,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:48:25.206518Z",
-     "iopub.status.busy": "2024-10-17T00:48:25.206317Z",
-     "iopub.status.idle": "2024-10-17T00:48:25.317392Z",
-     "shell.execute_reply": "2024-10-17T00:48:25.316869Z"
+     "iopub.execute_input": "2024-10-18T05:16:40.948911Z",
+     "iopub.status.busy": "2024-10-18T05:16:40.948417Z",
+     "iopub.status.idle": "2024-10-18T05:16:41.059172Z",
+     "shell.execute_reply": "2024-10-18T05:16:41.058686Z"
     }
    },
    "outputs": [
@@ -1848,10 +1862,10 @@
    "execution_count": 22,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:48:25.320364Z",
-     "iopub.status.busy": "2024-10-17T00:48:25.320165Z",
-     "iopub.status.idle": "2024-10-17T00:48:27.946842Z",
-     "shell.execute_reply": "2024-10-17T00:48:27.946232Z"
+     "iopub.execute_input": "2024-10-18T05:16:41.062090Z",
+     "iopub.status.busy": "2024-10-18T05:16:41.061731Z",
+     "iopub.status.idle": "2024-10-18T05:16:43.641910Z",
+     "shell.execute_reply": "2024-10-18T05:16:43.641266Z"
     }
    },
    "outputs": [
@@ -1866,7 +1880,7 @@
       "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iexcitoncl\r\n",
@@ -1919,7 +1933,7 @@
      "text": [
       "\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2024-10-17 0:48:26 Evaluating pair 0 [0:2]\r\n",
+      "T00 ERR ... 2024-10-18 5:16:42 Evaluating pair 0 [0:2]\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job"
@@ -1970,10 +1984,10 @@
    "execution_count": 23,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:48:27.949865Z",
-     "iopub.status.busy": "2024-10-17T00:48:27.949477Z",
-     "iopub.status.idle": "2024-10-17T00:48:29.421565Z",
-     "shell.execute_reply": "2024-10-17T00:48:29.421024Z"
+     "iopub.execute_input": "2024-10-18T05:16:43.644989Z",
+     "iopub.status.busy": "2024-10-18T05:16:43.644525Z",
+     "iopub.status.idle": "2024-10-18T05:16:45.080218Z",
+     "shell.execute_reply": "2024-10-18T05:16:45.079584Z"
     }
    },
    "outputs": [
@@ -1988,7 +2002,7 @@
       "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iexcitoncl\r\n",
@@ -2006,13 +2020,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      ".... \r\n"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
+      ".... \r\n",
       "... iexcitoncl "
      ]
     },
@@ -2051,10 +2059,10 @@
    "execution_count": 24,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:48:29.424382Z",
-     "iopub.status.busy": "2024-10-17T00:48:29.424176Z",
-     "iopub.status.idle": "2024-10-17T00:48:30.212747Z",
-     "shell.execute_reply": "2024-10-17T00:48:30.212145Z"
+     "iopub.execute_input": "2024-10-18T05:16:45.083577Z",
+     "iopub.status.busy": "2024-10-18T05:16:45.083187Z",
+     "iopub.status.idle": "2024-10-18T05:16:45.863210Z",
+     "shell.execute_reply": "2024-10-18T05:16:45.862685Z"
     }
    },
    "outputs": [
@@ -2069,7 +2077,7 @@
       "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... ianalyze\r\n",
@@ -2122,10 +2130,10 @@
    "execution_count": 25,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:48:30.215634Z",
-     "iopub.status.busy": "2024-10-17T00:48:30.215444Z",
-     "iopub.status.idle": "2024-10-17T00:48:30.326708Z",
-     "shell.execute_reply": "2024-10-17T00:48:30.326107Z"
+     "iopub.execute_input": "2024-10-18T05:16:45.866042Z",
+     "iopub.status.busy": "2024-10-18T05:16:45.865674Z",
+     "iopub.status.idle": "2024-10-18T05:16:45.976837Z",
+     "shell.execute_reply": "2024-10-18T05:16:45.976255Z"
     }
    },
    "outputs": [
@@ -2196,10 +2204,10 @@
    "execution_count": 26,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:48:30.329540Z",
-     "iopub.status.busy": "2024-10-17T00:48:30.329149Z",
-     "iopub.status.idle": "2024-10-17T00:48:31.219630Z",
-     "shell.execute_reply": "2024-10-17T00:48:31.219098Z"
+     "iopub.execute_input": "2024-10-18T05:16:45.979721Z",
+     "iopub.status.busy": "2024-10-18T05:16:45.979416Z",
+     "iopub.status.idle": "2024-10-18T05:16:46.859523Z",
+     "shell.execute_reply": "2024-10-18T05:16:46.858950Z"
     }
    },
    "outputs": [
@@ -2214,7 +2222,7 @@
       "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -2269,10 +2277,10 @@
    "execution_count": 27,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:48:31.222432Z",
-     "iopub.status.busy": "2024-10-17T00:48:31.222232Z",
-     "iopub.status.idle": "2024-10-17T00:49:11.504249Z",
-     "shell.execute_reply": "2024-10-17T00:49:11.503648Z"
+     "iopub.execute_input": "2024-10-18T05:16:46.862525Z",
+     "iopub.status.busy": "2024-10-18T05:16:46.862164Z",
+     "iopub.status.idle": "2024-10-18T05:17:27.036694Z",
+     "shell.execute_reply": "2024-10-18T05:17:27.036126Z"
     }
    },
    "outputs": [
@@ -2287,7 +2295,7 @@
       "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -2305,19 +2313,16 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      ".... \r\n",
-      "... qmmm \r\n",
-      "MST ERR Job file = 'qmmm_jobs.xml', cache size =  8\r\n",
-      "MST ERR Initialize jobs from qmmm_jobs.xml"
+      ".... \r\n"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "\r\n",
-      "MST ERR Registered 3000 jobs.\r\n",
-      "T00 ERR ... Requesting next job"
+      "... qmmm \r\n",
+      "MST ERR Job file = 'qmmm_jobs.xml', cache size =  8\r\n",
+      "MST ERR Initialize jobs from qmmm_jobs.xml"
      ]
     },
     {
@@ -2325,7 +2330,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... Assign jobs from stack"
+      "MST ERR Registered 3000 jobs.\r\n",
+      "T00 ERR ... Requesting next job"
      ]
     },
     {
@@ -2333,7 +2339,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... Next job: ID = 0=> [ 0%] "
+      "T00 ERR ... Assign jobs from stack"
      ]
     },
     {
@@ -2341,30 +2347,38 @@
      "output_type": "stream",
      "text": [
       "\r\n",
+      "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]= -1.40701e+14\r\n",
+      "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -1.3974e+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 ... 2024-10-17 0:48:32 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
-      "T00 ERR ... 2024-10-17 0:48:32 --Inter Region SCF Iteration 1 of 50\r\n",
-      "T00 ERR ... 2024-10-17 0:48:32 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-10-17 0:48:32 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:32 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:16:48 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
+      "T00 ERR ... 2024-10-18 5:16:48 --Inter Region SCF Iteration 1 of 50\r\n",
+      "T00 ERR ... 2024-10-18 5:16:48 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:16:48 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:16:48 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-10-17 0:48:32 Using 2 threads\r\n",
-      "T00 ERR ... 2024-10-17 0:48:32 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-10-18 5:16:48 Using 2 threads\r\n",
+      "T00 ERR ... 2024-10-18 5:16:48 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 ... 2024-10-17 0:48:32 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-10-17 0:48:32 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-10-17 0:48:32 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-10-17 0:48:32 Smallest value of AOOverlap matrix is 0.0336407\r\n",
-      "T00 ERR ... 2024-10-17 0:48:32 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:48:32 Convergence Options:\r\n",
+      "T00 ERR ... 2024-10-18 5:16:48 Loaded DFT Basis Set 3-21G with 17 functions"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-10-18 5:16:48 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-10-18 5:16:48 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-10-18 5:16:48 Smallest value of AOOverlap matrix is 0.0336407\r\n",
+      "T00 ERR ... 2024-10-18 5:16:48 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:16:48 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",
@@ -2374,10 +2388,10 @@
       "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 ... 2024-10-17 0:48:32 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-10-17 0:48:32 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:48:32 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-10-17 0:48:32 1350 External sites\r\n",
+      "T00 ERR ... 2024-10-18 5:16:48 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-10-18 5:16:48 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:16:48 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-10-18 5:16:48 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",
@@ -2437,12 +2451,19 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:32 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:48:32 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-10-17 0:48:32 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-10-17 0:48:32 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-10-17 0:48:32 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-10-17 0:48:32 Calculating atom density for C"
+      "T00 ERR ... 2024-10-18 5:16:48 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:16:48 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-10-18 5:16:48 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-10-18 5:16:48 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-10-18 5:16:48 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-10-18 5:16:48 Calculating atom density for C"
      ]
     },
     {
@@ -2450,7 +2471,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:33 Calculating atom density for H"
+      "T00 ERR ... 2024-10-18 5:16:49 Calculating atom density for H"
      ]
     },
     {
@@ -2458,10 +2479,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:33 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-10-18 5:16:49 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:33 Iteration 1 of 100"
+      "T00 ERR ... 2024-10-18 5:16:49 Iteration 1 of 100"
      ]
     },
     {
@@ -2469,11 +2490,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:33 Total Energy -40.1570486273\r\n",
-      "T00 ERR ... 2024-10-17 0:48:33 DIIs error 0.219689889334\r\n",
-      "T00 ERR ... 2024-10-17 0:48:33 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.1570486273\r\n",
+      "T00 ERR ... 2024-10-18 5:16:49 DIIs error 0.219689889334\r\n",
+      "T00 ERR ... 2024-10-18 5:16:49 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:33 Iteration 2 of 100"
+      "T00 ERR ... 2024-10-18 5:16:49 Iteration 2 of 100"
      ]
     },
     {
@@ -2481,11 +2502,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:33 Total Energy -40.1929958671\r\n",
-      "T00 ERR ... 2024-10-17 0:48:33 DIIs error 0.128777833988\r\n",
-      "T00 ERR ... 2024-10-17 0:48:33 Delta Etot -0.0359472398464\r\n",
+      "T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.1929958671\r\n",
+      "T00 ERR ... 2024-10-18 5:16:49 DIIs error 0.128777833988\r\n",
+      "T00 ERR ... 2024-10-18 5:16:49 Delta Etot -0.0359472398464\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:33 Iteration 3 of 100"
+      "T00 ERR ... 2024-10-18 5:16:49 Iteration 3 of 100"
      ]
     },
     {
@@ -2493,11 +2514,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:33 Total Energy -40.209483865\r\n",
-      "T00 ERR ... 2024-10-17 0:48:33 DIIs error 0.0793411431108\r\n",
-      "T00 ERR ... 2024-10-17 0:48:33 Delta Etot -0.0164879978921\r\n",
+      "T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.209483865\r\n",
+      "T00 ERR ... 2024-10-18 5:16:49 DIIs error 0.0793411431108\r\n",
+      "T00 ERR ... 2024-10-18 5:16:49 Delta Etot -0.0164879978921\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:33 Iteration 4 of 100"
+      "T00 ERR ... 2024-10-18 5:16:49 Iteration 4 of 100"
      ]
     },
     {
@@ -2505,11 +2526,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:33 Total Energy -40.2401676261\r\n",
-      "T00 ERR ... 2024-10-17 0:48:33 DIIs error 0.0296047735871\r\n",
-      "T00 ERR ... 2024-10-17 0:48:33 Delta Etot -0.03068376106\r\n",
+      "T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.2401676261\r\n",
+      "T00 ERR ... 2024-10-18 5:16:49 DIIs error 0.0296047735871\r\n",
+      "T00 ERR ... 2024-10-18 5:16:49 Delta Etot -0.03068376106\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:33 Iteration 5 of 100"
+      "T00 ERR ... 2024-10-18 5:16:49 Iteration 5 of 100"
      ]
     },
     {
@@ -2517,11 +2538,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Total Energy -40.24006075\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 DIIs error 0.0311802824608\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Delta Etot 0.00010687603767\r\n",
+      "T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.24006075\r\n",
+      "T00 ERR ... 2024-10-18 5:16:49 DIIs error 0.0311802824608\r\n",
+      "T00 ERR ... 2024-10-18 5:16:49 Delta Etot 0.000106876037705\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Iteration 6 of 100"
+      "T00 ERR ... 2024-10-18 5:16:49 Iteration 6 of 100"
      ]
     },
     {
@@ -2529,11 +2550,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Total Energy -40.2424135955\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 DIIs error 0.000315586011665\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Delta Etot -0.00235284545865\r\n",
+      "T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.2424135955\r\n",
+      "T00 ERR ... 2024-10-18 5:16:49 DIIs error 0.000315586011698\r\n",
+      "T00 ERR ... 2024-10-18 5:16:49 Delta Etot -0.00235284545865\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Iteration 7 of 100"
+      "T00 ERR ... 2024-10-18 5:16:49 Iteration 7 of 100"
      ]
     },
     {
@@ -2541,11 +2562,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Total Energy -40.2424138448\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 DIIs error 2.08700287241e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Delta Etot -2.4928542075e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.2424138448\r\n",
+      "T00 ERR ... 2024-10-18 5:16:49 DIIs error 2.08700286904e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:16:49 Delta Etot -2.49285491805e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Iteration 8 of 100"
+      "T00 ERR ... 2024-10-18 5:16:49 Iteration 8 of 100"
      ]
     },
     {
@@ -2553,11 +2574,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Total Energy -40.242413845\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 DIIs error 1.08550543422e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Delta Etot -2.6223290206e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.242413845\r\n",
+      "T00 ERR ... 2024-10-18 5:16:49 DIIs error 1.08550543074e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:16:49 Delta Etot -2.62240007487e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Iteration 9 of 100"
+      "T00 ERR ... 2024-10-18 5:16:49 Iteration 9 of 100"
      ]
     },
     {
@@ -2565,11 +2586,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Total Energy -40.2424138454\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 DIIs error 3.00317800074e-06\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Delta Etot -4.09798417422e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:16:49 Total Energy -40.2424138454\r\n",
+      "T00 ERR ... 2024-10-18 5:16:49 DIIs error 3.00317794354e-06\r\n",
+      "T00 ERR ... 2024-10-18 5:16:49 Delta Etot -4.09734468576e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Iteration 10 of 100"
+      "T00 ERR ... 2024-10-18 5:16:49 Iteration 10 of 100"
      ]
     },
     {
@@ -2577,11 +2598,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 DIIs error 8.25971399901e-07\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Delta Etot -3.22373239214e-11\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 DIIs error 8.25971390095e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 Delta Etot -3.22657456309e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Iteration 11 of 100"
+      "T00 ERR ... 2024-10-18 5:16:50 Iteration 11 of 100"
      ]
     },
     {
@@ -2589,13 +2610,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 DIIs error 1.31690164657e-09\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Delta Etot -2.57927013081e-12\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Total Energy has converged to -2.57927013e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31690165e-09\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Final Single Point Energy -40.2424138455 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Final Local Exc contribution -5.18435611699 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Final Non Local Ex contribution -1.63928269767 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 DIIs error 1.31691730638e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 Delta Etot -2.55084842138e-12\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 Total Energy has converged to -2.55084842e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31691731e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 Final Single Point Energy -40.2424138455 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 Final Local Exc contribution -5.18435611699 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 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",
@@ -2615,23 +2636,14 @@
       "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 ... 2024-10-17 0:48:34 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.00699744426794\r\n",
       "\t\t dy=0.00987002179615\r\n",
       "\t\t dz=-0.00920995433495\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 DFT calculation took 1.814000278 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Evaluating interaction between polarregion 1 and qmregion 0"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Starting Solving for classical polarization with 1380 degrees of freedom."
+      "T00 ERR ... 2024-10-18 5:16:50 DFT calculation took 1.805237314 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 Evaluating interaction between polarregion 1 and qmregion 0"
      ]
     },
     {
@@ -2639,12 +2651,14 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 CG: #iterations: 6, estimated error: 2.00536304568e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 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 ... 2024-10-17 0:48:34 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Writing checkpoint to checkpoint_iter_1.hdf5"
+      "T00 ERR ... 2024-10-18 5:16:50 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 Writing checkpoint to checkpoint_iter_1.hdf5"
      ]
     },
     {
@@ -2653,23 +2667,21 @@
      "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 ... 2024-10-17 0:48:34 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 --Total Energy all regions -40.24211367\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 --Inter Region SCF Iteration 2 of 50\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 --Total Energy all regions -40.24211367\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 --Inter Region SCF Iteration 2 of 50\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Using 2 threads\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 Using 2 threads\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 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 ... 2024-10-17 0:48:34 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Loaded AUX Basis Set aux-def2-svp with 104 functions"
+      "T00 ERR ...   H   +29.6200 +0.7500 +6.2000"
      ]
     },
     {
@@ -2677,10 +2689,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Convergence Options:\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 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",
@@ -2690,10 +2704,10 @@
       "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 ... 2024-10-17 0:48:34 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-10-17 0:48:34 1350 External sites\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 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",
@@ -2753,10 +2767,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:35 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:48:35 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-10-17 0:48:35 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-10-17 0:48:35 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-10-18 5:16:50 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 Using hybrid functional with alpha=0.25"
      ]
     },
     {
@@ -2764,8 +2777,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:35 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-10-17 0:48:35 Calculating atom density for C"
+      "T00 ERR ... 2024-10-18 5:16:50 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-10-18 5:16:50 Calculating atom density for C"
      ]
     },
     {
@@ -2773,7 +2787,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:35 Calculating atom density for H"
+      "T00 ERR ... 2024-10-18 5:16:51 Calculating atom density for H"
      ]
     },
     {
@@ -2781,10 +2795,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:35 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-10-18 5:16:51 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:35 Iteration 1 of 100"
+      "T00 ERR ... 2024-10-18 5:16:51 Iteration 1 of 100"
      ]
     },
     {
@@ -2792,11 +2806,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:35 Total Energy -40.1612611508\r\n",
-      "T00 ERR ... 2024-10-17 0:48:35 DIIs error 0.219710694807\r\n",
-      "T00 ERR ... 2024-10-17 0:48:35 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-10-18 5:16:51 Total Energy -40.1612611508\r\n",
+      "T00 ERR ... 2024-10-18 5:16:51 DIIs error 0.219710694807\r\n",
+      "T00 ERR ... 2024-10-18 5:16:51 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:35 Iteration 2 of 100"
+      "T00 ERR ... 2024-10-18 5:16:51 Iteration 2 of 100"
      ]
     },
     {
@@ -2804,11 +2818,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.1972265256\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 DIIs error 0.128786956338\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Delta Etot -0.0359653748476\r\n",
+      "T00 ERR ... 2024-10-18 5:16:51 Total Energy -40.1972265256\r\n",
+      "T00 ERR ... 2024-10-18 5:16:51 DIIs error 0.128786956338\r\n",
+      "T00 ERR ... 2024-10-18 5:16:51 Delta Etot -0.0359653748476\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Iteration 3 of 100"
+      "T00 ERR ... 2024-10-18 5:16:51 Iteration 3 of 100"
      ]
     },
     {
@@ -2816,11 +2830,18 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2137233083\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 DIIs error 0.0793434828999\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Delta Etot -0.0164967826908\r\n",
+      "T00 ERR ... 2024-10-18 5:16:51 Total Energy -40.2137233083"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-10-18 5:16:51 DIIs error 0.0793434828999\r\n",
+      "T00 ERR ... 2024-10-18 5:16:51 Delta Etot -0.0164967826907\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Iteration 4 of 100"
+      "T00 ERR ... 2024-10-18 5:16:51 Iteration 4 of 100"
      ]
     },
     {
@@ -2828,11 +2849,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2444216105\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 DIIs error 0.0296179574865\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Delta Etot -0.0306983021702\r\n",
+      "T00 ERR ... 2024-10-18 5:16:51 Total Energy -40.2444216105\r\n",
+      "T00 ERR ... 2024-10-18 5:16:51 DIIs error 0.0296179574865\r\n",
+      "T00 ERR ... 2024-10-18 5:16:51 Delta Etot -0.0306983021702\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Iteration 5 of 100"
+      "T00 ERR ... 2024-10-18 5:16:51 Iteration 5 of 100"
      ]
     },
     {
@@ -2840,11 +2861,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2443154623\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 DIIs error 0.0311898024755\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Delta Etot 0.000106148163283\r\n",
+      "T00 ERR ... 2024-10-18 5:16:51 Total Energy -40.2443154623\r\n",
+      "T00 ERR ... 2024-10-18 5:16:51 DIIs error 0.0311898024755\r\n",
+      "T00 ERR ... 2024-10-18 5:16:51 Delta Etot 0.000106148163297\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Iteration 6 of 100"
+      "T00 ERR ... 2024-10-18 5:16:51 Iteration 6 of 100"
      ]
     },
     {
@@ -2852,11 +2873,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2466692301\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 DIIs error 0.000313153880558\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Delta Etot -0.00235376778972\r\n",
+      "T00 ERR ... 2024-10-18 5:16:51 Total Energy -40.2466692301\r\n",
+      "T00 ERR ... 2024-10-18 5:16:51 DIIs error 0.000313153880633\r\n",
+      "T00 ERR ... 2024-10-18 5:16:51 Delta Etot -0.00235376778966\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Iteration 7 of 100"
+      "T00 ERR ... 2024-10-18 5:16:51 Iteration 7 of 100"
      ]
     },
     {
@@ -2864,11 +2885,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2466694754\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 DIIs error 2.08661333623e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Delta Etot -2.4532625531e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Total Energy -40.2466694754\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 DIIs error 2.08661333252e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Delta Etot -2.45326262416e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Iteration 8 of 100"
+      "T00 ERR ... 2024-10-18 5:16:52 Iteration 8 of 100"
      ]
     },
     {
@@ -2876,11 +2897,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2466694757\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 DIIs error 1.08473658677e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Delta Etot -2.62843968812e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Total Energy -40.2466694757\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 DIIs error 1.0847365852e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Delta Etot -2.62900812231e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Iteration 9 of 100"
+      "T00 ERR ... 2024-10-18 5:16:52 Iteration 9 of 100"
      ]
     },
     {
@@ -2888,11 +2909,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2466694761\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 DIIs error 3.00633340908e-06\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Delta Etot -4.08725497891e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Total Energy -40.2466694761\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 DIIs error 3.0063333776e-06\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Delta Etot -4.08824973874e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Iteration 10 of 100"
+      "T00 ERR ... 2024-10-18 5:16:52 Iteration 10 of 100"
      ]
     },
     {
@@ -2900,11 +2921,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2466694761\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 DIIs error 8.27826947985e-07\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Delta Etot -3.25641735799e-11\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Total Energy -40.2466694761\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 DIIs error 8.27826923115e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Delta Etot -3.2507330161e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Iteration 11 of 100"
+      "T00 ERR ... 2024-10-18 5:16:52 Iteration 11 of 100"
      ]
     },
     {
@@ -2912,13 +2933,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Total Energy -40.2466694761\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 DIIs error 1.32055497061e-09\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Delta Etot -2.48689957516e-12\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Total Energy has converged to -2.48689958e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32055497e-09\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Final Single Point Energy -40.2466694761 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Final Local Exc contribution -5.18438664646 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Final Non Local Ex contribution -1.63929070408 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Total Energy -40.2466694761\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 DIIs error 1.32054366415e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Delta Etot -2.44426701101e-12\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Total Energy has converged to -2.44426701e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32054366e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Final Single Point Energy -40.2466694761 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Final Local Exc contribution -5.18438664646 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 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",
@@ -2938,14 +2959,14 @@
       "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 ... 2024-10-17 0:48:36 Electric Dipole is[e*bohr]:\r\n",
-      "\t\t dx=0.00685376198586\r\n",
-      "\t\t dy=0.00923445963331\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Electric Dipole is[e*bohr]:\r\n",
+      "\t\t dx=0.00685376198585\r\n",
+      "\t\t dy=0.00923445963329\r\n",
       "\t\t dz=-0.00815833189802\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 DFT calculation took 1.818596979 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:36 Evaluating interaction between polarregion 1 and qmregion 0"
+      "T00 ERR ... 2024-10-18 5:16:52 DFT calculation took 1.802814071 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Evaluating interaction between polarregion 1 and qmregion 0"
      ]
     },
     {
@@ -2953,14 +2974,14 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:37 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-10-17 0:48:37 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:37 CG: #iterations: 2, estimated error: 3.22550455168e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 CG: #iterations: 2, estimated error: 3.22550455169e-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 ... 2024-10-17 0:48:37 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-10-17 0:48:37 Writing checkpoint to checkpoint_iter_2.hdf5"
+      "T00 ERR ... 2024-10-18 5:16:52 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Writing checkpoint to checkpoint_iter_2.hdf5"
      ]
     },
     {
@@ -2969,21 +2990,22 @@
      "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 ... 2024-10-17 0:48:37 Region:polarregion 1 is converged deltaE=1.091127553e-07\r\n",
-      "T00 ERR ... 2024-10-17 0:48:37 --Total Energy all regions -40.24636919\r\n",
-      "T00 ERR ... 2024-10-17 0:48:37 --Inter Region SCF Iteration 3 of 50\r\n",
-      "T00 ERR ... 2024-10-17 0:48:37 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-10-17 0:48:37 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:37 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Region:polarregion 1 is converged deltaE=1.091127553e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 --Total Energy all regions -40.24636919\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 --Inter Region SCF Iteration 3 of 50\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-10-17 0:48:37 Using 2 threads\r\n",
-      "T00 ERR ... 2024-10-17 0:48:37 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Using 2 threads\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 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"
+      "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Loaded DFT Basis Set 3-21G with 17 functions"
      ]
     },
     {
@@ -2991,12 +3013,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:37 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-10-17 0:48:37 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-10-17 0:48:37 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-10-17 0:48:37 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-10-17 0:48:37 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:48:37 Convergence Options:\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 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",
@@ -3006,10 +3027,10 @@
       "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 ... 2024-10-17 0:48:37 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-10-17 0:48:37 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:48:37 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-10-17 0:48:37 1350 External sites\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 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   +0.0023 -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",
@@ -3069,9 +3090,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:37 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:48:37 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-10-17 0:48:37 Using hybrid functional with alpha=0.25"
+      "T00 ERR ... 2024-10-18 5:16:52 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -3079,9 +3101,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:37 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-10-17 0:48:37 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-10-17 0:48:37 Calculating atom density for C"
+      "T00 ERR ... 2024-10-18 5:16:52 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-10-18 5:16:52 Calculating atom density for C"
      ]
     },
     {
@@ -3089,7 +3110,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Calculating atom density for H"
+      "T00 ERR ... 2024-10-18 5:16:53 Calculating atom density for H"
      ]
     },
     {
@@ -3097,10 +3118,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-10-18 5:16:53 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Iteration 1 of 100"
+      "T00 ERR ... 2024-10-18 5:16:53 Iteration 1 of 100"
      ]
     },
     {
@@ -3108,11 +3129,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.1612759261\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 DIIs error 0.219710748579\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-10-18 5:16:53 Total Energy -40.1612759261\r\n",
+      "T00 ERR ... 2024-10-18 5:16:53 DIIs error 0.219710748579\r\n",
+      "T00 ERR ... 2024-10-18 5:16:53 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Iteration 2 of 100"
+      "T00 ERR ... 2024-10-18 5:16:53 Iteration 2 of 100"
      ]
     },
     {
@@ -3120,11 +3141,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.197241349\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 DIIs error 0.128786978886\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Delta Etot -0.0359654229423\r\n",
+      "T00 ERR ... 2024-10-18 5:16:53 Total Energy -40.197241349\r\n",
+      "T00 ERR ... 2024-10-18 5:16:53 DIIs error 0.128786978886\r\n",
+      "T00 ERR ... 2024-10-18 5:16:53 Delta Etot -0.0359654229422\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Iteration 3 of 100"
+      "T00 ERR ... 2024-10-18 5:16:53 Iteration 3 of 100"
      ]
     },
     {
@@ -3132,11 +3153,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.2137381549\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 DIIs error 0.079343488077\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Delta Etot -0.0164968058627\r\n",
+      "T00 ERR ... 2024-10-18 5:16:53 Total Energy -40.2137381549\r\n",
+      "T00 ERR ... 2024-10-18 5:16:53 DIIs error 0.079343488077\r\n",
+      "T00 ERR ... 2024-10-18 5:16:53 Delta Etot -0.0164968058628\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Iteration 4 of 100"
+      "T00 ERR ... 2024-10-18 5:16:53 Iteration 4 of 100"
      ]
     },
     {
@@ -3144,11 +3165,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.2444364958\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 DIIs error 0.0296179019705\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Delta Etot -0.030698340932\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 Total Energy -40.2444364958\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 DIIs error 0.0296179019705\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 Delta Etot -0.030698340932\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Iteration 5 of 100"
+      "T00 ERR ... 2024-10-18 5:16:54 Iteration 5 of 100"
      ]
     },
     {
@@ -3156,11 +3177,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.2443303494\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 DIIs error 0.0311897389336\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Delta Etot 0.000106146392646\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 Total Energy -40.2443303494\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 DIIs error 0.0311897389336\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 Delta Etot 0.000106146392682\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Iteration 6 of 100"
+      "T00 ERR ... 2024-10-18 5:16:54 Iteration 6 of 100"
      ]
     },
     {
@@ -3168,11 +3189,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.2466841197\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 DIIs error 0.000313148403345\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Delta Etot -0.00235377025962\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 Total Energy -40.2466841197\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 DIIs error 0.000313148403355\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 Delta Etot -0.00235377025959\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Iteration 7 of 100"
+      "T00 ERR ... 2024-10-18 5:16:54 Iteration 7 of 100"
      ]
     },
     {
@@ -3180,11 +3201,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.246684365\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 DIIs error 2.0866117055e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Delta Etot -2.45316719827e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 Total Energy -40.246684365\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 DIIs error 2.08661170716e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 Delta Etot -2.45316741143e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Iteration 8 of 100"
+      "T00 ERR ... 2024-10-18 5:16:54 Iteration 8 of 100"
      ]
     },
     {
@@ -3192,11 +3213,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.2466843652\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 DIIs error 1.08473724825e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Delta Etot -2.62801336248e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 Total Energy -40.2466843652\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 DIIs error 1.08473724927e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 Delta Etot -2.62815547103e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Iteration 9 of 100"
+      "T00 ERR ... 2024-10-18 5:16:54 Iteration 9 of 100"
      ]
     },
     {
@@ -3204,11 +3225,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.2466843657\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 DIIs error 3.0065768842e-06\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Delta Etot -4.08874711866e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 Total Energy -40.2466843657\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 DIIs error 3.00657688583e-06\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 Delta Etot -4.08867606438e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Iteration 10 of 100"
+      "T00 ERR ... 2024-10-18 5:16:54 Iteration 10 of 100"
      ]
     },
     {
@@ -3216,11 +3237,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.2466843657\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 DIIs error 8.27926690247e-07\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Delta Etot -3.24718030242e-11\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 Total Energy -40.2466843657\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 DIIs error 8.27926688028e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 Delta Etot -3.24646975969e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Iteration 11 of 100"
+      "T00 ERR ... 2024-10-18 5:16:54 Iteration 11 of 100"
      ]
     },
     {
@@ -3228,13 +3249,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Total Energy -40.2466843657\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 DIIs error 1.32048276618e-09\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Delta Etot -2.45847786573e-12\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Total Energy has converged to -2.45847787e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32048277e-09\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Final Single Point Energy -40.2466843657 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Final Local Exc contribution -5.18438673299 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Final Non Local Ex contribution -1.6392907273 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 Total Energy -40.2466843657\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 DIIs error 1.32046463086e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 Delta Etot -2.42295072894e-12\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 Total Energy has converged to -2.42295073e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32046463e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 Final Single Point Energy -40.2466843657 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 Final Local Exc contribution -5.18438673299 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 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",
@@ -3254,14 +3275,14 @@
       "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 ... 2024-10-17 0:48:38 Electric Dipole is[e*bohr]:\r\n",
-      "\t\t dx=0.00684943426421\r\n",
-      "\t\t dy=0.00921442548663\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 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 ... 2024-10-17 0:48:38 DFT calculation took 1.813859806 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:38 Evaluating interaction between polarregion 1 and qmregion 0"
+      "T00 ERR ... 2024-10-18 5:16:54 DFT calculation took 1.819603394 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 Evaluating interaction between polarregion 1 and qmregion 0"
      ]
     },
     {
@@ -3269,14 +3290,14 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:39 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-10-17 0:48:39 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:39 CG: #iterations: 0, estimated error: 1.83589513054e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 CG: #iterations: 0, estimated error: 1.83589513004e-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 ... 2024-10-17 0:48:39 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-10-17 0:48:39 Writing checkpoint to checkpoint_iter_3.hdf5"
+      "T00 ERR ... 2024-10-18 5:16:54 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 Writing checkpoint to checkpoint_iter_3.hdf5"
      ]
     },
     {
@@ -3284,10 +3305,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ...  Region:qmregion 0 is converged deltaE=-1.488956953e-05 RMS Dmat=2.039532387e-06 MaxDmat=1.056655172e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:48:39 Region:polarregion 1 is converged deltaE=2.832850552e-12\r\n",
-      "T00 ERR ... 2024-10-17 0:48:39 --Total Energy all regions -40.24638408\r\n",
-      "T00 ERR ... 2024-10-17 0:48:39 Job converged after 3 iterations.\r\n",
+      "T00 ERR ...  Region:qmregion 0 is converged deltaE=-1.488956949e-05 RMS Dmat=2.039532386e-06 MaxDmat=1.056655171e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 Region:polarregion 1 is converged deltaE=2.832842244e-12\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 --Total Energy all regions -40.24638408\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 Job converged after 3 iterations.\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -3305,26 +3326,26 @@
       "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 ... 2024-10-17 0:48:39 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n",
-      "T00 ERR ... 2024-10-17 0:48:39 --Inter Region SCF Iteration 1 of 50\r\n",
-      "T00 ERR ... 2024-10-17 0:48:39 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-10-17 0:48:39 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:39 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 --Inter Region SCF Iteration 1 of 50\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-10-17 0:48:39 Using 2 threads\r\n",
-      "T00 ERR ... 2024-10-17 0:48:39 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 Using 2 threads\r\n",
+      "T00 ERR ... 2024-10-18 5:16:54 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 ... 2024-10-17 0:48:39 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-10-17 0:48:39 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-10-17 0:48:39 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-10-17 0:48:39 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-10-17 0:48:39 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:48:39 Convergence Options:\r\n",
+      "T00 ERR ... 2024-10-18 5:16:55 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-10-18 5:16:55 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-10-18 5:16:55 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-10-18 5:16:55 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-10-18 5:16:55 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:16:55 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",
@@ -3334,10 +3355,10 @@
       "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 ... 2024-10-17 0:48:39 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-10-17 0:48:39 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:48:39 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-10-17 0:48:39 1350 External sites\r\n",
+      "T00 ERR ... 2024-10-18 5:16:55 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-10-18 5:16:55 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:16:55 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-10-18 5:16:55 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",
@@ -3397,12 +3418,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:39 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:48:39 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-10-17 0:48:39 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-10-17 0:48:39 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-10-17 0:48:39 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-10-17 0:48:39 Calculating atom density for C"
+      "T00 ERR ... 2024-10-18 5:16:55 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:16:55 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-10-18 5:16:55 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-10-18 5:16:55 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-10-18 5:16:55 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-10-18 5:16:55 Calculating atom density for C"
      ]
     },
     {
@@ -3410,7 +3431,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 Calculating atom density for H"
+      "T00 ERR ... 2024-10-18 5:16:55 Calculating atom density for H"
      ]
     },
     {
@@ -3418,10 +3439,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-10-18 5:16:55 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 Iteration 1 of 100"
+      "T00 ERR ... 2024-10-18 5:16:55 Iteration 1 of 100"
      ]
     },
     {
@@ -3429,11 +3450,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 Total Energy -40.1570486273\r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 DIIs error 0.219689889334\r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.1570486273\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 DIIs error 0.219689889334\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 Iteration 2 of 100"
+      "T00 ERR ... 2024-10-18 5:16:56 Iteration 2 of 100"
      ]
     },
     {
@@ -3441,11 +3462,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 Total Energy -40.1929958671\r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 DIIs error 0.128777833988\r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 Delta Etot -0.0359472398464\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.1929958671\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 DIIs error 0.128777833988\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Delta Etot -0.0359472398464\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 Iteration 3 of 100"
+      "T00 ERR ... 2024-10-18 5:16:56 Iteration 3 of 100"
      ]
     },
     {
@@ -3453,19 +3474,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 Total Energy -40.209483865\r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 DIIs error 0.0793411431108\r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 Delta Etot -0.016487997892\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.209483865\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 DIIs error 0.0793411431108\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Delta Etot -0.0164879978921\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 Iteration 4 of 100"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 Total Energy -40.2401676261"
+      "T00 ERR ... 2024-10-18 5:16:56 Iteration 4 of 100"
      ]
     },
     {
@@ -3473,10 +3486,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 DIIs error 0.0296047735871\r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 Delta Etot -0.03068376106\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.2401676261\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 DIIs error 0.0296047735871\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Delta Etot -0.03068376106\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 Iteration 5 of 100"
+      "T00 ERR ... 2024-10-18 5:16:56 Iteration 5 of 100"
      ]
     },
     {
@@ -3484,11 +3498,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 Total Energy -40.24006075\r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 DIIs error 0.0311802824608\r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 Delta Etot 0.000106876037727\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.24006075\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 DIIs error 0.0311802824608\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Delta Etot 0.000106876037691\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 Iteration 6 of 100"
+      "T00 ERR ... 2024-10-18 5:16:56 Iteration 6 of 100"
      ]
     },
     {
@@ -3496,11 +3510,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 Total Energy -40.2424135955\r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 DIIs error 0.000315586011701\r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 Delta Etot -0.00235284545876\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.2424135955\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 DIIs error 0.000315586011746\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Delta Etot -0.00235284545865\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 Iteration 7 of 100"
+      "T00 ERR ... 2024-10-18 5:16:56 Iteration 7 of 100"
      ]
     },
     {
@@ -3508,11 +3522,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 Total Energy -40.2424138448\r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 DIIs error 2.08700287239e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 Delta Etot -2.49285427856e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.2424138448\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 DIIs error 2.08700287062e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Delta Etot -2.49285470488e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 Iteration 8 of 100"
+      "T00 ERR ... 2024-10-18 5:16:56 Iteration 8 of 100"
      ]
     },
     {
@@ -3520,11 +3534,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 Total Energy -40.242413845\r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 DIIs error 1.08550543445e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 Delta Etot -2.62183164068e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.242413845\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 DIIs error 1.08550543267e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Delta Etot -2.62218691205e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:40 Iteration 9 of 100"
+      "T00 ERR ... 2024-10-18 5:16:56 Iteration 9 of 100"
      ]
     },
     {
@@ -3532,11 +3546,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Total Energy -40.2424138454\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 DIIs error 3.00317796864e-06\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Delta Etot -4.09769995713e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.2424138454\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 DIIs error 3.00317797755e-06\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Delta Etot -4.0977710114e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Iteration 10 of 100"
+      "T00 ERR ... 2024-10-18 5:16:56 Iteration 10 of 100"
      ]
     },
     {
@@ -3544,11 +3558,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 DIIs error 8.25971400528e-07\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Delta Etot -3.22586402035e-11\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 DIIs error 8.25971365284e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Delta Etot -3.22160076394e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Iteration 11 of 100"
+      "T00 ERR ... 2024-10-18 5:16:56 Iteration 11 of 100"
      ]
     },
     {
@@ -3556,13 +3570,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 DIIs error 1.31692411458e-09\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Delta Etot -2.58637555817e-12\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Total Energy has converged to -2.58637556e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692411e-09\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Final Single Point Energy -40.2424138455 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Final Local Exc contribution -5.18435611699 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Final Non Local Ex contribution -1.63928269767 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 DIIs error 1.31692104039e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Delta Etot -2.59348098552e-12\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Total Energy has converged to -2.59348099e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692104e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Final Single Point Energy -40.2424138455 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Final Local Exc contribution -5.18435611699 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 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",
@@ -3582,24 +3596,17 @@
       "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 ... 2024-10-17 0:48:41 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.00699744426793\r\n",
-      "\t\t dy=0.00987002179615\r\n",
+      "\t\t dy=0.00987002179614\r\n",
       "\t\t dz=-0.00920995433495\r\n",
-      "T00 ERR ... Writing result to temp.orb"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 DFT calculation took 1.802020553 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... Writing result to temp.orb\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 DFT calculation took 1.820912968 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 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",
@@ -3614,22 +3621,21 @@
       "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 ... 2024-10-17 0:48:41 Using 2 threads\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Using 2 threads\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 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 ... 2024-10-17 0:48:41 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-10-18 5:16:56 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Calculated Mmn_beta (3-center-repulsion x orbitals)  "
      ]
     },
     {
@@ -3637,10 +3643,18 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Scissor shifting DFT energies by: 0 Hrt"
+      "T00 ERR ... 2024-10-18 5:16:56 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Scissor shifting DFT energies by: 0 Hrt"
      ]
     },
     {
@@ -3667,8 +3681,8 @@
       "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 ... 2024-10-17 0:48:41 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 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",
@@ -3687,23 +3701,23 @@
       "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 ... 2024-10-17 0:48:41 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 GW calculation took 0.131327808 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 DPR Correction\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41    0           20 \t 1.31e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41    1           35 \t 1.50e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41    2           50 \t 8.18e-04 \t 20.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41    3           61 \t 7.36e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41- Davidson ran for 0.007712846secs.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 GW calculation took 0.12958154 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 DPR Correction\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56    0           20 \t 1.31e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56    1           35 \t 1.50e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56    2           50 \t 8.18e-04 \t 20.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56    3           61 \t 7.36e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56- Davidson ran for 0.007517517secs.\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 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",
@@ -3726,23 +3740,23 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   10 Omega = +14.350510850863 eV  lamdba = +86.41 nm  = +22.8512  = -8.5007\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 DPR Correction\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41    0           20 \t 1.27e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41    1           35 \t 1.28e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41    2           50 \t 9.49e-04 \t 50.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41    3           60 \t 3.43e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41- Davidson ran for 0.007795591secs.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 DPR Correction\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56    0           20 \t 1.27e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56    1           35 \t 1.28e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56    2           50 \t 9.49e-04 \t 50.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56    3           60 \t 3.43e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56- Davidson ran for 0.007751747secs.\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 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 ...   S =    1 Omega = +13.885549497859 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",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 99.6%\r\n",
       "T00 ERR ... \r\n",
@@ -3765,24 +3779,31 @@
       "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 ...            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 ...            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 ...            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 = +16.009228355992 eV  lamdba = +77.46 nm  = +23.1898  = +2.2410  = -9.4215\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9436 dy = -0.9034 dz = +0.5293 |d|^2 = +1.9867 f = +0.7792\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9436 dy = +0.9034 dz = -0.5293 |d|^2 = +1.9867 f = +0.7792\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 60.0%\r\n",
       "T00 ERR ... \r\n",
       "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 ... 2024-10-17 0:48:41 BSE calculation took 0.018101153 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 BSE calculation took 0.017777531 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 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 ... 2024-10-17 0:48:41 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:16:56 Evaluating interaction between polarregion 1 and qmregion 0"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
       "T00 ERR ... Next State is: s1"
      ]
     },
@@ -3791,14 +3812,14 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 CG: #iterations: 6, estimated error: 2.1616342707e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:16:57 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:16:57 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-10-18 5:16:57 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 ... 2024-10-17 0:48:41 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Writing checkpoint to checkpoint_iter_1.hdf5"
+      "T00 ERR ... 2024-10-18 5:16:57 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:16:57 Writing checkpoint to checkpoint_iter_1.hdf5"
      ]
     },
     {
@@ -3807,27 +3828,27 @@
      "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 ... 2024-10-17 0:48:41 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 --Total Energy all regions -39.73109965\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 --Inter Region SCF Iteration 2 of 50\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:16:57 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n",
+      "T00 ERR ... 2024-10-18 5:16:57 --Total Energy all regions -39.73109965\r\n",
+      "T00 ERR ... 2024-10-18 5:16:57 --Inter Region SCF Iteration 2 of 50\r\n",
+      "T00 ERR ... 2024-10-18 5:16:57 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:16:57 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:16:57 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Using 2 threads\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-10-18 5:16:57 Using 2 threads\r\n",
+      "T00 ERR ... 2024-10-18 5:16:57 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 ... 2024-10-17 0:48:41 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Convergence Options:\r\n",
+      "T00 ERR ... 2024-10-18 5:16:57 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-10-18 5:16:57 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-10-18 5:16:57 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-10-18 5:16:57 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-10-18 5:16:57 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:16:57 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",
@@ -3837,10 +3858,10 @@
       "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 ... 2024-10-17 0:48:41 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 1350 External sites\r\n",
+      "T00 ERR ... 2024-10-18 5:16:57 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-10-18 5:16:57 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:16:57 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-10-18 5:16:57 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   +0.0058 -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",
@@ -3900,12 +3921,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-10-17 0:48:41 Calculating atom density for C"
+      "T00 ERR ... 2024-10-18 5:16:57 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:16:57 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-10-18 5:16:57 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-10-18 5:16:57 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-10-18 5:16:57 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-10-18 5:16:57 Calculating atom density for C"
      ]
     },
     {
@@ -3913,7 +3934,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:42 Calculating atom density for H"
+      "T00 ERR ... 2024-10-18 5:16:58 Calculating atom density for H"
      ]
     },
     {
@@ -3921,10 +3942,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:42 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-10-18 5:16:58 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:42 Iteration 1 of 100"
+      "T00 ERR ... 2024-10-18 5:16:58 Iteration 1 of 100"
      ]
     },
     {
@@ -3932,11 +3953,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:42 Total Energy -40.14677432\r\n",
-      "T00 ERR ... 2024-10-17 0:48:42 DIIs error 0.219658442692\r\n",
-      "T00 ERR ... 2024-10-17 0:48:42 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-10-18 5:16:58 Total Energy -40.14677432\r\n",
+      "T00 ERR ... 2024-10-18 5:16:58 DIIs error 0.219658442692\r\n",
+      "T00 ERR ... 2024-10-18 5:16:58 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:42 Iteration 2 of 100"
+      "T00 ERR ... 2024-10-18 5:16:58 Iteration 2 of 100"
      ]
     },
     {
@@ -3944,11 +3965,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:42 Total Energy -40.1826940559\r\n",
-      "T00 ERR ... 2024-10-17 0:48:42 DIIs error 0.128764565669\r\n",
-      "T00 ERR ... 2024-10-17 0:48:42 Delta Etot -0.0359197359127\r\n",
+      "T00 ERR ... 2024-10-18 5:16:58 Total Energy -40.1826940559\r\n",
+      "T00 ERR ... 2024-10-18 5:16:58 DIIs error 0.128764565669\r\n",
+      "T00 ERR ... 2024-10-18 5:16:58 Delta Etot -0.0359197359127\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:42 Iteration 3 of 100"
+      "T00 ERR ... 2024-10-18 5:16:58 Iteration 3 of 100"
      ]
     },
     {
@@ -3956,11 +3977,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.1991688244\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 DIIs error 0.079338018363\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Delta Etot -0.0164747684454\r\n",
+      "T00 ERR ... 2024-10-18 5:16:58 Total Energy -40.1991688244\r\n",
+      "T00 ERR ... 2024-10-18 5:16:58 DIIs error 0.079338018363\r\n",
+      "T00 ERR ... 2024-10-18 5:16:58 Delta Etot -0.0164747684455\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Iteration 4 of 100"
+      "T00 ERR ... 2024-10-18 5:16:58 Iteration 4 of 100"
      ]
     },
     {
@@ -3968,11 +3989,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.2298305277\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 DIIs error 0.0296198858708\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Delta Etot -0.030661703319\r\n",
+      "T00 ERR ... 2024-10-18 5:16:58 Total Energy -40.2298305277\r\n",
+      "T00 ERR ... 2024-10-18 5:16:58 DIIs error 0.0296198858708\r\n",
+      "T00 ERR ... 2024-10-18 5:16:58 Delta Etot -0.030661703319\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Iteration 5 of 100"
+      "T00 ERR ... 2024-10-18 5:16:58 Iteration 5 of 100"
      ]
     },
     {
@@ -3980,11 +4001,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.2297226299\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 DIIs error 0.0311999755746\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Delta Etot 0.000107897781845\r\n",
+      "T00 ERR ... 2024-10-18 5:16:58 Total Energy -40.2297226299\r\n",
+      "T00 ERR ... 2024-10-18 5:16:58 DIIs error 0.0311999755746\r\n",
+      "T00 ERR ... 2024-10-18 5:16:58 Delta Etot 0.000107897781838\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Iteration 6 of 100"
+      "T00 ERR ... 2024-10-18 5:16:58 Iteration 6 of 100"
      ]
     },
     {
@@ -3992,11 +4013,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.232074057\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 DIIs error 0.000319005894105\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Delta Etot -0.00235142707852\r\n",
+      "T00 ERR ... 2024-10-18 5:16:58 Total Energy -40.232074057\r\n",
+      "T00 ERR ... 2024-10-18 5:16:58 DIIs error 0.000319005894105\r\n",
+      "T00 ERR ... 2024-10-18 5:16:58 Delta Etot -0.0023514270785\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Iteration 7 of 100"
+      "T00 ERR ... 2024-10-18 5:16:58 Iteration 7 of 100"
      ]
     },
     {
@@ -4004,11 +4025,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.2320743119\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 DIIs error 2.08042243881e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Delta Etot -2.54917402742e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:16:58 Total Energy -40.2320743119\r\n",
+      "T00 ERR ... 2024-10-18 5:16:58 DIIs error 2.08042243887e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:16:58 Delta Etot -2.54917381426e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Iteration 8 of 100"
+      "T00 ERR ... 2024-10-18 5:16:58 Iteration 8 of 100"
      ]
     },
     {
@@ -4016,11 +4037,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.2320743122\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 DIIs error 1.08535260352e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Delta Etot -2.55056420428e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:16:58 Total Energy -40.2320743122\r\n",
+      "T00 ERR ... 2024-10-18 5:16:58 DIIs error 1.0853526039e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:16:58 Delta Etot -2.55099052993e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Iteration 9 of 100"
+      "T00 ERR ... 2024-10-18 5:16:58 Iteration 9 of 100"
      ]
     },
     {
@@ -4028,11 +4049,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.2320743126\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 DIIs error 3.02455658612e-06\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Delta Etot -4.09151823533e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Total Energy -40.2320743126\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 DIIs error 3.02455658105e-06\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Delta Etot -4.09173139815e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Iteration 10 of 100"
+      "T00 ERR ... 2024-10-18 5:16:59 Iteration 10 of 100"
      ]
     },
     {
@@ -4040,19 +4061,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.2320743126\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 DIIs error 8.29597278942e-07\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Delta Etot -3.26920712723e-11\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Total Energy -40.2320743126\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 DIIs error 8.29597289139e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Delta Etot -3.26991766997e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Iteration 11 of 100"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Total Energy -40.2320743126"
+      "T00 ERR ... 2024-10-18 5:16:59 Iteration 11 of 100"
      ]
     },
     {
@@ -4060,12 +4073,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 DIIs error 1.36676135919e-09\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Delta Etot -2.65032440439e-12\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Total Energy has converged to -2.6503244e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36676136e-09\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Final Single Point Energy -40.2320743126 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Final Local Exc contribution -5.1843025672 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Final Non Local Ex contribution -1.63926814108 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Total Energy -40.2320743126\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 DIIs error 1.3667582009e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Delta Etot -2.6147972676e-12\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Total Energy has converged to -2.61479727e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3667582e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Final Single Point Energy -40.2320743126 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Final Local Exc contribution -5.1843025672 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 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",
@@ -4085,17 +4099,17 @@
       "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 ... 2024-10-17 0:48:43 Electric Dipole is[e*bohr]:\r\n",
-      "\t\t dx=0.0112734632169\r\n",
-      "\t\t dy=0.0290091967915\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Electric Dipole is[e*bohr]:\r\n",
+      "\t\t dx=0.011273463217\r\n",
+      "\t\t dy=0.0290091967914\r\n",
       "\t\t dz=-0.0123141534073\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 DFT calculation took 1.812391457 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 DFT calculation took 1.807837138 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 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",
@@ -4110,22 +4124,29 @@
       "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 ... 2024-10-17 0:48:43 Using 2 threads\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Using 2 threads\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 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 ... 2024-10-17 0:48:43 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-10-18 5:16:59 DFT data was created by xtp"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -4133,10 +4154,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Scissor shifting DFT energies by: 0 Hrt"
+      "T00 ERR ... 2024-10-18 5:16:59 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Scissor shifting DFT energies by: 0 Hrt"
      ]
     },
     {
@@ -4163,8 +4184,8 @@
       "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 ... 2024-10-17 0:48:43 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 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",
@@ -4183,23 +4204,23 @@
       "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 ... 2024-10-17 0:48:43 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 GW calculation took 0.131145518 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 DPR Correction\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43    1           35 \t 1.45e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43    2           50 \t 8.75e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43    3           62 \t 3.03e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43- Davidson ran for 0.007536436secs.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 GW calculation took 0.143539017 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 DPR Correction\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59    1           35 \t 1.45e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59    2           50 \t 8.75e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59    3           62 \t 3.03e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59- Davidson ran for 0.00745528secs.\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 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",
@@ -4223,21 +4244,21 @@
       "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 ... 2024-10-17 0:48:43 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 DPR Correction\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43    2           50 \t 9.29e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43    3           61 \t 3.27e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43- Davidson ran for 0.008141404secs.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 DPR Correction\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59    2           50 \t 9.29e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59    3           61 \t 3.27e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59- Davidson ran for 0.008165045secs.\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 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",
@@ -4255,33 +4276,33 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1529 dy = -0.0502 dz = +0.0252 |d|^2 = +0.0265 f = +0.0095\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    5 Omega = +14.603053905138 eV  lamdba = +84.91 nm  = +22.7986  = +0.2993  = -8.4949\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0385 dy = -0.1014 dz = -0.1684 |d|^2 = +0.0401 f = +0.0144\r\n",
+      "T00 ERR ...   S =    5 Omega = +14.603053905139 eV  lamdba = +84.91 nm  = +22.7986  = +0.2993  = -8.4949\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0385 dy = +0.1014 dz = +0.1684 |d|^2 = +0.0401 f = +0.0144\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 56.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.628354968692 eV  lamdba = +84.77 nm  = +22.8413  = +0.2732  = -8.4861\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0961 dy = +0.0026 dz = -0.0759 |d|^2 = +0.0150 f = +0.0054\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0961 dy = -0.0026 dz = +0.0759 |d|^2 = +0.0150 f = +0.0054\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    7 Omega = +14.982533297410 eV  lamdba = +82.76 nm  = +22.8486  = +0.7042  = -8.5702\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0429 dy = -0.0570 dz = -0.0722 |d|^2 = +0.0103 f = +0.0038\r\n",
+      "T00 ERR ...   S =    7 Omega = +14.982533297411 eV  lamdba = +82.76 nm  = +22.8486  = +0.7042  = -8.5702\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0429 dy = +0.0570 dz = +0.0722 |d|^2 = +0.0103 f = +0.0038\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.000944926913 eV  lamdba = +82.66 nm  = +22.8816  = +0.6835  = -8.5641\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0296 dy = +0.0511 dz = -0.0238 |d|^2 = +0.0041 f = +0.0015\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0296 dy = -0.0511 dz = +0.0238 |d|^2 = +0.0041 f = +0.0015\r\n",
       "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 = +16.029823152365 eV  lamdba = +77.36 nm  = +23.2244  = +2.2960  = -9.4906\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 ... 2024-10-17 0:48:43 BSE calculation took 0.018281247 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 BSE calculation took 0.018231676 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:43 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1"
      ]
     },
@@ -4290,14 +4311,14 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:44 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-10-17 0:48:44 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:44 CG: #iterations: 6, estimated error: 2.17453665036e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 CG: #iterations: 6, estimated error: 2.17453665036e-05\r\n",
       "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 ... 2024-10-17 0:48:44 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-10-17 0:48:44 Writing checkpoint to checkpoint_iter_2.hdf5"
+      "T00 ERR ... 2024-10-18 5:16:59 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Writing checkpoint to checkpoint_iter_2.hdf5"
      ]
     },
     {
@@ -4306,27 +4327,27 @@
      "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 ... 2024-10-17 0:48:44 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n",
-      "T00 ERR ... 2024-10-17 0:48:44 --Total Energy all regions -39.72152455\r\n",
-      "T00 ERR ... 2024-10-17 0:48:44 --Inter Region SCF Iteration 3 of 50\r\n",
-      "T00 ERR ... 2024-10-17 0:48:44 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-10-17 0:48:44 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:44 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 --Total Energy all regions -39.72152455\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 --Inter Region SCF Iteration 3 of 50\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-10-17 0:48:44 Using 2 threads\r\n",
-      "T00 ERR ... 2024-10-17 0:48:44 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Using 2 threads\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 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 ... 2024-10-17 0:48:44 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-10-17 0:48:44 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-10-17 0:48:44 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-10-17 0:48:44 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-10-17 0:48:44 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:48:44 Convergence Options:\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 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",
@@ -4336,10 +4357,10 @@
       "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 ... 2024-10-17 0:48:44 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-10-17 0:48:44 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:48:44 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-10-17 0:48:44 1350 External sites\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 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   +0.0076 -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",
@@ -4399,12 +4420,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:44 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:48:44 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-10-17 0:48:44 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-10-17 0:48:44 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-10-17 0:48:44 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-10-17 0:48:44 Calculating atom density for C"
+      "T00 ERR ... 2024-10-18 5:16:59 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Using hybrid functional with alpha=0.25"
      ]
     },
     {
@@ -4412,7 +4430,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 Calculating atom density for H"
+      "T00 ERR ... 2024-10-18 5:16:59 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-10-18 5:16:59 Calculating atom density for C"
      ]
     },
     {
@@ -4420,10 +4440,18 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-10-18 5:17:0 Calculating atom density for H"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-10-18 5:17:0 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 Iteration 1 of 100"
+      "T00 ERR ... 2024-10-18 5:17:0 Iteration 1 of 100"
      ]
     },
     {
@@ -4431,11 +4459,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.1461104361\r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 DIIs error 0.219657090107\r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:0 Total Energy -40.1461104361\r\n",
+      "T00 ERR ... 2024-10-18 5:17:0 DIIs error 0.219657090107\r\n",
+      "T00 ERR ... 2024-10-18 5:17:0 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 Iteration 2 of 100"
+      "T00 ERR ... 2024-10-18 5:17:0 Iteration 2 of 100"
      ]
     },
     {
@@ -4443,11 +4471,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.1820291538\r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 DIIs error 0.128764191557\r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 Delta Etot -0.0359187177227\r\n",
+      "T00 ERR ... 2024-10-18 5:17:0 Total Energy -40.1820291538\r\n",
+      "T00 ERR ... 2024-10-18 5:17:0 DIIs error 0.128764191557\r\n",
+      "T00 ERR ... 2024-10-18 5:17:0 Delta Etot -0.0359187177227\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 Iteration 3 of 100"
+      "T00 ERR ... 2024-10-18 5:17:0 Iteration 3 of 100"
      ]
     },
     {
@@ -4455,11 +4483,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.1985034856\r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 DIIs error 0.0793380177009\r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 Delta Etot -0.016474331752\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.1985034856\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 DIIs error 0.0793380177009\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Delta Etot -0.0164743317519\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 Iteration 4 of 100"
+      "T00 ERR ... 2024-10-18 5:17:1 Iteration 4 of 100"
      ]
     },
     {
@@ -4467,11 +4495,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.2291644176\r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 DIIs error 0.0296232169398\r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 Delta Etot -0.0306609320061\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.2291644176\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 DIIs error 0.0296232169398\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Delta Etot -0.0306609320061\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 Iteration 5 of 100"
+      "T00 ERR ... 2024-10-18 5:17:1 Iteration 5 of 100"
      ]
     },
     {
@@ -4479,11 +4507,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.2290565164\r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 DIIs error 0.0312032228138\r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 Delta Etot 0.000107901128743\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.2290565164\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 DIIs error 0.0312032228138\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Delta Etot 0.000107901128757\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 Iteration 6 of 100"
+      "T00 ERR ... 2024-10-18 5:17:1 Iteration 6 of 100"
      ]
     },
     {
@@ -4491,11 +4519,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.2314078768\r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 DIIs error 0.000319032567229\r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 Delta Etot -0.00235136040767\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.2314078768\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 DIIs error 0.000319032567217\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Delta Etot -0.00235136040772\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 Iteration 7 of 100"
+      "T00 ERR ... 2024-10-18 5:17:1 Iteration 7 of 100"
      ]
     },
     {
@@ -4503,11 +4531,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.2314081318\r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 DIIs error 2.06134471772e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 Delta Etot -2.54969236835e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.2314081318\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 DIIs error 2.06134471893e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Delta Etot -2.54969236835e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 Iteration 8 of 100"
+      "T00 ERR ... 2024-10-18 5:17:1 Iteration 8 of 100"
      ]
     },
     {
@@ -4515,11 +4543,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.2314081321\r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 DIIs error 1.08375740216e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 Delta Etot -2.4862600867e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.2314081321\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 DIIs error 1.08375740304e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Delta Etot -2.48590481533e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 Iteration 9 of 100"
+      "T00 ERR ... 2024-10-18 5:17:1 Iteration 9 of 100"
      ]
     },
     {
@@ -4527,11 +4555,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.2314081325\r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 DIIs error 3.25965787192e-06\r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 Delta Etot -3.98721056172e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.2314081325\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 DIIs error 3.25965789751e-06\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Delta Etot -3.98756583309e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 Iteration 10 of 100"
+      "T00 ERR ... 2024-10-18 5:17:1 Iteration 10 of 100"
      ]
     },
     {
@@ -4539,11 +4567,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 Total Energy -40.2314081325\r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 DIIs error 8.8868825373e-07\r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 Delta Etot -3.91153776036e-11\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.2314081325\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 DIIs error 8.88688269636e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Delta Etot -3.91082721762e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:45 Iteration 11 of 100"
+      "T00 ERR ... 2024-10-18 5:17:1 Iteration 11 of 100"
      ]
     },
     {
@@ -4551,13 +4579,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Total Energy -40.2314081325\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 DIIs error 1.37595469064e-09\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Delta Etot -2.83506551568e-12\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Total Energy has converged to -2.83506552e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37595469e-09\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Final Single Point Energy -40.2314081325 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Final Local Exc contribution -5.18429843973 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Final Non Local Ex contribution -1.63926687355 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Total Energy -40.2314081325\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 DIIs error 1.37597294195e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Delta Etot -2.84217094304e-12\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Total Energy has converged to -2.84217094e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37597294e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Final Single Point Energy -40.2314081325 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Final Local Exc contribution -5.18429843973 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 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",
@@ -4577,17 +4605,24 @@
       "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 ... 2024-10-17 0:48:46 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 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 ... 2024-10-17 0:48:46 DFT calculation took 1.804982773 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 DFT calculation took 1.811265371 seconds."
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 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",
@@ -4602,29 +4637,22 @@
       "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 ... 2024-10-17 0:48:46 Using 2 threads\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Using 2 threads\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 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 ... 2024-10-17 0:48:46 DFT data was created by xtp"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-10-18 5:17:1 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -4632,10 +4660,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Scissor shifting DFT energies by: 0 Hrt"
+      "T00 ERR ... 2024-10-18 5:17:1 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Scissor shifting DFT energies by: 0 Hrt"
      ]
     },
     {
@@ -4662,8 +4690,8 @@
       "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 ... 2024-10-17 0:48:46 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 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",
@@ -4682,27 +4710,27 @@
       "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 ... 2024-10-17 0:48:46 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 GW calculation took 0.131922279 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 DPR Correction\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46    1           35 \t 1.43e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46    2           50 \t 8.71e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46    3           62 \t 2.86e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46- Davidson ran for 0.007339266secs.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 GW calculation took 0.143943854 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 DPR Correction\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1    1           35 \t 1.43e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1    2           50 \t 8.71e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1    3           62 \t 2.86e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1- Davidson ran for 0.007208757secs.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 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",
-      "T00 ERR ...   T =    2 Omega = +11.766167613176 eV  lamdba = +105.39 nm  = +22.9570  = -11.1909\r\n",
+      "T00 ERR ...   T =    2 Omega = +11.766167613177 eV  lamdba = +105.39 nm  = +22.9570  = -11.1909\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    3 Omega = +11.816411199883 eV  lamdba = +104.94 nm  = +22.4167  = -10.6003\r\n",
       "T00 ERR ...    \r\n",
@@ -4717,28 +4745,28 @@
       "T00 ERR ...   T =    8 Omega = +14.135966276687 eV  lamdba = +87.72 nm  = +22.7404  = -8.6044\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    9 Omega = +14.222665296471 eV  lamdba = +87.18 nm  = +22.8412  = -8.6185\r\n",
+      "T00 ERR ...   T =    9 Omega = +14.222665296472 eV  lamdba = +87.18 nm  = +22.8412  = -8.6185\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.366470176068 eV  lamdba = +86.31 nm  = +22.8589  = -8.4924\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.366470176069 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 ... 2024-10-17 0:48:46 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 DPR Correction\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46    2           50 \t 9.31e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46    3           61 \t 3.33e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46- Davidson ran for 0.008173194secs.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 DPR Correction\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1    2           50 \t 9.31e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1    3           61 \t 3.33e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1- Davidson ran for 0.008190162secs.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
-      "T00 ERR ...   S =    1 Omega = +13.844365793552 eV  lamdba = +89.57 nm  = +21.2221  = +0.9871  = -8.3648\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",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.8%\r\n",
       "T00 ERR ... \r\n",
@@ -4750,37 +4778,37 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6219 dy = -0.2945 dz = +0.6416 |d|^2 = +0.8850 f = +0.3027\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    4 Omega = +14.556199454884 eV  lamdba = +85.19 nm  = +22.7280  = +0.3296  = -8.5013\r\n",
+      "T00 ERR ...   S =    4 Omega = +14.556199454885 eV  lamdba = +85.19 nm  = +22.7280  = +0.3296  = -8.5013\r\n",
       "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 = +14.601670280806 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 ...            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 = +14.987794406127 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",
+      "T00 ERR ...   S =    8 Omega = +15.009516911839 eV  lamdba = +82.61 nm  = +22.8976  = +0.6730  = -8.5611\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0278 dy = +0.0470 dz = -0.0334 |d|^2 = +0.0041 f = +0.0015\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 66.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    9 Omega = +16.000038454809 eV  lamdba = +77.50 nm  = +23.1718  = +2.1983  = -9.3700\r\n",
+      "T00 ERR ...   S =    9 Omega = +16.000038454810 eV  lamdba = +77.50 nm  = +23.1718  = +2.1983  = -9.3700\r\n",
       "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 = +16.031040524095 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 ...            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 ... 2024-10-17 0:48:46 BSE calculation took 0.018031037 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 BSE calculation took 0.017908267 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:1 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1"
      ]
     },
@@ -4789,21 +4817,14 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Evaluating interaction between polarregion 1 and staticregion 2"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 CG: #iterations: 5, estimated error: 3.94306387929e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:2 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:17:2 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:2 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 ... 2024-10-17 0:48:46 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Writing checkpoint to checkpoint_iter_3.hdf5"
+      "T00 ERR ... 2024-10-18 5:17:2 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:17:2 Writing checkpoint to checkpoint_iter_3.hdf5"
      ]
     },
     {
@@ -4812,34 +4833,27 @@
      "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 ... 2024-10-17 0:48:46 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 --Total Energy all regions -39.72103533\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 --Inter Region SCF Iteration 4 of 50\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:17:2 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n",
+      "T00 ERR ... 2024-10-18 5:17:2 --Total Energy all regions -39.72103533\r\n",
+      "T00 ERR ... 2024-10-18 5:17:2 --Inter Region SCF Iteration 4 of 50\r\n",
+      "T00 ERR ... 2024-10-18 5:17:2 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:2 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:2 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Using 2 threads\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-10-18 5:17:2 Using 2 threads\r\n",
+      "T00 ERR ... 2024-10-18 5:17:2 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"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Convergence Options:\r\n",
+      "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
+      "T00 ERR ... 2024-10-18 5:17:2 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-10-18 5:17:2 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-10-18 5:17:2 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-10-18 5:17:2 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-10-18 5:17:2 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:17:2 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",
@@ -4849,10 +4863,10 @@
       "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 ... 2024-10-17 0:48:46 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 1350 External sites\r\n",
+      "T00 ERR ... 2024-10-18 5:17:2 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-10-18 5:17:2 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:17:2 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-10-18 5:17:2 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",
@@ -4912,9 +4926,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Using hybrid functional with alpha=0.25"
+      "T00 ERR ... 2024-10-18 5:17:2 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:17:2 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-10-18 5:17:2 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-10-18 5:17:2 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-10-18 5:17:2 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-10-18 5:17:2 Calculating atom density for C"
      ]
     },
     {
@@ -4922,9 +4939,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-10-17 0:48:46 Calculating atom density for C"
+      "T00 ERR ... 2024-10-18 5:17:3 Calculating atom density for H"
      ]
     },
     {
@@ -4932,18 +4947,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:47 Calculating atom density for H"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:47 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-10-18 5:17:3 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:47 Iteration 1 of 100"
+      "T00 ERR ... 2024-10-18 5:17:3 Iteration 1 of 100"
      ]
     },
     {
@@ -4951,11 +4958,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:47 Total Energy -40.1458598207\r\n",
-      "T00 ERR ... 2024-10-17 0:48:47 DIIs error 0.219656742681\r\n",
-      "T00 ERR ... 2024-10-17 0:48:47 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.1458598207\r\n",
+      "T00 ERR ... 2024-10-18 5:17:3 DIIs error 0.219656742681\r\n",
+      "T00 ERR ... 2024-10-18 5:17:3 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:47 Iteration 2 of 100"
+      "T00 ERR ... 2024-10-18 5:17:3 Iteration 2 of 100"
      ]
     },
     {
@@ -4963,11 +4970,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:47 Total Energy -40.18177831\r\n",
-      "T00 ERR ... 2024-10-17 0:48:47 DIIs error 0.128764129509\r\n",
-      "T00 ERR ... 2024-10-17 0:48:47 Delta Etot -0.0359184893321\r\n",
+      "T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.18177831\r\n",
+      "T00 ERR ... 2024-10-18 5:17:3 DIIs error 0.128764129509\r\n",
+      "T00 ERR ... 2024-10-18 5:17:3 Delta Etot -0.0359184893321\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:47 Iteration 3 of 100"
+      "T00 ERR ... 2024-10-18 5:17:3 Iteration 3 of 100"
      ]
     },
     {
@@ -4975,11 +4982,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:47 Total Energy -40.1982525566\r\n",
-      "T00 ERR ... 2024-10-17 0:48:47 DIIs error 0.0793380371981\r\n",
-      "T00 ERR ... 2024-10-17 0:48:47 Delta Etot -0.0164742465678\r\n",
+      "T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.1982525566\r\n",
+      "T00 ERR ... 2024-10-18 5:17:3 DIIs error 0.0793380371981\r\n",
+      "T00 ERR ... 2024-10-18 5:17:3 Delta Etot -0.0164742465678\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:47 Iteration 4 of 100"
+      "T00 ERR ... 2024-10-18 5:17:3 Iteration 4 of 100"
      ]
     },
     {
@@ -4987,11 +4994,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:47 Total Energy -40.2289133259\r\n",
-      "T00 ERR ... 2024-10-17 0:48:47 DIIs error 0.0296216588801\r\n",
-      "T00 ERR ... 2024-10-17 0:48:47 Delta Etot -0.0306607692472\r\n",
+      "T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.2289133259\r\n",
+      "T00 ERR ... 2024-10-18 5:17:3 DIIs error 0.0296216588801\r\n",
+      "T00 ERR ... 2024-10-18 5:17:3 Delta Etot -0.0306607692472\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:47 Iteration 5 of 100"
+      "T00 ERR ... 2024-10-18 5:17:3 Iteration 5 of 100"
      ]
     },
     {
@@ -4999,11 +5006,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:47 Total Energy -40.2288054327\r\n",
-      "T00 ERR ... 2024-10-17 0:48:47 DIIs error 0.0312016728405\r\n",
-      "T00 ERR ... 2024-10-17 0:48:47 Delta Etot 0.000107893193842\r\n",
+      "T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.2288054327\r\n",
+      "T00 ERR ... 2024-10-18 5:17:3 DIIs error 0.0312016728405\r\n",
+      "T00 ERR ... 2024-10-18 5:17:3 Delta Etot 0.000107893193842\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:47 Iteration 6 of 100"
+      "T00 ERR ... 2024-10-18 5:17:3 Iteration 6 of 100"
      ]
     },
     {
@@ -5011,11 +5018,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Total Energy -40.2311567742\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 DIIs error 0.000318998771135\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Delta Etot -0.00235134156112\r\n",
+      "T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.2311567742\r\n",
+      "T00 ERR ... 2024-10-18 5:17:3 DIIs error 0.000318998771132\r\n",
+      "T00 ERR ... 2024-10-18 5:17:3 Delta Etot -0.00235134156115\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Iteration 7 of 100"
+      "T00 ERR ... 2024-10-18 5:17:3 Iteration 7 of 100"
      ]
     },
     {
@@ -5023,11 +5030,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Total Energy -40.2311570292\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 DIIs error 2.05176369871e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Delta Etot -2.54942086997e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.2311570292\r\n",
+      "T00 ERR ... 2024-10-18 5:17:3 DIIs error 2.05176369479e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:3 Delta Etot -2.54942115419e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Iteration 8 of 100"
+      "T00 ERR ... 2024-10-18 5:17:3 Iteration 8 of 100"
      ]
     },
     {
@@ -5035,11 +5042,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Total Energy -40.2311570294\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 DIIs error 1.08288602686e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Delta Etot -2.45719888881e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.2311570294\r\n",
+      "T00 ERR ... 2024-10-18 5:17:3 DIIs error 1.08288602081e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:3 Delta Etot -2.45712783453e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Iteration 9 of 100"
+      "T00 ERR ... 2024-10-18 5:17:3 Iteration 9 of 100"
      ]
     },
     {
@@ -5047,11 +5054,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Total Energy -40.2311570298\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 DIIs error 3.38123576717e-06\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Delta Etot -3.93676202748e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.2311570298\r\n",
+      "T00 ERR ... 2024-10-18 5:17:3 DIIs error 3.38123568623e-06\r\n",
+      "T00 ERR ... 2024-10-18 5:17:3 Delta Etot -3.93612253902e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Iteration 10 of 100"
+      "T00 ERR ... 2024-10-18 5:17:3 Iteration 10 of 100"
      ]
     },
     {
@@ -5059,11 +5066,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Total Energy -40.2311570298\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 DIIs error 9.0155882002e-07\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Delta Etot -4.23057144872e-11\r\n",
+      "T00 ERR ... 2024-10-18 5:17:3 Total Energy -40.2311570298\r\n",
+      "T00 ERR ... 2024-10-18 5:17:3 DIIs error 9.01558775509e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:17:3 Delta Etot -4.23128199145e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Iteration 11 of 100"
+      "T00 ERR ... 2024-10-18 5:17:3 Iteration 11 of 100"
      ]
     },
     {
@@ -5071,13 +5078,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Total Energy -40.2311570298\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 DIIs error 1.37150355102e-09\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Delta Etot -2.8492763704e-12\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Total Energy has converged to -2.84927637e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37150355e-09\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Final Single Point Energy -40.2311570298 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Final Local Exc contribution -5.1842972773 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Final Non Local Ex contribution -1.63926650414 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Total Energy -40.2311570298\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 DIIs error 1.37148094737e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Delta Etot -2.89190893454e-12\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Total Energy has converged to -2.89190893e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37148095e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Final Single Point Energy -40.2311570298 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Final Local Exc contribution -5.1842972773 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 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",
@@ -5097,17 +5104,17 @@
       "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 ... 2024-10-17 0:48:48 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 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 ... 2024-10-17 0:48:48 DFT calculation took 1.805993147 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 DFT calculation took 1.806806043 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 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",
@@ -5122,18 +5129,29 @@
       "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 ... 2024-10-17 0:48:48 Using 2 threads\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Using 2 threads\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 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 ... 2024-10-17 0:48:48 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Loaded Auxbasis Set aux-def2-svp"
+      "T00 ERR ... 2024-10-18 5:17:4 DFT data was created by xtp"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -5141,10 +5159,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-10-18 5:17:4 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Scissor shifting DFT energies by: 0 Hrt"
      ]
     },
     {
@@ -5152,10 +5170,6 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215499 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",
@@ -5175,8 +5189,8 @@
       "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 ... 2024-10-17 0:48:48 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 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",
@@ -5195,23 +5209,23 @@
       "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 ... 2024-10-17 0:48:48 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 GW calculation took 0.131339003 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 DPR Correction\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48    2           50 \t 8.66e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48    3           62 \t 2.83e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48- Davidson ran for 0.007601319secs.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 GW calculation took 0.139887836 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 DPR Correction\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4    2           50 \t 8.66e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4    3           62 \t 2.83e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4- Davidson ran for 0.007378385secs.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.596180714271 eV  lamdba = +106.93 nm  = +22.8066  = -11.2105\r\n",
       "T00 ERR ...    \r\n",
@@ -5234,29 +5248,22 @@
       "T00 ERR ...    \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 ...    "
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 DPR Correction\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48    3           61 \t 3.36e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48- Davidson ran for 0.012040187secs.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Solved BSE for singlets \r\n",
+      "T00 ERR ...    \r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 DPR Correction\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4    3           61 \t 3.36e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4- Davidson ran for 0.008041813secs.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 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",
@@ -5266,7 +5273,7 @@
       "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 ...   S =    3 Omega = +13.964478239547 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 ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
@@ -5275,11 +5282,11 @@
       "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",
@@ -5294,13 +5301,13 @@
       "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 ...            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 ... 2024-10-17 0:48:48 BSE calculation took 0.022222391 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 BSE calculation took 0.017964844 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1"
      ]
     },
@@ -5309,8 +5316,14 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-10-17 0:48:48 Starting Solving for classical polarization with 1380 degrees of freedom."
+      "T00 ERR ... 2024-10-18 5:17:4 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 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 ... 2024-10-18 5:17:4 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Writing checkpoint to checkpoint_iter_4.hdf5"
      ]
     },
     {
@@ -5318,12 +5331,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:49 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 ... 2024-10-17 0:48:49 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-10-17 0:48:49 Writing checkpoint to checkpoint_iter_4.hdf5"
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.0001281011348 RMS Dmat=0.006202998419 MaxDmat=0.03552164256"
      ]
     },
     {
@@ -5331,35 +5339,27 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.0001281011347 RMS Dmat=0.006202998419 MaxDmat=0.03552164256\r\n",
-      "T00 ERR ... 2024-10-17 0:48:49 Region:polarregion 1 is not converged deltaE=6.721389319e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:48:49 --Total Energy all regions -39.72084001\r\n",
-      "T00 ERR ... 2024-10-17 0:48:49 --Inter Region SCF Iteration 5 of 50\r\n",
-      "T00 ERR ... 2024-10-17 0:48:49 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-10-17 0:48:49 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:49 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Region:polarregion 1 is not converged deltaE=6.721389319e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 --Total Energy all regions -39.72084001\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 --Inter Region SCF Iteration 5 of 50\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-10-17 0:48:49 Using 2 threads\r\n",
-      "T00 ERR ... 2024-10-17 0:48:49 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Using 2 threads\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 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 ... 2024-10-17 0:48:49 Loaded DFT Basis Set 3-21G with 17 functions"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:49 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-10-17 0:48:49 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-10-17 0:48:49 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-10-17 0:48:49 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:48:49 Convergence Options:\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 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",
@@ -5369,10 +5369,10 @@
       "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 ... 2024-10-17 0:48:49 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-10-17 0:48:49 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:48:49 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-10-17 0:48:49 1350 External sites\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 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   +0.0087 +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",
@@ -5432,10 +5432,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:49 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:48:49 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-10-17 0:48:49 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-10-17 0:48:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-10-18 5:17:4 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Using hybrid functional with alpha=0.25"
      ]
     },
     {
@@ -5443,8 +5442,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:49 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-10-17 0:48:49 Calculating atom density for C"
+      "T00 ERR ... 2024-10-18 5:17:4 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-10-18 5:17:4 Calculating atom density for C"
      ]
     },
     {
@@ -5452,7 +5452,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:49 Calculating atom density for H"
+      "T00 ERR ... 2024-10-18 5:17:5 Calculating atom density for H"
      ]
     },
     {
@@ -5460,10 +5460,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-10-18 5:17:5 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Iteration 1 of 100"
+      "T00 ERR ... 2024-10-18 5:17:5 Iteration 1 of 100"
      ]
     },
     {
@@ -5471,11 +5471,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.1457508062\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 DIIs error 0.219656634866\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:5 Total Energy -40.1457508062\r\n",
+      "T00 ERR ... 2024-10-18 5:17:5 DIIs error 0.219656634866\r\n",
+      "T00 ERR ... 2024-10-18 5:17:5 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Iteration 2 of 100"
+      "T00 ERR ... 2024-10-18 5:17:5 Iteration 2 of 100"
      ]
     },
     {
@@ -5483,11 +5483,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.1816692356\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 DIIs error 0.128764122054\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Delta Etot -0.0359184293979\r\n",
+      "T00 ERR ... 2024-10-18 5:17:5 Total Energy -40.1816692356\r\n",
+      "T00 ERR ... 2024-10-18 5:17:5 DIIs error 0.128764122054\r\n",
+      "T00 ERR ... 2024-10-18 5:17:5 Delta Etot -0.0359184293979\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Iteration 3 of 100"
+      "T00 ERR ... 2024-10-18 5:17:5 Iteration 3 of 100"
      ]
     },
     {
@@ -5495,11 +5495,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.1981434648\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 DIIs error 0.0793380500478\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Delta Etot -0.016474229221\r\n",
+      "T00 ERR ... 2024-10-18 5:17:5 Total Energy -40.1981434648\r\n",
+      "T00 ERR ... 2024-10-18 5:17:5 DIIs error 0.0793380500478\r\n",
+      "T00 ERR ... 2024-10-18 5:17:5 Delta Etot -0.016474229221\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Iteration 4 of 100"
+      "T00 ERR ... 2024-10-18 5:17:5 Iteration 4 of 100"
      ]
     },
     {
@@ -5507,11 +5507,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.2288041953\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 DIIs error 0.0296202360613\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Delta Etot -0.0306607304652\r\n",
+      "T00 ERR ... 2024-10-18 5:17:5 Total Energy -40.2288041953\r\n",
+      "T00 ERR ... 2024-10-18 5:17:5 DIIs error 0.0296202360613\r\n",
+      "T00 ERR ... 2024-10-18 5:17:5 Delta Etot -0.0306607304651\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Iteration 5 of 100"
+      "T00 ERR ... 2024-10-18 5:17:5 Iteration 5 of 100"
      ]
     },
     {
@@ -5519,11 +5519,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.2286963076\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 DIIs error 0.0312002643586\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Delta Etot 0.00010788767608\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Total Energy -40.2286963076\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 DIIs error 0.0312002643586\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Delta Etot 0.000107887676009\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Iteration 6 of 100"
+      "T00 ERR ... 2024-10-18 5:17:6 Iteration 6 of 100"
      ]
     },
     {
@@ -5531,11 +5531,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.2310476427\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 DIIs error 0.000318973655837\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Delta Etot -0.00235133507847\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Total Energy -40.2310476427\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 DIIs error 0.000318973655867\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Delta Etot -0.00235133507844\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Iteration 7 of 100"
+      "T00 ERR ... 2024-10-18 5:17:6 Iteration 7 of 100"
      ]
     },
     {
@@ -5543,11 +5543,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.2310478976\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 DIIs error 2.04716167516e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Delta Etot -2.54919811482e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Total Energy -40.2310478976\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 DIIs error 2.04716167327e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Delta Etot -2.54919832798e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Iteration 8 of 100"
+      "T00 ERR ... 2024-10-18 5:17:6 Iteration 8 of 100"
      ]
     },
     {
@@ -5555,11 +5555,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.2310478978\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 DIIs error 1.08244856266e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Delta Etot -2.44284592554e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Total Energy -40.2310478978\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 DIIs error 1.08244856138e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Delta Etot -2.44305908836e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Iteration 9 of 100"
+      "T00 ERR ... 2024-10-18 5:17:6 Iteration 9 of 100"
      ]
     },
     {
@@ -5567,11 +5567,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.2310478982\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 DIIs error 3.44413812414e-06\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Delta Etot -3.91068510908e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Total Energy -40.2310478982\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 DIIs error 3.44413809183e-06\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Delta Etot -3.91018772916e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Iteration 10 of 100"
+      "T00 ERR ... 2024-10-18 5:17:6 Iteration 10 of 100"
      ]
     },
     {
@@ -5579,11 +5579,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.2310478983\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 DIIs error 9.0604447423e-07\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Delta Etot -4.38689085058e-11\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Total Energy -40.2310478983\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 DIIs error 9.06044454729e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Delta Etot -4.38618030785e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Iteration 11 of 100"
+      "T00 ERR ... 2024-10-18 5:17:6 Iteration 11 of 100"
      ]
     },
     {
@@ -5591,13 +5591,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Total Energy -40.2310478983\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 DIIs error 1.36761814033e-09\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Delta Etot -3.04112290905e-12\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Total Energy has converged to -3.04112291e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36761814e-09\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Final Single Point Energy -40.2310478983 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Final Local Exc contribution -5.18429688777 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Final Non Local Ex contribution -1.6392663765 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Total Energy -40.2310478983\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 DIIs error 1.36762840639e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Delta Etot -3.0340174817e-12\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Total Energy has converged to -3.03401748e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36762841e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Final Single Point Energy -40.2310478983 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Final Local Exc contribution -5.18429688777 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 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",
@@ -5617,17 +5617,17 @@
       "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 ... 2024-10-17 0:48:50 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 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 ... 2024-10-17 0:48:50 DFT calculation took 1.81321577 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 DFT calculation took 1.805503437 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 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",
@@ -5642,18 +5642,18 @@
       "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 ... 2024-10-17 0:48:50 Using 2 threads\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Using 2 threads\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 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 ... 2024-10-17 0:48:50 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Loaded Auxbasis Set aux-def2-svp"
+      "T00 ERR ... 2024-10-18 5:17:6 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Loaded Auxbasis Set aux-def2-svp"
      ]
     },
     {
@@ -5661,10 +5661,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-10-17 0:48:50 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-10-18 5:17:6 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -5672,10 +5672,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Scissor shifting DFT energies by: 0 Hrt\r\n",
       "T00 ERR ...   ====== Perturbative quasiparticle energies (Hartree) ====== \r\n",
       "T00 ERR ...    DeltaHLGap = +0.215507 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",
@@ -5695,8 +5695,8 @@
       "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 ... 2024-10-17 0:48:51 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 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",
@@ -5715,33 +5715,40 @@
       "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 ... 2024-10-17 0:48:51 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 GW calculation took 0.128064943 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 DPR Correction\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51    2           50 \t 8.62e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51    3           62 \t 2.82e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51- Davidson ran for 0.007353803secs.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 GW calculation took 0.128724432 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 DPR Correction\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6    2           50 \t 8.62e-04 \t 10.00% converged"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6    3           62 \t 2.82e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6- Davidson ran for 0.007651529secs.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 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",
       "T00 ERR ...   T =    2 Omega = +11.767679643091 eV  lamdba = +105.37 nm  = +22.9495  = -11.1819\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    3 Omega = +11.824595608932 eV  lamdba = +104.87 nm  = +22.4687  = -10.6441\r\n",
+      "T00 ERR ...   T =    3 Omega = +11.824595608931 eV  lamdba = +104.87 nm  = +22.4687  = -10.6441\r\n",
       "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",
@@ -5755,28 +5762,21 @@
       "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 ... 2024-10-17 0:48:51 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 DPR Correction\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51    2           50 \t 9.32e-04 \t 40.00% converged"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51    3           61 \t 3.37e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51- Davidson ran for 0.009850279secs.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 DPR Correction\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6    3           61 \t 3.37e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6- Davidson ran for 0.009894557secs.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 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",
@@ -5795,32 +5795,32 @@
       "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 ...            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 = +14.636602211576 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 ...   S =    6 Omega = +14.636602211575 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 ... \r\n",
-      "T00 ERR ...   S =    8 Omega = +15.013857674057 eV  lamdba = +82.59 nm  = +22.9052  = +0.6681  = -8.5594\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 ...            HOMO-2   -> LUMO+3    : 69.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    9 Omega = +15.999217943457 eV  lamdba = +77.50 nm  = +23.1691  = +2.1906  = -9.3604\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 ...            HOMO-2   -> LUMO+1    : 60.1%\r\n",
       "T00 ERR ... \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 ...            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 ... 2024-10-17 0:48:51 BSE calculation took 0.019832205 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 BSE calculation took 0.020067698 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1"
      ]
     },
@@ -5829,8 +5829,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Starting Solving for classical polarization with 1380 degrees of freedom."
+      "T00 ERR ... 2024-10-18 5:17:6 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:17:6 Starting Solving for classical polarization with 1380 degrees of freedom."
      ]
     },
     {
@@ -5838,12 +5838,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 CG: #iterations: 4, estimated error: 2.79197056181e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:7 CG: #iterations: 4, estimated error: 2.79197056175e-05\r\n",
       "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 ... 2024-10-17 0:48:51 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Writing checkpoint to checkpoint_iter_5.hdf5"
+      "T00 ERR ... 2024-10-18 5:17:7 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:17:7 Writing checkpoint to checkpoint_iter_5.hdf5"
      ]
     },
     {
@@ -5851,28 +5851,35 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.86757539e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 --Total Energy all regions -39.72075119\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 --Inter Region SCF Iteration 6 of 50\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 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 ... 2024-10-18 5:17:7 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:7 --Total Energy all regions -39.72075119\r\n",
+      "T00 ERR ... 2024-10-18 5:17:7 --Inter Region SCF Iteration 6 of 50\r\n",
+      "T00 ERR ... 2024-10-18 5:17:7 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:7 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:7 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Using 2 threads\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-10-18 5:17:7 Using 2 threads\r\n",
+      "T00 ERR ... 2024-10-18 5:17:7 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 ... 2024-10-17 0:48:51 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Convergence Options:\r\n",
+      "T00 ERR ... 2024-10-18 5:17:7 Loaded DFT Basis Set 3-21G with 17 functions"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-10-18 5:17:7 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-10-18 5:17:7 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-10-18 5:17:7 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-10-18 5:17:7 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:17:7 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",
@@ -5882,10 +5889,10 @@
       "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 ... 2024-10-17 0:48:51 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 1350 External sites\r\n",
+      "T00 ERR ... 2024-10-18 5:17:7 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-10-18 5:17:7 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:17:7 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-10-18 5:17:7 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",
@@ -5945,12 +5952,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-10-17 0:48:51 Calculating atom density for C"
+      "T00 ERR ... 2024-10-18 5:17:7 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:17:7 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-10-18 5:17:7 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-10-18 5:17:7 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -5958,7 +5963,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:52 Calculating atom density for H"
+      "T00 ERR ... 2024-10-18 5:17:7 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-10-18 5:17:7 Calculating atom density for C"
      ]
     },
     {
@@ -5966,10 +5972,18 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:52 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-10-18 5:17:7 Calculating atom density for H"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:52 Iteration 1 of 100"
+      "T00 ERR ... 2024-10-18 5:17:8 Iteration 1 of 100"
      ]
     },
     {
@@ -5977,11 +5991,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:52 Total Energy -40.1456999885\r\n",
-      "T00 ERR ... 2024-10-17 0:48:52 DIIs error 0.219656595376\r\n",
-      "T00 ERR ... 2024-10-17 0:48:52 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.1456999885\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 DIIs error 0.219656595376\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:52 Iteration 2 of 100"
+      "T00 ERR ... 2024-10-18 5:17:8 Iteration 2 of 100"
      ]
     },
     {
@@ -5989,11 +6003,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:52 Total Energy -40.1816183995\r\n",
-      "T00 ERR ... 2024-10-17 0:48:52 DIIs error 0.128764123013\r\n",
-      "T00 ERR ... 2024-10-17 0:48:52 Delta Etot -0.0359184109961\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.1816183995\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 DIIs error 0.128764123013\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 Delta Etot -0.0359184109961\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:52 Iteration 3 of 100"
+      "T00 ERR ... 2024-10-18 5:17:8 Iteration 3 of 100"
      ]
     },
     {
@@ -6001,11 +6015,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:52 Total Energy -40.1980926253\r\n",
-      "T00 ERR ... 2024-10-17 0:48:52 DIIs error 0.0793380568513\r\n",
-      "T00 ERR ... 2024-10-17 0:48:52 Delta Etot -0.0164742257879\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.1980926253\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 DIIs error 0.0793380568514\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 Delta Etot -0.0164742257879\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:52 Iteration 4 of 100"
+      "T00 ERR ... 2024-10-18 5:17:8 Iteration 4 of 100"
      ]
     },
     {
@@ -6013,11 +6027,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:52 Total Energy -40.2287533453\r\n",
-      "T00 ERR ... 2024-10-17 0:48:52 DIIs error 0.0296194045295\r\n",
-      "T00 ERR ... 2024-10-17 0:48:52 Delta Etot -0.0306607200513\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.2287533453\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 DIIs error 0.0296194045295\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 Delta Etot -0.0306607200513\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:52 Iteration 5 of 100"
+      "T00 ERR ... 2024-10-18 5:17:8 Iteration 5 of 100"
      ]
     },
     {
@@ -6025,11 +6039,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:52 Total Energy -40.2286454607\r\n",
-      "T00 ERR ... 2024-10-17 0:48:52 DIIs error 0.031199442009\r\n",
-      "T00 ERR ... 2024-10-17 0:48:52 Delta Etot 0.000107884684638\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.2286454607\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 DIIs error 0.031199442009\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 Delta Etot 0.000107884684702\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:52 Iteration 6 of 100"
+      "T00 ERR ... 2024-10-18 5:17:8 Iteration 6 of 100"
      ]
     },
     {
@@ -6037,11 +6051,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:52 Total Energy -40.2309967932\r\n",
-      "T00 ERR ... 2024-10-17 0:48:52 DIIs error 0.000318959743595\r\n",
-      "T00 ERR ... 2024-10-17 0:48:52 Delta Etot -0.00235133250535\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.2309967932\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 DIIs error 0.000318959743574\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 Delta Etot -0.00235133250542\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:52 Iteration 7 of 100"
+      "T00 ERR ... 2024-10-18 5:17:8 Iteration 7 of 100"
      ]
     },
     {
@@ -6049,11 +6063,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Total Energy -40.2309970481\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 DIIs error 2.04495632935e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Delta Etot -2.54907249087e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.2309970481\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 DIIs error 2.04495632848e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 Delta Etot -2.54907192243e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Iteration 8 of 100"
+      "T00 ERR ... 2024-10-18 5:17:8 Iteration 8 of 100"
      ]
     },
     {
@@ -6061,11 +6075,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Total Energy -40.2309970483\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 DIIs error 1.08223442544e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Delta Etot -2.43453257553e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.2309970483\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 DIIs error 1.0822344255e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 Delta Etot -2.43495890118e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Iteration 9 of 100"
+      "T00 ERR ... 2024-10-18 5:17:8 Iteration 9 of 100"
      ]
     },
     {
@@ -6073,11 +6087,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Total Energy -40.2309970487\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 DIIs error 3.47373811888e-06\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Delta Etot -3.90045329368e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.2309970487\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 DIIs error 3.47373812643e-06\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 Delta Etot -3.9009506736e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Iteration 10 of 100"
+      "T00 ERR ... 2024-10-18 5:17:8 Iteration 10 of 100"
      ]
     },
     {
@@ -6085,11 +6099,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Total Energy -40.2309970487\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 DIIs error 9.07910960955e-07\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Delta Etot -4.4707348934e-11\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.2309970487\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 DIIs error 9.07910972111e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 Delta Etot -4.46647163699e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Iteration 11 of 100"
+      "T00 ERR ... 2024-10-18 5:17:8 Iteration 11 of 100"
      ]
     },
     {
@@ -6097,13 +6111,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Total Energy -40.2309970488\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 DIIs error 1.36522420473e-09\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Delta Etot -2.8990143619e-12\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Total Energy has converged to -2.89901436e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3652242e-09\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Final Single Point Energy -40.2309970488 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Final Local Exc contribution -5.18429673679 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Final Non Local Ex contribution -1.63926632589 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 Total Energy -40.2309970488\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 DIIs error 1.36525993913e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 Delta Etot -2.8990143619e-12\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 Total Energy has converged to -2.89901436e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36525994e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 Final Single Point Energy -40.2309970488 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 Final Local Exc contribution -5.18429673679 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 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",
@@ -6123,17 +6137,17 @@
       "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 ... 2024-10-17 0:48:53 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 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 ... 2024-10-17 0:48:53 DFT calculation took 1.818221091 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 DFT calculation took 1.816289039 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 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",
@@ -6148,20 +6162,20 @@
       "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 ... 2024-10-17 0:48:53 Using 2 threads\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 Using 2 threads\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 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 ... 2024-10-17 0:48:53 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Calculating Mmn_beta (3-center-repulsion x orbitals)  "
+      "T00 ERR ... 2024-10-18 5:17:8 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 Calculating Mmn_beta (3-center-repulsion x orbitals)  "
      ]
     },
     {
@@ -6169,8 +6183,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-10-18 5:17:8 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:8 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -6178,10 +6192,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Scissor shifting DFT energies by: 0 Hrt"
+      "T00 ERR ... 2024-10-18 5:17:9 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Scissor shifting DFT energies by: 0 Hrt"
      ]
     },
     {
@@ -6208,8 +6222,8 @@
       "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 ... 2024-10-17 0:48:53 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 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",
@@ -6228,34 +6242,27 @@
       "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 ... 2024-10-17 0:48:53 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 GW calculation took 0.143042179 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 DPR Correction\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53    2           50 \t 8.61e-04 \t 10.00% converged"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53- Davidson ran for 0.008881206secs.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 GW calculation took 0.13003675 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 DPR Correction\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9    2           50 \t 8.61e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9- Davidson ran for 0.00722651secs.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +11.591622701921 eV  lamdba = +106.97 nm  = +22.7934  = -11.2018\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.591622701922 eV  lamdba = +106.97 nm  = +22.7934  = -11.2018\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    2 Omega = +11.768083701889 eV  lamdba = +105.37 nm  = +22.9500  = -11.1820\r\n",
+      "T00 ERR ...   T =    2 Omega = +11.768083701890 eV  lamdba = +105.37 nm  = +22.9500  = -11.1820\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    3 Omega = +11.825946546411 eV  lamdba = +104.85 nm  = +22.4766  = -10.6506\r\n",
       "T00 ERR ...    \r\n",
@@ -6275,21 +6282,21 @@
       "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 ... 2024-10-17 0:48:53 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 DPR Correction\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53- Davidson ran for 0.00884604secs.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 DPR Correction\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9- Davidson ran for 0.008062782secs.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 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",
@@ -6308,18 +6315,18 @@
       "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",
@@ -6329,11 +6336,18 @@
       "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 ... 2024-10-17 0:48:53 BSE calculation took 0.020188285 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 BSE calculation took 0.017728399 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Evaluating interaction between polarregion 1 and qmregion 0"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
       "T00 ERR ... Next State is: s1"
      ]
     },
@@ -6342,8 +6356,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Starting Solving for classical polarization with 1380 degrees of freedom."
+      "T00 ERR ... 2024-10-18 5:17:9 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 CG: #iterations: 3, estimated error: 4.0946617121e-05"
      ]
     },
     {
@@ -6351,12 +6366,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 CG: #iterations: 3, estimated error: 4.09466171231e-05\r\n",
       "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 ... 2024-10-17 0:48:53 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Writing checkpoint to checkpoint_iter_6.hdf5"
+      "T00 ERR ... 2024-10-18 5:17:9 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Writing checkpoint to checkpoint_iter_6.hdf5"
      ]
     },
     {
@@ -6364,28 +6378,28 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=2.792139748e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807227\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Region:polarregion 1 is converged deltaE=1.394087917e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 --Total Energy all regions -39.72070933\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 --Inter Region SCF Iteration 7 of 50\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=2.792139743e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807227\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Region:polarregion 1 is converged deltaE=1.394087917e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 --Total Energy all regions -39.72070933\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 --Inter Region SCF Iteration 7 of 50\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Using 2 threads\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Using 2 threads\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 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 ... 2024-10-17 0:48:53 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Convergence Options:\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 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",
@@ -6394,18 +6408,11 @@
       "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 ... 2024-10-17 0:48:53 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-10-17 0:48:53 1350 External sites\r\n",
+      "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 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   +0.0089 +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",
@@ -6465,10 +6472,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:54 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:48:54 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-10-17 0:48:54 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-10-17 0:48:54 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-10-18 5:17:9 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-10-18 5:17:9 Calculating atom density for C"
      ]
     },
     {
@@ -6476,8 +6485,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:54 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-10-17 0:48:54 Calculating atom density for C"
+      "T00 ERR ... 2024-10-18 5:17:10 Calculating atom density for H"
      ]
     },
     {
@@ -6485,18 +6493,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:54 Calculating atom density for H"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:54 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-10-18 5:17:10 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:54 Iteration 1 of 100"
+      "T00 ERR ... 2024-10-18 5:17:10 Iteration 1 of 100"
      ]
     },
     {
@@ -6504,11 +6504,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:54 Total Energy -40.1456786595\r\n",
-      "T00 ERR ... 2024-10-17 0:48:54 DIIs error 0.219656579317\r\n",
-      "T00 ERR ... 2024-10-17 0:48:54 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:10 Total Energy -40.1456786595\r\n",
+      "T00 ERR ... 2024-10-18 5:17:10 DIIs error 0.219656579317\r\n",
+      "T00 ERR ... 2024-10-18 5:17:10 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:54 Iteration 2 of 100"
+      "T00 ERR ... 2024-10-18 5:17:10 Iteration 2 of 100"
      ]
     },
     {
@@ -6516,11 +6516,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.1815970641\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 DIIs error 0.128764124506\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Delta Etot -0.0359184046258\r\n",
+      "T00 ERR ... 2024-10-18 5:17:10 Total Energy -40.1815970641\r\n",
+      "T00 ERR ... 2024-10-18 5:17:10 DIIs error 0.128764124506\r\n",
+      "T00 ERR ... 2024-10-18 5:17:10 Delta Etot -0.0359184046258\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Iteration 3 of 100"
+      "T00 ERR ... 2024-10-18 5:17:10 Iteration 3 of 100"
      ]
     },
     {
@@ -6528,11 +6528,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.1980712894\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 DIIs error 0.079338060238\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Delta Etot -0.0164742252933\r\n",
+      "T00 ERR ... 2024-10-18 5:17:10 Total Energy -40.1980712894\r\n",
+      "T00 ERR ... 2024-10-18 5:17:10 DIIs error 0.079338060238\r\n",
+      "T00 ERR ... 2024-10-18 5:17:10 Delta Etot -0.0164742252933\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Iteration 4 of 100"
+      "T00 ERR ... 2024-10-18 5:17:10 Iteration 4 of 100"
      ]
     },
     {
@@ -6540,11 +6540,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.2287320064\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 DIIs error 0.0296189713791\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Delta Etot -0.0306607169967\r\n",
+      "T00 ERR ... 2024-10-18 5:17:10 Total Energy -40.2287320064\r\n",
+      "T00 ERR ... 2024-10-18 5:17:10 DIIs error 0.0296189713791\r\n",
+      "T00 ERR ... 2024-10-18 5:17:10 Delta Etot -0.0306607169966\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Iteration 5 of 100"
+      "T00 ERR ... 2024-10-18 5:17:10 Iteration 5 of 100"
      ]
     },
     {
@@ -6552,11 +6552,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.2286241232\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 DIIs error 0.0311990138352\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Delta Etot 0.000107883174309\r\n",
+      "T00 ERR ... 2024-10-18 5:17:10 Total Energy -40.2286241232\r\n",
+      "T00 ERR ... 2024-10-18 5:17:10 DIIs error 0.0311990138352\r\n",
+      "T00 ERR ... 2024-10-18 5:17:10 Delta Etot 0.00010788317428\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Iteration 6 of 100"
+      "T00 ERR ... 2024-10-18 5:17:10 Iteration 6 of 100"
      ]
     },
     {
@@ -6564,11 +6564,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.2309754546\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 DIIs error 0.000318952654895\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Delta Etot -0.00235133140109\r\n",
+      "T00 ERR ... 2024-10-18 5:17:10 Total Energy -40.2309754546\r\n",
+      "T00 ERR ... 2024-10-18 5:17:10 DIIs error 0.000318952654908\r\n",
+      "T00 ERR ... 2024-10-18 5:17:10 Delta Etot -0.0023513314011\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Iteration 7 of 100"
+      "T00 ERR ... 2024-10-18 5:17:10 Iteration 7 of 100"
      ]
     },
     {
@@ -6576,11 +6576,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.2309757095\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 DIIs error 2.04390221198e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Delta Etot -2.54900761831e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:17:10 Total Energy -40.2309757095\r\n",
+      "T00 ERR ... 2024-10-18 5:17:10 DIIs error 2.04390221489e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:10 Delta Etot -2.54900776042e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Iteration 8 of 100"
+      "T00 ERR ... 2024-10-18 5:17:10 Iteration 8 of 100"
      ]
     },
     {
@@ -6588,11 +6588,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.2309757098\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 DIIs error 1.08213101713e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Delta Etot -2.4324720016e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Total Energy -40.2309757098\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 DIIs error 1.08213102099e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Delta Etot -2.43296938152e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Iteration 9 of 100"
+      "T00 ERR ... 2024-10-18 5:17:11 Iteration 9 of 100"
      ]
     },
     {
@@ -6600,11 +6600,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.2309757102\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 DIIs error 3.48776077262e-06\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Delta Etot -3.89412946333e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Total Energy -40.2309757102\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 DIIs error 3.48776085446e-06\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Delta Etot -3.8934189206e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Iteration 10 of 100"
+      "T00 ERR ... 2024-10-18 5:17:11 Iteration 10 of 100"
      ]
     },
     {
@@ -6612,11 +6612,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.2309757102\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 DIIs error 9.08746731215e-07\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Delta Etot -4.49489334642e-11\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Total Energy -40.2309757102\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 DIIs error 9.08746755759e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Delta Etot -4.5005776883e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Iteration 11 of 100"
+      "T00 ERR ... 2024-10-18 5:17:11 Iteration 11 of 100"
      ]
     },
     {
@@ -6624,13 +6624,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Total Energy -40.2309757102\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 DIIs error 1.36399843286e-09\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Delta Etot -2.96296320812e-12\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Total Energy has converged to -2.96296321e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36399843e-09\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Final Single Point Energy -40.2309757102 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Final Local Exc contribution -5.18429667271 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Final Non Local Ex contribution -1.63926630408 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Total Energy -40.2309757102\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 DIIs error 1.36399617377e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Delta Etot -2.96296320812e-12\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Total Energy has converged to -2.96296321e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36399617e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Final Single Point Energy -40.2309757102 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Final Local Exc contribution -5.18429667271 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 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",
@@ -6650,17 +6650,17 @@
       "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 ... 2024-10-17 0:48:55 Electric Dipole is[e*bohr]:\r\n",
-      "\t\t dx=0.019166430632\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Electric Dipole is[e*bohr]:\r\n",
+      "\t\t dx=0.0191664306319\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 ... 2024-10-17 0:48:55 DFT calculation took 1.810481517 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 DFT calculation took 1.811924119 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 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",
@@ -6675,29 +6675,22 @@
       "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 ... 2024-10-17 0:48:55 Using 2 threads\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Using 2 threads\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 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 ... 2024-10-17 0:48:55 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Calculated Mmn_beta (3-center-repulsion x orbitals)  "
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-10-18 5:17:11 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -6705,10 +6698,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Scissor shifting DFT energies by: 0 Hrt"
+      "T00 ERR ... 2024-10-18 5:17:11 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Scissor shifting DFT energies by: 0 Hrt"
      ]
     },
     {
@@ -6735,8 +6728,8 @@
       "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 ... 2024-10-17 0:48:55 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 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",
@@ -6755,23 +6748,23 @@
       "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 ... 2024-10-17 0:48:55 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 GW calculation took 0.132482706 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 DPR Correction\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55    2           50 \t 8.60e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55- Davidson ran for 0.007366727secs.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 GW calculation took 0.136851867 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 DPR Correction\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11    2           50 \t 8.60e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11- Davidson ran for 0.007193748secs.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 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 ...    \r\n",
@@ -6785,31 +6778,31 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    6 Omega = +13.750832863130 eV  lamdba = +90.18 nm  = +22.2956  = -8.5448\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    7 Omega = +13.942847602719 eV  lamdba = +88.93 nm  = +22.3950  = -8.4521\r\n",
+      "T00 ERR ...   T =    7 Omega = +13.942847602718 eV  lamdba = +88.93 nm  = +22.3950  = -8.4521\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    8 Omega = +14.129792949683 eV  lamdba = +87.76 nm  = +22.7316  = -8.6018\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226230404708 eV  lamdba = +87.16 nm  = +22.8418  = -8.6155\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.374359431946 eV  lamdba = +86.26 nm  = +22.8657  = -8.4913\r\n",
+      "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 ... 2024-10-17 0:48:55 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 DPR Correction\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55- Davidson ran for 0.007994098secs.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 DPR Correction\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11- Davidson ran for 0.008002901secs.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 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",
@@ -6831,7 +6824,7 @@
       "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 ...   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",
@@ -6849,18 +6842,11 @@
       "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 ... 2024-10-17 0:48:55 BSE calculation took 0.017935337 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 BSE calculation took 0.017511672 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:55 Evaluating interaction between polarregion 1 and qmregion 0"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1"
      ]
     },
@@ -6869,21 +6855,14 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:56 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-10-17 0:48:56 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:56 CG: #iterations: 3, estimated error: 2.04896588911e-05"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 CG: #iterations: 3, estimated error: 2.04896588907e-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 ... 2024-10-17 0:48:56 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-10-17 0:48:56 Writing checkpoint to checkpoint_iter_7.hdf5"
+      "T00 ERR ... 2024-10-18 5:17:11 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Writing checkpoint to checkpoint_iter_7.hdf5"
      ]
     },
     {
@@ -6891,28 +6870,28 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.10755947e-05 RMS Dmat=0.0006341409492 MaxDmat=0.003653548682\r\n",
-      "T00 ERR ... 2024-10-17 0:48:56 Region:polarregion 1 is converged deltaE=6.550771842e-06\r\n",
-      "T00 ERR ... 2024-10-17 0:48:56 --Total Energy all regions -39.72069171\r\n",
-      "T00 ERR ... 2024-10-17 0:48:56 --Inter Region SCF Iteration 8 of 50\r\n",
-      "T00 ERR ... 2024-10-17 0:48:56 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-10-17 0:48:56 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:56 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.107559467e-05 RMS Dmat=0.0006341409491 MaxDmat=0.003653548681\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Region:polarregion 1 is converged deltaE=6.550771843e-06\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 --Total Energy all regions -39.72069171\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 --Inter Region SCF Iteration 8 of 50\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-10-17 0:48:56 Using 2 threads\r\n",
-      "T00 ERR ... 2024-10-17 0:48:56 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Using 2 threads\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 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 ... 2024-10-17 0:48:56 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-10-17 0:48:56 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-10-17 0:48:56 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-10-17 0:48:56 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-10-17 0:48:56 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:48:56 Convergence Options:\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 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",
@@ -6922,10 +6901,10 @@
       "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 ... 2024-10-17 0:48:56 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-10-17 0:48:56 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:48:56 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-10-17 0:48:56 1350 External sites\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-10-18 5:17:11 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   +0.0089 +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",
@@ -6985,12 +6964,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:56 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:48:56 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-10-17 0:48:56 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-10-17 0:48:56 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-10-17 0:48:56 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-10-17 0:48:56 Calculating atom density for C"
+      "T00 ERR ... 2024-10-18 5:17:12 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:17:12 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-10-18 5:17:12 Using hybrid functional with alpha=0.25"
      ]
     },
     {
@@ -6998,7 +6974,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 Calculating atom density for H"
+      "T00 ERR ... 2024-10-18 5:17:12 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-10-18 5:17:12 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-10-18 5:17:12 Calculating atom density for C"
      ]
     },
     {
@@ -7006,10 +6984,18 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-10-18 5:17:12 Calculating atom density for H"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-10-18 5:17:12 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 Iteration 1 of 100"
+      "T00 ERR ... 2024-10-18 5:17:12 Iteration 1 of 100"
      ]
     },
     {
@@ -7017,11 +7003,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.1456674358\r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 DIIs error 0.219656572574\r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:12 Total Energy -40.1456674358\r\n",
+      "T00 ERR ... 2024-10-18 5:17:12 DIIs error 0.219656572574\r\n",
+      "T00 ERR ... 2024-10-18 5:17:12 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 Iteration 2 of 100"
+      "T00 ERR ... 2024-10-18 5:17:12 Iteration 2 of 100"
      ]
     },
     {
@@ -7029,11 +7015,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.1815858382\r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 DIIs error 0.128764125572\r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 Delta Etot -0.0359184023832\r\n",
+      "T00 ERR ... 2024-10-18 5:17:12 Total Energy -40.1815858382\r\n",
+      "T00 ERR ... 2024-10-18 5:17:12 DIIs error 0.128764125572\r\n",
+      "T00 ERR ... 2024-10-18 5:17:12 Delta Etot -0.0359184023832\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 Iteration 3 of 100"
+      "T00 ERR ... 2024-10-18 5:17:12 Iteration 3 of 100"
      ]
     },
     {
@@ -7041,11 +7027,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.1980600637\r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 DIIs error 0.0793380619141\r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 Delta Etot -0.0164742254361\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.1980600637\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 DIIs error 0.0793380619141\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Delta Etot -0.0164742254361\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 Iteration 4 of 100"
+      "T00 ERR ... 2024-10-18 5:17:13 Iteration 4 of 100"
      ]
     },
     {
@@ -7053,11 +7039,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.2287207798\r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 DIIs error 0.0296187555716\r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 Delta Etot -0.0306607161757\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.2287207798\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 DIIs error 0.0296187555716\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Delta Etot -0.0306607161757\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 Iteration 5 of 100"
+      "T00 ERR ... 2024-10-18 5:17:13 Iteration 5 of 100"
      ]
     },
     {
@@ -7065,11 +7051,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.2286128974\r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 DIIs error 0.0311988005347\r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 Delta Etot 0.000107882427095\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.2286128974\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 DIIs error 0.0311988005347\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Delta Etot 0.00010788242713\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 Iteration 6 of 100"
+      "T00 ERR ... 2024-10-18 5:17:13 Iteration 6 of 100"
      ]
     },
     {
@@ -7077,11 +7063,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.2309642283\r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 DIIs error 0.000318949140026\r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 Delta Etot -0.00235133091563\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.2309642283\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 DIIs error 0.000318949139971\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Delta Etot -0.00235133091562\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 Iteration 7 of 100"
+      "T00 ERR ... 2024-10-18 5:17:13 Iteration 7 of 100"
      ]
     },
     {
@@ -7089,11 +7075,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.2309644832\r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 DIIs error 2.04339949212e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 Delta Etot -2.54897543073e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.2309644832\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 DIIs error 2.04339949235e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Delta Etot -2.54897642549e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 Iteration 8 of 100"
+      "T00 ERR ... 2024-10-18 5:17:13 Iteration 8 of 100"
      ]
     },
     {
@@ -7101,11 +7087,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.2309644835\r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 DIIs error 1.08208146608e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 Delta Etot -2.43062459049e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.2309644835\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 DIIs error 1.08208146266e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Delta Etot -2.42984299348e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 Iteration 9 of 100"
+      "T00 ERR ... 2024-10-18 5:17:13 Iteration 9 of 100"
      ]
     },
     {
@@ -7113,11 +7099,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 Total Energy -40.2309644838\r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 DIIs error 3.49441975177e-06\r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 Delta Etot -3.89015042401e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.2309644838\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 DIIs error 3.49441972517e-06\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Delta Etot -3.89015042401e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:57 Iteration 10 of 100"
+      "T00 ERR ... 2024-10-18 5:17:13 Iteration 10 of 100"
      ]
     },
     {
@@ -7125,11 +7111,19 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Total Energy -40.2309644839\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 DIIs error 9.0913321459e-07\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Delta Etot -4.52757831226e-11\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.2309644839\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 DIIs error 9.09133197689e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Delta Etot -4.52615722679e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Iteration 11 of 100"
+      "T00 ERR ... 2024-10-18 5:17:13 Iteration 11 of 100"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Total Energy -40.2309644839"
      ]
     },
     {
@@ -7137,13 +7131,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Total Energy -40.2309644839\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 DIIs error 1.36335884078e-09\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Delta Etot -2.98427949019e-12\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Total Energy has converged to -2.98427949e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36335884e-09\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Final Single Point Energy -40.2309644839 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Final Local Exc contribution -5.18429664439 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Final Non Local Ex contribution -1.63926629433 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 DIIs error 1.36335749479e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Delta Etot -3.04112290905e-12\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Total Energy has converged to -3.04112291e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36335749e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Final Single Point Energy -40.2309644839 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Final Local Exc contribution -5.18429664439 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 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",
@@ -7163,17 +7156,17 @@
       "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 ... 2024-10-17 0:48:58 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0192977061247\r\n",
-      "\t\t dy=0.0353471737007\r\n",
-      "\t\t dz=-0.0142862509554\r\n",
+      "\t\t dy=0.0353471737008\r\n",
+      "\t\t dz=-0.0142862509553\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 DFT calculation took 1.808095731 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 DFT calculation took 1.817969801 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 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",
@@ -7188,22 +7181,22 @@
       "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 ... 2024-10-17 0:48:58 Using 2 threads\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Using 2 threads\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 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 ... 2024-10-17 0:48:58 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-10-18 5:17:13 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -7211,10 +7204,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Scissor shifting DFT energies by: 0 Hrt"
+      "T00 ERR ... 2024-10-18 5:17:13 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Scissor shifting DFT energies by: 0 Hrt"
      ]
     },
     {
@@ -7241,8 +7234,8 @@
       "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 ... 2024-10-17 0:48:58 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 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",
@@ -7261,27 +7254,27 @@
       "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 ... 2024-10-17 0:48:58 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 GW calculation took 0.131005377 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 DPR Correction\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58- Davidson ran for 0.00735788secs.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 GW calculation took 0.136623235 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 DPR Correction\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13- Davidson ran for 0.007423229secs.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 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 ...    \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",
@@ -7293,40 +7286,40 @@
       "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 ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.374586671074 eV  lamdba = +86.26 nm  = +22.8659  = -8.4913\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 ... 2024-10-17 0:48:58 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 DPR Correction\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58- Davidson ran for 0.008245741secs.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 DPR Correction\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13- Davidson ran for 0.008011436secs.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 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",
@@ -7355,11 +7348,11 @@
       "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 ... 2024-10-17 0:48:58 BSE calculation took 0.017944304 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 BSE calculation took 0.017998858 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:13 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1"
      ]
     },
@@ -7368,14 +7361,14 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 CG: #iterations: 2, estimated error: 2.73665623613e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:14 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:17:14 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:14 CG: #iterations: 2, estimated error: 2.73665623719e-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 ... 2024-10-17 0:48:58 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Writing checkpoint to checkpoint_iter_8.hdf5"
+      "T00 ERR ... 2024-10-18 5:17:14 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:17:14 Writing checkpoint to checkpoint_iter_8.hdf5"
      ]
     },
     {
@@ -7383,23 +7376,22 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.418497911e-06 RMS Dmat=0.0003010438458 MaxDmat=0.00173324349\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Region:polarregion 1 is converged deltaE=3.112542537e-06\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 --Total Energy all regions -39.72068217\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 --Inter Region SCF Iteration 9 of 50\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.418497946e-06 RMS Dmat=0.000301043846 MaxDmat=0.001733243491\r\n",
+      "T00 ERR ... 2024-10-18 5:17:14 Region:polarregion 1 is converged deltaE=3.112542539e-06\r\n",
+      "T00 ERR ... 2024-10-18 5:17:14 --Total Energy all regions -39.72068217\r\n",
+      "T00 ERR ... 2024-10-18 5:17:14 --Inter Region SCF Iteration 9 of 50\r\n",
+      "T00 ERR ... 2024-10-18 5:17:14 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:14 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:14 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Using 2 threads\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-10-18 5:17:14 Using 2 threads\r\n",
+      "T00 ERR ... 2024-10-18 5:17:14 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 ... 2024-10-17 0:48:58 Loaded DFT Basis Set 3-21G with 17 functions"
+      "T00 ERR ...   H   +29.6200 +0.7500 +6.2000"
      ]
     },
     {
@@ -7407,11 +7399,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Convergence Options:\r\n",
+      "T00 ERR ... 2024-10-18 5:17:14 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-10-18 5:17:14 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-10-18 5:17:14 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-10-18 5:17:14 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-10-18 5:17:14 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:17:14 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",
@@ -7421,10 +7414,10 @@
       "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 ... 2024-10-17 0:48:58 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 1350 External sites\r\n",
+      "T00 ERR ... 2024-10-18 5:17:14 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-10-18 5:17:14 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:17:14 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-10-18 5:17:14 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   +0.0090 +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",
@@ -7484,9 +7477,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Using hybrid functional with alpha=0.25"
+      "T00 ERR ... 2024-10-18 5:17:14 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:17:14 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-10-18 5:17:14 Using hybrid functional with alpha=0.25"
      ]
     },
     {
@@ -7494,9 +7487,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-10-17 0:48:58 Calculating atom density for C"
+      "T00 ERR ... 2024-10-18 5:17:14 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-10-18 5:17:14 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-10-18 5:17:14 Calculating atom density for C"
      ]
     },
     {
@@ -7504,7 +7497,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:59 Calculating atom density for H"
+      "T00 ERR ... 2024-10-18 5:17:15 Calculating atom density for H"
      ]
     },
     {
@@ -7512,10 +7505,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:59 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-10-18 5:17:15 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:59 Iteration 1 of 100"
+      "T00 ERR ... 2024-10-18 5:17:15 Iteration 1 of 100"
      ]
     },
     {
@@ -7523,11 +7516,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:59 Total Energy -40.145662034\r\n",
-      "T00 ERR ... 2024-10-17 0:48:59 DIIs error 0.219656569436\r\n",
-      "T00 ERR ... 2024-10-17 0:48:59 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.145662034\r\n",
+      "T00 ERR ... 2024-10-18 5:17:15 DIIs error 0.219656569436\r\n",
+      "T00 ERR ... 2024-10-18 5:17:15 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:59 Iteration 2 of 100"
+      "T00 ERR ... 2024-10-18 5:17:15 Iteration 2 of 100"
      ]
     },
     {
@@ -7535,11 +7528,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:59 Total Energy -40.1815804354\r\n",
-      "T00 ERR ... 2024-10-17 0:48:59 DIIs error 0.128764126109\r\n",
-      "T00 ERR ... 2024-10-17 0:48:59 Delta Etot -0.035918401391\r\n",
+      "T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.1815804354\r\n",
+      "T00 ERR ... 2024-10-18 5:17:15 DIIs error 0.128764126108\r\n",
+      "T00 ERR ... 2024-10-18 5:17:15 Delta Etot -0.035918401391\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:59 Iteration 3 of 100"
+      "T00 ERR ... 2024-10-18 5:17:15 Iteration 3 of 100"
      ]
     },
     {
@@ -7547,11 +7540,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:48:59 Total Energy -40.1980546609\r\n",
-      "T00 ERR ... 2024-10-17 0:48:59 DIIs error 0.0793380627148\r\n",
-      "T00 ERR ... 2024-10-17 0:48:59 Delta Etot -0.0164742255418\r\n",
+      "T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.1980546609\r\n",
+      "T00 ERR ... 2024-10-18 5:17:15 DIIs error 0.0793380627148\r\n",
+      "T00 ERR ... 2024-10-18 5:17:15 Delta Etot -0.0164742255418\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:48:59 Iteration 4 of 100"
+      "T00 ERR ... 2024-10-18 5:17:15 Iteration 4 of 100"
      ]
     },
     {
@@ -7559,11 +7552,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Total Energy -40.2287153768\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 DIIs error 0.0296186506909\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Delta Etot -0.0306607158465\r\n",
+      "T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.2287153768\r\n",
+      "T00 ERR ... 2024-10-18 5:17:15 DIIs error 0.0296186506909\r\n",
+      "T00 ERR ... 2024-10-18 5:17:15 Delta Etot -0.0306607158465\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Iteration 5 of 100"
+      "T00 ERR ... 2024-10-18 5:17:15 Iteration 5 of 100"
      ]
     },
     {
@@ -7571,11 +7564,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Total Energy -40.2286074947\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 DIIs error 0.0311986969051\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Delta Etot 0.000107882067383\r\n",
+      "T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.2286074947\r\n",
+      "T00 ERR ... 2024-10-18 5:17:15 DIIs error 0.0311986969051\r\n",
+      "T00 ERR ... 2024-10-18 5:17:15 Delta Etot 0.000107882067383\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Iteration 6 of 100"
+      "T00 ERR ... 2024-10-18 5:17:15 Iteration 6 of 100"
      ]
     },
     {
@@ -7583,11 +7576,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Total Energy -40.2309588254\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 DIIs error 0.00031894744451\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Delta Etot -0.00235133068763\r\n",
+      "T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.2309588254\r\n",
+      "T00 ERR ... 2024-10-18 5:17:15 DIIs error 0.000318947444474\r\n",
+      "T00 ERR ... 2024-10-18 5:17:15 Delta Etot -0.00235133068767\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Iteration 7 of 100"
+      "T00 ERR ... 2024-10-18 5:17:15 Iteration 7 of 100"
      ]
     },
     {
@@ -7595,11 +7588,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Total Energy -40.2309590803\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 DIIs error 2.04315894624e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Delta Etot -2.54895944352e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.2309590803\r\n",
+      "T00 ERR ... 2024-10-18 5:17:15 DIIs error 2.04315894971e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:15 Delta Etot -2.54895880403e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Iteration 8 of 100"
+      "T00 ERR ... 2024-10-18 5:17:15 Iteration 8 of 100"
      ]
     },
     {
@@ -7607,11 +7600,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Total Energy -40.2309590805\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 DIIs error 1.08205769852e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Delta Etot -2.43069564476e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.2309590805\r\n",
+      "T00 ERR ... 2024-10-18 5:17:15 DIIs error 1.08205770016e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:15 Delta Etot -2.43062459049e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Iteration 9 of 100"
+      "T00 ERR ... 2024-10-18 5:17:15 Iteration 9 of 100"
      ]
     },
     {
@@ -7619,11 +7612,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Total Energy -40.2309590809\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 DIIs error 3.4975992439e-06\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Delta Etot -3.889368827e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:17:15 Total Energy -40.2309590809\r\n",
+      "T00 ERR ... 2024-10-18 5:17:15 DIIs error 3.49759926075e-06\r\n",
+      "T00 ERR ... 2024-10-18 5:17:15 Delta Etot -3.89007936974e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Iteration 10 of 100"
+      "T00 ERR ... 2024-10-18 5:17:15 Iteration 10 of 100"
      ]
     },
     {
@@ -7631,11 +7624,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Total Energy -40.2309590809\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 DIIs error 9.0931544945e-07\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Delta Etot -4.52260451311e-11\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Total Energy -40.2309590809\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 DIIs error 9.09315458285e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Delta Etot -4.52189397038e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Iteration 11 of 100"
+      "T00 ERR ... 2024-10-18 5:17:16 Iteration 11 of 100"
      ]
     },
     {
@@ -7643,13 +7636,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Total Energy -40.230959081\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 DIIs error 1.36306039931e-09\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Delta Etot -3.0340174817e-12\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Total Energy has converged to -3.03401748e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3630604e-09\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Final Single Point Energy -40.230959081 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Final Local Exc contribution -5.18429663115 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Final Non Local Ex contribution -1.63926628975 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Total Energy -40.230959081\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 DIIs error 1.36305365773e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Delta Etot -2.95585778076e-12\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36305366e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Final Single Point Energy -40.230959081 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Final Local Exc contribution -5.18429663115 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 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",
@@ -7669,24 +7662,17 @@
       "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 ... 2024-10-17 0:49:0 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 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",
-      "T00 ERR ... Writing result to temp.orb"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 DFT calculation took 1.830452385 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "\t\t dz=-0.0142953891773\r\n",
+      "T00 ERR ... Writing result to temp.orb\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 DFT calculation took 1.807151617 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 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",
@@ -7701,22 +7687,18 @@
       "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 ... 2024-10-17 0:49:0 Using 2 threads\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Using 2 threads\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 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 ... 2024-10-17 0:49:0 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-10-18 5:17:16 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Loaded Auxbasis Set aux-def2-svp"
      ]
     },
     {
@@ -7724,10 +7706,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Scissor shifting DFT energies by: 0 Hrt"
+      "T00 ERR ... 2024-10-18 5:17:16 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -7735,6 +7717,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 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",
@@ -7754,8 +7740,8 @@
       "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 ... 2024-10-17 0:49:0 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 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",
@@ -7774,27 +7760,27 @@
       "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 ... 2024-10-17 0:49:0 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 GW calculation took 0.132925744 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 DPR Correction\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0- Davidson ran for 0.007269173secs.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 GW calculation took 0.135213714 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 DPR Correction\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16- Davidson ran for 0.007213325secs.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 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",
-      "T00 ERR ...   T =    2 Omega = +11.768436915408 eV  lamdba = +105.37 nm  = +22.9507  = -11.1823\r\n",
+      "T00 ERR ...   T =    2 Omega = +11.768436915407 eV  lamdba = +105.37 nm  = +22.9507  = -11.1823\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    3 Omega = +11.827074595569 eV  lamdba = +104.84 nm  = +22.4832  = -10.6561\r\n",
       "T00 ERR ...    \r\n",
@@ -7814,32 +7800,39 @@
       "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 ... 2024-10-17 0:49:0 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 DPR Correction\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0- Davidson ran for 0.008194963secs.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 DPR Correction\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 iter\tSearch Space\tNorm"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16- Davidson ran for 0.009194822secs.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 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 ...            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 = +13.899924493520 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 ...            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 = +13.966211980022 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 ...   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 ...            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",
@@ -7847,11 +7840,11 @@
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601152862158 eV  lamdba = +84.92 nm  = +22.7822  = +0.3232  = -8.5043\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0460 dy = -0.1295 dz = -0.2160 |d|^2 = +0.0656 f = +0.0234\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0460 dy = +0.1295 dz = +0.2160 |d|^2 = +0.0656 f = +0.0234\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 60.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    6 Omega = +14.637499005976 eV  lamdba = +84.71 nm  = +22.8481  = +0.2777  = -8.4883\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1206 dy = +0.0280 dz = -0.0821 |d|^2 = +0.0221 f = +0.0079\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1206 dy = -0.0280 dz = +0.0821 |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 = +14.990772476224 eV  lamdba = +82.72 nm  = +22.8543  = +0.7066  = -8.5701\r\n",
@@ -7862,17 +7855,17 @@
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +15.998982402875 eV  lamdba = +77.50 nm  = +23.1683  = +2.1886  = -9.3578\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8941 dy = +0.8746 dz = -0.5875 |d|^2 = +1.9094 f = +0.7484\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8941 dy = -0.8746 dz = +0.5875 |d|^2 = +1.9094 f = +0.7484\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 60.4%\r\n",
       "T00 ERR ... \r\n",
       "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 ...            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 ... 2024-10-17 0:49:0 BSE calculation took 0.017967445 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 BSE calculation took 0.019049774 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:49:0 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1"
      ]
     },
@@ -7881,7 +7874,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:1 Evaluating interaction between polarregion 1 and staticregion 2"
+      "T00 ERR ... 2024-10-18 5:17:16 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 CG: #iterations: 1, estimated error: 4.8107326671e-05"
      ]
     },
     {
@@ -7889,13 +7884,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:1 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:1 CG: #iterations: 1, estimated error: 4.81073266672e-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 ... 2024-10-17 0:49:1 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-10-17 0:49:1 Writing checkpoint to checkpoint_iter_9.hdf5"
+      "T00 ERR ... 2024-10-18 5:17:16 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Writing checkpoint to checkpoint_iter_9.hdf5"
      ]
     },
     {
@@ -7903,35 +7896,28 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=3.124694274e-06 RMS Dmat=0.0001436156626 MaxDmat=0.0008267815794\r\n",
-      "T00 ERR ... 2024-10-17 0:49:1 Region:polarregion 1 is converged deltaE=1.4534951e-06\r\n",
-      "T00 ERR ... 2024-10-17 0:49:1 --Total Energy all regions -39.7206776\r\n",
-      "T00 ERR ... 2024-10-17 0:49:1 --Inter Region SCF Iteration 10 of 50\r\n",
-      "T00 ERR ... 2024-10-17 0:49:1 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-10-17 0:49:1 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:49:1 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=3.124694317e-06 RMS Dmat=0.0001436156626 MaxDmat=0.0008267815796\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Region:polarregion 1 is converged deltaE=1.4534951e-06\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 --Total Energy all regions -39.7206776\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 --Inter Region SCF Iteration 10 of 50\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-10-17 0:49:1 Using 2 threads\r\n",
-      "T00 ERR ... 2024-10-17 0:49:1 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Using 2 threads\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 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 ... 2024-10-17 0:49:1 Loaded DFT Basis Set 3-21G with 17 functions"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:1 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-10-17 0:49:1 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-10-17 0:49:1 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-10-17 0:49:1 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:49:1 Convergence Options:\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 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",
@@ -7941,10 +7927,10 @@
       "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 ... 2024-10-17 0:49:1 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-10-17 0:49:1 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:49:1 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-10-17 0:49:1 1350 External sites\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 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   +0.0090 +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",
@@ -8004,19 +7990,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:1 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:49:1 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-10-17 0:49:1 Using hybrid functional with alpha=0.25"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:1 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-10-17 0:49:1 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-10-17 0:49:1 Calculating atom density for C"
+      "T00 ERR ... 2024-10-18 5:17:16 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-10-18 5:17:16 Calculating atom density for C"
      ]
     },
     {
@@ -8024,7 +8003,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Calculating atom density for H"
+      "T00 ERR ... 2024-10-18 5:17:17 Calculating atom density for H"
      ]
     },
     {
@@ -8032,10 +8011,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-10-18 5:17:17 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Iteration 1 of 100"
+      "T00 ERR ... 2024-10-18 5:17:17 Iteration 1 of 100"
      ]
     },
     {
@@ -8043,11 +8022,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.1456604338\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 DIIs error 0.219656568785\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:17 Total Energy -40.1456604338\r\n",
+      "T00 ERR ... 2024-10-18 5:17:17 DIIs error 0.219656568785\r\n",
+      "T00 ERR ... 2024-10-18 5:17:17 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Iteration 2 of 100"
+      "T00 ERR ... 2024-10-18 5:17:17 Iteration 2 of 100"
      ]
     },
     {
@@ -8055,11 +8034,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.1815788354\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 DIIs error 0.128764126716\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Delta Etot -0.035918401647\r\n",
+      "T00 ERR ... 2024-10-18 5:17:17 Total Energy -40.1815788354\r\n",
+      "T00 ERR ... 2024-10-18 5:17:17 DIIs error 0.128764126716\r\n",
+      "T00 ERR ... 2024-10-18 5:17:17 Delta Etot -0.0359184016471\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Iteration 3 of 100"
+      "T00 ERR ... 2024-10-18 5:17:17 Iteration 3 of 100"
      ]
     },
     {
@@ -8067,11 +8046,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.1980530614\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 DIIs error 0.0793380631784\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Delta Etot -0.016474225941\r\n",
+      "T00 ERR ... 2024-10-18 5:17:17 Total Energy -40.1980530614\r\n",
+      "T00 ERR ... 2024-10-18 5:17:17 DIIs error 0.0793380631784\r\n",
+      "T00 ERR ... 2024-10-18 5:17:17 Delta Etot -0.0164742259409\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Iteration 4 of 100"
+      "T00 ERR ... 2024-10-18 5:17:17 Iteration 4 of 100"
      ]
     },
     {
@@ -8079,11 +8058,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.2287137776\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 DIIs error 0.0296185989468\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Delta Etot -0.0306607162724\r\n",
+      "T00 ERR ... 2024-10-18 5:17:17 Total Energy -40.2287137776\r\n",
+      "T00 ERR ... 2024-10-18 5:17:17 DIIs error 0.0296185989468\r\n",
+      "T00 ERR ... 2024-10-18 5:17:17 Delta Etot -0.0306607162724\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Iteration 5 of 100"
+      "T00 ERR ... 2024-10-18 5:17:17 Iteration 5 of 100"
      ]
     },
     {
@@ -8091,11 +8070,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.2286058958\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 DIIs error 0.0311986456688\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Delta Etot 0.000107881870193\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Total Energy -40.2286058958\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 DIIs error 0.0311986456688\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Delta Etot 0.000107881870164\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Iteration 6 of 100"
+      "T00 ERR ... 2024-10-18 5:17:18 Iteration 6 of 100"
      ]
     },
     {
@@ -8103,11 +8082,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.2309572264\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 DIIs error 0.000318946537708\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Delta Etot -0.00235133061727\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Total Energy -40.2309572264\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 DIIs error 0.000318946537681\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Delta Etot -0.00235133061725\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Iteration 7 of 100"
+      "T00 ERR ... 2024-10-18 5:17:18 Iteration 7 of 100"
      ]
     },
     {
@@ -8115,11 +8094,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.2309574813\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 DIIs error 2.04304566778e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Delta Etot -2.54895084595e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Total Energy -40.2309574813\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 DIIs error 2.0430456682e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Delta Etot -2.54895063279e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Iteration 8 of 100"
+      "T00 ERR ... 2024-10-18 5:17:18 Iteration 8 of 100"
      ]
     },
     {
@@ -8127,11 +8106,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.2309574815\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 DIIs error 1.08204648088e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Delta Etot -2.42934561356e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Total Energy -40.2309574815\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 DIIs error 1.08204648195e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Delta Etot -2.42991404775e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Iteration 9 of 100"
+      "T00 ERR ... 2024-10-18 5:17:18 Iteration 9 of 100"
      ]
     },
     {
@@ -8139,11 +8118,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.2309574819\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 DIIs error 3.49909565457e-06\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Delta Etot -3.88979515265e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Total Energy -40.2309574819\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 DIIs error 3.49909568355e-06\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Delta Etot -3.88880039282e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Iteration 10 of 100"
+      "T00 ERR ... 2024-10-18 5:17:18 Iteration 10 of 100"
      ]
     },
     {
@@ -8151,11 +8130,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.230957482\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 DIIs error 9.09400780008e-07\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Delta Etot -4.52899939773e-11\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Total Energy -40.230957482\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 DIIs error 9.09400780263e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Delta Etot -4.53042048321e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Iteration 11 of 100"
+      "T00 ERR ... 2024-10-18 5:17:18 Iteration 11 of 100"
      ]
     },
     {
@@ -8163,13 +8142,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Total Energy -40.230957482\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 DIIs error 1.36293635168e-09\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Delta Etot -3.0340174817e-12\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Total Energy has converged to -3.03401748e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36293635e-09\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Final Single Point Energy -40.230957482 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Final Local Exc contribution -5.18429662622 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Final Non Local Ex contribution -1.63926628795 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Total Energy -40.230957482\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 DIIs error 1.36291840082e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Delta Etot -3.05533376377e-12\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Total Energy has converged to -3.05533376e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3629184e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Final Single Point Energy -40.230957482 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Final Local Exc contribution -5.18429662622 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 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",
@@ -8189,17 +8168,17 @@
       "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 ... 2024-10-17 0:49:2 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 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\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 DFT calculation took 1.812563211 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 DFT calculation took 1.808405545 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 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",
@@ -8214,18 +8193,22 @@
       "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 ... 2024-10-17 0:49:2 Using 2 threads\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Using 2 threads\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 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 ... 2024-10-17 0:49:2 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-10-17 0:49:2 Loaded Auxbasis Set aux-def2-svp"
+      "T00 ERR ... 2024-10-18 5:17:18 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -8233,10 +8216,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-10-18 5:17:18 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Scissor shifting DFT energies by: 0 Hrt"
      ]
     },
     {
@@ -8244,10 +8227,6 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 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",
@@ -8267,8 +8246,8 @@
       "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 ... 2024-10-17 0:49:3 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 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",
@@ -8287,27 +8266,27 @@
       "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 ... 2024-10-17 0:49:3 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 GW calculation took 0.131108005 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 DPR Correction\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3- Davidson ran for 0.007361186secs.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 GW calculation took 0.134263549 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 DPR Correction\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18- Davidson ran for 0.007286643secs.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 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",
-      "T00 ERR ...   T =    2 Omega = +11.768459600269 eV  lamdba = +105.37 nm  = +22.9507  = -11.1823\r\n",
+      "T00 ERR ...   T =    2 Omega = +11.768459600268 eV  lamdba = +105.37 nm  = +22.9507  = -11.1823\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    3 Omega = +11.827147917114 eV  lamdba = +104.84 nm  = +22.4836  = -10.6565\r\n",
       "T00 ERR ...    \r\n",
@@ -8327,43 +8306,36 @@
       "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 ... 2024-10-17 0:49:3 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 DPR Correction\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3    1           35 \t 1.29e-02 \t  0.00% converged"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3- Davidson ran for 0.011221797secs.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 DPR Correction\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18- Davidson ran for 0.007991398secs.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 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",
+      "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",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    2 Omega = +13.899890198140 eV  lamdba = +89.21 nm  = +21.2939  = +1.0286  = -8.4226\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1894 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6512 f = +0.2218\r\n",
+      "T00 ERR ...   S =    2 Omega = +13.899890198139 eV  lamdba = +89.21 nm  = +21.2939  = +1.0286  = -8.4226\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1894 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 = +13.966235210321 eV  lamdba = +88.79 nm  = +21.3573  = +1.1860  = -8.5771\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3192 dz = -0.6421 |d|^2 = +0.9015 f = +0.3085\r\n",
+      "T00 ERR ...   S =    3 Omega = +13.966235210320 eV  lamdba = +88.79 nm  = +21.3573  = +1.1860  = -8.5771\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3192 dz = +0.6421 |d|^2 = +0.9015 f = +0.3085\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551129761586 eV  lamdba = +85.22 nm  = +22.7162  = +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 = +14.601150360765 eV  lamdba = +84.92 nm  = +22.7821  = +0.3233  = -8.5043\r\n",
@@ -8388,11 +8360,11 @@
       "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 ... 2024-10-17 0:49:3 BSE calculation took 0.021139961 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 BSE calculation took 0.017746222 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:18 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1"
      ]
     },
@@ -8401,9 +8373,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 CG: #iterations: 1, estimated error: 2.35101934236e-05"
+      "T00 ERR ... 2024-10-18 5:17:19 Evaluating interaction between polarregion 1 and staticregion 2"
      ]
     },
     {
@@ -8411,11 +8381,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
+      "T00 ERR ... 2024-10-18 5:17:19 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:19 CG: #iterations: 1, estimated error: 2.35101933825e-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 ... 2024-10-17 0:49:3 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Writing checkpoint to checkpoint_iter_10.hdf5"
+      "T00 ERR ... 2024-10-18 5:17:19 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:17:19 Writing checkpoint to checkpoint_iter_10.hdf5"
      ]
     },
     {
@@ -8423,28 +8395,35 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.355845261e-07 RMS Dmat=6.754438208e-05 MaxDmat=0.0003882751723\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Region:polarregion 1 is converged deltaE=7.103651362e-07\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 --Total Energy all regions -39.72067635\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 --Inter Region SCF Iteration 11 of 50\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.355845119e-07 RMS Dmat=6.754438184e-05 MaxDmat=0.0003882751708\r\n",
+      "T00 ERR ... 2024-10-18 5:17:19 Region:polarregion 1 is converged deltaE=7.103651344e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:17:19 --Total Energy all regions -39.72067635\r\n",
+      "T00 ERR ... 2024-10-18 5:17:19 --Inter Region SCF Iteration 11 of 50\r\n",
+      "T00 ERR ... 2024-10-18 5:17:19 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:19 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:19 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Using 2 threads\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-10-18 5:17:19 Using 2 threads\r\n",
+      "T00 ERR ... 2024-10-18 5:17:19 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 ... 2024-10-17 0:49:3 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Convergence Options:\r\n",
+      "T00 ERR ... 2024-10-18 5:17:19 Loaded DFT Basis Set 3-21G with 17 functions"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-10-18 5:17:19 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-10-18 5:17:19 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-10-18 5:17:19 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-10-18 5:17:19 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:17:19 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",
@@ -8454,10 +8433,10 @@
       "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 ... 2024-10-17 0:49:3 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 1350 External sites\r\n",
+      "T00 ERR ... 2024-10-18 5:17:19 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-10-18 5:17:19 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:17:19 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-10-18 5:17:19 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",
@@ -8517,12 +8496,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-10-17 0:49:3 Calculating atom density for C"
+      "T00 ERR ... 2024-10-18 5:17:19 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:17:19 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-10-18 5:17:19 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-10-18 5:17:19 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -8530,7 +8507,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:4 Calculating atom density for H"
+      "T00 ERR ... 2024-10-18 5:17:19 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-10-18 5:17:19 Calculating atom density for C"
      ]
     },
     {
@@ -8538,10 +8516,18 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:4 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-10-18 5:17:19 Calculating atom density for H"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:4 Iteration 1 of 100"
+      "T00 ERR ... 2024-10-18 5:17:20 Iteration 1 of 100"
      ]
     },
     {
@@ -8549,11 +8535,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:4 Total Energy -40.1456588366\r\n",
-      "T00 ERR ... 2024-10-17 0:49:4 DIIs error 0.219656567759\r\n",
-      "T00 ERR ... 2024-10-17 0:49:4 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.1456588366\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 DIIs error 0.219656567759\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:4 Iteration 2 of 100"
+      "T00 ERR ... 2024-10-18 5:17:20 Iteration 2 of 100"
      ]
     },
     {
@@ -8561,11 +8547,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:4 Total Energy -40.1815772378\r\n",
-      "T00 ERR ... 2024-10-17 0:49:4 DIIs error 0.1287641267\r\n",
-      "T00 ERR ... 2024-10-17 0:49:4 Delta Etot -0.0359184011559\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.1815772378\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 DIIs error 0.1287641267\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 Delta Etot -0.0359184011559\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:4 Iteration 3 of 100"
+      "T00 ERR ... 2024-10-18 5:17:20 Iteration 3 of 100"
      ]
     },
     {
@@ -8573,11 +8559,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:4 Total Energy -40.1980514636\r\n",
-      "T00 ERR ... 2024-10-17 0:49:4 DIIs error 0.0793380633235\r\n",
-      "T00 ERR ... 2024-10-17 0:49:4 Delta Etot -0.0164742258369\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.1980514636\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 DIIs error 0.0793380633235\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 Delta Etot -0.0164742258369\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:4 Iteration 4 of 100"
+      "T00 ERR ... 2024-10-18 5:17:20 Iteration 4 of 100"
      ]
     },
     {
@@ -8585,11 +8571,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:4 Total Energy -40.2287121796\r\n",
-      "T00 ERR ... 2024-10-17 0:49:4 DIIs error 0.0296185737691\r\n",
-      "T00 ERR ... 2024-10-17 0:49:4 Delta Etot -0.0306607159857\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.2287121796\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 DIIs error 0.0296185737691\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 Delta Etot -0.0306607159857\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:4 Iteration 5 of 100"
+      "T00 ERR ... 2024-10-18 5:17:20 Iteration 5 of 100"
      ]
     },
     {
@@ -8597,11 +8583,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:4 Total Energy -40.2286042978\r\n",
-      "T00 ERR ... 2024-10-17 0:49:4 DIIs error 0.0311986208618\r\n",
-      "T00 ERR ... 2024-10-17 0:49:4 Delta Etot 0.000107881798925\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.2286042978\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 DIIs error 0.0311986208618\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 Delta Etot 0.00010788179889\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:4 Iteration 6 of 100"
+      "T00 ERR ... 2024-10-18 5:17:20 Iteration 6 of 100"
      ]
     },
     {
@@ -8609,11 +8595,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:4 Total Energy -40.2309556284\r\n",
-      "T00 ERR ... 2024-10-17 0:49:4 DIIs error 0.000318946182119\r\n",
-      "T00 ERR ... 2024-10-17 0:49:4 Delta Etot -0.00235133055183\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.2309556284\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 DIIs error 0.000318946182089\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 Delta Etot -0.00235133055178\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:4 Iteration 7 of 100"
+      "T00 ERR ... 2024-10-18 5:17:20 Iteration 7 of 100"
      ]
     },
     {
@@ -8621,11 +8607,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Total Energy -40.2309558832\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 DIIs error 2.04299058727e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Delta Etot -2.54894743534e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.2309558832\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 DIIs error 2.0429905849e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 Delta Etot -2.54894729323e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Iteration 8 of 100"
+      "T00 ERR ... 2024-10-18 5:17:20 Iteration 8 of 100"
      ]
     },
     {
@@ -8633,11 +8619,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Total Energy -40.2309558835\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 DIIs error 1.08204104827e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Delta Etot -2.42962983066e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.2309558835\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 DIIs error 1.08204104445e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 Delta Etot -2.42920350502e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Iteration 9 of 100"
+      "T00 ERR ... 2024-10-18 5:17:20 Iteration 9 of 100"
      ]
     },
     {
@@ -8645,11 +8631,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Total Energy -40.2309558839\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 DIIs error 3.49982306625e-06\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Delta Etot -3.88823195863e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.2309558839\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 DIIs error 3.49982301814e-06\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 Delta Etot -3.88880039282e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Iteration 10 of 100"
+      "T00 ERR ... 2024-10-18 5:17:20 Iteration 10 of 100"
      ]
     },
     {
@@ -8657,11 +8643,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Total Energy -40.2309558839\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 DIIs error 9.09442068808e-07\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Delta Etot -4.53326265415e-11\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.2309558839\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 DIIs error 9.09442027763e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 Delta Etot -4.53184156868e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Iteration 11 of 100"
+      "T00 ERR ... 2024-10-18 5:17:20 Iteration 11 of 100"
      ]
     },
     {
@@ -8669,13 +8655,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Total Energy -40.2309558839\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 DIIs error 1.36281155585e-09\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Delta Etot -2.95585778076e-12\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36281156e-09\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Final Single Point Energy -40.2309558839 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Final Local Exc contribution -5.18429662278 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Final Non Local Ex contribution -1.6392662868 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 Total Energy -40.2309558839\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 DIIs error 1.36281185802e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 Delta Etot -2.9487523534e-12\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 Total Energy has converged to -2.94875235e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36281186e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 Final Single Point Energy -40.2309558839 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 Final Local Exc contribution -5.18429662278 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 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",
@@ -8695,17 +8681,17 @@
       "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 ... 2024-10-17 0:49:5 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 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 ... 2024-10-17 0:49:5 DFT calculation took 1.807591657 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 DFT calculation took 1.808710095 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 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",
@@ -8720,21 +8706,20 @@
       "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 ... 2024-10-17 0:49:5 Using 2 threads\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 Using 2 threads\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 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 ... 2024-10-17 0:49:5 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Calculated Mmn_beta (3-center-repulsion x orbitals)  "
+      "T00 ERR ... 2024-10-18 5:17:20 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 Calculating Mmn_beta (3-center-repulsion x orbitals)  "
      ]
     },
     {
@@ -8742,7 +8727,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-10-18 5:17:20 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:20 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -8750,10 +8736,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Scissor shifting DFT energies by: 0 Hrt"
+      "T00 ERR ... 2024-10-18 5:17:21 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Scissor shifting DFT energies by: 0 Hrt"
      ]
     },
     {
@@ -8780,8 +8766,8 @@
       "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 ... 2024-10-17 0:49:5 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 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",
@@ -8800,25 +8786,25 @@
       "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 ... 2024-10-17 0:49:5 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 GW calculation took 0.133699489 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 DPR Correction\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5- Davidson ran for 0.007833434secs.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 GW calculation took 0.130601703 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 DPR Correction\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21- Davidson ran for 0.00725354secs.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +11.590344971899 eV  lamdba = +106.99 nm  = +22.7897  = -11.1994\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",
@@ -8828,11 +8814,11 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    5 Omega = +13.656575507219 eV  lamdba = +90.80 nm  = +22.2469  = -8.5903\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    6 Omega = +13.750177897105 eV  lamdba = +90.18 nm  = +22.2952  = -8.5451\r\n",
+      "T00 ERR ...   T =    6 Omega = +13.750177897104 eV  lamdba = +90.18 nm  = +22.2952  = -8.5451\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.943357642800 eV  lamdba = +88.93 nm  = +22.3953  = -8.4519\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129606648008 eV  lamdba = +87.76 nm  = +22.7313  = -8.6017\r\n",
+      "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",
@@ -8840,47 +8826,47 @@
       "T00 ERR ...   T =   10 Omega = +14.374752757973 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 ... 2024-10-17 0:49:5 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 DPR Correction\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5- Davidson ran for 0.008041404secs.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 DPR Correction\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21- Davidson ran for 0.008237411secs.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 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 ...            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 ...            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 = +14.551119373006 eV  lamdba = +85.22 nm  = +22.7161  = +0.3388  = -8.5038\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 ...            HOMO-0   -> LUMO+1    : 77.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601149540692 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 ...            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 ...            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 ...            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 = +14.990795226243 eV  lamdba = +82.72 nm  = +22.8544  = +0.7066  = -8.5701\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 ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.014806800724 eV  lamdba = +82.59 nm  = +22.9069  = +0.6670  = -8.5590\r\n",
@@ -8894,11 +8880,11 @@
       "T00 ERR ...   S =   10 Omega = +16.031817507850 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 ... 2024-10-17 0:49:5 BSE calculation took 0.018427238 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 BSE calculation took 0.017937613 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Evaluating interaction between polarregion 1 and qmregion 0"
+      "T00 ERR ... 2024-10-18 5:17:21 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Evaluating interaction between polarregion 1 and qmregion 0"
      ]
     },
     {
@@ -8914,14 +8900,14 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 CG: #iterations: 1, estimated error: 1.15274917525e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 CG: #iterations: 1, estimated error: 1.15274917948e-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 ... 2024-10-17 0:49:5 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Writing checkpoint to checkpoint_iter_11.hdf5"
+      "T00 ERR ... 2024-10-18 5:17:21 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Writing checkpoint to checkpoint_iter_11.hdf5"
      ]
     },
     {
@@ -8929,28 +8915,28 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.075990653e-06 RMS Dmat=3.268857238e-05 MaxDmat=0.0001881162356\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Region:polarregion 1 is converged deltaE=3.385795555e-07\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 --Total Energy all regions -39.72067494\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 --Inter Region SCF Iteration 12 of 50\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.075990646e-06 RMS Dmat=3.268857267e-05 MaxDmat=0.0001881162372\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Region:polarregion 1 is converged deltaE=3.385795574e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 --Total Energy all regions -39.72067494\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 --Inter Region SCF Iteration 12 of 50\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Using 2 threads\r\n",
-      "T00 ERR ... 2024-10-17 0:49:5 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Using 2 threads\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 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 ... 2024-10-17 0:49:5 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-10-17 0:49:6 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-10-17 0:49:6 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-10-17 0:49:6 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-10-17 0:49:6 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:49:6 Convergence Options:\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 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",
@@ -8960,10 +8946,10 @@
       "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 ... 2024-10-17 0:49:6 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-10-17 0:49:6 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:49:6 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-10-17 0:49:6 1350 External sites\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 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",
@@ -9023,19 +9009,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:6 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:49:6 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-10-17 0:49:6 Using hybrid functional with alpha=0.25"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:6 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-10-17 0:49:6 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-10-17 0:49:6 Calculating atom density for C"
+      "T00 ERR ... 2024-10-18 5:17:21 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-10-18 5:17:21 Calculating atom density for C"
      ]
     },
     {
@@ -9043,7 +9022,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:6 Calculating atom density for H"
+      "T00 ERR ... 2024-10-18 5:17:22 Calculating atom density for H"
      ]
     },
     {
@@ -9051,10 +9030,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:6 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-10-18 5:17:22 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:6 Iteration 1 of 100"
+      "T00 ERR ... 2024-10-18 5:17:22 Iteration 1 of 100"
      ]
     },
     {
@@ -9062,11 +9041,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.1456579855\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 DIIs error 0.219656567285\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:22 Total Energy -40.1456579855\r\n",
+      "T00 ERR ... 2024-10-18 5:17:22 DIIs error 0.219656567285\r\n",
+      "T00 ERR ... 2024-10-18 5:17:22 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Iteration 2 of 100"
+      "T00 ERR ... 2024-10-18 5:17:22 Iteration 2 of 100"
      ]
     },
     {
@@ -9074,11 +9053,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.1815763865\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 DIIs error 0.128764126699\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Delta Etot -0.0359184009341\r\n",
+      "T00 ERR ... 2024-10-18 5:17:22 Total Energy -40.1815763865\r\n",
+      "T00 ERR ... 2024-10-18 5:17:22 DIIs error 0.128764126699\r\n",
+      "T00 ERR ... 2024-10-18 5:17:22 Delta Etot -0.0359184009341\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Iteration 3 of 100"
+      "T00 ERR ... 2024-10-18 5:17:22 Iteration 3 of 100"
      ]
     },
     {
@@ -9086,11 +9065,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.1980506123\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 DIIs error 0.0793380633948\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Delta Etot -0.0164742257932\r\n",
+      "T00 ERR ... 2024-10-18 5:17:22 Total Energy -40.1980506123\r\n",
+      "T00 ERR ... 2024-10-18 5:17:22 DIIs error 0.0793380633948\r\n",
+      "T00 ERR ... 2024-10-18 5:17:22 Delta Etot -0.0164742257932\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Iteration 4 of 100"
+      "T00 ERR ... 2024-10-18 5:17:22 Iteration 4 of 100"
      ]
     },
     {
@@ -9098,11 +9077,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.2287113281\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 DIIs error 0.02961856188\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Delta Etot -0.0306607158591\r\n",
+      "T00 ERR ... 2024-10-18 5:17:22 Total Energy -40.2287113281\r\n",
+      "T00 ERR ... 2024-10-18 5:17:22 DIIs error 0.02961856188\r\n",
+      "T00 ERR ... 2024-10-18 5:17:22 Delta Etot -0.0306607158591\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Iteration 5 of 100"
+      "T00 ERR ... 2024-10-18 5:17:22 Iteration 5 of 100"
      ]
     },
     {
@@ -9110,11 +9089,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.2286034464\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 DIIs error 0.0311986091432\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Delta Etot 0.000107881764421\r\n",
+      "T00 ERR ... 2024-10-18 5:17:22 Total Energy -40.2286034464\r\n",
+      "T00 ERR ... 2024-10-18 5:17:22 DIIs error 0.0311986091432\r\n",
+      "T00 ERR ... 2024-10-18 5:17:22 Delta Etot 0.000107881764421\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Iteration 6 of 100"
+      "T00 ERR ... 2024-10-18 5:17:22 Iteration 6 of 100"
      ]
     },
     {
@@ -9122,11 +9101,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.2309547769\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 DIIs error 0.000318946011489\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Delta Etot -0.0023513305211\r\n",
+      "T00 ERR ... 2024-10-18 5:17:22 Total Energy -40.2309547769\r\n",
+      "T00 ERR ... 2024-10-18 5:17:22 DIIs error 0.000318946011558\r\n",
+      "T00 ERR ... 2024-10-18 5:17:22 Delta Etot -0.00235133052112\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Iteration 7 of 100"
+      "T00 ERR ... 2024-10-18 5:17:22 Iteration 7 of 100"
      ]
     },
     {
@@ -9134,11 +9113,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.2309550318\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 DIIs error 2.0429643815e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Delta Etot -2.54894565899e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Total Energy -40.2309550318\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 DIIs error 2.04296438093e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Delta Etot -2.54894530372e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Iteration 8 of 100"
+      "T00 ERR ... 2024-10-18 5:17:23 Iteration 8 of 100"
      ]
     },
     {
@@ -9146,11 +9125,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.230955032\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 DIIs error 1.08203845919e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Delta Etot -2.43062459049e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Total Energy -40.230955032\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 DIIs error 1.08203845956e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Delta Etot -2.43090880758e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Iteration 9 of 100"
+      "T00 ERR ... 2024-10-18 5:17:23 Iteration 9 of 100"
      ]
     },
     {
@@ -9158,11 +9137,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.2309550324\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 DIIs error 3.50016890436e-06\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Delta Etot -3.88801879581e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Total Energy -40.2309550324\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 DIIs error 3.5001689086e-06\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Delta Etot -3.88837406717e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Iteration 10 of 100"
+      "T00 ERR ... 2024-10-18 5:17:23 Iteration 10 of 100"
      ]
     },
     {
@@ -9170,11 +9149,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.2309550325\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 DIIs error 9.09461770187e-07\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Delta Etot -4.53397319689e-11\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Total Energy -40.2309550325\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 DIIs error 9.0946175014e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Delta Etot -4.53752591056e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Iteration 11 of 100"
+      "T00 ERR ... 2024-10-18 5:17:23 Iteration 11 of 100"
      ]
     },
     {
@@ -9182,13 +9161,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Total Energy -40.2309550325\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 DIIs error 1.36286005848e-09\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Delta Etot -3.02691205434e-12\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Total Energy has converged to -3.02691205e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36286006e-09\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Final Single Point Energy -40.2309550325 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Final Local Exc contribution -5.18429662116 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Final Non Local Ex contribution -1.63926628625 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Total Energy -40.2309550325\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 DIIs error 1.36285778541e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Delta Etot -2.8990143619e-12\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Total Energy has converged to -2.89901436e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36285779e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Final Single Point Energy -40.2309550325 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Final Local Exc contribution -5.18429662116 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 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",
@@ -9208,17 +9187,17 @@
       "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 ... 2024-10-17 0:49:7 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 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 ... 2024-10-17 0:49:7 DFT calculation took 1.882255498 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 DFT calculation took 1.884658741 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 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",
@@ -9233,21 +9212,21 @@
       "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 ... 2024-10-17 0:49:7 Using 2 threads\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Using 2 threads\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 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 ... 2024-10-17 0:49:7 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Calculated Mmn_beta (3-center-repulsion x orbitals)  "
+      "T00 ERR ... 2024-10-18 5:17:23 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Calculated Mmn_beta (3-center-repulsion x orbitals)  "
      ]
     },
     {
@@ -9255,7 +9234,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-10-18 5:17:23 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -9263,10 +9242,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-10-17 0:49:7 Scissor shifting DFT energies by: 0 Hrt"
+      "T00 ERR ... 2024-10-18 5:17:23 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Scissor shifting DFT energies by: 0 Hrt"
      ]
     },
     {
@@ -9293,8 +9272,8 @@
       "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 ... 2024-10-17 0:49:8 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 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",
@@ -9313,27 +9292,27 @@
       "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 ... 2024-10-17 0:49:8 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 GW calculation took 0.132499366 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 DPR Correction\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8- Davidson ran for 0.007290307secs.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 GW calculation took 0.140059706 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 DPR Correction\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23- Davidson ran for 0.007206112secs.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 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",
-      "T00 ERR ...   T =    2 Omega = +11.768476464369 eV  lamdba = +105.37 nm  = +22.9508  = -11.1824\r\n",
+      "T00 ERR ...   T =    2 Omega = +11.768476464370 eV  lamdba = +105.37 nm  = +22.9508  = -11.1824\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    3 Omega = +11.827199979107 eV  lamdba = +104.84 nm  = +22.4839  = -10.6567\r\n",
       "T00 ERR ...    \r\n",
@@ -9350,39 +9329,46 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226411027886 eV  lamdba = +87.16 nm  = +22.8418  = -8.6154\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.374764553029 eV  lamdba = +86.26 nm  = +22.8661  = -8.4913\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 ... 2024-10-17 0:49:8 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 DPR Correction\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8- Davidson ran for 0.008151156secs.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 DPR Correction\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23    2           50 \t 9.32e-04 \t 40.00% converged"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23- Davidson ran for 0.008595324secs.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 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 ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    3 Omega = +13.966251916704 eV  lamdba = +88.79 nm  = +21.3573  = +1.1861  = -8.5772\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 ...            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",
@@ -9394,10 +9380,10 @@
       "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 ...            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",
@@ -9407,18 +9393,11 @@
       "T00 ERR ...   S =   10 Omega = +16.031818467737 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 ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 BSE calculation took 0.01794887 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 BSE calculation took 0.018561537 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Evaluating interaction between polarregion 1 and qmregion 0"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1"
      ]
     },
@@ -9427,14 +9406,14 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 CG: #iterations: 0, estimated error: 2.59639220776e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 CG: #iterations: 0, estimated error: 2.59639220233e-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 ... 2024-10-17 0:49:8 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Writing checkpoint to checkpoint_iter_12.hdf5"
+      "T00 ERR ... 2024-10-18 5:17:23 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Writing checkpoint to checkpoint_iter_12.hdf5"
      ]
     },
     {
@@ -9442,35 +9421,28 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.057400412e-07 RMS Dmat=1.562126855e-05 MaxDmat=8.998904031e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Region:polarregion 1 is converged deltaE=1.407804567e-07\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 --Total Energy all regions -39.72067419\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 --Inter Region SCF Iteration 13 of 50\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.057401123e-07 RMS Dmat=1.562126848e-05 MaxDmat=8.998903986e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Region:polarregion 1 is converged deltaE=1.407804565e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 --Total Energy all regions -39.72067419\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 --Inter Region SCF Iteration 13 of 50\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Using 2 threads\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Using 2 threads\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 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"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Convergence Options:\r\n",
+      "T00 ERR ...   H   +29.6200 +0.7500 +6.2000\r\n",
+      "T00 ERR ... 2024-10-18 5:17:23 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-10-18 5:17:24 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-10-18 5:17:24 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-10-18 5:17:24 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-10-18 5:17:24 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:17:24 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",
@@ -9480,10 +9452,10 @@
       "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 ... 2024-10-17 0:49:8 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 1350 External sites\r\n",
+      "T00 ERR ... 2024-10-18 5:17:24 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-10-18 5:17:24 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:17:24 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-10-18 5:17:24 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",
@@ -9543,9 +9515,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Using hybrid functional with alpha=0.25"
+      "T00 ERR ... 2024-10-18 5:17:24 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:17:24 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-10-18 5:17:24 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-10-18 5:17:24 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-10-18 5:17:24 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-10-18 5:17:24 Calculating atom density for C"
      ]
     },
     {
@@ -9553,9 +9528,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-10-17 0:49:8 Calculating atom density for C"
+      "T00 ERR ... 2024-10-18 5:17:24 Calculating atom density for H"
      ]
     },
     {
@@ -9563,18 +9536,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:9 Calculating atom density for H"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:9 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-10-18 5:17:24 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:9 Iteration 1 of 100"
+      "T00 ERR ... 2024-10-18 5:17:24 Iteration 1 of 100"
      ]
     },
     {
@@ -9582,11 +9547,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:9 Total Energy -40.1456570578\r\n",
-      "T00 ERR ... 2024-10-17 0:49:9 DIIs error 0.219656567344\r\n",
-      "T00 ERR ... 2024-10-17 0:49:9 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.1456570578\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 DIIs error 0.219656567344\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:9 Iteration 2 of 100"
+      "T00 ERR ... 2024-10-18 5:17:25 Iteration 2 of 100"
      ]
     },
     {
@@ -9594,11 +9559,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:9 Total Energy -40.1815754588\r\n",
-      "T00 ERR ... 2024-10-17 0:49:9 DIIs error 0.128764126813\r\n",
-      "T00 ERR ... 2024-10-17 0:49:9 Delta Etot -0.0359184010678\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.1815754588\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 DIIs error 0.128764126813\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Delta Etot -0.0359184010677\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:9 Iteration 3 of 100"
+      "T00 ERR ... 2024-10-18 5:17:25 Iteration 3 of 100"
      ]
     },
     {
@@ -9606,11 +9571,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:9 Total Energy -40.1980496847\r\n",
-      "T00 ERR ... 2024-10-17 0:49:9 DIIs error 0.0793380634538\r\n",
-      "T00 ERR ... 2024-10-17 0:49:9 Delta Etot -0.0164742258849\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.1980496847\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 DIIs error 0.0793380634538\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Delta Etot -0.0164742258849\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:9 Iteration 4 of 100"
+      "T00 ERR ... 2024-10-18 5:17:25 Iteration 4 of 100"
      ]
     },
     {
@@ -9618,11 +9583,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:9 Total Energy -40.2287104007\r\n",
-      "T00 ERR ... 2024-10-17 0:49:9 DIIs error 0.0296185567801\r\n",
-      "T00 ERR ... 2024-10-17 0:49:9 Delta Etot -0.0306607159877\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.2287104007\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 DIIs error 0.0296185567801\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Delta Etot -0.0306607159878\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:9 Iteration 5 of 100"
+      "T00 ERR ... 2024-10-18 5:17:25 Iteration 5 of 100"
      ]
     },
     {
@@ -9630,11 +9595,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:9 Total Energy -40.228602519\r\n",
-      "T00 ERR ... 2024-10-17 0:49:9 DIIs error 0.0311986040824\r\n",
-      "T00 ERR ... 2024-10-17 0:49:9 Delta Etot 0.000107881740547\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.228602519\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 DIIs error 0.0311986040824\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Delta Etot 0.00010788174059\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:9 Iteration 6 of 100"
+      "T00 ERR ... 2024-10-18 5:17:25 Iteration 6 of 100"
      ]
     },
     {
@@ -9642,11 +9607,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:9 Total Energy -40.2309538495\r\n",
-      "T00 ERR ... 2024-10-17 0:49:9 DIIs error 0.00031894590743\r\n",
-      "T00 ERR ... 2024-10-17 0:49:9 Delta Etot -0.00235133051966\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.2309538495\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 DIIs error 0.000318945907421\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Delta Etot -0.00235133051968\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:9 Iteration 7 of 100"
+      "T00 ERR ... 2024-10-18 5:17:25 Iteration 7 of 100"
      ]
     },
     {
@@ -9654,11 +9619,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:9 Total Energy -40.2309541044\r\n",
-      "T00 ERR ... 2024-10-17 0:49:9 DIIs error 2.04295312967e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:49:9 Delta Etot -2.54894487739e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.2309541044\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 DIIs error 2.04295312752e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Delta Etot -2.5489442379e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:9 Iteration 8 of 100"
+      "T00 ERR ... 2024-10-18 5:17:25 Iteration 8 of 100"
      ]
     },
     {
@@ -9666,11 +9631,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Total Energy -40.2309541046\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 DIIs error 1.0820373356e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Delta Etot -2.43012721057e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.2309541046\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 DIIs error 1.08203733425e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Delta Etot -2.42948772211e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Iteration 9 of 100"
+      "T00 ERR ... 2024-10-18 5:17:25 Iteration 9 of 100"
      ]
     },
     {
@@ -9678,11 +9643,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Total Energy -40.230954105\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 DIIs error 3.50031736501e-06\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Delta Etot -3.88851617572e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.230954105\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 DIIs error 3.50031735356e-06\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Delta Etot -3.88851617572e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Iteration 10 of 100"
+      "T00 ERR ... 2024-10-18 5:17:25 Iteration 10 of 100"
      ]
     },
     {
@@ -9690,11 +9655,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Total Energy -40.2309541051\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 DIIs error 9.09470080777e-07\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Delta Etot -4.53539428236e-11\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.2309541051\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 DIIs error 9.09470084702e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Delta Etot -4.54321025245e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Iteration 11 of 100"
+      "T00 ERR ... 2024-10-18 5:17:25 Iteration 11 of 100"
      ]
     },
     {
@@ -9702,13 +9667,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Total Energy -40.2309541051\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 DIIs error 1.36280635241e-09\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Delta Etot -3.00559577227e-12\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Total Energy has converged to -3.00559577e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36280635e-09\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Final Single Point Energy -40.2309541051 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Final Local Exc contribution -5.18429662085 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Final Non Local Ex contribution -1.63926628612 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Total Energy -40.2309541051\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 DIIs error 1.36280193082e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Delta Etot -2.98427949019e-12\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Total Energy has converged to -2.98427949e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36280193e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Final Single Point Energy -40.2309541051 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Final Local Exc contribution -5.18429662085 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 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",
@@ -9728,17 +9693,17 @@
       "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 ... 2024-10-17 0:49:10 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 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 ... 2024-10-17 0:49:10 DFT calculation took 1.811949266 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 DFT calculation took 1.835464963 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 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",
@@ -9753,18 +9718,18 @@
       "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 ... 2024-10-17 0:49:10 Using 2 threads\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Using 2 threads\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 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 ... 2024-10-17 0:49:10 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Loaded Auxbasis Set aux-def2-svp"
+      "T00 ERR ... 2024-10-18 5:17:25 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Loaded Auxbasis Set aux-def2-svp"
      ]
     },
     {
@@ -9772,10 +9737,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-10-18 5:17:25 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -9783,10 +9748,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 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",
@@ -9806,8 +9771,8 @@
       "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 ... 2024-10-17 0:49:10 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 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",
@@ -9826,32 +9791,25 @@
       "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 ... 2024-10-17 0:49:10 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 GW calculation took 0.131522535 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 DPR Correction\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 iter\tSearch Space\tNorm"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10- Davidson ran for 0.00990199secs.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 GW calculation took 0.131747704 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 DPR Correction\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25- Davidson ran for 0.007056972secs.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +11.590322009246 eV  lamdba = +106.99 nm  = +22.7896  = -11.1994\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.590322009247 eV  lamdba = +106.99 nm  = +22.7896  = -11.1994\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +11.768478789870 eV  lamdba = +105.37 nm  = +22.9508  = -11.1824\r\n",
       "T00 ERR ...    \r\n",
@@ -9861,11 +9819,11 @@
       "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 = +13.750151204386 eV  lamdba = +90.18 nm  = +22.2952  = -8.5451\r\n",
+      "T00 ERR ...   T =    6 Omega = +13.750151204387 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",
@@ -9873,24 +9831,31 @@
       "T00 ERR ...   T =   10 Omega = +14.374769677449 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 ... 2024-10-17 0:49:10 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 DPR Correction\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10- Davidson ran for 0.008125108secs.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 DPR Correction\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25    1           35 \t 1.29e-02 \t  0.00% converged"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-10-18 5:17:25    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:26    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:17:26 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:26-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:26- Davidson ran for 0.010594223secs.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:26-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:17:26 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \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 ...            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 = +13.899862166586 eV  lamdba = +89.21 nm  = +21.2939  = +1.0286  = -8.4226\r\n",
@@ -9902,7 +9867,7 @@
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \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 ...            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 = +14.601148654678 eV  lamdba = +84.92 nm  = +22.7821  = +0.3234  = -8.5043\r\n",
@@ -9914,10 +9879,10 @@
       "T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ... \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 ...            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",
@@ -9927,11 +9892,11 @@
       "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 ... 2024-10-17 0:49:10 BSE calculation took 0.020601492 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-10-18 5:17:26 BSE calculation took 0.020138452 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:26 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:26 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:26 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1"
      ]
     },
@@ -9940,21 +9905,14 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Evaluating interaction between polarregion 1 and staticregion 2"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 CG: #iterations: 0, estimated error: 1.32052616657e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:26 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:17:26 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:26 CG: #iterations: 0, estimated error: 1.3205261651e-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 ... 2024-10-17 0:49:10 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Writing checkpoint to checkpoint_iter_13.hdf5"
+      "T00 ERR ... 2024-10-18 5:17:26 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-10-18 5:17:26 Writing checkpoint to checkpoint_iter_13.hdf5"
      ]
     },
     {
@@ -9962,10 +9920,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ...  Region:qmregion 0 is converged deltaE=8.250861967e-07 RMS Dmat=6.674983897e-06 MaxDmat=3.834895694e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Region:polarregion 1 is converged deltaE=8.901880286e-08\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 --Total Energy all regions -39.72067327\r\n",
-      "T00 ERR ... 2024-10-17 0:49:10 Job converged after 13 iterations.\r\n",
+      "T00 ERR ...  Region:qmregion 0 is converged deltaE=8.25086147e-07 RMS Dmat=6.674983827e-06 MaxDmat=3.83489566e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:26 Region:polarregion 1 is converged deltaE=8.901880222e-08\r\n",
+      "T00 ERR ... 2024-10-18 5:17:26 --Total Energy all regions -39.72067327\r\n",
+      "T00 ERR ... 2024-10-18 5:17:26 Job converged after 13 iterations.\r\n",
       "T00 ERR ... Next State is: s1\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -10025,10 +9983,10 @@
    "execution_count": 28,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:49:11.507259Z",
-     "iopub.status.busy": "2024-10-17T00:49:11.506847Z",
-     "iopub.status.idle": "2024-10-17T00:49:11.509564Z",
-     "shell.execute_reply": "2024-10-17T00:49:11.508923Z"
+     "iopub.execute_input": "2024-10-18T05:17:27.039390Z",
+     "iopub.status.busy": "2024-10-18T05:17:27.039073Z",
+     "iopub.status.idle": "2024-10-18T05:17:27.041992Z",
+     "shell.execute_reply": "2024-10-18T05:17:27.041328Z"
     }
    },
    "outputs": [],
diff --git a/xtp-tutorials/QMMM_LAMMPS.html b/xtp-tutorials/QMMM_LAMMPS.html
index f075ea72..ba5d4b5d 100644
--- a/xtp-tutorials/QMMM_LAMMPS.html
+++ b/xtp-tutorials/QMMM_LAMMPS.html
@@ -135,7 +135,7 @@ 
Interacting with the XTP command line interface
 
-****
+*****
 

 

 

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

 

 

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

 

 

@@ -401,7 +401,7 @@ 
Neighborlist Calculation
 
-********
+*******
 

 

 

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

 

 

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

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

-

-

-
-
 
 T00 ERR ... Requesting next job
 T00 ERR ... Next job: ID = 1
 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 ... 2024-10-17 0:49:24 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb
-T00 ERR ... 2024-10-17 0:49:24 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
-T00 ERR ... 2024-10-17 0:49:24 --Inter Region SCF Iteration 1 of 1
-T00 ERR ... 2024-10-17 0:49:24 Evaluating polarregion 0
-T00 ERR ... 2024-10-17 0:49:24 Evaluating interaction between polarregion 0 and staticregion 1
-T00 ERR ... 2024-10-17 0:49:24 Starting Solving for classical polarization with 54 degrees of freedom.
-T00 ERR ... 2024-10-17 0:49:24 CG: #iterations: 7, estimated error: 2.932571714e-05
+T00 ERR ... 2024-10-18 5:17:39 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb
+T00 ERR ... 2024-10-18 5:17:39 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
+T00 ERR ... 2024-10-18 5:17:39 --Inter Region SCF Iteration 1 of 1
+T00 ERR ... 2024-10-18 5:17:39 Evaluating polarregion 0
+T00 ERR ... 2024-10-18 5:17:39 Evaluating interaction between polarregion 0 and staticregion 1
+T00 ERR ... 2024-10-18 5:17:39 Starting Solving for classical polarization with 54 degrees of freedom.
+T00 ERR ... 2024-10-18 5:17:39 CG: #iterations: 7, estimated error: 2.932571714e-05
 T00 ERR ...   Total static energy [hrt]= -0.003915405303
 T00 ERR ...   Total polar energy [hrt]= -0.006268779815
 T00 ERR ...  Total energy [hrt]= -0.01018418512
-T00 ERR ... 2024-10-17 0:49:24 Evaluating staticregion 1
-T00 ERR ... 2024-10-17 0:49:24 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2024-10-18 5:17:39 Evaluating staticregion 1
+T00 ERR ... 2024-10-18 5:17:39 Writing checkpoint to checkpoint_iter_1.hdf5
+

+
+

+

+

+

+
+
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
@@ -697,18 +697,26 @@ 
Compute site energy
@@ -717,25 +725,17 @@ 
Compute site energy
 
 
-T00 ERR ... Reporting job results
-
-T00 ERR ... Requesting next job
-T00 ERR ... Next job: ID = 3
-T00 ERR ...  Regions created
-T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -2.775557562e-16
-T00 ERR ... Id: 1 type: staticregion size: 77 charge[e]= -1.693090113e-14
-T00 ERR ... 2024-10-17 0:49:24 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb
-T00 ERR ... 2024-10-17 0:49:24 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
-T00 ERR ... 2024-10-17 0:49:24 --Inter Region SCF Iteration 1 of 1
-T00 ERR ... 2024-10-17 0:49:24 Evaluating polarregion 0
-T00 ERR ... 2024-10-17 0:49:24 Evaluating interaction between polarregion 0 and staticregion 1
-T00 ERR ... 2024-10-17 0:49:24 Starting Solving for classical polarization with 54 degrees of freedom.
-T00 ERR ... 2024-10-17 0:49:24 CG: #iterations: 5, estimated error: 3.321625188e-05
+T00 ERR ... 2024-10-18 5:17:39 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
+T00 ERR ... 2024-10-18 5:17:39 --Inter Region SCF Iteration 1 of 1
+T00 ERR ... 2024-10-18 5:17:39 Evaluating polarregion 0
+T00 ERR ... 2024-10-18 5:17:39 Evaluating interaction between polarregion 0 and staticregion 1
+T00 ERR ... 2024-10-18 5:17:39 Starting Solving for classical polarization with 54 degrees of freedom.
+T00 ERR ... 2024-10-18 5:17:39 CG: #iterations: 5, estimated error: 3.321625188e-05
 T00 ERR ...   Total static energy [hrt]= -0.003424359186
 T00 ERR ...   Total polar energy [hrt]= -0.0005740411819
 T00 ERR ...  Total energy [hrt]= -0.003998400368
-T00 ERR ... 2024-10-17 0:49:24 Evaluating staticregion 1
-T00 ERR ... 2024-10-17 0:49:24 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2024-10-18 5:17:39 Evaluating staticregion 1
+T00 ERR ... 2024-10-18 5:17:39 Writing checkpoint to checkpoint_iter_1.hdf5
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
@@ -790,7 +790,7 @@ 
Compute site energyQM energy calculationQM energy calculation

 

@@ -1120,8 +1120,8 @@ 
QM energy calculation
 
 
-T00 ERR ... 2024-10-17 0:49:38 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08
-T00 ERR ... 2024-10-17 0:49:38 Calculating ESP at CHELPG grid points
+T00 ERR ... 2024-10-18 5:17:53 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08
+T00 ERR ... 2024-10-18 5:17:53 Calculating ESP at CHELPG grid points
 

 
 

@@ -1130,8 +1130,8 @@ 
QM energy calculation
 
 
-T00 ERR ... 2024-10-17 0:49:41 Netcharge constrained to -0
-T00 ERR ...  Sum of fitted charges: -1.00614e-15
+T00 ERR ... 2024-10-18 5:17:56 Netcharge constrained to -0
+T00 ERR ...  Sum of fitted charges: -8.74301e-16
 T00 ERR ...  RMSE of fit:  0.00257031
 T00 ERR ...  RRMSE of fit: 0.23994
 T00 ERR ... El Dipole from fitted charges [e*bohr]:
@@ -1139,21 +1139,13 @@ 
QM energy calculation

-
-

-

-

-

-
-
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
 T00 ERR ... Next job: ID = 1
-T00 ERR ... 2024-10-17 0:49:41 Evaluating site 1
+T00 ERR ... 2024-10-18 5:17:56 Evaluating site 1
 T00 ERR ... Running DFT
 

 

@@ -1182,8 +1174,15 @@ 
QM energy calculation
 
 
-T00 ERR ... 2024-10-17 0:49:49 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08
-T00 ERR ... 2024-10-17 0:49:49 Calculating ESP at CHELPG grid points
+

+
+

+

+

+

+
+T00 ERR ... 2024-10-18 5:18:4 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08
+T00 ERR ... 2024-10-18 5:18:4 Calculating ESP at CHELPG grid points
 

 

 

@@ -1192,8 +1191,8 @@ 
QM energy calculation
 
 
-T00 ERR ... 2024-10-17 0:49:52 Netcharge constrained to 0
-T00 ERR ...  Sum of fitted charges: 6.93889e-16
+T00 ERR ... 2024-10-18 5:18:7 Netcharge constrained to 0
+T00 ERR ...  Sum of fitted charges: 6.52256e-16
 T00 ERR ...  RMSE of fit:  0.00254811
 T00 ERR ...  RRMSE of fit: 0.238125
 T00 ERR ... El Dipole from fitted charges [e*bohr]:
@@ -1201,11 +1200,12 @@ 
QM energy calculation

 
 

@@ -1214,9 +1214,9 @@ 
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
 

 
 

@@ -1225,7 +1225,6 @@ 
QM energy calculation
 
 
-MST ERR Assign jobs from stack
 Changes have not been written to state file.
 

 
@@ -1256,7 +1255,7 @@ 
QM calculation for pairs
 
 T00 ERR ... Next job: ID = 0=> [ 0%]
-T00 ERR ... 2024-10-17 0:50:3 Evaluating pair 0 [0:1] out of 90067
+T00 ERR ... 2024-10-18 5:18:18 Evaluating pair 0 [0:1] out of 90067
 T00 ERR ... Running DFT
 

 
@@ -1403,7 +1402,7 @@ 
QM calculation for pairs
 
 
-T00 ERR ... 2024-10-17 0:50:22 Finished evaluating pair 0:1
+T00 ERR ... 2024-10-18 5:18:37 Finished evaluating pair 0:1
 T00 ERR ... Orb file is not saved according to options
 T00 ERR ... Reporting job results
 
@@ -1468,7 +1467,7 @@ 
QM calculation for pairs
 
 
-T00 ERR ... 2024-10-17 0:50:35 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2024-10-17 0:50:35 Constructed independent particle hamiltonian
-T00 ERR ... 2024-10-17 0:50:35 Nuclear Repulsion Energy is 206.268375
-T00 ERR ... 2024-10-17 0:50:35 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-10-18 5:18:50 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2024-10-18 5:18:50 Constructed independent particle hamiltonian
+T00 ERR ... 2024-10-18 5:18:50 Nuclear Repulsion Energy is 206.268375
+T00 ERR ... 2024-10-18 5:18:50 Using hybrid functional with alpha=0.25
 

 
 

@@ -1739,7 +1738,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:35 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-10-18 5:18:50 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
 

 
 

@@ -1748,8 +1747,8 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:35 Setup Initial Guess using: atom
-T00 ERR ... 2024-10-17 0:50:35 Calculating atom density for C
+T00 ERR ... 2024-10-18 5:18:50 Setup Initial Guess using: atom
+T00 ERR ... 2024-10-18 5:18:50 Calculating atom density for C
 

 
 

@@ -1758,7 +1757,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:36 Calculating atom density for S
+T00 ERR ... 2024-10-18 5:18:51 Calculating atom density for S
 

 
 

@@ -1767,7 +1766,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:37 Calculating atom density for H
+T00 ERR ... 2024-10-18 5:18:52 Calculating atom density for H
 

 
 

@@ -1776,10 +1775,10 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:37 STARTING SCF cycle
+T00 ERR ... 2024-10-18 5:18:52 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:50:37 Iteration 1 of 100
+T00 ERR ... 2024-10-18 5:18:52 Iteration 1 of 100
 

 
 

@@ -1788,11 +1787,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:37 Total Energy -550.081600252
-T00 ERR ... 2024-10-17 0:50:37 DIIs error 0.200026975238
-T00 ERR ... 2024-10-17 0:50:37 Delta Etot 0
+T00 ERR ... 2024-10-18 5:18:52 Total Energy -550.081600252
+T00 ERR ... 2024-10-18 5:18:52 DIIs error 0.200026975238
+T00 ERR ... 2024-10-18 5:18:52 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:50:37 Iteration 2 of 100
+T00 ERR ... 2024-10-18 5:18:52 Iteration 2 of 100
 

 
 

@@ -1801,11 +1800,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:38 Total Energy -550.145805792
-T00 ERR ... 2024-10-17 0:50:38 DIIs error 0.125909450063
-T00 ERR ... 2024-10-17 0:50:38 Delta Etot -0.0642055404962
+T00 ERR ... 2024-10-18 5:18:53 Total Energy -550.145805792
+T00 ERR ... 2024-10-18 5:18:53 DIIs error 0.125909450063
+T00 ERR ... 2024-10-18 5:18:53 Delta Etot -0.0642055404959
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:50:38 Iteration 3 of 100
+T00 ERR ... 2024-10-18 5:18:53 Iteration 3 of 100
 

 
 

@@ -1814,11 +1813,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:38 Total Energy -550.17882103
-T00 ERR ... 2024-10-17 0:50:38 DIIs error 0.0831559035579
-T00 ERR ... 2024-10-17 0:50:38 Delta Etot -0.0330152381979
+T00 ERR ... 2024-10-18 5:18:53 Total Energy -550.17882103
+T00 ERR ... 2024-10-18 5:18:53 DIIs error 0.0831559035579
+T00 ERR ... 2024-10-18 5:18:53 Delta Etot -0.0330152381988
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:50:38 Iteration 4 of 100
+T00 ERR ... 2024-10-18 5:18:53 Iteration 4 of 100
 

 
 

@@ -1827,11 +1826,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:38 Total Energy -550.244109338
-T00 ERR ... 2024-10-17 0:50:38 DIIs error 0.0176318536782
-T00 ERR ... 2024-10-17 0:50:38 Delta Etot -0.0652883080869
+T00 ERR ... 2024-10-18 5:18:53 Total Energy -550.244109338
+T00 ERR ... 2024-10-18 5:18:53 DIIs error 0.0176318536782
+T00 ERR ... 2024-10-18 5:18:53 Delta Etot -0.0652883080867
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:50:38 Iteration 5 of 100
+T00 ERR ... 2024-10-18 5:18:53 Iteration 5 of 100
 

 
 

@@ -1840,11 +1839,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:38 Total Energy -550.244947894
-T00 ERR ... 2024-10-17 0:50:38 DIIs error 0.014988914191
-T00 ERR ... 2024-10-17 0:50:38 Delta Etot -0.00083855558546
+T00 ERR ... 2024-10-18 5:18:53 Total Energy -550.244947894
+T00 ERR ... 2024-10-18 5:18:53 DIIs error 0.014988914191
+T00 ERR ... 2024-10-18 5:18:53 Delta Etot -0.000838555586029
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:50:38 Iteration 6 of 100
+T00 ERR ... 2024-10-18 5:18:53 Iteration 6 of 100
 

 
 

@@ -1853,11 +1852,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:38 Total Energy -550.247082976
-T00 ERR ... 2024-10-17 0:50:38 DIIs error 0.00309252747743
-T00 ERR ... 2024-10-17 0:50:38 Delta Etot -0.00213508168372
+T00 ERR ... 2024-10-18 5:18:53 Total Energy -550.247082976
+T00 ERR ... 2024-10-18 5:18:53 DIIs error 0.00309252747718
+T00 ERR ... 2024-10-18 5:18:53 Delta Etot -0.0021350816844
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:50:38 Iteration 7 of 100
+T00 ERR ... 2024-10-18 5:18:53 Iteration 7 of 100
 

 
 

@@ -1866,11 +1865,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:38 Total Energy -550.246906584
-T00 ERR ... 2024-10-17 0:50:38 DIIs error 0.00444659224066
-T00 ERR ... 2024-10-17 0:50:38 Delta Etot 0.000176391449031
+T00 ERR ... 2024-10-18 5:18:53 Total Energy -550.246906584
+T00 ERR ... 2024-10-18 5:18:53 DIIs error 0.00444659224049
+T00 ERR ... 2024-10-18 5:18:53 Delta Etot 0.000176391450509
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:50:38 Iteration 8 of 100
+T00 ERR ... 2024-10-18 5:18:53 Iteration 8 of 100
 

 
 

@@ -1879,11 +1878,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:39 Total Energy -550.247215354
-T00 ERR ... 2024-10-17 0:50:39 DIIs error 0.000901969582634
-T00 ERR ... 2024-10-17 0:50:39 Delta Etot -0.000308769826916
+T00 ERR ... 2024-10-18 5:18:54 Total Energy -550.247215354
+T00 ERR ... 2024-10-18 5:18:54 DIIs error 0.000901969583105
+T00 ERR ... 2024-10-18 5:18:54 Delta Etot -0.000308769827939
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:50:39 Iteration 9 of 100
+T00 ERR ... 2024-10-18 5:18:54 Iteration 9 of 100
 

 
 

@@ -1892,11 +1891,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:39 Total Energy -550.247224135
-T00 ERR ... 2024-10-17 0:50:39 DIIs error 1.66359411686e-05
-T00 ERR ... 2024-10-17 0:50:39 Delta Etot -8.78082528288e-06
+T00 ERR ... 2024-10-18 5:18:54 Total Energy -550.247224135
+T00 ERR ... 2024-10-18 5:18:54 DIIs error 1.66359412049e-05
+T00 ERR ... 2024-10-18 5:18:54 Delta Etot -8.78082494182e-06
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:50:39 Iteration 10 of 100
+T00 ERR ... 2024-10-18 5:18:54 Iteration 10 of 100
 

 
 

@@ -1905,11 +1904,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:39 Total Energy -550.247224137
-T00 ERR ... 2024-10-17 0:50:39 DIIs error 7.44816651955e-06
-T00 ERR ... 2024-10-17 0:50:39 Delta Etot -2.13924522541e-09
+T00 ERR ... 2024-10-18 5:18:54 Total Energy -550.247224137
+T00 ERR ... 2024-10-18 5:18:54 DIIs error 7.44816654743e-06
+T00 ERR ... 2024-10-18 5:18:54 Delta Etot -2.13844941754e-09
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:50:39 Iteration 11 of 100
+T00 ERR ... 2024-10-18 5:18:54 Iteration 11 of 100
 

 
 

@@ -1918,11 +1917,22 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:39 Total Energy -550.247224137
-T00 ERR ... 2024-10-17 0:50:39 DIIs error 4.09973588505e-06
-T00 ERR ... 2024-10-17 0:50:39 Delta Etot -3.84602572012e-10
+T00 ERR ... 2024-10-18 5:18:54 Total Energy -550.247224137
+T00 ERR ... 2024-10-18 5:18:54 DIIs error 4.0997358913e-06
+T00 ERR ... 2024-10-18 5:18:54 Delta Etot -3.86080500903e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:50:39 Iteration 12 of 100
+T00 ERR ... 2024-10-18 5:18:54 Iteration 12 of 100
+

+
+

+

+

+

+
+
+T00 ERR ... 2024-10-18 5:18:54 Total Energy -550.247224138
+T00 ERR ... 2024-10-18 5:18:54 DIIs error 3.57983847241e-07
+T00 ERR ... 2024-10-18 5:18:54 Delta Etot -1.75532477442e-10
 

 

 

@@ -1931,11 +1941,8 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:39 Total Energy -550.247224138
-T00 ERR ... 2024-10-17 0:50:39 DIIs error 3.57983846172e-07
-T00 ERR ... 2024-10-17 0:50:39 Delta Etot -1.76896719495e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:50:39 Iteration 13 of 100
+T00 ERR ... 2024-10-18 5:18:54 Iteration 13 of 100
 

 
 

@@ -1944,11 +1951,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:39 Total Energy -550.247224138
-T00 ERR ... 2024-10-17 0:50:39 DIIs error 3.53011640421e-07
-T00 ERR ... 2024-10-17 0:50:39 Delta Etot -2.27373675443e-12
+T00 ERR ... 2024-10-18 5:18:54 Total Energy -550.247224138
+T00 ERR ... 2024-10-18 5:18:54 DIIs error 3.53011646599e-07
+T00 ERR ... 2024-10-18 5:18:54 Delta Etot -3.06954461848e-12
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:50:39 Iteration 14 of 100
+T00 ERR ... 2024-10-18 5:18:54 Iteration 14 of 100
 

 
 

@@ -1957,13 +1964,13 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:40 Total Energy -550.247224138
-T00 ERR ... 2024-10-17 0:50:40 DIIs error 1.91539364652e-08
-T00 ERR ... 2024-10-17 0:50:40 Delta Etot -1.47792889038e-12
-T00 ERR ... 2024-10-17 0:50:40 Total Energy has converged to -1.47792889e-12[Ha] after 14 iterations. DIIS error is converged up to 1.91539365e-08
-T00 ERR ... 2024-10-17 0:50:40 Final Single Point Energy -550.247224138 Ha
-T00 ERR ... 2024-10-17 0:50:40 Final Local Exc contribution -36.7123112404 Ha
-T00 ERR ... 2024-10-17 0:50:40 Final Non Local Ex contribution -11.544596585 Ha
+T00 ERR ... 2024-10-18 5:18:55 Total Energy -550.247224138
+T00 ERR ... 2024-10-18 5:18:55 DIIs error 1.91539346159e-08
+T00 ERR ... 2024-10-18 5:18:55 Delta Etot -1.13686837722e-13
+T00 ERR ... 2024-10-18 5:18:55 Total Energy has converged to -1.13686838e-13[Ha] after 14 iterations. DIIS error is converged up to 1.91539346e-08
+T00 ERR ... 2024-10-18 5:18:55 Final Single Point Energy -550.247224138 Ha
+T00 ERR ... 2024-10-18 5:18:55 Final Local Exc contribution -36.7123112404 Ha
+T00 ERR ... 2024-10-18 5:18:55 Final Non Local Ex contribution -11.544596585 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -88.9735977642
@@ -2023,17 +2030,17 @@ 
QMMM Calculations
@@ -2074,7 +2081,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:40 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-10-18 5:18:55 Calculated Mmn_beta (3-center-repulsion x orbitals)
 

 

 

@@ -2083,7 +2090,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:40 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-10-18 5:18:55 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 
 

@@ -2092,10 +2099,10 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:40 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-10-17 0:50:40 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-10-17 0:50:40 Calculated Hartree exchange contribution
-T00 ERR ... 2024-10-17 0:50:40 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-10-18 5:18:55 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-10-18 5:18:55 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-10-18 5:18:55 Calculated Hartree exchange contribution
+T00 ERR ... 2024-10-18 5:18:55 Scissor shifting DFT energies by: 0 Hrt
 

 
 

@@ -2104,8 +2111,8 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:41 Not converged PQP states are:0
-T00 ERR ... 2024-10-17 0:50:41 Increase the grid search interval
+T00 ERR ... 2024-10-18 5:18:56 Not converged PQP states are:0
+T00 ERR ... 2024-10-18 5:18:56 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
@@ -2173,8 +2180,8 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:41 Calculated offdiagonal part of Sigma
-T00 ERR ... 2024-10-17 0:50:41 Full quasiparticle Hamiltonian
+T00 ERR ... 2024-10-18 5:18:56 Calculated offdiagonal part of Sigma
+T00 ERR ... 2024-10-18 5:18:56 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
@@ -2233,8 +2240,8 @@ 
QMMM Calculations
@@ -2243,12 +2250,12 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:41 Setup Full triplet hamiltonian
-T00 ERR ... 2024-10-17 0:50:41 Davidson Solver using 4 threads.
-T00 ERR ... 2024-10-17 0:50:41 Tolerance : 0.0001
-T00 ERR ... 2024-10-17 0:50:41 DPR Correction
-T00 ERR ... 2024-10-17 0:50:41 Matrix size : 1540x1540
-T00 ERR ... 2024-10-17 0:50:41 iter     Search Space    Norm
+T00 ERR ... 2024-10-18 5:18:56 Setup Full triplet hamiltonian
+T00 ERR ... 2024-10-18 5:18:56 Davidson Solver using 4 threads.
+T00 ERR ... 2024-10-18 5:18:56 Tolerance : 0.0001
+T00 ERR ... 2024-10-18 5:18:56 DPR Correction
+T00 ERR ... 2024-10-18 5:18:56 Matrix size : 1540x1540
+T00 ERR ... 2024-10-18 5:18:56 iter     Search Space    Norm
 

 

 

@@ -2257,7 +2264,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:41    0          200         7.58e-02         0.00% converged
+T00 ERR ... 2024-10-18 5:18:56    0          200         7.58e-02         0.00% converged
 

 

 

@@ -2266,7 +2273,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:42    1          310         1.05e-02         0.00% converged
+T00 ERR ... 2024-10-18 5:18:57    1          310         1.05e-02         0.00% converged
 

 
 

@@ -2275,7 +2282,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:43    2          420         7.07e-04        47.00% converged
+T00 ERR ... 2024-10-18 5:18:58    2          420         7.07e-04        47.00% converged
 

 
 

@@ -2284,12 +2291,12 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:44    3          479         5.76e-05        100.00% converged
-T00 ERR ... 2024-10-17 0:50:44 Davidson converged after 3 iterations.
-T00 ERR ... 2024-10-17 0:50:44-----------------------------------
-T00 ERR ... 2024-10-17 0:50:44- Davidson ran for 3.118638492secs.
-T00 ERR ... 2024-10-17 0:50:44-----------------------------------
-T00 ERR ... 2024-10-17 0:50:44 Solved BSE for triplets
+T00 ERR ... 2024-10-18 5:18:59    3          479         5.76e-05        100.00% converged
+T00 ERR ... 2024-10-18 5:18:59 Davidson converged after 3 iterations.
+T00 ERR ... 2024-10-18 5:18:59-----------------------------------
+T00 ERR ... 2024-10-18 5:18:59- Davidson ran for 3.057291056secs.
+T00 ERR ... 2024-10-18 5:18:59-----------------------------------
+T00 ERR ... 2024-10-18 5:18:59 Solved BSE for triplets
 

 
 

@@ -2305,10 +2312,10 @@ 
QMMM Calculations
@@ -2583,7 +2590,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:44    0          200         2.30e-01         0.00% converged
+T00 ERR ... 2024-10-18 5:18:59    0          200         2.30e-01         0.00% converged
 

 
 

@@ -2592,7 +2599,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:45    1          310         1.39e-02         0.00% converged
+T00 ERR ... 2024-10-18 5:19:0    1          310          1.39e-02         0.00% converged
 

 
 

@@ -2601,7 +2608,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:46    2          420         8.64e-04        48.00% converged
+T00 ERR ... 2024-10-18 5:19:1    2          420          8.64e-04        48.00% converged
 

 
 

@@ -2610,12 +2617,12 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:47    3          478         6.21e-05        100.00% converged
-T00 ERR ... 2024-10-17 0:50:47 Davidson converged after 3 iterations.
-T00 ERR ... 2024-10-17 0:50:47-----------------------------------
-T00 ERR ... 2024-10-17 0:50:47- Davidson ran for 3.400048564secs.
-T00 ERR ... 2024-10-17 0:50:47-----------------------------------
-T00 ERR ... 2024-10-17 0:50:47 Solved BSE for singlets
+T00 ERR ... 2024-10-18 5:19:2    3          478          6.21e-05        100.00% converged
+T00 ERR ... 2024-10-18 5:19:2 Davidson converged after 3 iterations.
+T00 ERR ... 2024-10-18 5:19:2-----------------------------------
+T00 ERR ... 2024-10-18 5:19:2- Davidson ran for 3.373446892secs.
+T00 ERR ... 2024-10-18 5:19:2-----------------------------------
+T00 ERR ... 2024-10-18 5:19:2 Solved BSE for singlets
 

 
 

@@ -2629,31 +2636,31 @@ 
QMMM Calculations
-

-

-

-
-
+T00 ERR ... 2024-10-18 5:19:2 Evaluating staticregion 1
+T00 ERR ... 2024-10-18 5:19:2 Writing checkpoint to checkpoint_iter_1.hdf5
 T00 ERR ... Next State is: s1
 T00 ERR ... Reporting job results
 
@@ -3046,14 +3045,14 @@ 
QMMM Calculations
+

+

+

+
+
+T00 ERR ... 2024-10-18 5:19:3 Loaded DFT Basis Set 3-21G with 57 functions
+T00 ERR ... 2024-10-18 5:19:3 Loaded AUX Basis Set aux-def2-svp with 310 functions
+T00 ERR ... 2024-10-18 5:19:3 Total number of electrons: 44
+T00 ERR ... 2024-10-18 5:19:3 Smallest value of AOOverlap matrix is 0.00446806469875
+T00 ERR ... 2024-10-18 5:19:3 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-10-18 5:19:3 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -3087,18 +3094,10 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:48 Setup invariant parts of Electron Repulsion integrals
-

-

-

-

-

-

-
-
-T00 ERR ... 2024-10-17 0:50:48 Constructed independent particle hamiltonian
-T00 ERR ... 2024-10-17 0:50:48 Nuclear Repulsion Energy is 206.268375
-T00 ERR ... 2024-10-17 0:50:48 2952 External sites
+T00 ERR ... 2024-10-18 5:19:3 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2024-10-18 5:19:3 Constructed independent particle hamiltonian
+T00 ERR ... 2024-10-18 5:19:3 Nuclear Repulsion Energy is 206.268375
+T00 ERR ... 2024-10-18 5:19:3 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
@@ -3159,7 +3158,9 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:49 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-10-18 5:19:4 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-10-18 5:19:4 Nuclei-external site interaction energy 0.0020705494
+T00 ERR ... 2024-10-18 5:19:4 Using hybrid functional with alpha=0.25
 

 

 

@@ -3168,8 +3169,9 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:49 Nuclei-external site interaction energy 0.0020705494
-T00 ERR ... 2024-10-17 0:50:49 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-10-18 5:19:4 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-10-18 5:19:4 Setup Initial Guess using: atom
+T00 ERR ... 2024-10-18 5:19:4 Calculating atom density for C
 

 

 

@@ -3178,9 +3180,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-10-17 0:50:49 Setup Initial Guess using: atom
-T00 ERR ... 2024-10-17 0:50:49 Calculating atom density for C
+T00 ERR ... 2024-10-18 5:19:5 Calculating atom density for S
 

 

 

@@ -3189,7 +3189,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:50 Calculating atom density for S
+T00 ERR ... 2024-10-18 5:19:6 Calculating atom density for H
 

 

 

@@ -3198,19 +3198,10 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:51 Calculating atom density for H
-

-

-

-

-

-

-
-
-T00 ERR ... 2024-10-17 0:50:51 STARTING SCF cycle
+T00 ERR ... 2024-10-18 5:19:6 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:50:51 Iteration 1 of 100
+T00 ERR ... 2024-10-18 5:19:6 Iteration 1 of 100
 

 

 

@@ -3219,11 +3210,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:52 Total Energy -550.085568308
-T00 ERR ... 2024-10-17 0:50:52 DIIs error 0.199813686901
-T00 ERR ... 2024-10-17 0:50:52 Delta Etot 0
+T00 ERR ... 2024-10-18 5:19:6 Total Energy -550.085568308
+T00 ERR ... 2024-10-18 5:19:6 DIIs error 0.199813686901
+T00 ERR ... 2024-10-18 5:19:6 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:50:52 Iteration 2 of 100
+T00 ERR ... 2024-10-18 5:19:6 Iteration 2 of 100
 

 
 

@@ -3232,11 +3223,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:52 Total Energy -550.149966224
-T00 ERR ... 2024-10-17 0:50:52 DIIs error 0.1259487816
-T00 ERR ... 2024-10-17 0:50:52 Delta Etot -0.0643979164349
+T00 ERR ... 2024-10-18 5:19:7 Total Energy -550.149966224
+T00 ERR ... 2024-10-18 5:19:7 DIIs error 0.1259487816
+T00 ERR ... 2024-10-18 5:19:7 Delta Etot -0.0643979164361
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:50:52 Iteration 3 of 100
+T00 ERR ... 2024-10-18 5:19:7 Iteration 3 of 100
 

 
 

@@ -3245,11 +3236,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:52 Total Energy -550.183102233
-T00 ERR ... 2024-10-17 0:50:52 DIIs error 0.0830856173014
-T00 ERR ... 2024-10-17 0:50:52 Delta Etot -0.0331360088492
+T00 ERR ... 2024-10-18 5:19:7 Total Energy -550.183102233
+T00 ERR ... 2024-10-18 5:19:7 DIIs error 0.0830856173014
+T00 ERR ... 2024-10-18 5:19:7 Delta Etot -0.0331360088485
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:50:52 Iteration 4 of 100
+T00 ERR ... 2024-10-18 5:19:7 Iteration 4 of 100
 

 
 

@@ -3258,11 +3249,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:52 Total Energy -550.248482102
-T00 ERR ... 2024-10-17 0:50:52 DIIs error 0.0178593731331
-T00 ERR ... 2024-10-17 0:50:52 Delta Etot -0.06537986948
+T00 ERR ... 2024-10-18 5:19:7 Total Energy -550.248482102
+T00 ERR ... 2024-10-18 5:19:7 DIIs error 0.0178593731331
+T00 ERR ... 2024-10-18 5:19:7 Delta Etot -0.0653798694796
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:50:52 Iteration 5 of 100
+T00 ERR ... 2024-10-18 5:19:7 Iteration 5 of 100
 

 
 

@@ -3271,11 +3262,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:52 Total Energy -550.249359132
-T00 ERR ... 2024-10-17 0:50:52 DIIs error 0.0151290032434
-T00 ERR ... 2024-10-17 0:50:52 Delta Etot -0.00087703021768
+T00 ERR ... 2024-10-18 5:19:7 Total Energy -550.249359132
+T00 ERR ... 2024-10-18 5:19:7 DIIs error 0.0151290032434
+T00 ERR ... 2024-10-18 5:19:7 Delta Etot -0.000877030217566
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:50:52 Iteration 6 of 100
+T00 ERR ... 2024-10-18 5:19:7 Iteration 6 of 100
 

 
 

@@ -3284,11 +3275,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:52 Total Energy -550.251505345
-T00 ERR ... 2024-10-17 0:50:52 DIIs error 0.00316902860101
-T00 ERR ... 2024-10-17 0:50:52 Delta Etot -0.00214621286489
+T00 ERR ... 2024-10-18 5:19:7 Total Energy -550.251505345
+T00 ERR ... 2024-10-18 5:19:7 DIIs error 0.00316902860067
+T00 ERR ... 2024-10-18 5:19:7 Delta Etot -0.00214621286568
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:50:52 Iteration 7 of 100
+T00 ERR ... 2024-10-18 5:19:7 Iteration 7 of 100
 

 
 

@@ -3297,11 +3288,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:53 Total Energy -550.251335563
-T00 ERR ... 2024-10-17 0:50:53 DIIs error 0.0043959852444
-T00 ERR ... 2024-10-17 0:50:53 Delta Etot 0.000169782596799
+T00 ERR ... 2024-10-18 5:19:7 Total Energy -550.251335563
+T00 ERR ... 2024-10-18 5:19:7 DIIs error 0.00439598524419
+T00 ERR ... 2024-10-18 5:19:7 Delta Etot 0.000169782599414
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:50:53 Iteration 8 of 100
+T00 ERR ... 2024-10-18 5:19:7 Iteration 8 of 100
 

 
 

@@ -3310,11 +3301,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:53 Total Energy -550.251637988
-T00 ERR ... 2024-10-17 0:50:53 DIIs error 0.000892710691432
-T00 ERR ... 2024-10-17 0:50:53 Delta Etot -0.000302425521795
+T00 ERR ... 2024-10-18 5:19:8 Total Energy -550.251637988
+T00 ERR ... 2024-10-18 5:19:8 DIIs error 0.000892710691424
+T00 ERR ... 2024-10-18 5:19:8 Delta Etot -0.000302425525888
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:50:53 Iteration 9 of 100
+T00 ERR ... 2024-10-18 5:19:8 Iteration 9 of 100
 

 
 

@@ -3323,11 +3314,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:53 Total Energy -550.251646292
-T00 ERR ... 2024-10-17 0:50:53 DIIs error 1.5906006967e-05
-T00 ERR ... 2024-10-17 0:50:53 Delta Etot -8.30335102364e-06
+T00 ERR ... 2024-10-18 5:19:8 Total Energy -550.251646292
+T00 ERR ... 2024-10-18 5:19:8 DIIs error 1.59060069616e-05
+T00 ERR ... 2024-10-18 5:19:8 Delta Etot -8.30334852253e-06
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:50:53 Iteration 10 of 100
+T00 ERR ... 2024-10-18 5:19:8 Iteration 10 of 100
 

 
 

@@ -3336,11 +3327,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:53 Total Energy -550.251646294
-T00 ERR ... 2024-10-17 0:50:53 DIIs error 9.32906564787e-06
-T00 ERR ... 2024-10-17 0:50:53 Delta Etot -2.04795469472e-09
+T00 ERR ... 2024-10-18 5:19:8 Total Energy -550.251646294
+T00 ERR ... 2024-10-18 5:19:8 DIIs error 9.32906563878e-06
+T00 ERR ... 2024-10-18 5:19:8 Delta Etot -2.04909156309e-09
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:50:53 Iteration 11 of 100
+T00 ERR ... 2024-10-18 5:19:8 Iteration 11 of 100
 

 
 

@@ -3349,11 +3340,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:53 Total Energy -550.251646294
-T00 ERR ... 2024-10-17 0:50:53 DIIs error 3.19171037669e-06
-T00 ERR ... 2024-10-17 0:50:53 Delta Etot -7.30096871848e-10
+T00 ERR ... 2024-10-18 5:19:8 Total Energy -550.251646294
+T00 ERR ... 2024-10-18 5:19:8 DIIs error 3.19171037752e-06
+T00 ERR ... 2024-10-18 5:19:8 Delta Etot -7.30096871848e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:50:53 Iteration 12 of 100
+T00 ERR ... 2024-10-18 5:19:8 Iteration 12 of 100
 

 
 

@@ -3362,11 +3353,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:53 Total Energy -550.251646295
-T00 ERR ... 2024-10-17 0:50:53 DIIs error 3.41304243794e-07
-T00 ERR ... 2024-10-17 0:50:53 Delta Etot -1.23350218928e-10
+T00 ERR ... 2024-10-18 5:19:8 Total Energy -550.251646295
+T00 ERR ... 2024-10-18 5:19:8 DIIs error 3.41304243483e-07
+T00 ERR ... 2024-10-18 5:19:8 Delta Etot -1.21985976875e-10
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:50:53 Iteration 13 of 100
+T00 ERR ... 2024-10-18 5:19:8 Iteration 13 of 100
 

 
 

@@ -3375,11 +3366,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:54 Total Energy -550.251646295
-T00 ERR ... 2024-10-17 0:50:54 DIIs error 2.12495313896e-07
-T00 ERR ... 2024-10-17 0:50:54 Delta Etot -3.75166564481e-12
+T00 ERR ... 2024-10-18 5:19:8 Total Energy -550.251646295
+T00 ERR ... 2024-10-18 5:19:8 DIIs error 2.12495312002e-07
+T00 ERR ... 2024-10-18 5:19:8 Delta Etot -3.75166564481e-12
 T00 ERR ...
-T00 ERR ... 2024-10-17 0:50:54 Iteration 14 of 100
+T00 ERR ... 2024-10-18 5:19:8 Iteration 14 of 100
 

 
 

@@ -3388,13 +3379,13 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:54 Total Energy -550.251646295
-T00 ERR ... 2024-10-17 0:50:54 DIIs error 2.27911820294e-08
-T00 ERR ... 2024-10-17 0:50:54 Delta Etot -6.8212102633e-13
-T00 ERR ... 2024-10-17 0:50:54 Total Energy has converged to -6.82121026e-13[Ha] after 14 iterations. DIIS error is converged up to 2.2791182e-08
-T00 ERR ... 2024-10-17 0:50:54 Final Single Point Energy -550.251646295 Ha
-T00 ERR ... 2024-10-17 0:50:54 Final Local Exc contribution -36.714180508 Ha
-T00 ERR ... 2024-10-17 0:50:54 Final Non Local Ex contribution -11.5452624665 Ha
+T00 ERR ... 2024-10-18 5:19:9 Total Energy -550.251646295
+T00 ERR ... 2024-10-18 5:19:9 DIIs error 2.27911865437e-08
+T00 ERR ... 2024-10-18 5:19:9 Delta Etot -5.68434188608e-13
+T00 ERR ... 2024-10-18 5:19:9 Total Energy has converged to -5.68434189e-13[Ha] after 14 iterations. DIIS error is converged up to 2.27911865e-08
+T00 ERR ... 2024-10-18 5:19:9 Final Single Point Energy -550.251646295 Ha
+T00 ERR ... 2024-10-18 5:19:9 Final Local Exc contribution -36.714180508 Ha
+T00 ERR ... 2024-10-18 5:19:9 Final Non Local Ex contribution -11.5452624665 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -88.9723078261
@@ -3454,17 +3445,17 @@ 
QMMM Calculations
@@ -3505,7 +3496,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:54 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-10-18 5:19:9 Calculated Mmn_beta (3-center-repulsion x orbitals)
 

 

 

@@ -3514,7 +3505,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:54 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-10-18 5:19:9 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 
 

@@ -3523,10 +3514,10 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:54 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-10-17 0:50:54 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-10-17 0:50:54 Calculated Hartree exchange contribution
-T00 ERR ... 2024-10-17 0:50:54 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-10-18 5:19:9 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-10-18 5:19:9 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-10-18 5:19:9 Calculated Hartree exchange contribution
+T00 ERR ... 2024-10-18 5:19:9 Scissor shifting DFT energies by: 0 Hrt
 

 
 

@@ -3535,8 +3526,8 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:55 Not converged PQP states are:0
-T00 ERR ... 2024-10-17 0:50:55 Increase the grid search interval
+T00 ERR ... 2024-10-18 5:19:10 Not converged PQP states are:0
+T00 ERR ... 2024-10-18 5:19:10 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
@@ -3604,8 +3595,8 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:55 Calculated offdiagonal part of Sigma
-T00 ERR ... 2024-10-17 0:50:55 Full quasiparticle Hamiltonian
+T00 ERR ... 2024-10-18 5:19:10 Calculated offdiagonal part of Sigma
+T00 ERR ... 2024-10-18 5:19:10 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
@@ -3664,8 +3655,8 @@ 
QMMM Calculations
@@ -3674,12 +3665,12 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:55 Setup Full triplet hamiltonian
-T00 ERR ... 2024-10-17 0:50:55 Davidson Solver using 4 threads.
-T00 ERR ... 2024-10-17 0:50:55 Tolerance : 0.0001
-T00 ERR ... 2024-10-17 0:50:55 DPR Correction
-T00 ERR ... 2024-10-17 0:50:55 Matrix size : 1540x1540
-T00 ERR ... 2024-10-17 0:50:55 iter     Search Space    Norm
+T00 ERR ... 2024-10-18 5:19:10 Setup Full triplet hamiltonian
+T00 ERR ... 2024-10-18 5:19:10 Davidson Solver using 4 threads.
+T00 ERR ... 2024-10-18 5:19:10 Tolerance : 0.0001
+T00 ERR ... 2024-10-18 5:19:10 DPR Correction
+T00 ERR ... 2024-10-18 5:19:10 Matrix size : 1540x1540
+T00 ERR ... 2024-10-18 5:19:10 iter     Search Space    Norm
 

 

 

@@ -3688,7 +3679,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:55    0          200         7.96e-02         0.00% converged
+T00 ERR ... 2024-10-18 5:19:10    0          200         7.96e-02         0.00% converged
 

 

 

@@ -3697,7 +3688,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:56    1          310         1.04e-02         0.00% converged
+T00 ERR ... 2024-10-18 5:19:11    1          310         1.04e-02         0.00% converged
 

 
 

@@ -3706,7 +3697,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:57    2          420         6.95e-04        46.00% converged
+T00 ERR ... 2024-10-18 5:19:12    2          420         6.95e-04        46.00% converged
 

 
 

@@ -3715,12 +3706,12 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:58    3          482         5.87e-05        100.00% converged
-T00 ERR ... 2024-10-17 0:50:58 Davidson converged after 3 iterations.
-T00 ERR ... 2024-10-17 0:50:58-----------------------------------
-T00 ERR ... 2024-10-17 0:50:58- Davidson ran for 3.219370642secs.
-T00 ERR ... 2024-10-17 0:50:58-----------------------------------
-T00 ERR ... 2024-10-17 0:50:58 Solved BSE for triplets
+T00 ERR ... 2024-10-18 5:19:13    3          482         5.87e-05        100.00% converged
+T00 ERR ... 2024-10-18 5:19:13 Davidson converged after 3 iterations.
+T00 ERR ... 2024-10-18 5:19:13-----------------------------------
+T00 ERR ... 2024-10-18 5:19:13- Davidson ran for 3.124496186secs.
+T00 ERR ... 2024-10-18 5:19:13-----------------------------------
+T00 ERR ... 2024-10-18 5:19:13 Solved BSE for triplets
 

 
 

@@ -3757,7 +3748,7 @@ 
QMMM Calculations
+

+

+

+
 T00 ERR ...
 T00 ERR ...   T =   41 Omega = +13.242730669188 eV  lamdba = +93.64 nm <FT> = +19.6448 <K_d> = -6.4020
 T00 ERR ...
@@ -3865,11 +3863,11 @@ 
QMMM Calculations
@@ -3997,7 +3995,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:59    0          200         2.29e-01         0.00% converged
+T00 ERR ... 2024-10-18 5:19:14    0          200         2.29e-01         0.00% converged
 

 

 

@@ -4006,7 +4004,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:50:59    1          310         1.38e-02         0.00% converged
+T00 ERR ... 2024-10-18 5:19:14    1          310         1.38e-02         0.00% converged
 

 

 

@@ -4015,7 +4013,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:51:0    2          420          8.44e-04        47.00% converged
+T00 ERR ... 2024-10-18 5:19:15    2          420         8.44e-04        47.00% converged
 

 
 

@@ -4024,12 +4022,12 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-10-17 0:51:2    3          480          5.81e-05        100.00% converged
-T00 ERR ... 2024-10-17 0:51:2 Davidson converged after 3 iterations.
-T00 ERR ... 2024-10-17 0:51:2-----------------------------------
-T00 ERR ... 2024-10-17 0:51:2- Davidson ran for 3.532235213secs.
-T00 ERR ... 2024-10-17 0:51:2-----------------------------------
-T00 ERR ... 2024-10-17 0:51:2 Solved BSE for singlets
+T00 ERR ... 2024-10-18 5:19:17    3          480         5.81e-05        100.00% converged
+T00 ERR ... 2024-10-18 5:19:17 Davidson converged after 3 iterations.
+T00 ERR ... 2024-10-18 5:19:17-----------------------------------
+T00 ERR ... 2024-10-18 5:19:17- Davidson ran for 3.493839675secs.
+T00 ERR ... 2024-10-18 5:19:17-----------------------------------
+T00 ERR ... 2024-10-18 5:19:17 Solved BSE for singlets
 

 
 

@@ -4040,14 +4038,14 @@ 
QMMM Calculations
+

+

+

+
+
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0165 dy = +0.0300 dz = -0.0644 |d|^2 = +0.0053 f = +0.0016
 T00 ERR ...            HOMO-6   -> LUMO+2    : 60.3%
 T00 ERR ...
-T00 ERR ...   S =   32 Omega = +12.976553297250 eV  lamdba = +95.56 nm <FT> = +18.9763 <K_x> = +0.5347 <K_d> = -6.5344
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8834 dy = +0.1992 dz = -0.3724 |d|^2 = +0.9588 f = +0.3048
+T00 ERR ...   S =   32 Omega = +12.976553297251 eV  lamdba = +95.56 nm <FT> = +18.9763 <K_x> = +0.5347 <K_d> = -6.5344
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8834 dy = -0.1992 dz = +0.3724 |d|^2 = +0.9588 f = +0.3048
 T00 ERR ...
-T00 ERR ...   S =   33 Omega = +13.206284012299 eV  lamdba = +93.89 nm <FT> = +19.0327 <K_x> = +0.9571 <K_d> = -6.7836
+T00 ERR ...   S =   33 Omega = +13.206284012300 eV  lamdba = +93.89 nm <FT> = +19.0327 <K_x> = +0.9571 <K_d> = -6.7836
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -1.0327 dy = +0.2502 dz = -0.4241 |d|^2 = +1.3090 f = +0.4235
 T00 ERR ...
 T00 ERR ...   S =   34 Omega = +13.275217384894 eV  lamdba = +93.41 nm <FT> = +19.3090 <K_x> = +0.3481 <K_d> = -6.3819
@@ -4173,12 +4179,12 @@ 
QMMM Calculations
diff --git a/xtp-tutorials/QMMM_LAMMPS.ipynb b/xtp-tutorials/QMMM_LAMMPS.ipynb
index 139d44c8..cc2e3338 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": "2024-10-17T00:49:14.053318Z",
-     "iopub.status.busy": "2024-10-17T00:49:14.053129Z",
-     "iopub.status.idle": "2024-10-17T00:49:14.182749Z",
-     "shell.execute_reply": "2024-10-17T00:49:14.182200Z"
+     "iopub.execute_input": "2024-10-18T05:17:29.558495Z",
+     "iopub.status.busy": "2024-10-18T05:17:29.558069Z",
+     "iopub.status.idle": "2024-10-18T05:17:29.686828Z",
+     "shell.execute_reply": "2024-10-18T05:17:29.686296Z"
     }
    },
    "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_tools, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\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": "2024-10-17T00:49:14.186049Z",
-     "iopub.status.busy": "2024-10-17T00:49:14.185638Z",
-     "iopub.status.idle": "2024-10-17T00:49:14.296465Z",
-     "shell.execute_reply": "2024-10-17T00:49:14.295826Z"
+     "iopub.execute_input": "2024-10-18T05:17:29.689726Z",
+     "iopub.status.busy": "2024-10-18T05:17:29.689383Z",
+     "iopub.status.idle": "2024-10-18T05:17:29.799699Z",
+     "shell.execute_reply": "2024-10-18T05:17:29.799124Z"
     }
    },
    "outputs": [],
@@ -141,10 +141,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:49:14.299214Z",
-     "iopub.status.busy": "2024-10-17T00:49:14.299028Z",
-     "iopub.status.idle": "2024-10-17T00:49:16.869753Z",
-     "shell.execute_reply": "2024-10-17T00:49:16.869086Z"
+     "iopub.execute_input": "2024-10-18T05:17:29.802473Z",
+     "iopub.status.busy": "2024-10-18T05:17:29.802028Z",
+     "iopub.status.idle": "2024-10-18T05:17:32.334957Z",
+     "shell.execute_reply": "2024-10-18T05:17:32.334250Z"
     }
    },
    "outputs": [],
@@ -173,10 +173,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:49:16.873040Z",
-     "iopub.status.busy": "2024-10-17T00:49:16.872642Z",
-     "iopub.status.idle": "2024-10-17T00:49:18.067262Z",
-     "shell.execute_reply": "2024-10-17T00:49:18.066601Z"
+     "iopub.execute_input": "2024-10-18T05:17:32.338043Z",
+     "iopub.status.busy": "2024-10-18T05:17:32.337853Z",
+     "iopub.status.idle": "2024-10-18T05:17:33.512487Z",
+     "shell.execute_reply": "2024-10-18T05:17:33.511967Z"
     }
    },
    "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... mapchecker\r\n",
@@ -264,10 +264,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:49:18.070568Z",
-     "iopub.status.busy": "2024-10-17T00:49:18.070361Z",
-     "iopub.status.idle": "2024-10-17T00:49:18.196612Z",
-     "shell.execute_reply": "2024-10-17T00:49:18.196006Z"
+     "iopub.execute_input": "2024-10-18T05:17:33.515489Z",
+     "iopub.status.busy": "2024-10-18T05:17:33.515285Z",
+     "iopub.status.idle": "2024-10-18T05:17:33.641902Z",
+     "shell.execute_reply": "2024-10-18T05:17:33.641350Z"
     }
    },
    "outputs": [
@@ -296,10 +296,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:49:18.199546Z",
-     "iopub.status.busy": "2024-10-17T00:49:18.199156Z",
-     "iopub.status.idle": "2024-10-17T00:49:20.293865Z",
-     "shell.execute_reply": "2024-10-17T00:49:20.293236Z"
+     "iopub.execute_input": "2024-10-18T05:17:33.644459Z",
+     "iopub.status.busy": "2024-10-18T05:17:33.644263Z",
+     "iopub.status.idle": "2024-10-18T05:17:35.711554Z",
+     "shell.execute_reply": "2024-10-18T05:17:35.710901Z"
     }
    },
    "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... neighborlist\r\n",
@@ -343,7 +343,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "****"
+      "*****"
      ]
     },
     {
@@ -357,35 +357,35 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "******"
+      "*****"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "******"
+      "*******"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "********"
+      "*******"
      ]
     },
     {
      "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": "2024-10-17T00:49:20.296959Z",
-     "iopub.status.busy": "2024-10-17T00:49:20.296632Z",
-     "iopub.status.idle": "2024-10-17T00:49:21.924424Z",
-     "shell.execute_reply": "2024-10-17T00:49:21.923886Z"
+     "iopub.execute_input": "2024-10-18T05:17:35.714715Z",
+     "iopub.status.busy": "2024-10-18T05:17:35.714493Z",
+     "iopub.status.idle": "2024-10-18T05:17:37.321824Z",
+     "shell.execute_reply": "2024-10-18T05:17:37.321276Z"
     }
    },
    "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... einternal\r\n",
@@ -481,10 +481,10 @@
    "execution_count": 8,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:49:21.927438Z",
-     "iopub.status.busy": "2024-10-17T00:49:21.927042Z",
-     "iopub.status.idle": "2024-10-17T00:49:22.852185Z",
-     "shell.execute_reply": "2024-10-17T00:49:22.851564Z"
+     "iopub.execute_input": "2024-10-18T05:17:37.324876Z",
+     "iopub.status.busy": "2024-10-18T05:17:37.324433Z",
+     "iopub.status.idle": "2024-10-18T05:17:38.240772Z",
+     "shell.execute_reply": "2024-10-18T05:17:38.240266Z"
     }
    },
    "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -572,10 +572,10 @@
    "execution_count": 9,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:49:22.855159Z",
-     "iopub.status.busy": "2024-10-17T00:49:22.854968Z",
-     "iopub.status.idle": "2024-10-17T00:49:23.417172Z",
-     "shell.execute_reply": "2024-10-17T00:49:23.416518Z"
+     "iopub.execute_input": "2024-10-18T05:17:38.243593Z",
+     "iopub.status.busy": "2024-10-18T05:17:38.243389Z",
+     "iopub.status.idle": "2024-10-18T05:17:38.804529Z",
+     "shell.execute_reply": "2024-10-18T05:17:38.803896Z"
     }
    },
    "outputs": [],
@@ -599,10 +599,10 @@
    "execution_count": 10,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:49:23.420159Z",
-     "iopub.status.busy": "2024-10-17T00:49:23.419954Z",
-     "iopub.status.idle": "2024-10-17T00:49:27.111077Z",
-     "shell.execute_reply": "2024-10-17T00:49:27.110372Z"
+     "iopub.execute_input": "2024-10-18T05:17:38.807414Z",
+     "iopub.status.busy": "2024-10-18T05:17:38.807035Z",
+     "iopub.status.idle": "2024-10-18T05:17:42.460978Z",
+     "shell.execute_reply": "2024-10-18T05:17:42.460474Z"
     }
    },
    "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -667,44 +667,44 @@
       "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 ... 2024-10-17 0:49:24 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb\r\n",
-      "T00 ERR ... 2024-10-17 0:49:24 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-10-17 0:49:24 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-10-17 0:49:24 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-10-17 0:49:24 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:49:24 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:24 CG: #iterations: 6, estimated error: 1.81713e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb\r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 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 ... 2024-10-17 0:49:24 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:49:24 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
-      "T00 ERR ... Reporting job results"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 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 = 1\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 ... 2024-10-17 0:49:24 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n",
-      "T00 ERR ... 2024-10-17 0:49:24 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-10-17 0:49:24 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-10-17 0:49:24 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-10-17 0:49:24 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:49:24 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:24 CG: #iterations: 7, estimated error: 2.932571714e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 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 ... 2024-10-17 0:49:24 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:49:24 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 Writing checkpoint to checkpoint_iter_1.hdf5"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
@@ -712,25 +712,18 @@
       "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 ... 2024-10-17 0:49:24 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n",
-      "T00 ERR ... 2024-10-17 0:49:24 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-10-17 0:49:24 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-10-17 0:49:24 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-10-17 0:49:24 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:49:24 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:24 CG: #iterations: 7, estimated error: 2.093123816e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 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 ... 2024-10-17 0:49:24 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:49:24 Writing checkpoint to checkpoint_iter_1.hdf5"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 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",
@@ -738,18 +731,25 @@
       "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 ... 2024-10-17 0:49:24 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb\r\n",
-      "T00 ERR ... 2024-10-17 0:49:24 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-10-17 0:49:24 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-10-17 0:49:24 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-10-17 0:49:24 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:49:24 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-10-17 0:49:24 CG: #iterations: 5, estimated error: 3.321625188e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 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 ... 2024-10-17 0:49:24 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:49:24 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:39 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job"
@@ -799,7 +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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -860,10 +860,10 @@
    "execution_count": 11,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:49:27.114243Z",
-     "iopub.status.busy": "2024-10-17T00:49:27.113853Z",
-     "iopub.status.idle": "2024-10-17T00:49:28.411176Z",
-     "shell.execute_reply": "2024-10-17T00:49:28.410467Z"
+     "iopub.execute_input": "2024-10-18T05:17:42.463789Z",
+     "iopub.status.busy": "2024-10-18T05:17:42.463582Z",
+     "iopub.status.idle": "2024-10-18T05:17:43.744432Z",
+     "shell.execute_reply": "2024-10-18T05:17:43.743898Z"
     }
    },
    "outputs": [
@@ -878,7 +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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eanalyze\r\n",
@@ -950,10 +950,10 @@
    "execution_count": 12,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:49:28.414683Z",
-     "iopub.status.busy": "2024-10-17T00:49:28.414283Z",
-     "iopub.status.idle": "2024-10-17T00:49:28.525456Z",
-     "shell.execute_reply": "2024-10-17T00:49:28.524829Z"
+     "iopub.execute_input": "2024-10-18T05:17:43.747432Z",
+     "iopub.status.busy": "2024-10-18T05:17:43.747063Z",
+     "iopub.status.idle": "2024-10-18T05:17:43.858107Z",
+     "shell.execute_reply": "2024-10-18T05:17:43.857555Z"
     }
    },
    "outputs": [
@@ -987,10 +987,10 @@
    "execution_count": 13,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:49:28.528505Z",
-     "iopub.status.busy": "2024-10-17T00:49:28.528116Z",
-     "iopub.status.idle": "2024-10-17T00:49:28.638867Z",
-     "shell.execute_reply": "2024-10-17T00:49:28.638220Z"
+     "iopub.execute_input": "2024-10-18T05:17:43.860661Z",
+     "iopub.status.busy": "2024-10-18T05:17:43.860479Z",
+     "iopub.status.idle": "2024-10-18T05:17:43.970287Z",
+     "shell.execute_reply": "2024-10-18T05:17:43.969697Z"
     }
    },
    "outputs": [
@@ -1040,10 +1040,10 @@
    "execution_count": 14,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:49:28.642781Z",
-     "iopub.status.busy": "2024-10-17T00:49:28.642274Z",
-     "iopub.status.idle": "2024-10-17T00:49:29.823584Z",
-     "shell.execute_reply": "2024-10-17T00:49:29.822878Z"
+     "iopub.execute_input": "2024-10-18T05:17:43.972911Z",
+     "iopub.status.busy": "2024-10-18T05:17:43.972714Z",
+     "iopub.status.idle": "2024-10-18T05:17:45.143264Z",
+     "shell.execute_reply": "2024-10-18T05:17:45.142568Z"
     }
    },
    "outputs": [
@@ -1058,7 +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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -1116,10 +1116,10 @@
    "execution_count": 15,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:49:29.826750Z",
-     "iopub.status.busy": "2024-10-17T00:49:29.826547Z",
-     "iopub.status.idle": "2024-10-17T00:49:52.590710Z",
-     "shell.execute_reply": "2024-10-17T00:49:52.590145Z"
+     "iopub.execute_input": "2024-10-18T05:17:45.146370Z",
+     "iopub.status.busy": "2024-10-18T05:17:45.145982Z",
+     "iopub.status.idle": "2024-10-18T05:18:07.774270Z",
+     "shell.execute_reply": "2024-10-18T05:18:07.773631Z"
     }
    },
    "outputs": [
@@ -1134,7 +1134,7 @@
       "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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -1167,7 +1167,7 @@
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2024-10-17 0:49:30 Evaluating site 0\r\n",
+      "T00 ERR ... 2024-10-18 5:17:45 Evaluating site 0\r\n",
       "T00 ERR ... Running DFT"
      ]
     },
@@ -1193,8 +1193,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:38 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08\r\n",
-      "T00 ERR ... 2024-10-17 0:49:38 Calculating ESP at CHELPG grid points"
+      "T00 ERR ... 2024-10-18 5:17:53 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08\r\n",
+      "T00 ERR ... 2024-10-18 5:17:53 Calculating ESP at CHELPG grid points"
      ]
     },
     {
@@ -1202,8 +1202,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:41 Netcharge constrained to -0\r\n",
-      "T00 ERR ...  Sum of fitted charges: -1.00614e-15\r\n",
+      "T00 ERR ... 2024-10-18 5:17:56 Netcharge constrained to -0\r\n",
+      "T00 ERR ...  Sum of fitted charges: -8.74301e-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",
@@ -1211,20 +1211,13 @@
       "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 ... 2024-10-17 0:49:41 Finished evaluating site 0\r\n",
-      "T00 ERR ... Saving data to molecule_0.orb"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
+      "T00 ERR ... 2024-10-18 5:17:56 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 ... 2024-10-17 0:49:41 Evaluating site 1\r\n",
+      "T00 ERR ... 2024-10-18 5:17:56 Evaluating site 1\r\n",
       "T00 ERR ... Running DFT"
      ]
     },
@@ -1249,9 +1242,15 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:49 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n",
-      "T00 ERR ... 2024-10-17 0:49:49 Calculating ESP at CHELPG grid points"
+      "\r\n"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "T00 ERR ... 2024-10-18 5:18:4 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n",
+      "T00 ERR ... 2024-10-18 5:18:4 Calculating ESP at CHELPG grid points"
      ]
     },
     {
@@ -1259,8 +1258,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:49:52 Netcharge constrained to 0\r\n",
-      "T00 ERR ...  Sum of fitted charges: 6.93889e-16\r\n",
+      "T00 ERR ... 2024-10-18 5:18:7 Netcharge constrained to 0\r\n",
+      "T00 ERR ...  Sum of fitted charges: 6.52256e-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",
@@ -1268,11 +1267,12 @@
       "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 ... 2024-10-17 0:49:52 Finished evaluating site 1\r\n",
+      "T00 ERR ... 2024-10-18 5:18:7 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"
+      "T00 ERR ... Requesting next job\r\n",
+      "T00 ERR ... Assign jobs from stack"
      ]
     },
     {
@@ -1280,9 +1280,9 @@
      "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)"
+      "T00 ERR ... Next job: ID = - (none available)\r\n",
+      "MST ERR Assign jobs from stack"
      ]
     },
     {
@@ -1290,7 +1290,6 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "MST ERR Assign jobs from stack\r\n",
       "Changes have not been written to state file.\r\n"
      ]
     }
@@ -1333,10 +1332,10 @@
    "execution_count": 16,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:49:52.594342Z",
-     "iopub.status.busy": "2024-10-17T00:49:52.594118Z",
-     "iopub.status.idle": "2024-10-17T00:49:54.873616Z",
-     "shell.execute_reply": "2024-10-17T00:49:54.873024Z"
+     "iopub.execute_input": "2024-10-18T05:18:07.777520Z",
+     "iopub.status.busy": "2024-10-18T05:18:07.777122Z",
+     "iopub.status.idle": "2024-10-18T05:18:10.048272Z",
+     "shell.execute_reply": "2024-10-18T05:18:10.047775Z"
     }
    },
    "outputs": [
@@ -1351,7 +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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1400,10 +1399,10 @@
    "execution_count": 17,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:49:54.876559Z",
-     "iopub.status.busy": "2024-10-17T00:49:54.876175Z",
-     "iopub.status.idle": "2024-10-17T00:49:55.295650Z",
-     "shell.execute_reply": "2024-10-17T00:49:55.294997Z"
+     "iopub.execute_input": "2024-10-18T05:18:10.051082Z",
+     "iopub.status.busy": "2024-10-18T05:18:10.050702Z",
+     "iopub.status.idle": "2024-10-18T05:18:10.471487Z",
+     "shell.execute_reply": "2024-10-18T05:18:10.470792Z"
     }
    },
    "outputs": [],
@@ -1424,10 +1423,10 @@
    "execution_count": 18,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:49:55.298785Z",
-     "iopub.status.busy": "2024-10-17T00:49:55.298403Z",
-     "iopub.status.idle": "2024-10-17T00:50:30.991822Z",
-     "shell.execute_reply": "2024-10-17T00:50:30.991187Z"
+     "iopub.execute_input": "2024-10-18T05:18:10.474879Z",
+     "iopub.status.busy": "2024-10-18T05:18:10.474450Z",
+     "iopub.status.idle": "2024-10-18T05:18:46.050806Z",
+     "shell.execute_reply": "2024-10-18T05:18:46.050127Z"
     }
    },
    "outputs": [
@@ -1442,7 +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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1489,7 +1488,7 @@
      "text": [
       "\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2024-10-17 0:50:3 Evaluating pair 0 [0:1] out of 90067\r\n",
+      "T00 ERR ... 2024-10-18 5:18:18 Evaluating pair 0 [0:1] out of 90067\r\n",
       "T00 ERR ... Running DFT"
      ]
     },
@@ -1517,7 +1516,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:22 Finished evaluating pair 0:1\r\n",
+      "T00 ERR ... 2024-10-18 5:18:37 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",
@@ -1574,10 +1573,10 @@
    "execution_count": 19,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:50:30.995013Z",
-     "iopub.status.busy": "2024-10-17T00:50:30.994670Z",
-     "iopub.status.idle": "2024-10-17T00:50:33.996801Z",
-     "shell.execute_reply": "2024-10-17T00:50:33.996156Z"
+     "iopub.execute_input": "2024-10-18T05:18:46.054130Z",
+     "iopub.status.busy": "2024-10-18T05:18:46.053777Z",
+     "iopub.status.idle": "2024-10-18T05:18:49.045453Z",
+     "shell.execute_reply": "2024-10-18T05:18:49.044831Z"
     }
    },
    "outputs": [
@@ -1592,7 +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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1655,10 +1654,10 @@
    "execution_count": 20,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:50:33.999900Z",
-     "iopub.status.busy": "2024-10-17T00:50:33.999698Z",
-     "iopub.status.idle": "2024-10-17T00:50:34.110450Z",
-     "shell.execute_reply": "2024-10-17T00:50:34.109962Z"
+     "iopub.execute_input": "2024-10-18T05:18:49.048785Z",
+     "iopub.status.busy": "2024-10-18T05:18:49.048327Z",
+     "iopub.status.idle": "2024-10-18T05:18:49.159203Z",
+     "shell.execute_reply": "2024-10-18T05:18:49.158614Z"
     }
    },
    "outputs": [
@@ -1728,10 +1727,10 @@
    "execution_count": 21,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:50:34.113003Z",
-     "iopub.status.busy": "2024-10-17T00:50:34.112808Z",
-     "iopub.status.idle": "2024-10-17T00:50:34.223202Z",
-     "shell.execute_reply": "2024-10-17T00:50:34.222580Z"
+     "iopub.execute_input": "2024-10-18T05:18:49.161874Z",
+     "iopub.status.busy": "2024-10-18T05:18:49.161677Z",
+     "iopub.status.idle": "2024-10-18T05:18:49.271561Z",
+     "shell.execute_reply": "2024-10-18T05:18:49.270984Z"
     }
    },
    "outputs": [
@@ -1783,10 +1782,10 @@
    "execution_count": 22,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:50:34.225858Z",
-     "iopub.status.busy": "2024-10-17T00:50:34.225659Z",
-     "iopub.status.idle": "2024-10-17T00:51:02.840688Z",
-     "shell.execute_reply": "2024-10-17T00:51:02.840143Z"
+     "iopub.execute_input": "2024-10-18T05:18:49.274466Z",
+     "iopub.status.busy": "2024-10-18T05:18:49.273992Z",
+     "iopub.status.idle": "2024-10-18T05:19:17.540542Z",
+     "shell.execute_reply": "2024-10-18T05:19:17.540039Z"
     }
    },
    "outputs": [
@@ -1801,7 +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 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
+      "xtp_parallel, version 2024.2-dev gitid: f2e4039 (compiled Oct 18 2024, 05:12:22)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -1838,14 +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 ... 2024-10-17 0:50:34 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n",
-      "T00 ERR ... 2024-10-17 0:50:34 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-10-17 0:50:34 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-10-17 0:50:34 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-10-17 0:50:34 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:18:49 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n",
+      "T00 ERR ... 2024-10-18 5:18:49 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-10-18 5:18:49 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-10-18 5:18:49 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:18:49 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-10-17 0:50:34 Using 4 threads\r\n",
-      "T00 ERR ... 2024-10-17 0:50:34 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-10-18 5:18:49 Using 4 threads\r\n",
+      "T00 ERR ... 2024-10-18 5:18:49 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",
@@ -1856,12 +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 ... 2024-10-17 0:50:34 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
-      "T00 ERR ... 2024-10-17 0:50:34 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
-      "T00 ERR ... 2024-10-17 0:50:34 Total number of electrons: 44\r\n",
-      "T00 ERR ... 2024-10-17 0:50:34 Smallest value of AOOverlap matrix is 0.00446806\r\n",
-      "T00 ERR ... 2024-10-17 0:50:34 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:50:34 Convergence Options:\r\n",
+      "T00 ERR ... 2024-10-18 5:18:49 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
+      "T00 ERR ... 2024-10-18 5:18:50 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
+      "T00 ERR ... 2024-10-18 5:18:50 Total number of electrons: 44\r\n",
+      "T00 ERR ... 2024-10-18 5:18:50 Smallest value of AOOverlap matrix is 0.00446806\r\n",
+      "T00 ERR ... 2024-10-18 5:18:50 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:18:50 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",
@@ -1878,10 +1877,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:35 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-10-17 0:50:35 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:50:35 Nuclear Repulsion Energy is 206.268375\r\n",
-      "T00 ERR ... 2024-10-17 0:50:35 Using hybrid functional with alpha=0.25"
+      "T00 ERR ... 2024-10-18 5:18:50 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-10-18 5:18:50 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:18:50 Nuclear Repulsion Energy is 206.268375\r\n",
+      "T00 ERR ... 2024-10-18 5:18:50 Using hybrid functional with alpha=0.25"
      ]
     },
     {
@@ -1889,7 +1888,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:35 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-10-18 5:18:50 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -1897,8 +1896,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:35 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-10-17 0:50:35 Calculating atom density for C"
+      "T00 ERR ... 2024-10-18 5:18:50 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-10-18 5:18:50 Calculating atom density for C"
      ]
     },
     {
@@ -1906,7 +1905,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:36 Calculating atom density for S"
+      "T00 ERR ... 2024-10-18 5:18:51 Calculating atom density for S"
      ]
     },
     {
@@ -1914,7 +1913,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:37 Calculating atom density for H"
+      "T00 ERR ... 2024-10-18 5:18:52 Calculating atom density for H"
      ]
     },
     {
@@ -1922,10 +1921,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:37 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-10-18 5:18:52 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:50:37 Iteration 1 of 100"
+      "T00 ERR ... 2024-10-18 5:18:52 Iteration 1 of 100"
      ]
     },
     {
@@ -1933,11 +1932,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:37 Total Energy -550.081600252\r\n",
-      "T00 ERR ... 2024-10-17 0:50:37 DIIs error 0.200026975238\r\n",
-      "T00 ERR ... 2024-10-17 0:50:37 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-10-18 5:18:52 Total Energy -550.081600252\r\n",
+      "T00 ERR ... 2024-10-18 5:18:52 DIIs error 0.200026975238\r\n",
+      "T00 ERR ... 2024-10-18 5:18:52 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:50:37 Iteration 2 of 100"
+      "T00 ERR ... 2024-10-18 5:18:52 Iteration 2 of 100"
      ]
     },
     {
@@ -1945,11 +1944,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:38 Total Energy -550.145805792\r\n",
-      "T00 ERR ... 2024-10-17 0:50:38 DIIs error 0.125909450063\r\n",
-      "T00 ERR ... 2024-10-17 0:50:38 Delta Etot -0.0642055404962\r\n",
+      "T00 ERR ... 2024-10-18 5:18:53 Total Energy -550.145805792\r\n",
+      "T00 ERR ... 2024-10-18 5:18:53 DIIs error 0.125909450063\r\n",
+      "T00 ERR ... 2024-10-18 5:18:53 Delta Etot -0.0642055404959\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:50:38 Iteration 3 of 100"
+      "T00 ERR ... 2024-10-18 5:18:53 Iteration 3 of 100"
      ]
     },
     {
@@ -1957,11 +1956,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:38 Total Energy -550.17882103\r\n",
-      "T00 ERR ... 2024-10-17 0:50:38 DIIs error 0.0831559035579\r\n",
-      "T00 ERR ... 2024-10-17 0:50:38 Delta Etot -0.0330152381979\r\n",
+      "T00 ERR ... 2024-10-18 5:18:53 Total Energy -550.17882103\r\n",
+      "T00 ERR ... 2024-10-18 5:18:53 DIIs error 0.0831559035579\r\n",
+      "T00 ERR ... 2024-10-18 5:18:53 Delta Etot -0.0330152381988\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:50:38 Iteration 4 of 100"
+      "T00 ERR ... 2024-10-18 5:18:53 Iteration 4 of 100"
      ]
     },
     {
@@ -1969,11 +1968,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:38 Total Energy -550.244109338\r\n",
-      "T00 ERR ... 2024-10-17 0:50:38 DIIs error 0.0176318536782\r\n",
-      "T00 ERR ... 2024-10-17 0:50:38 Delta Etot -0.0652883080869\r\n",
+      "T00 ERR ... 2024-10-18 5:18:53 Total Energy -550.244109338\r\n",
+      "T00 ERR ... 2024-10-18 5:18:53 DIIs error 0.0176318536782\r\n",
+      "T00 ERR ... 2024-10-18 5:18:53 Delta Etot -0.0652883080867\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:50:38 Iteration 5 of 100"
+      "T00 ERR ... 2024-10-18 5:18:53 Iteration 5 of 100"
      ]
     },
     {
@@ -1981,11 +1980,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:38 Total Energy -550.244947894\r\n",
-      "T00 ERR ... 2024-10-17 0:50:38 DIIs error 0.014988914191\r\n",
-      "T00 ERR ... 2024-10-17 0:50:38 Delta Etot -0.00083855558546\r\n",
+      "T00 ERR ... 2024-10-18 5:18:53 Total Energy -550.244947894\r\n",
+      "T00 ERR ... 2024-10-18 5:18:53 DIIs error 0.014988914191\r\n",
+      "T00 ERR ... 2024-10-18 5:18:53 Delta Etot -0.000838555586029\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:50:38 Iteration 6 of 100"
+      "T00 ERR ... 2024-10-18 5:18:53 Iteration 6 of 100"
      ]
     },
     {
@@ -1993,11 +1992,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:38 Total Energy -550.247082976\r\n",
-      "T00 ERR ... 2024-10-17 0:50:38 DIIs error 0.00309252747743\r\n",
-      "T00 ERR ... 2024-10-17 0:50:38 Delta Etot -0.00213508168372\r\n",
+      "T00 ERR ... 2024-10-18 5:18:53 Total Energy -550.247082976\r\n",
+      "T00 ERR ... 2024-10-18 5:18:53 DIIs error 0.00309252747718\r\n",
+      "T00 ERR ... 2024-10-18 5:18:53 Delta Etot -0.0021350816844\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:50:38 Iteration 7 of 100"
+      "T00 ERR ... 2024-10-18 5:18:53 Iteration 7 of 100"
      ]
     },
     {
@@ -2005,11 +2004,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:38 Total Energy -550.246906584\r\n",
-      "T00 ERR ... 2024-10-17 0:50:38 DIIs error 0.00444659224066\r\n",
-      "T00 ERR ... 2024-10-17 0:50:38 Delta Etot 0.000176391449031\r\n",
+      "T00 ERR ... 2024-10-18 5:18:53 Total Energy -550.246906584\r\n",
+      "T00 ERR ... 2024-10-18 5:18:53 DIIs error 0.00444659224049\r\n",
+      "T00 ERR ... 2024-10-18 5:18:53 Delta Etot 0.000176391450509\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:50:38 Iteration 8 of 100"
+      "T00 ERR ... 2024-10-18 5:18:53 Iteration 8 of 100"
      ]
     },
     {
@@ -2017,11 +2016,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:39 Total Energy -550.247215354\r\n",
-      "T00 ERR ... 2024-10-17 0:50:39 DIIs error 0.000901969582634\r\n",
-      "T00 ERR ... 2024-10-17 0:50:39 Delta Etot -0.000308769826916\r\n",
+      "T00 ERR ... 2024-10-18 5:18:54 Total Energy -550.247215354\r\n",
+      "T00 ERR ... 2024-10-18 5:18:54 DIIs error 0.000901969583105\r\n",
+      "T00 ERR ... 2024-10-18 5:18:54 Delta Etot -0.000308769827939\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:50:39 Iteration 9 of 100"
+      "T00 ERR ... 2024-10-18 5:18:54 Iteration 9 of 100"
      ]
     },
     {
@@ -2029,11 +2028,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:39 Total Energy -550.247224135\r\n",
-      "T00 ERR ... 2024-10-17 0:50:39 DIIs error 1.66359411686e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:50:39 Delta Etot -8.78082528288e-06\r\n",
+      "T00 ERR ... 2024-10-18 5:18:54 Total Energy -550.247224135\r\n",
+      "T00 ERR ... 2024-10-18 5:18:54 DIIs error 1.66359412049e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:18:54 Delta Etot -8.78082494182e-06\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:50:39 Iteration 10 of 100"
+      "T00 ERR ... 2024-10-18 5:18:54 Iteration 10 of 100"
      ]
     },
     {
@@ -2041,11 +2040,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:39 Total Energy -550.247224137\r\n",
-      "T00 ERR ... 2024-10-17 0:50:39 DIIs error 7.44816651955e-06\r\n",
-      "T00 ERR ... 2024-10-17 0:50:39 Delta Etot -2.13924522541e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:18:54 Total Energy -550.247224137\r\n",
+      "T00 ERR ... 2024-10-18 5:18:54 DIIs error 7.44816654743e-06\r\n",
+      "T00 ERR ... 2024-10-18 5:18:54 Delta Etot -2.13844941754e-09\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:50:39 Iteration 11 of 100"
+      "T00 ERR ... 2024-10-18 5:18:54 Iteration 11 of 100"
      ]
     },
     {
@@ -2053,11 +2052,21 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:39 Total Energy -550.247224137\r\n",
-      "T00 ERR ... 2024-10-17 0:50:39 DIIs error 4.09973588505e-06\r\n",
-      "T00 ERR ... 2024-10-17 0:50:39 Delta Etot -3.84602572012e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:18:54 Total Energy -550.247224137\r\n",
+      "T00 ERR ... 2024-10-18 5:18:54 DIIs error 4.0997358913e-06\r\n",
+      "T00 ERR ... 2024-10-18 5:18:54 Delta Etot -3.86080500903e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:50:39 Iteration 12 of 100"
+      "T00 ERR ... 2024-10-18 5:18:54 Iteration 12 of 100"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-10-18 5:18:54 Total Energy -550.247224138\r\n",
+      "T00 ERR ... 2024-10-18 5:18:54 DIIs error 3.57983847241e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:18:54 Delta Etot -1.75532477442e-10"
      ]
     },
     {
@@ -2065,11 +2074,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:39 Total Energy -550.247224138\r\n",
-      "T00 ERR ... 2024-10-17 0:50:39 DIIs error 3.57983846172e-07\r\n",
-      "T00 ERR ... 2024-10-17 0:50:39 Delta Etot -1.76896719495e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:50:39 Iteration 13 of 100"
+      "T00 ERR ... 2024-10-18 5:18:54 Iteration 13 of 100"
      ]
     },
     {
@@ -2077,11 +2083,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:39 Total Energy -550.247224138\r\n",
-      "T00 ERR ... 2024-10-17 0:50:39 DIIs error 3.53011640421e-07\r\n",
-      "T00 ERR ... 2024-10-17 0:50:39 Delta Etot -2.27373675443e-12\r\n",
+      "T00 ERR ... 2024-10-18 5:18:54 Total Energy -550.247224138\r\n",
+      "T00 ERR ... 2024-10-18 5:18:54 DIIs error 3.53011646599e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:18:54 Delta Etot -3.06954461848e-12\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:50:39 Iteration 14 of 100"
+      "T00 ERR ... 2024-10-18 5:18:54 Iteration 14 of 100"
      ]
     },
     {
@@ -2089,13 +2095,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:40 Total Energy -550.247224138\r\n",
-      "T00 ERR ... 2024-10-17 0:50:40 DIIs error 1.91539364652e-08\r\n",
-      "T00 ERR ... 2024-10-17 0:50:40 Delta Etot -1.47792889038e-12\r\n",
-      "T00 ERR ... 2024-10-17 0:50:40 Total Energy has converged to -1.47792889e-12[Ha] after 14 iterations. DIIS error is converged up to 1.91539365e-08\r\n",
-      "T00 ERR ... 2024-10-17 0:50:40 Final Single Point Energy -550.247224138 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:50:40 Final Local Exc contribution -36.7123112404 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:50:40 Final Non Local Ex contribution -11.544596585 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:18:55 Total Energy -550.247224138\r\n",
+      "T00 ERR ... 2024-10-18 5:18:55 DIIs error 1.91539346159e-08\r\n",
+      "T00 ERR ... 2024-10-18 5:18:55 Delta Etot -1.13686837722e-13\r\n",
+      "T00 ERR ... 2024-10-18 5:18:55 Total Energy has converged to -1.13686838e-13[Ha] after 14 iterations. DIIS error is converged up to 1.91539346e-08\r\n",
+      "T00 ERR ... 2024-10-18 5:18:55 Final Single Point Energy -550.247224138 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:18:55 Final Local Exc contribution -36.7123112404 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:18:55 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",
@@ -2155,17 +2161,17 @@
       "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 ... 2024-10-17 0:50:40 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-10-18 5:18:55 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=-0.198030594211\r\n",
       "\t\t dy=0.0453257610922\r\n",
-      "\t\t dz=-0.0833289023722\r\n",
+      "\t\t dz=-0.0833289023723\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-10-17 0:50:40 DFT calculation took 5.108126951 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:50:40 RPA level range [0:56]\r\n",
-      "T00 ERR ... 2024-10-17 0:50:40 GW  level range [0:56]\r\n",
-      "T00 ERR ... 2024-10-17 0:50:40 BSE level range occ[0:21]  virt[22:56]\r\n",
+      "T00 ERR ... 2024-10-18 5:18:55 DFT calculation took 5.023671153 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:18:55 RPA level range [0:56]\r\n",
+      "T00 ERR ... 2024-10-18 5:18:55 GW  level range [0:56]\r\n",
+      "T00 ERR ... 2024-10-18 5:18:55 BSE level range occ[0:21]  virt[22:56]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-10-17 0:50:40 BSE Hamiltonian has size 1540x1540\r\n",
+      "T00 ERR ... 2024-10-18 5:18:55 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",
@@ -2180,9 +2186,9 @@
       "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 ... 2024-10-17 0:50:40 Using 4 threads\r\n",
-      "T00 ERR ... 2024-10-17 0:50:40 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-10-17 0:50:40 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-10-18 5:18:55 Using 4 threads\r\n",
+      "T00 ERR ... 2024-10-18 5:18:55 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-10-18 5:18:55 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",
@@ -2192,12 +2198,12 @@
       "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 ... 2024-10-17 0:50:40 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-10-17 0:50:40 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-10-17 0:50:40 Filled DFT Basis of size 57\r\n",
-      "T00 ERR ... 2024-10-17 0:50:40 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-10-17 0:50:40 Filled Auxbasis of size 310\r\n",
-      "T00 ERR ... 2024-10-17 0:50:40 Calculating Mmn_beta (3-center-repulsion x orbitals)  "
+      "T00 ERR ... 2024-10-18 5:18:55 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-10-18 5:18:55 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-10-18 5:18:55 Filled DFT Basis of size 57\r\n",
+      "T00 ERR ... 2024-10-18 5:18:55 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-10-18 5:18:55 Filled Auxbasis of size 310\r\n",
+      "T00 ERR ... 2024-10-18 5:18:55 Calculating Mmn_beta (3-center-repulsion x orbitals)  "
      ]
     },
     {
@@ -2205,7 +2211,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:40 Calculated Mmn_beta (3-center-repulsion x orbitals)  "
+      "T00 ERR ... 2024-10-18 5:18:55 Calculated Mmn_beta (3-center-repulsion x orbitals)  "
      ]
     },
     {
@@ -2213,7 +2219,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:40 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-10-18 5:18:55 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -2221,10 +2227,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:40 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-10-17 0:50:40 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-10-17 0:50:40 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-10-17 0:50:40 Scissor shifting DFT energies by: 0 Hrt"
+      "T00 ERR ... 2024-10-18 5:18:55 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-10-18 5:18:55 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-10-18 5:18:55 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-10-18 5:18:55 Scissor shifting DFT energies by: 0 Hrt"
      ]
     },
     {
@@ -2232,8 +2238,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:41 Not converged PQP states are:0\r\n",
-      "T00 ERR ... 2024-10-17 0:50:41 Increase the grid search interval\r\n",
+      "T00 ERR ... 2024-10-18 5:18:56 Not converged PQP states are:0\r\n",
+      "T00 ERR ... 2024-10-18 5:18:56 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",
@@ -2300,8 +2306,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:41 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-10-17 0:50:41 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-10-18 5:18:56 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-10-18 5:18:56 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",
@@ -2360,8 +2366,8 @@
       "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 ... 2024-10-17 0:50:41 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-10-17 0:50:41 GW calculation took 1.130467653 seconds."
+      "T00 ERR ... 2024-10-18 5:18:56 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-10-18 5:18:56 GW calculation took 1.125434048 seconds."
      ]
     },
     {
@@ -2369,12 +2375,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:41 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:50:41 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2024-10-17 0:50:41 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-10-17 0:50:41 DPR Correction\r\n",
-      "T00 ERR ... 2024-10-17 0:50:41 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2024-10-17 0:50:41 iter\tSearch Space\tNorm"
+      "T00 ERR ... 2024-10-18 5:18:56 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:18:56 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2024-10-18 5:18:56 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-10-18 5:18:56 DPR Correction\r\n",
+      "T00 ERR ... 2024-10-18 5:18:56 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2024-10-18 5:18:56 iter\tSearch Space\tNorm"
      ]
     },
     {
@@ -2382,7 +2388,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:41    0          200 \t 7.58e-02 \t  0.00% converged"
+      "T00 ERR ... 2024-10-18 5:18:56    0          200 \t 7.58e-02 \t  0.00% converged"
      ]
     },
     {
@@ -2390,7 +2396,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:42    1          310 \t 1.05e-02 \t  0.00% converged"
+      "T00 ERR ... 2024-10-18 5:18:57    1          310 \t 1.05e-02 \t  0.00% converged"
      ]
     },
     {
@@ -2398,7 +2404,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:43    2          420 \t 7.07e-04 \t 47.00% converged"
+      "T00 ERR ... 2024-10-18 5:18:58    2          420 \t 7.07e-04 \t 47.00% converged"
      ]
     },
     {
@@ -2406,12 +2412,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:44    3          479 \t 5.76e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:50:44 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-10-17 0:50:44-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:50:44- Davidson ran for 3.118638492secs.\r\n",
-      "T00 ERR ... 2024-10-17 0:50:44-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:50:44 Solved BSE for triplets "
+      "T00 ERR ... 2024-10-18 5:18:59    3          479 \t 5.76e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:18:59 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-10-18 5:18:59-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:18:59- Davidson ran for 3.057291056secs.\r\n",
+      "T00 ERR ... 2024-10-18 5:18:59-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:18:59 Solved BSE for triplets "
      ]
     },
     {
@@ -2426,10 +2432,10 @@
       "T00 ERR ...   T =    2 Omega = +4.694966966171 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 = +6.074096141469 eV  lamdba = +204.15 nm  = +14.0290  = -7.9549\r\n",
+      "T00 ERR ...   T =    3 Omega = +6.074096141470 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 = +6.651175902909 eV  lamdba = +186.43 nm  = +14.1721  = -7.5209\r\n",
+      "T00 ERR ...   T =    4 Omega = +6.651175902910 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",
@@ -2441,25 +2447,25 @@
       "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 = +8.360415744466 eV  lamdba = +148.32 nm  = +14.8864  = -6.5260\r\n",
+      "T00 ERR ...   T =    8 Omega = +8.360415744465 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 = +8.808130418323 eV  lamdba = +140.78 nm  = +15.2710  = -6.4628\r\n",
+      "T00 ERR ...   T =   10 Omega = +8.808130418322 eV  lamdba = +140.78 nm  = +15.2710  = -6.4628\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+4    : 59.4%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   11 Omega = +8.861820701811 eV  lamdba = +139.93 nm  = +15.7347  = -6.8729\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+4    : 81.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   12 Omega = +8.931777080493 eV  lamdba = +138.83 nm  = +16.9653  = -8.0335\r\n",
+      "T00 ERR ...   T =   12 Omega = +8.931777080494 eV  lamdba = +138.83 nm  = +16.9653  = -8.0335\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 96.6%\r\n",
       "T00 ERR ...    \r\n",
       "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",
@@ -2471,47 +2477,47 @@
       "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 = +10.372249697088 eV  lamdba = +119.55 nm  = +16.6600  = -6.2877\r\n",
+      "T00 ERR ...   T =   18 Omega = +10.372249697089 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 = +10.842252110402 eV  lamdba = +114.37 nm  = +17.5322  = -6.6899\r\n",
+      "T00 ERR ...   T =   20 Omega = +10.842252110403 eV  lamdba = +114.37 nm  = +17.5322  = -6.6899\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   21 Omega = +10.842871536275 eV  lamdba = +114.36 nm  = +16.8598  = -6.0169\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+6    : 77.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   22 Omega = +10.871821171512 eV  lamdba = +114.06 nm  = +18.8968  = -8.0250\r\n",
+      "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 = +10.941563572002 eV  lamdba = +113.33 nm  = +17.8090  = -6.8674\r\n",
+      "T00 ERR ...   T =   23 Omega = +10.941563572003 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 = +10.955429010708 eV  lamdba = +113.19 nm  = +17.2538  = -6.2984\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   25 Omega = +11.145405777978 eV  lamdba = +111.26 nm  = +18.4633  = -7.3179\r\n",
+      "T00 ERR ...   T =   25 Omega = +11.145405777979 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 ...            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 ...   T =   27 Omega = +11.453990337267 eV  lamdba = +108.26 nm  = +17.1892  = -5.7352\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   28 Omega = +11.466213322395 eV  lamdba = +108.14 nm  = +18.8876  = -7.4213\r\n",
+      "T00 ERR ...   T =   28 Omega = +11.466213322394 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",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   30 Omega = +11.691983352295 eV  lamdba = +106.06 nm  = +18.9088  = -7.2168\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   31 Omega = +11.775134576848 eV  lamdba = +105.31 nm  = +17.3378  = -5.5627\r\n",
+      "T00 ERR ...   T =   31 Omega = +11.775134576849 eV  lamdba = +105.31 nm  = +17.3378  = -5.5627\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+7    : 82.6%\r\n",
       "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 = +12.071742757958 eV  lamdba = +102.72 nm  = +20.1423  = -8.0706\r\n",
+      "T00 ERR ...   T =   33 Omega = +12.071742757957 eV  lamdba = +102.72 nm  = +20.1423  = -8.0706\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   34 Omega = +12.197608808938 eV  lamdba = +101.66 nm  = +19.0738  = -6.8762\r\n",
+      "T00 ERR ...   T =   34 Omega = +12.197608808939 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",
@@ -2524,10 +2530,10 @@
       "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 = +13.039484787731 eV  lamdba = +95.10 nm  = +19.6598  = -6.6203\r\n",
+      "T00 ERR ...   T =   39 Omega = +13.039484787730 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 ...   T =   40 Omega = +13.102947112629 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 = +13.193096834035 eV  lamdba = +93.99 nm  = +20.5828  = -7.3897\r\n",
@@ -2545,7 +2551,7 @@
       "T00 ERR ...   T =   45 Omega = +13.746273585827 eV  lamdba = +90.21 nm  = +20.6014  = -6.8551\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+4    : 57.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   46 Omega = +14.031498383431 eV  lamdba = +88.37 nm  = +20.7774  = -6.7459\r\n",
+      "T00 ERR ...   T =   46 Omega = +14.031498383430 eV  lamdba = +88.37 nm  = +20.7774  = -6.7459\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+0    : 88.2%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   47 Omega = +14.073826273695 eV  lamdba = +88.11 nm  = +20.4159  = -6.3421\r\n",
@@ -2558,7 +2564,7 @@
       "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",
@@ -2567,36 +2573,36 @@
       "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 = +14.977989879891 eV  lamdba = +82.79 nm  = +21.3991  = -6.4211\r\n",
+      "T00 ERR ...   T =   55 Omega = +14.977989879892 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 = +15.033548768185 eV  lamdba = +82.48 nm  = +21.7466  = -6.7131\r\n",
+      "T00 ERR ...   T =   56 Omega = +15.033548768186 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",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   58 Omega = +15.285725753536 eV  lamdba = +81.12 nm  = +21.4282  = -6.1425\r\n",
+      "T00 ERR ...   T =   58 Omega = +15.285725753537 eV  lamdba = +81.12 nm  = +21.4282  = -6.1425\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+9    : 62.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   59 Omega = +15.501427404867 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 = +15.528998248808 eV  lamdba = +79.85 nm  = +21.1314  = -5.6024\r\n",
+      "T00 ERR ...   T =   60 Omega = +15.528998248809 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",
       "T00 ERR ...            HOMO-5   -> LUMO+7    : 62.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   62 Omega = +15.742997432177 eV  lamdba = +78.77 nm  = +21.7923  = -6.0493\r\n",
+      "T00 ERR ...   T =   62 Omega = +15.742997432178 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 ...   T =   64 Omega = +15.895014330042 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 = +15.969211519634 eV  lamdba = +77.65 nm  = +22.6676  = -6.6984\r\n",
+      "T00 ERR ...   T =   65 Omega = +15.969211519635 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 = +16.213130126459 eV  lamdba = +76.48 nm  = +22.9353  = -6.7222\r\n",
@@ -2608,7 +2614,7 @@
       "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 = +16.587978914074 eV  lamdba = +74.75 nm  = +22.1840  = -5.5961\r\n",
+      "T00 ERR ...   T =   69 Omega = +16.587978914075 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 = +16.608064052575 eV  lamdba = +74.66 nm  = +24.1053  = -7.4973\r\n",
@@ -2620,13 +2626,13 @@
       "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 = +17.081968649525 eV  lamdba = +72.59 nm  = +23.6659  = -6.5839\r\n",
+      "T00 ERR ...   T =   73 Omega = +17.081968649526 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 = +17.140387510645 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 = +17.248940274870 eV  lamdba = +71.89 nm  = +22.7316  = -5.4827\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",
@@ -2641,22 +2647,22 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   80 Omega = +18.038841468613 eV  lamdba = +68.74 nm  = +24.3755  = -6.3366\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   81 Omega = +18.110269417835 eV  lamdba = +68.47 nm  = +24.3473  = -6.2370\r\n",
+      "T00 ERR ...   T =   81 Omega = +18.110269417836 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 = +18.191148135731 eV  lamdba = +68.17 nm  = +25.1044  = -6.9133\r\n",
+      "T00 ERR ...   T =   82 Omega = +18.191148135732 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 = +18.198838472260 eV  lamdba = +68.14 nm  = +24.4910  = -6.2922\r\n",
+      "T00 ERR ...   T =   83 Omega = +18.198838472261 eV  lamdba = +68.14 nm  = +24.4910  = -6.2922\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+9    : 75.9%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   84 Omega = +18.201043123709 eV  lamdba = +68.13 nm  = +24.4013  = -6.2002\r\n",
+      "T00 ERR ...   T =   84 Omega = +18.201043123708 eV  lamdba = +68.13 nm  = +24.4013  = -6.2002\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   85 Omega = +18.406707434041 eV  lamdba = +67.37 nm  = +25.1709  = -6.7642\r\n",
+      "T00 ERR ...   T =   85 Omega = +18.406707434042 eV  lamdba = +67.37 nm  = +25.1709  = -6.7642\r\n",
       "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 = +18.562555148604 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",
@@ -2665,17 +2671,17 @@
       "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 = +19.006409130892 eV  lamdba = +65.24 nm  = +25.1025  = -6.0961\r\n",
+      "T00 ERR ...   T =   91 Omega = +19.006409130893 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 = +19.214954330977 eV  lamdba = +64.53 nm  = +25.8376  = -6.6226\r\n",
+      "T00 ERR ...   T =   93 Omega = +19.214954330979 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 = +19.358225650151 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 ...   T =   95 Omega = +19.516935149283 eV  lamdba = +63.53 nm  = +26.2338  = -6.7169\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   96 Omega = +19.559910452613 eV  lamdba = +63.39 nm  = +26.2950  = -6.7351\r\n",
       "T00 ERR ...    \r\n",
@@ -2690,12 +2696,12 @@
       "T00 ERR ...   T =  100 Omega = +20.010629463153 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 ... 2024-10-17 0:50:44 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:50:44 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2024-10-17 0:50:44 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-10-17 0:50:44 DPR Correction\r\n",
-      "T00 ERR ... 2024-10-17 0:50:44 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2024-10-17 0:50:44 iter\tSearch Space\tNorm"
+      "T00 ERR ... 2024-10-18 5:18:59 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:18:59 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2024-10-18 5:18:59 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-10-18 5:18:59 DPR Correction\r\n",
+      "T00 ERR ... 2024-10-18 5:18:59 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2024-10-18 5:18:59 iter\tSearch Space\tNorm"
      ]
     },
     {
@@ -2703,7 +2709,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:44    0          200 \t 2.30e-01 \t  0.00% converged"
+      "T00 ERR ... 2024-10-18 5:18:59    0          200 \t 2.30e-01 \t  0.00% converged"
      ]
     },
     {
@@ -2711,7 +2717,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:45    1          310 \t 1.39e-02 \t  0.00% converged"
+      "T00 ERR ... 2024-10-18 5:19:0    1          310 \t 1.39e-02 \t  0.00% converged"
      ]
     },
     {
@@ -2719,7 +2725,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:46    2          420 \t 8.64e-04 \t 48.00% converged"
+      "T00 ERR ... 2024-10-18 5:19:1    2          420 \t 8.64e-04 \t 48.00% converged"
      ]
     },
     {
@@ -2727,12 +2733,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:47    3          478 \t 6.21e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:50:47 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-10-17 0:50:47-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:50:47- Davidson ran for 3.400048564secs.\r\n",
-      "T00 ERR ... 2024-10-17 0:50:47-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:50:47 Solved BSE for singlets "
+      "T00 ERR ... 2024-10-18 5:19:2    3          478 \t 6.21e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:19:2 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-10-18 5:19:2-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:19:2- Davidson ran for 3.373446892secs.\r\n",
+      "T00 ERR ... 2024-10-18 5:19:2-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:19:2 Solved BSE for singlets "
      ]
     },
     {
@@ -2745,31 +2751,31 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.7024 dy = -0.1605 dz = +0.2943 |d|^2 = +0.6057 f = +0.0929\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 85.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    2 Omega = +6.449245086199 eV  lamdba = +192.27 nm  = +12.6394  = +1.1567  = -7.3469\r\n",
+      "T00 ERR ...   S =    2 Omega = +6.449245086198 eV  lamdba = +192.27 nm  = +12.6394  = +1.1567  = -7.3469\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0030 dy = -0.7102 dz = -0.3802 |d|^2 = +0.6490 f = +0.1025\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 95.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    3 Omega = +7.590770427165 eV  lamdba = +163.36 nm  = +13.7769  = +0.3285  = -6.5146\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0036 dy = -0.0062 dz = +0.0118 |d|^2 = +0.0002 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0036 dy = +0.0062 dz = -0.0118 |d|^2 = +0.0002 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 96.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +7.681559754153 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 = +8.358955903603 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 ...            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 = +8.565727381820 eV  lamdba = +144.76 nm  = +14.5648  = +0.8880  = -6.8871\r\n",
+      "T00 ERR ...   S =    7 Omega = +8.565727381821 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 = +8.847610149339 eV  lamdba = +140.15 nm  = +14.6677  = +0.2891  = -6.1092\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",
@@ -2777,16 +2783,16 @@
       "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 = +9.305117626674 eV  lamdba = +133.26 nm  = +14.8998  = +0.1243  = -5.7190\r\n",
+      "T00 ERR ...   S =   10 Omega = +9.305117626673 eV  lamdba = +133.26 nm  = +14.8998  = +0.1243  = -5.7190\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0445 dy = -0.0442 dz = +0.0824 |d|^2 = +0.0107 f = +0.0024\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+3    : 95.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   11 Omega = +9.598787335890 eV  lamdba = +129.18 nm  = +16.1572  = +0.2711  = -6.8295\r\n",
+      "T00 ERR ...   S =   11 Omega = +9.598787335889 eV  lamdba = +129.18 nm  = +16.1572  = +0.2711  = -6.8295\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0379 dy = +0.0409 dz = -0.0767 |d|^2 = +0.0090 f = +0.0021\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+0    : 91.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   12 Omega = +9.705710728654 eV  lamdba = +127.76 nm  = +16.2787  = +0.3844  = -6.9574\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0001 dy = -0.0077 dz = +0.0153 |d|^2 = +0.0003 f = +0.0001\r\n",
+      "T00 ERR ...   S =   12 Omega = +9.705710728655 eV  lamdba = +127.76 nm  = +16.2787  = +0.3844  = -6.9574\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0001 dy = +0.0077 dz = -0.0153 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+0    : 84.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   13 Omega = +9.706714569636 eV  lamdba = +127.75 nm  = +15.7705  = +0.5410  = -6.6048\r\n",
@@ -2794,35 +2800,35 @@
       "T00 ERR ...            HOMO-1   -> LUMO+4    : 88.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   14 Omega = +10.142853691691 eV  lamdba = +122.25 nm  = +16.4341  = +1.1594  = -7.4507\r\n",
-      "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 ...            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 ...            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 = +10.380202448276 eV  lamdba = +119.46 nm  = +16.0851  = +0.3185  = -6.0234\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 ...            HOMO-0   -> LUMO+5    : 91.4%\r\n",
       "T00 ERR ... \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 ...            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 ...            HOMO-1   -> LUMO+5    : 96.8%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   19 Omega = +11.006265568912 eV  lamdba = +112.66 nm  = +17.2087  = +1.1841  = -7.3866\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 ...            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 ...   S =   20 Omega = +11.155437435172 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 = +11.354888643566 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 ...            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",
@@ -2830,22 +2836,22 @@
       "T00 ERR ...            HOMO-0   -> LUMO+7    : 75.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   23 Omega = +11.638173234494 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 ...            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 = +11.734880568886 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 ...   S =   25 Omega = +11.734880568887 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 ...   S =   26 Omega = +11.995510740548 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 ...            HOMO-1   -> LUMO+7    : 86.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   27 Omega = +12.032056653075 eV  lamdba = +103.06 nm  = +18.3251  = +0.8029  = -7.0959\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",
@@ -2860,49 +2866,49 @@
       "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 = +12.529724263559 eV  lamdba = +98.96 nm  = +19.0212  = +0.2823  = -6.7738\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 ...            HOMO-6   -> LUMO+2    : 83.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   32 Omega = +13.031157884287 eV  lamdba = +95.16 nm  = +19.0116  = +0.5672  = -6.5476\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 ... \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 ...            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 ...            HOMO-5   -> LUMO+4    : 52.2%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   36 Omega = +13.490151810183 eV  lamdba = +91.92 nm  = +19.6582  = +0.3693  = -6.5374\r\n",
+      "T00 ERR ...   S =   36 Omega = +13.490151810182 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",
       "T00 ERR ...   S =   37 Omega = +13.528015334160 eV  lamdba = +91.66 nm  = +19.2255  = +0.4881  = -6.1857\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0010 dy = -0.1556 dz = -0.0833 |d|^2 = +0.0312 f = +0.0103\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0010 dy = +0.1556 dz = +0.0833 |d|^2 = +0.0312 f = +0.0103\r\n",
       "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 ...   S =   38 Omega = +13.587222121225 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 ...            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",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1061 dy = -0.0964 dz = +0.1916 |d|^2 = +0.0573 f = +0.0192\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1061 dy = +0.0964 dz = -0.1916 |d|^2 = +0.0573 f = +0.0192\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+0    : 76.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   40 Omega = +13.814789502946 eV  lamdba = +89.76 nm  = +19.2527  = +0.3399  = -5.7778\r\n",
       "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 ...   S =   41 Omega = +13.838303499685 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 ...            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 ...   S =   42 Omega = +14.107197557260 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 ...            HOMO-3   -> LUMO+4    : 88.7%\r\n",
       "T00 ERR ... \r\n",
@@ -2910,16 +2916,16 @@
       "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",
-      "T00 ERR ...   S =   44 Omega = +14.400741691282 eV  lamdba = +86.11 nm  = +20.3325  = +0.9191  = -6.8508\r\n",
+      "T00 ERR ...   S =   44 Omega = +14.400741691281 eV  lamdba = +86.11 nm  = +20.3325  = +0.9191  = -6.8508\r\n",
       "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 = +14.597323063058 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 ...   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 ...            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",
@@ -2927,51 +2933,51 @@
       "T00 ERR ...            HOMO-6   -> LUMO+4    : 64.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   48 Omega = +14.775361319291 eV  lamdba = +83.92 nm  = +20.1449  = +0.3160  = -5.6856\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5553 dy = +0.1314 dz = -0.2306 |d|^2 = +0.3788 f = +0.1371\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5553 dy = -0.1314 dz = +0.2306 |d|^2 = +0.3788 f = +0.1371\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+7    : 88.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   49 Omega = +14.806593903102 eV  lamdba = +83.75 nm  = +20.3404  = +0.1638  = -5.6977\r\n",
-      "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 ...            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 ...            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 ...            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 ...            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 ...            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 ...   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",
-      "T00 ERR ...   S =   53 Omega = +15.353381070589 eV  lamdba = +80.76 nm  = +21.3474  = +0.4780  = -6.4720\r\n",
-      "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 ...   S =   53 Omega = +15.353381070591 eV  lamdba = +80.76 nm  = +21.3474  = +0.4780  = -6.4720\r\n",
+      "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 = +15.389211815203 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 ...   S =   54 Omega = +15.389211815204 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 = +15.635680589536 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 ...   S =   56 Omega = +15.635680589537 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 = +15.767401978125 eV  lamdba = +78.64 nm  = +21.5448  = +0.4577  = -6.2352\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 ...            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 ...   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 = +15.979461296500 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",
@@ -2982,16 +2988,16 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0010 dy = +0.0826 dz = +0.0465 |d|^2 = +0.0090 f = +0.0036\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+1    : 77.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   62 Omega = +16.245587424442 eV  lamdba = +76.33 nm  = +21.7580  = +0.5016  = -6.0140\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1817 dy = +0.0432 dz = -0.0771 |d|^2 = +0.0408 f = +0.0163\r\n",
+      "T00 ERR ...   S =   62 Omega = +16.245587424441 eV  lamdba = +76.33 nm  = +21.7580  = +0.5016  = -6.0140\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1817 dy = -0.0432 dz = +0.0771 |d|^2 = +0.0408 f = +0.0163\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+5    : 66.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   63 Omega = +16.278081451859 eV  lamdba = +76.18 nm  = +22.0075  = +0.5924  = -6.3218\r\n",
       "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 = +16.682082184780 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 ...   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 ...            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",
@@ -2999,18 +3005,18 @@
       "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 = +17.284934242964 eV  lamdba = +71.74 nm  = +23.2221  = +0.9927  = -6.9299\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 ...            HOMO-9   -> LUMO+2    : 72.3%\r\n",
       "T00 ERR ... \r\n",
@@ -3018,36 +3024,36 @@
       "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",
-      "T00 ERR ...   S =   71 Omega = +17.450796710150 eV  lamdba = +71.06 nm  = +22.8597  = +0.2423  = -5.6512\r\n",
-      "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 ...   S =   71 Omega = +17.450796710149 eV  lamdba = +71.06 nm  = +22.8597  = +0.2423  = -5.6512\r\n",
+      "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 = +17.506559564603 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 ...            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 ...            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 ...            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 ...   S =   74 Omega = +17.832222921437 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 ...            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 ...            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 ...            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 = +18.283982068773 eV  lamdba = +67.82 nm  = +24.4067  = +0.2314  = -6.3541\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 ...            HOMO-0   -> LUMO+11   : 73.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   79 Omega = +18.470647917509 eV  lamdba = +67.13 nm  = +24.1644  = +0.7621  = -6.4558\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 ...            HOMO-8   -> LUMO+3    : 66.3%\r\n",
       "T00 ERR ... \r\n",
@@ -3055,11 +3061,11 @@
       "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 = +18.554177290448 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 = +18.554177290450 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 ...            HOMO-1   -> LUMO+11   : 95.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   82 Omega = +18.557197978772 eV  lamdba = +66.82 nm  = +24.3735  = +0.2901  = -6.1064\r\n",
+      "T00 ERR ...   S =   82 Omega = +18.557197978773 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",
@@ -3067,30 +3073,30 @@
       "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 = +19.036341604844 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 ...   S =   85 Omega = +19.036341604843 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",
       "T00 ERR ...   S =   86 Omega = +19.337643363604 eV  lamdba = +64.12 nm  = +25.6226  = +0.7317  = -7.0166\r\n",
       "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 = +19.375432848467 eV  lamdba = +64.00 nm  = +24.9603  = +0.5194  = -6.1043\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 ... \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 ...   S =   89 Omega = +19.429249581684 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 = +19.600799803954 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 ...   S =   90 Omega = +19.600799803956 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",
@@ -3098,51 +3104,44 @@
       "T00 ERR ...            HOMO-7   -> LUMO+7    : 53.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   92 Omega = +19.948589094460 eV  lamdba = +62.16 nm  = +25.8196  = +0.3256  = -6.1965\r\n",
-      "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 ...            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 = +19.983406443168 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 ...            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 = +20.083646573412 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 ...   S =   95 Omega = +20.083646573413 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 ...            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 ...   S =   96 Omega = +20.202989692085 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 ... \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 ...            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 = +20.509800195899 eV  lamdba = +60.46 nm  = +26.0093  = +0.6194  = -6.1189\r\n",
+      "T00 ERR ...   S =   98 Omega = +20.509800195900 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 ...            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 ...            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 ... 2024-10-17 0:50:48 BSE calculation took 6.805843493 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:50:48 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-10-18 5:19:2 BSE calculation took 6.710512826 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:19:2 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 ... 2024-10-17 0:50:48 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:50:48 Writing checkpoint to checkpoint_iter_1.hdf5"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
+      "T00 ERR ... 2024-10-18 5:19:2 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:19:2 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
       "T00 ERR ... Next State is: s1\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -3160,14 +3159,14 @@
       "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 ... 2024-10-17 0:50:48 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n",
-      "T00 ERR ... 2024-10-17 0:50:48 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-10-17 0:50:48 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-10-17 0:50:48 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-10-17 0:50:48 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:19:3 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n",
+      "T00 ERR ... 2024-10-18 5:19:3 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-10-18 5:19:3 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-10-18 5:19:3 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-10-18 5:19:3 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-10-17 0:50:48 Using 4 threads\r\n",
-      "T00 ERR ... 2024-10-17 0:50:48 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-10-18 5:19:3 Using 4 threads\r\n",
+      "T00 ERR ... 2024-10-18 5:19:3 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",
@@ -3177,13 +3176,20 @@
       "T00 ERR ...   H   +6.4443 +5.6423 +6.3555\r\n",
       "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 ... 2024-10-17 0:50:48 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
-      "T00 ERR ... 2024-10-17 0:50:48 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
-      "T00 ERR ... 2024-10-17 0:50:48 Total number of electrons: 44\r\n",
-      "T00 ERR ... 2024-10-17 0:50:48 Smallest value of AOOverlap matrix is 0.00446806469875\r\n",
-      "T00 ERR ... 2024-10-17 0:50:48 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-10-17 0:50:48 Convergence Options:\r\n",
+      "T00 ERR ...   H   +6.4528 +7.9674 +7.5999"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-10-18 5:19:3 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
+      "T00 ERR ... 2024-10-18 5:19:3 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
+      "T00 ERR ... 2024-10-18 5:19:3 Total number of electrons: 44\r\n",
+      "T00 ERR ... 2024-10-18 5:19:3 Smallest value of AOOverlap matrix is 0.00446806469875\r\n",
+      "T00 ERR ... 2024-10-18 5:19:3 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:19:3 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",
@@ -3200,17 +3206,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:48 Setup invariant parts of Electron Repulsion integrals "
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:48 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:50:48 Nuclear Repulsion Energy is 206.268375\r\n",
-      "T00 ERR ... 2024-10-17 0:50:48 2952 External sites\r\n",
+      "T00 ERR ... 2024-10-18 5:19:3 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-10-18 5:19:3 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:19:3 Nuclear Repulsion Energy is 206.268375\r\n",
+      "T00 ERR ... 2024-10-18 5:19:3 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",
@@ -3270,7 +3269,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:49 Filled DFT external multipole potential matrix"
+      "T00 ERR ... 2024-10-18 5:19:4 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-10-18 5:19:4 Nuclei-external site interaction energy 0.0020705494\r\n",
+      "T00 ERR ... 2024-10-18 5:19:4 Using hybrid functional with alpha=0.25"
      ]
     },
     {
@@ -3278,8 +3279,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:49 Nuclei-external site interaction energy 0.0020705494\r\n",
-      "T00 ERR ... 2024-10-17 0:50:49 Using hybrid functional with alpha=0.25"
+      "T00 ERR ... 2024-10-18 5:19:4 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-10-18 5:19:4 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-10-18 5:19:4 Calculating atom density for C"
      ]
     },
     {
@@ -3287,9 +3289,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-10-17 0:50:49 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-10-17 0:50:49 Calculating atom density for C"
+      "T00 ERR ... 2024-10-18 5:19:5 Calculating atom density for S"
      ]
     },
     {
@@ -3297,7 +3297,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:50 Calculating atom density for S"
+      "T00 ERR ... 2024-10-18 5:19:6 Calculating atom density for H"
      ]
     },
     {
@@ -3305,18 +3305,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:51 Calculating atom density for H"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:51 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-10-18 5:19:6 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:50:51 Iteration 1 of 100"
+      "T00 ERR ... 2024-10-18 5:19:6 Iteration 1 of 100"
      ]
     },
     {
@@ -3324,11 +3316,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:52 Total Energy -550.085568308\r\n",
-      "T00 ERR ... 2024-10-17 0:50:52 DIIs error 0.199813686901\r\n",
-      "T00 ERR ... 2024-10-17 0:50:52 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-10-18 5:19:6 Total Energy -550.085568308\r\n",
+      "T00 ERR ... 2024-10-18 5:19:6 DIIs error 0.199813686901\r\n",
+      "T00 ERR ... 2024-10-18 5:19:6 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:50:52 Iteration 2 of 100"
+      "T00 ERR ... 2024-10-18 5:19:6 Iteration 2 of 100"
      ]
     },
     {
@@ -3336,11 +3328,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:52 Total Energy -550.149966224\r\n",
-      "T00 ERR ... 2024-10-17 0:50:52 DIIs error 0.1259487816\r\n",
-      "T00 ERR ... 2024-10-17 0:50:52 Delta Etot -0.0643979164349\r\n",
+      "T00 ERR ... 2024-10-18 5:19:7 Total Energy -550.149966224\r\n",
+      "T00 ERR ... 2024-10-18 5:19:7 DIIs error 0.1259487816\r\n",
+      "T00 ERR ... 2024-10-18 5:19:7 Delta Etot -0.0643979164361\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:50:52 Iteration 3 of 100"
+      "T00 ERR ... 2024-10-18 5:19:7 Iteration 3 of 100"
      ]
     },
     {
@@ -3348,11 +3340,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:52 Total Energy -550.183102233\r\n",
-      "T00 ERR ... 2024-10-17 0:50:52 DIIs error 0.0830856173014\r\n",
-      "T00 ERR ... 2024-10-17 0:50:52 Delta Etot -0.0331360088492\r\n",
+      "T00 ERR ... 2024-10-18 5:19:7 Total Energy -550.183102233\r\n",
+      "T00 ERR ... 2024-10-18 5:19:7 DIIs error 0.0830856173014\r\n",
+      "T00 ERR ... 2024-10-18 5:19:7 Delta Etot -0.0331360088485\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:50:52 Iteration 4 of 100"
+      "T00 ERR ... 2024-10-18 5:19:7 Iteration 4 of 100"
      ]
     },
     {
@@ -3360,11 +3352,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:52 Total Energy -550.248482102\r\n",
-      "T00 ERR ... 2024-10-17 0:50:52 DIIs error 0.0178593731331\r\n",
-      "T00 ERR ... 2024-10-17 0:50:52 Delta Etot -0.06537986948\r\n",
+      "T00 ERR ... 2024-10-18 5:19:7 Total Energy -550.248482102\r\n",
+      "T00 ERR ... 2024-10-18 5:19:7 DIIs error 0.0178593731331\r\n",
+      "T00 ERR ... 2024-10-18 5:19:7 Delta Etot -0.0653798694796\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:50:52 Iteration 5 of 100"
+      "T00 ERR ... 2024-10-18 5:19:7 Iteration 5 of 100"
      ]
     },
     {
@@ -3372,11 +3364,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:52 Total Energy -550.249359132\r\n",
-      "T00 ERR ... 2024-10-17 0:50:52 DIIs error 0.0151290032434\r\n",
-      "T00 ERR ... 2024-10-17 0:50:52 Delta Etot -0.00087703021768\r\n",
+      "T00 ERR ... 2024-10-18 5:19:7 Total Energy -550.249359132\r\n",
+      "T00 ERR ... 2024-10-18 5:19:7 DIIs error 0.0151290032434\r\n",
+      "T00 ERR ... 2024-10-18 5:19:7 Delta Etot -0.000877030217566\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:50:52 Iteration 6 of 100"
+      "T00 ERR ... 2024-10-18 5:19:7 Iteration 6 of 100"
      ]
     },
     {
@@ -3384,11 +3376,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:52 Total Energy -550.251505345\r\n",
-      "T00 ERR ... 2024-10-17 0:50:52 DIIs error 0.00316902860101\r\n",
-      "T00 ERR ... 2024-10-17 0:50:52 Delta Etot -0.00214621286489\r\n",
+      "T00 ERR ... 2024-10-18 5:19:7 Total Energy -550.251505345\r\n",
+      "T00 ERR ... 2024-10-18 5:19:7 DIIs error 0.00316902860067\r\n",
+      "T00 ERR ... 2024-10-18 5:19:7 Delta Etot -0.00214621286568\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:50:52 Iteration 7 of 100"
+      "T00 ERR ... 2024-10-18 5:19:7 Iteration 7 of 100"
      ]
     },
     {
@@ -3396,11 +3388,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:53 Total Energy -550.251335563\r\n",
-      "T00 ERR ... 2024-10-17 0:50:53 DIIs error 0.0043959852444\r\n",
-      "T00 ERR ... 2024-10-17 0:50:53 Delta Etot 0.000169782596799\r\n",
+      "T00 ERR ... 2024-10-18 5:19:7 Total Energy -550.251335563\r\n",
+      "T00 ERR ... 2024-10-18 5:19:7 DIIs error 0.00439598524419\r\n",
+      "T00 ERR ... 2024-10-18 5:19:7 Delta Etot 0.000169782599414\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:50:53 Iteration 8 of 100"
+      "T00 ERR ... 2024-10-18 5:19:7 Iteration 8 of 100"
      ]
     },
     {
@@ -3408,11 +3400,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:53 Total Energy -550.251637988\r\n",
-      "T00 ERR ... 2024-10-17 0:50:53 DIIs error 0.000892710691432\r\n",
-      "T00 ERR ... 2024-10-17 0:50:53 Delta Etot -0.000302425521795\r\n",
+      "T00 ERR ... 2024-10-18 5:19:8 Total Energy -550.251637988\r\n",
+      "T00 ERR ... 2024-10-18 5:19:8 DIIs error 0.000892710691424\r\n",
+      "T00 ERR ... 2024-10-18 5:19:8 Delta Etot -0.000302425525888\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:50:53 Iteration 9 of 100"
+      "T00 ERR ... 2024-10-18 5:19:8 Iteration 9 of 100"
      ]
     },
     {
@@ -3420,11 +3412,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:53 Total Energy -550.251646292\r\n",
-      "T00 ERR ... 2024-10-17 0:50:53 DIIs error 1.5906006967e-05\r\n",
-      "T00 ERR ... 2024-10-17 0:50:53 Delta Etot -8.30335102364e-06\r\n",
+      "T00 ERR ... 2024-10-18 5:19:8 Total Energy -550.251646292\r\n",
+      "T00 ERR ... 2024-10-18 5:19:8 DIIs error 1.59060069616e-05\r\n",
+      "T00 ERR ... 2024-10-18 5:19:8 Delta Etot -8.30334852253e-06\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:50:53 Iteration 10 of 100"
+      "T00 ERR ... 2024-10-18 5:19:8 Iteration 10 of 100"
      ]
     },
     {
@@ -3432,11 +3424,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:53 Total Energy -550.251646294\r\n",
-      "T00 ERR ... 2024-10-17 0:50:53 DIIs error 9.32906564787e-06\r\n",
-      "T00 ERR ... 2024-10-17 0:50:53 Delta Etot -2.04795469472e-09\r\n",
+      "T00 ERR ... 2024-10-18 5:19:8 Total Energy -550.251646294\r\n",
+      "T00 ERR ... 2024-10-18 5:19:8 DIIs error 9.32906563878e-06\r\n",
+      "T00 ERR ... 2024-10-18 5:19:8 Delta Etot -2.04909156309e-09\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:50:53 Iteration 11 of 100"
+      "T00 ERR ... 2024-10-18 5:19:8 Iteration 11 of 100"
      ]
     },
     {
@@ -3444,11 +3436,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:53 Total Energy -550.251646294\r\n",
-      "T00 ERR ... 2024-10-17 0:50:53 DIIs error 3.19171037669e-06\r\n",
-      "T00 ERR ... 2024-10-17 0:50:53 Delta Etot -7.30096871848e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:19:8 Total Energy -550.251646294\r\n",
+      "T00 ERR ... 2024-10-18 5:19:8 DIIs error 3.19171037752e-06\r\n",
+      "T00 ERR ... 2024-10-18 5:19:8 Delta Etot -7.30096871848e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:50:53 Iteration 12 of 100"
+      "T00 ERR ... 2024-10-18 5:19:8 Iteration 12 of 100"
      ]
     },
     {
@@ -3456,11 +3448,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:53 Total Energy -550.251646295\r\n",
-      "T00 ERR ... 2024-10-17 0:50:53 DIIs error 3.41304243794e-07\r\n",
-      "T00 ERR ... 2024-10-17 0:50:53 Delta Etot -1.23350218928e-10\r\n",
+      "T00 ERR ... 2024-10-18 5:19:8 Total Energy -550.251646295\r\n",
+      "T00 ERR ... 2024-10-18 5:19:8 DIIs error 3.41304243483e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:19:8 Delta Etot -1.21985976875e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:50:53 Iteration 13 of 100"
+      "T00 ERR ... 2024-10-18 5:19:8 Iteration 13 of 100"
      ]
     },
     {
@@ -3468,11 +3460,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:54 Total Energy -550.251646295\r\n",
-      "T00 ERR ... 2024-10-17 0:50:54 DIIs error 2.12495313896e-07\r\n",
-      "T00 ERR ... 2024-10-17 0:50:54 Delta Etot -3.75166564481e-12\r\n",
+      "T00 ERR ... 2024-10-18 5:19:8 Total Energy -550.251646295\r\n",
+      "T00 ERR ... 2024-10-18 5:19:8 DIIs error 2.12495312002e-07\r\n",
+      "T00 ERR ... 2024-10-18 5:19:8 Delta Etot -3.75166564481e-12\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-10-17 0:50:54 Iteration 14 of 100"
+      "T00 ERR ... 2024-10-18 5:19:8 Iteration 14 of 100"
      ]
     },
     {
@@ -3480,13 +3472,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:54 Total Energy -550.251646295\r\n",
-      "T00 ERR ... 2024-10-17 0:50:54 DIIs error 2.27911820294e-08\r\n",
-      "T00 ERR ... 2024-10-17 0:50:54 Delta Etot -6.8212102633e-13\r\n",
-      "T00 ERR ... 2024-10-17 0:50:54 Total Energy has converged to -6.82121026e-13[Ha] after 14 iterations. DIIS error is converged up to 2.2791182e-08\r\n",
-      "T00 ERR ... 2024-10-17 0:50:54 Final Single Point Energy -550.251646295 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:50:54 Final Local Exc contribution -36.714180508 Ha\r\n",
-      "T00 ERR ... 2024-10-17 0:50:54 Final Non Local Ex contribution -11.5452624665 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:19:9 Total Energy -550.251646295\r\n",
+      "T00 ERR ... 2024-10-18 5:19:9 DIIs error 2.27911865437e-08\r\n",
+      "T00 ERR ... 2024-10-18 5:19:9 Delta Etot -5.68434188608e-13\r\n",
+      "T00 ERR ... 2024-10-18 5:19:9 Total Energy has converged to -5.68434189e-13[Ha] after 14 iterations. DIIS error is converged up to 2.27911865e-08\r\n",
+      "T00 ERR ... 2024-10-18 5:19:9 Final Single Point Energy -550.251646295 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:19:9 Final Local Exc contribution -36.714180508 Ha\r\n",
+      "T00 ERR ... 2024-10-18 5:19:9 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",
@@ -3546,17 +3538,17 @@
       "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 ... 2024-10-17 0:50:54 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-10-18 5:19:9 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=-0.244286847414\r\n",
       "\t\t dy=0.0461309778123\r\n",
       "\t\t dz=-0.127185037772\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-10-17 0:50:54 DFT calculation took 6.09800473 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:50:54 RPA level range [0:56]\r\n",
-      "T00 ERR ... 2024-10-17 0:50:54 GW  level range [0:56]\r\n",
-      "T00 ERR ... 2024-10-17 0:50:54 BSE level range occ[0:21]  virt[22:56]\r\n",
+      "T00 ERR ... 2024-10-18 5:19:9 DFT calculation took 6.063196513 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:19:9 RPA level range [0:56]\r\n",
+      "T00 ERR ... 2024-10-18 5:19:9 GW  level range [0:56]\r\n",
+      "T00 ERR ... 2024-10-18 5:19:9 BSE level range occ[0:21]  virt[22:56]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-10-17 0:50:54 BSE Hamiltonian has size 1540x1540\r\n",
+      "T00 ERR ... 2024-10-18 5:19:9 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",
@@ -3571,9 +3563,9 @@
       "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 ... 2024-10-17 0:50:54 Using 4 threads\r\n",
-      "T00 ERR ... 2024-10-17 0:50:54 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-10-17 0:50:54 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-10-18 5:19:9 Using 4 threads\r\n",
+      "T00 ERR ... 2024-10-18 5:19:9 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-10-18 5:19:9 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",
@@ -3583,12 +3575,12 @@
       "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 ... 2024-10-17 0:50:54 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-10-17 0:50:54 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-10-17 0:50:54 Filled DFT Basis of size 57\r\n",
-      "T00 ERR ... 2024-10-17 0:50:54 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-10-17 0:50:54 Filled Auxbasis of size 310\r\n",
-      "T00 ERR ... 2024-10-17 0:50:54 Calculating Mmn_beta (3-center-repulsion x orbitals)  "
+      "T00 ERR ... 2024-10-18 5:19:9 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-10-18 5:19:9 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-10-18 5:19:9 Filled DFT Basis of size 57\r\n",
+      "T00 ERR ... 2024-10-18 5:19:9 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-10-18 5:19:9 Filled Auxbasis of size 310\r\n",
+      "T00 ERR ... 2024-10-18 5:19:9 Calculating Mmn_beta (3-center-repulsion x orbitals)  "
      ]
     },
     {
@@ -3596,7 +3588,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:54 Calculated Mmn_beta (3-center-repulsion x orbitals)  "
+      "T00 ERR ... 2024-10-18 5:19:9 Calculated Mmn_beta (3-center-repulsion x orbitals)  "
      ]
     },
     {
@@ -3604,7 +3596,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:54 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-10-18 5:19:9 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -3612,10 +3604,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:54 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-10-17 0:50:54 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-10-17 0:50:54 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-10-17 0:50:54 Scissor shifting DFT energies by: 0 Hrt"
+      "T00 ERR ... 2024-10-18 5:19:9 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-10-18 5:19:9 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-10-18 5:19:9 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-10-18 5:19:9 Scissor shifting DFT energies by: 0 Hrt"
      ]
     },
     {
@@ -3623,8 +3615,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:55 Not converged PQP states are:0\r\n",
-      "T00 ERR ... 2024-10-17 0:50:55 Increase the grid search interval\r\n",
+      "T00 ERR ... 2024-10-18 5:19:10 Not converged PQP states are:0\r\n",
+      "T00 ERR ... 2024-10-18 5:19:10 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",
@@ -3691,8 +3683,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:55 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-10-17 0:50:55 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-10-18 5:19:10 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-10-18 5:19:10 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",
@@ -3751,8 +3743,8 @@
       "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 ... 2024-10-17 0:50:55 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-10-17 0:50:55 GW calculation took 1.128303954 seconds."
+      "T00 ERR ... 2024-10-18 5:19:10 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-10-18 5:19:10 GW calculation took 1.13346014 seconds."
      ]
     },
     {
@@ -3760,12 +3752,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:55 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:50:55 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2024-10-17 0:50:55 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-10-17 0:50:55 DPR Correction\r\n",
-      "T00 ERR ... 2024-10-17 0:50:55 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2024-10-17 0:50:55 iter\tSearch Space\tNorm"
+      "T00 ERR ... 2024-10-18 5:19:10 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:19:10 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2024-10-18 5:19:10 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-10-18 5:19:10 DPR Correction\r\n",
+      "T00 ERR ... 2024-10-18 5:19:10 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2024-10-18 5:19:10 iter\tSearch Space\tNorm"
      ]
     },
     {
@@ -3773,7 +3765,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:55    0          200 \t 7.96e-02 \t  0.00% converged"
+      "T00 ERR ... 2024-10-18 5:19:10    0          200 \t 7.96e-02 \t  0.00% converged"
      ]
     },
     {
@@ -3781,7 +3773,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:56    1          310 \t 1.04e-02 \t  0.00% converged"
+      "T00 ERR ... 2024-10-18 5:19:11    1          310 \t 1.04e-02 \t  0.00% converged"
      ]
     },
     {
@@ -3789,7 +3781,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:57    2          420 \t 6.95e-04 \t 46.00% converged"
+      "T00 ERR ... 2024-10-18 5:19:12    2          420 \t 6.95e-04 \t 46.00% converged"
      ]
     },
     {
@@ -3797,12 +3789,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:58    3          482 \t 5.87e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:50:58 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-10-17 0:50:58-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:50:58- Davidson ran for 3.219370642secs.\r\n",
-      "T00 ERR ... 2024-10-17 0:50:58-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:50:58 Solved BSE for triplets "
+      "T00 ERR ... 2024-10-18 5:19:13    3          482 \t 5.87e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:19:13 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-10-18 5:19:13-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:19:13- Davidson ran for 3.124496186secs.\r\n",
+      "T00 ERR ... 2024-10-18 5:19:13-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:19:13 Solved BSE for triplets "
      ]
     },
     {
@@ -3838,7 +3830,7 @@
       "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",
@@ -3864,7 +3856,7 @@
       "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 ...   T =   19 Omega = +10.842904490657 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 = +10.876356598947 eV  lamdba = +114.01 nm  = +17.9552  = -7.0788\r\n",
@@ -3878,12 +3870,12 @@
       "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 = +11.126230816244 eV  lamdba = +111.45 nm  = +18.3692  = -7.2430\r\n",
+      "T00 ERR ...   T =   25 Omega = +11.126230816245 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",
@@ -3894,16 +3886,16 @@
       "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",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   32 Omega = +11.970774401532 eV  lamdba = +103.59 nm  = +20.4957  = -8.5249\r\n",
+      "T00 ERR ...   T =   32 Omega = +11.970774401533 eV  lamdba = +103.59 nm  = +20.4957  = -8.5249\r\n",
       "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 = +12.211215681371 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 ...   T =   36 Omega = +12.531466277603 eV  lamdba = +98.95 nm  = +19.3627  = -6.8312\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+1    : 52.8%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   37 Omega = +12.710559787059 eV  lamdba = +97.56 nm  = +19.5523  = -6.8418\r\n",
@@ -3911,10 +3903,16 @@
       "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 = +13.150170832344 eV  lamdba = +94.30 nm  = +19.7722  = -6.6221\r\n",
+      "T00 ERR ...   T =   39 Omega = +13.150170832343 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 ...   T =   40 Omega = +13.189696254018 eV  lamdba = +94.01 nm  = +20.6157  = -7.4260\r\n"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   41 Omega = +13.242730669188 eV  lamdba = +93.64 nm  = +19.6448  = -6.4020\r\n",
       "T00 ERR ...    \r\n",
@@ -3946,11 +3944,11 @@
       "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 ...   T =   53 Omega = +14.899144998369 eV  lamdba = +83.23 nm  = +20.7519  = -5.8527\r\n",
       "T00 ERR ...    \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 = +15.023612400469 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",
@@ -3961,10 +3959,10 @@
       "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",
+      "T00 ERR ...   T =   60 Omega = +15.702647139989 eV  lamdba = +78.97 nm  = +21.2964  = -5.5938\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+6    : 76.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   61 Omega = +15.755970297526 eV  lamdba = +78.70 nm  = +21.8586  = -6.1026\r\n",
@@ -3981,7 +3979,7 @@
       "T00 ERR ...    \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",
@@ -3989,7 +3987,7 @@
       "T00 ERR ...   T =   69 Omega = +16.574264452736 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",
+      "T00 ERR ...   T =   70 Omega = +16.598967393837 eV  lamdba = +74.70 nm  = +23.0431  = -6.4442\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   71 Omega = +16.714574093453 eV  lamdba = +74.19 nm  = +22.3848  = -5.6702\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+6    : 61.3%\r\n",
@@ -4033,14 +4031,14 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   87 Omega = +18.523702134460 eV  lamdba = +66.94 nm  = +25.2808  = -6.7571\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   88 Omega = +18.622429940186 eV  lamdba = +66.59 nm  = +24.8507  = -6.2283\r\n",
+      "T00 ERR ...   T =   88 Omega = +18.622429940185 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",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   90 Omega = +19.002898680088 eV  lamdba = +65.25 nm  = +25.4863  = -6.4834\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   91 Omega = +19.071422138345 eV  lamdba = +65.02 nm  = +25.1026  = -6.0312\r\n",
+      "T00 ERR ...   T =   91 Omega = +19.071422138346 eV  lamdba = +65.02 nm  = +25.1026  = -6.0312\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   92 Omega = +19.120040627454 eV  lamdba = +64.85 nm  = +25.4977  = -6.3777\r\n",
       "T00 ERR ...    \r\n",
@@ -4064,12 +4062,12 @@
       "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 ... 2024-10-17 0:50:58 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-10-17 0:50:58 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2024-10-17 0:50:58 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-10-17 0:50:58 DPR Correction\r\n",
-      "T00 ERR ... 2024-10-17 0:50:58 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2024-10-17 0:50:58 iter\tSearch Space\tNorm"
+      "T00 ERR ... 2024-10-18 5:19:13 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-10-18 5:19:13 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2024-10-18 5:19:13 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-10-18 5:19:13 DPR Correction\r\n",
+      "T00 ERR ... 2024-10-18 5:19:13 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2024-10-18 5:19:13 iter\tSearch Space\tNorm"
      ]
     },
     {
@@ -4077,7 +4075,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:59    0          200 \t 2.29e-01 \t  0.00% converged"
+      "T00 ERR ... 2024-10-18 5:19:14    0          200 \t 2.29e-01 \t  0.00% converged"
      ]
     },
     {
@@ -4085,7 +4083,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:50:59    1          310 \t 1.38e-02 \t  0.00% converged"
+      "T00 ERR ... 2024-10-18 5:19:14    1          310 \t 1.38e-02 \t  0.00% converged"
      ]
     },
     {
@@ -4093,7 +4091,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:51:0    2          420 \t 8.44e-04 \t 47.00% converged"
+      "T00 ERR ... 2024-10-18 5:19:15    2          420 \t 8.44e-04 \t 47.00% converged"
      ]
     },
     {
@@ -4101,12 +4099,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-10-17 0:51:2    3          480 \t 5.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-10-17 0:51:2 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-10-17 0:51:2-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:51:2- Davidson ran for 3.532235213secs.\r\n",
-      "T00 ERR ... 2024-10-17 0:51:2-----------------------------------\r\n",
-      "T00 ERR ... 2024-10-17 0:51:2 Solved BSE for singlets "
+      "T00 ERR ... 2024-10-18 5:19:17    3          480 \t 5.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-10-18 5:19:17 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-10-18 5:19:17-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:19:17- Davidson ran for 3.493839675secs.\r\n",
+      "T00 ERR ... 2024-10-18 5:19:17-----------------------------------\r\n",
+      "T00 ERR ... 2024-10-18 5:19:17 Solved BSE for singlets "
      ]
     },
     {
@@ -4116,14 +4114,14 @@
       "\r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +6.277221403723 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 = +6.462618815466 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 ...            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 ...   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",
@@ -4132,19 +4130,19 @@
       "T00 ERR ...            HOMO-1   -> LUMO+1    : 67.4%\r\n",
       "T00 ERR ... \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 ...            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 = +8.428089555983 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 ...            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 = +8.639968781550 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 ...   S =    7 Omega = +8.639968781551 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 ...            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",
@@ -4160,7 +4158,7 @@
       "T00 ERR ...            HOMO-3   -> LUMO+0    : 70.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   12 Omega = +9.650345598570 eV  lamdba = +128.49 nm  = +16.1784  = +0.4040  = -6.9321\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0056 dy = +0.0017 dz = -0.0195 |d|^2 = +0.0004 f = +0.0001\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0056 dy = -0.0017 dz = +0.0195 |d|^2 = +0.0004 f = +0.0001\r\n",
       "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",
@@ -4175,42 +4173,42 @@
       "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 = +10.516335512753 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 ...   S =   16 Omega = +10.516335512754 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 ...            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 ...   S =   18 Omega = +10.952134699057 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 ...            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 ...            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 = +11.394506015159 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 ...            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 ...   S =   25 Omega = +11.901558729542 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",
@@ -4225,20 +4223,27 @@
       "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 ...   S =   29 Omega = +12.369737882801 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 ... \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 ...   S =   30 Omega = +12.443950433078 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 ... \r\n",
-      "T00 ERR ...   S =   31 Omega = +12.548577041961 eV  lamdba = +98.82 nm  = +19.0420  = +0.2881  = -6.7816\r\n",
+      "T00 ERR ...   S =   31 Omega = +12.548577041961 eV  lamdba = +98.82 nm  = +19.0420  = +0.2881  = -6.7816"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\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",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.8834 dy = +0.1992 dz = -0.3724 |d|^2 = +0.9588 f = +0.3048\r\n",
+      "T00 ERR ...   S =   32 Omega = +12.976553297251 eV  lamdba = +95.56 nm  = +18.9763  = +0.5347  = -6.5344\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8834 dy = -0.1992 dz = +0.3724 |d|^2 = +0.9588 f = +0.3048\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   33 Omega = +13.206284012299 eV  lamdba = +93.89 nm  = +19.0327  = +0.9571  = -6.7836\r\n",
+      "T00 ERR ...   S =   33 Omega = +13.206284012300 eV  lamdba = +93.89 nm  = +19.0327  = +0.9571  = -6.7836\r\n",
       "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",
@@ -4249,12 +4254,12 @@
       "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 = +13.599049754540 eV  lamdba = +91.18 nm  = +19.7704  = +0.3681  = -6.5395\r\n",
+      "T00 ERR ...   S =   36 Omega = +13.599049754539 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 ...            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 = +13.693115966000 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",
@@ -4264,50 +4269,50 @@
       "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 = +13.959330130471 eV  lamdba = +88.83 nm  = +19.8859  = +0.2090  = -6.1355\r\n",
+      "T00 ERR ...   S =   41 Omega = +13.959330130470 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 = +14.137623956322 eV  lamdba = +87.71 nm  = +20.0551  = +0.5871  = -6.5045\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 ...            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 ...            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 = +14.426650670780 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 ...            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 = +14.592853690428 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 ...            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",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5647 dy = +0.0351 dz = -0.2955 |d|^2 = +0.4074 f = +0.1486\r\n",
+      "T00 ERR ...   S =   48 Omega = +14.882187874599 eV  lamdba = +83.32 nm  = +20.2671  = +0.3229  = -5.7077\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5647 dy = -0.0351 dz = +0.2955 |d|^2 = +0.4074 f = +0.1486\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+7    : 84.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   49 Omega = +14.928613007807 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",
@@ -4317,11 +4322,11 @@
       "T00 ERR ...            HOMO-7   -> LUMO+2    : 64.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   54 Omega = +15.438495104255 eV  lamdba = +80.32 nm  = +21.4750  = +0.4081  = -6.4445\r\n",
-      "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 ...            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 ...            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 ...            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",
@@ -4332,18 +4337,18 @@
       "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 = +15.928636719952 eV  lamdba = +77.85 nm  = +21.6431  = +0.6451  = -6.3596\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 ... \r\n",
-      "T00 ERR ...   S =   59 Omega = +16.161317413482 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 ...   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 = +16.165981716059 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 ...            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",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2305 dy = +0.2933 dz = +0.0407 |d|^2 = +0.1408 f = +0.0561\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.2305 dy = -0.2933 dz = -0.0407 |d|^2 = +0.1408 f = +0.0561\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   62 Omega = +16.284808123869 eV  lamdba = +76.14 nm  = +21.9693  = +0.4125  = -6.0970\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0901 dy = +0.3885 dz = +0.2262 |d|^2 = +0.2102 f = +0.0839\r\n",
@@ -4364,18 +4369,18 @@
       "T00 ERR ...   S =   66 Omega = +16.988094288097 eV  lamdba = +72.99 nm  = +22.8123  = +0.4507  = -6.2749\r\n",
       "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 ...   S =   67 Omega = +17.034095975148 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 ... \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 ...   S =   68 Omega = +17.214715383253 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 ... \r\n",
       "T00 ERR ...   S =   69 Omega = +17.292747174784 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 = +17.298616204967 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 ...            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 = +17.448991088647 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",
@@ -4388,43 +4393,43 @@
       "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 ...            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 ...            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 ...            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 = +18.144849492379 eV  lamdba = +68.34 nm  = +24.4378  = +0.5461  = -6.8390\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 ...            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 ...            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 = +18.362325034039 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 = +18.550409183280 eV  lamdba = +66.84 nm  = +24.2870  = +0.6684  = -6.4050\r\n",
+      "T00 ERR ...   S =   79 Omega = +18.550409183279 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 ...            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 = +18.951259034699 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 ...   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 ... \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 ...            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",
@@ -4435,8 +4440,8 @@
       "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",
-      "T00 ERR ...   S =   87 Omega = +19.374810351153 eV  lamdba = +64.00 nm  = +25.4658  = +1.0361  = -7.1272\r\n",
-      "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 ...   S =   87 Omega = +19.374810351152 eV  lamdba = +64.00 nm  = +25.4658  = +1.0361  = -7.1272\r\n",
+      "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 = +19.410446281934 eV  lamdba = +63.88 nm  = +25.0195  = +0.5873  = -6.1964\r\n",
@@ -4446,7 +4451,7 @@
       "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 = +19.715914892808 eV  lamdba = +62.89 nm  = +25.7890  = +0.2633  = -6.3365\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 ...            HOMO-5   -> LUMO+9    : 88.9%\r\n",
       "T00 ERR ... \r\n",
@@ -4458,7 +4463,7 @@
       "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 ...            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",
@@ -4468,29 +4473,29 @@
       "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",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   96 Omega = +20.218039740144 eV  lamdba = +61.33 nm  = +26.0618  = +0.5037  = -6.3475\r\n",
-      "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 ...            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 ...            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 = +20.588338335085 eV  lamdba = +60.23 nm  = +26.2491  = +0.6873  = -6.3481\r\n",
+      "T00 ERR ...   S =   99 Omega = +20.588338335084 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 = +20.614077112945 eV  lamdba = +60.15 nm  = +26.5955  = +0.2332  = -6.2146\r\n",
+      "T00 ERR ...   S =  100 Omega = +20.614077112944 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 ... 2024-10-17 0:51:2 BSE calculation took 7.03835271 seconds.\r\n",
-      "T00 ERR ... 2024-10-17 0:51:2 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-10-18 5:19:17 BSE calculation took 6.909383673 seconds.\r\n",
+      "T00 ERR ... 2024-10-18 5:19:17 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 ... 2024-10-17 0:51:2 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-10-17 0:51:2 Writing checkpoint to checkpoint_iter_1.hdf5"
+      "T00 ERR ... 2024-10-18 5:19:17 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-10-18 5:19:17 Writing checkpoint to checkpoint_iter_1.hdf5"
      ]
     },
     {
@@ -4526,10 +4531,10 @@
    "execution_count": 23,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:51:02.843838Z",
-     "iopub.status.busy": "2024-10-17T00:51:02.843604Z",
-     "iopub.status.idle": "2024-10-17T00:51:02.924209Z",
-     "shell.execute_reply": "2024-10-17T00:51:02.923633Z"
+     "iopub.execute_input": "2024-10-18T05:19:17.543881Z",
+     "iopub.status.busy": "2024-10-18T05:19:17.543440Z",
+     "iopub.status.idle": "2024-10-18T05:19:17.621192Z",
+     "shell.execute_reply": "2024-10-18T05:19:17.620705Z"
     }
    },
    "outputs": [],
@@ -4576,10 +4581,10 @@
    "execution_count": 24,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:51:02.927439Z",
-     "iopub.status.busy": "2024-10-17T00:51:02.927165Z",
-     "iopub.status.idle": "2024-10-17T00:51:03.259491Z",
-     "shell.execute_reply": "2024-10-17T00:51:03.258955Z"
+     "iopub.execute_input": "2024-10-18T05:19:17.623891Z",
+     "iopub.status.busy": "2024-10-18T05:19:17.623638Z",
+     "iopub.status.idle": "2024-10-18T05:19:17.947855Z",
+     "shell.execute_reply": "2024-10-18T05:19:17.947343Z"
     }
    },
    "outputs": [],
@@ -4597,10 +4602,10 @@
    "execution_count": 25,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-10-17T00:51:03.262162Z",
-     "iopub.status.busy": "2024-10-17T00:51:03.261915Z",
-     "iopub.status.idle": "2024-10-17T00:51:03.388770Z",
-     "shell.execute_reply": "2024-10-17T00:51:03.387873Z"
+     "iopub.execute_input": "2024-10-18T05:19:17.950444Z",
+     "iopub.status.busy": "2024-10-18T05:19:17.950194Z",
+     "iopub.status.idle": "2024-10-18T05:19:18.075946Z",
+     "shell.execute_reply": "2024-10-18T05:19:18.075289Z"
     }
    },
    "outputs": [
diff --git a/xtp-tutorials/geometry_optimization.html b/xtp-tutorials/geometry_optimization.html
index 9eb0fbb8..a7c3bb0e 100644
--- a/xtp-tutorials/geometry_optimization.html
+++ b/xtp-tutorials/geometry_optimization.html
@@ -201,6 +201,14 @@ 
Compute the forces
+

+

+

+
+
 ... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -225,8 +233,7 @@ 
Compute the forces
@@ -234,7 +241,8 @@ 
Compute the forces
 
-
+ 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
@@ -261,9 +269,6 @@ 
Compute the forces
@@ -284,7 +288,11 @@ 
Compute the forces
 
-
+ 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
 

@@ -295,8 +303,8 @@ 
Compute the forces
 
-array([[-3.50794949e-08, -3.51008111e-08,  3.19442265e-01],
-       [ 3.50794949e-08,  3.52216034e-08, -3.19442265e-01]])
+array([[-3.50581786e-08, -3.52073926e-08,  3.19442265e-01],
+       [ 3.50510732e-08,  3.51505491e-08, -3.19442265e-01]])

@@ -322,7 +330,7 @@

Geometry optimization
@@ -332,6 +340,8 @@

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

@@ -339,10 +349,19 @@

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
@@ -354,6 +373,17 @@

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
@@ -377,9 +407,6 @@

Geometry optimization

@@ -391,8 +418,7 @@

Geometry optimization
@@ -400,7 +426,8 @@

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
@@ -427,10 +454,7 @@ 
Geometry optimization

@@ -438,7 +462,7 @@

Geometry optimization 
-new radius 0.012247
+eigenvalues 20.00 20.00 20.00

@@ -446,7 +470,7 @@

Geometry optimization 
-eigenvalues 20.00 20.00 20.00
+Corrected Newton step: abs(D) = 0.02

@@ -454,7 +478,7 @@

Geometry optimization 
-Corrected Newton step: abs(D) = 0.02
+Abs Gbar estimate 0.04277062912073659

@@ -462,7 +486,10 @@

Geometry optimization 
-Abs Gbar estimate 0.042770629116931164
+ Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    1 05:20:59     -113.098913        0.319442

@@ -481,7 +508,7 @@

Geometry optimization
 
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    1 00:52:45     -113.098913        0.319442
+... ... Writing output to CO_summary.xml

@@ -492,7 +519,8 @@

Geometry optimization

@@ -500,8 +528,7 @@

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
@@ -538,6 +565,9 @@ 
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
@@ -550,8 +580,7 @@

Geometry optimization

@@ -559,7 +588,8 @@

Geometry optimization 
-
+ Using 2 threads
+... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -572,9 +602,6 @@

Geometry optimization

@@ -586,8 +613,7 @@

Geometry optimization
@@ -595,9 +621,7 @@

Geometry optimization 
-
-... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlenergies -113.09891342922342 -113.10120446793374
+reject step

@@ -605,7 +629,7 @@

Geometry optimization 
-reject step
+new radius 0.006124

@@ -613,7 +637,7 @@

Geometry optimization 
-new radius 0.006124
+eigenvalues 20.00 20.00 20.00

@@ -621,7 +645,7 @@

Geometry optimization 
-eigenvalues 20.00 20.00 20.00
+Corrected Newton step: abs(D) = 0.02

@@ -629,7 +653,7 @@

Geometry optimization 
-Corrected Newton step: abs(D) = 0.02
+Abs Gbar estimate 0.10842867544129861

@@ -637,7 +661,8 @@

Geometry optimization 
-Abs Gbar estimate 0.10842867543165138
+ Using 2 threads
+... ... Reading structure from CO.xyz

@@ -645,10 +670,9 @@

Geometry optimization 
- Using 2 threads
-... ... Reading structure from CO.xyz
+
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    2 00:53:35     -113.100204        0.248356
+... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    2 05:21:49     -113.100204        0.248356

@@ -658,9 +682,6 @@

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

@@ -681,7 +702,8 @@

Geometry optimization

@@ -689,8 +711,7 @@

Geometry optimization 
- Using 2 threads
-... ... Reading structure from CO.xyz
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -705,6 +726,8 @@

Geometry optimization

@@ -712,7 +735,8 @@

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
@@ -738,17 +762,6 @@ 
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
@@ -763,6 +776,8 @@

Geometry optimization

@@ -770,9 +785,10 @@

Geometry optimization 
-
+ Using 2 threads
+... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlenergies -113.10020359454825 -113.10120446793374
+... ... Writing output to CO_summary.xmlenergies -113.10020359454819 -113.10120446793367

@@ -812,7 +828,7 @@

Geometry optimization 
-Abs Gbar estimate 0.1525076980468564
+Abs Gbar estimate 0.15250769806042547

@@ -822,8 +838,16 @@

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

+ +
+
+
+
+
+
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    3 00:54:26     -113.100741        0.282670
+... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    3 05:22:40     -113.100741        0.282670
@@ -844,6 +868,14 @@

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

+ +
+
+
+
+
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -855,9 +887,6 @@

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

@@ -902,6 +931,8 @@

Geometry optimization

@@ -909,10 +940,13 @@

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

@@ -920,9 +954,7 @@

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
@@ -947,7 +979,7 @@ 
Geometry optimization

@@ -987,7 +1019,7 @@

Geometry optimization 
-Abs Gbar estimate 0.17735970976256304
+Abs Gbar estimate 0.17735970977834323

@@ -997,6 +1029,8 @@

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

@@ -1004,9 +1038,7 @@

Geometry optimization 
-
-... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    4 00:55:17     -113.100982        0.300957
+GoodOldQuasiNewton:    4 05:23:31     -113.100982        0.300957

@@ -1025,15 +1057,7 @@

Geometry optimization
 
 ... ... 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
@@ -1054,17 +1078,6 @@

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
@@ -1124,6 +1137,9 @@

Geometry optimization

@@ -1135,9 +1151,6 @@

Geometry optimization @@ -1146,7 +1159,10 @@

Geometry optimization 
-energies -113.1009823679656 -113.10120446793374
+ Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xmlenergies -113.10098236796566 -113.10120446793367
@@ -1186,7 +1202,7 @@

Geometry optimization 
-Abs Gbar estimate 0.19048884053717732
+Abs Gbar estimate 0.19048884055412568

@@ -1197,15 +1213,7 @@

Geometry optimization

- -
-
-
-
-
-GoodOldQuasiNewton:    5 00:56:07     -113.101096        0.310036
+... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    5 05:24:20     -113.101096        0.310036
@@ -1216,7 +1224,8 @@

Geometry optimization

@@ -1224,11 +1233,7 @@

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
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -1274,6 +1279,9 @@

Geometry optimization

@@ -1285,9 +1293,6 @@

Geometry optimization @@ -1321,7 +1326,10 @@

Geometry optimization 
-energies -113.10109580257983 -113.10120446793374
+ Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xmlenergies -113.10109580257983 -113.10120446793367
@@ -1361,7 +1369,7 @@

Geometry optimization 
-Abs Gbar estimate 0.1972291872104301
+Abs Gbar estimate 0.19722918722797816

@@ -1371,16 +1379,8 @@

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

- -
-
-
-
-
-
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    6 00:56:57     -113.101151        0.314725
+... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    6 05:25:11     -113.101151        0.314725
@@ -1390,14 +1390,6 @@

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
@@ -1412,8 +1404,6 @@ 
Geometry optimization
@@ -1421,8 +1411,7 @@

Geometry optimization 
- Using 2 threads
-... ... Reading structure from CO.xyz
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -1457,15 +1446,7 @@

Geometry optimization

- -
-
-
-
-
- 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
@@ -1493,6 +1474,9 @@ 
Geometry optimization
@@ -1504,7 +1488,7 @@

Geometry optimization
@@ -1520,7 +1504,7 @@

Geometry optimization 
-Energy prediction factor 1.313424279613787
+Energy prediction factor 1.3134242795859006

@@ -1528,7 +1512,7 @@

Geometry optimization 
-Force prediction factor -1.4526658951447973
+Force prediction factor -1.4526658399755297

@@ -1568,7 +1552,7 @@

Geometry optimization 
-Abs Gbar estimate 0.20025737483947778
+Abs Gbar estimate 0.20025737477178499

@@ -1579,7 +1563,7 @@

Geometry optimization

@@ -1589,8 +1573,6 @@

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

@@ -1598,7 +1580,9 @@

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
@@ -1625,8 +1609,6 @@ 
Geometry optimization

@@ -1634,7 +1616,9 @@

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
@@ -1648,6 +1632,9 @@ 
Geometry optimization

@@ -1684,18 +1671,7 @@

Geometry optimization - -
-
-
-
-
-
-... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlenergies -113.10113085427908 -113.1011507349911
+... ... Writing output to CO_summary.xmlenergies -113.10113085427906 -113.10115073499102
@@ -1711,7 +1687,7 @@

Geometry optimization 
-Energy prediction factor 1.3181079900414507
+Energy prediction factor 1.3181079892303567

@@ -1719,7 +1695,7 @@

Geometry optimization 
-Force prediction factor 0.12542054412154008
+Force prediction factor 0.12542046716013788

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

Geometry optimization 
-Abs Gbar estimate 0.1992781125280359
+Abs Gbar estimate 0.19927811261398273

@@ -1778,7 +1754,7 @@

Geometry optimization
 
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    8 00:58:39     -113.101117        0.316316
+... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    8 05:26:51     -113.101117        0.316316

@@ -1788,14 +1764,9 @@

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
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -1818,6 +1789,9 @@

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

@@ -1837,6 +1811,9 @@

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

@@ -1871,6 +1848,9 @@

Geometry optimization @@ -1882,7 +1862,7 @@

Geometry optimization
@@ -1890,13 +1870,7 @@

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
-... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xml
+energy change; actual: 0.000014 estimated: -0.000045

@@ -1904,11 +1878,7 @@

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
+Energy prediction factor 1.321136048783353

@@ -1916,9 +1886,7 @@

Geometry optimization 
-
-... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlenergies -113.10111650360942 -113.10113085427908
+Force prediction factor 0.09443795348251807

@@ -1926,7 +1894,7 @@

Geometry optimization 
-energy change; actual: 0.000014 estimated: -0.000045
+Scale factors 0.364431 0.510204

@@ -1934,7 +1902,7 @@

Geometry optimization 
-Energy prediction factor 1.321136050733104
+new radius 0.000100

@@ -1942,7 +1910,7 @@

Geometry optimization 
-Force prediction factor 0.09443789414209618
+eigenvalues 10.30 20.00 20.00

@@ -1950,7 +1918,7 @@

Geometry optimization 
-Scale factors 0.364431 0.510204
+Corrected Newton step: abs(D) = 0.04

@@ -1958,7 +1926,7 @@

Geometry optimization 
-new radius 0.000100
+Abs Gbar estimate 0.19827331974318974

@@ -1966,7 +1934,10 @@

Geometry optimization 
-eigenvalues 10.30 20.00 20.00
+ Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    9 05:27:41     -113.101102        0.315588

@@ -1974,7 +1945,8 @@

Geometry optimization 
-Corrected Newton step: abs(D) = 0.04
+ Using 2 threads
+... ... Reading structure from CO.xyz

@@ -1982,7 +1954,9 @@

Geometry optimization 
-Abs Gbar estimate 0.19827331971195716
+
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml

@@ -1992,8 +1966,6 @@

Geometry optimization
  Using 2 threads
 ... ... Reading structure from CO.xyz
-... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    9 00:59:29     -113.101102        0.315588

@@ -2001,13 +1973,10 @@

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

@@ -2015,8 +1984,7 @@

Geometry optimization 
- Using 2 threads
-... ... Reading structure from CO.xyz
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -2083,6 +2051,9 @@

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

@@ -2094,17 +2065,6 @@

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
@@ -2117,7 +2077,7 @@

Geometry optimization

@@ -2133,7 +2093,7 @@

Geometry optimization 
-Energy prediction factor 1.323742220353283
+Energy prediction factor 1.3237422212586092

@@ -2141,7 +2101,7 @@

Geometry optimization 
-Force prediction factor -0.31213800226644467
+Force prediction factor -0.3121380360005436

@@ -2181,7 +2141,7 @@

Geometry optimization 
-Abs Gbar estimate 0.19779292886331973
+Abs Gbar estimate 0.19779292893045344

@@ -2191,16 +2151,8 @@

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

- -
-
-
-
-
-
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:   10 01:00:19     -113.101088        0.315033
+... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:   10 05:28:31     -113.101088        0.315033
@@ -2210,6 +2162,8 @@

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

@@ -2217,7 +2171,8 @@

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
@@ -2229,9 +2184,6 @@ 
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
@@ -2244,9 +2196,6 @@

Geometry optimization

@@ -2269,6 +2218,9 @@

Geometry optimization diff --git a/xtp-tutorials/geometry_optimization.ipynb b/xtp-tutorials/geometry_optimization.ipynb index ed10d784..89700247 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": "2024-10-17T00:51:05.754012Z", - "iopub.status.busy": "2024-10-17T00:51:05.753829Z", - "iopub.status.idle": "2024-10-17T00:51:06.294633Z", - "shell.execute_reply": "2024-10-17T00:51:06.294029Z" + "iopub.execute_input": "2024-10-18T05:19:20.423464Z", + "iopub.status.busy": "2024-10-18T05:19:20.423050Z", + "iopub.status.idle": "2024-10-18T05:19:20.954378Z", + "shell.execute_reply": "2024-10-18T05:19:20.953895Z" } }, "outputs": [], @@ -44,10 +44,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:51:06.298026Z", - "iopub.status.busy": "2024-10-17T00:51:06.297497Z", - "iopub.status.idle": "2024-10-17T00:51:06.314158Z", - "shell.execute_reply": "2024-10-17T00:51:06.313643Z" + "iopub.execute_input": "2024-10-18T05:19:20.957184Z", + "iopub.status.busy": "2024-10-18T05:19:20.956915Z", + "iopub.status.idle": "2024-10-18T05:19:20.968510Z", + "shell.execute_reply": "2024-10-18T05:19:20.968102Z" } }, "outputs": [], @@ -75,10 +75,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:51:06.316750Z", - "iopub.status.busy": "2024-10-17T00:51:06.316388Z", - "iopub.status.idle": "2024-10-17T00:51:06.322125Z", - "shell.execute_reply": "2024-10-17T00:51:06.321705Z" + "iopub.execute_input": "2024-10-18T05:19:20.970950Z", + "iopub.status.busy": "2024-10-18T05:19:20.970765Z", + "iopub.status.idle": "2024-10-18T05:19:20.976624Z", + "shell.execute_reply": "2024-10-18T05:19:20.976111Z" } }, "outputs": [], @@ -115,10 +115,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:51:06.324473Z", - "iopub.status.busy": "2024-10-17T00:51:06.324288Z", - "iopub.status.idle": "2024-10-17T00:51:52.074267Z", - "shell.execute_reply": "2024-10-17T00:51:52.073723Z" + "iopub.execute_input": "2024-10-18T05:19:20.979184Z", + "iopub.status.busy": "2024-10-18T05:19:20.978834Z", + "iopub.status.idle": "2024-10-18T05:20:06.609548Z", + "shell.execute_reply": "2024-10-18T05:20:06.609016Z" } }, "outputs": [ @@ -139,7 +139,14 @@ " 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 Using 2 threads" + ] + }, + { + "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" @@ -162,15 +169,15 @@ " 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" @@ -195,9 +202,6 @@ " 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" ] }, @@ -208,15 +212,18 @@ " 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", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -224,8 +231,8 @@ { "data": { "text/plain": [ - "array([[-3.50794949e-08, -3.51008111e-08, 3.19442265e-01],\n", - " [ 3.50794949e-08, 3.52216034e-08, -3.19442265e-01]])" + "array([[-3.50581786e-08, -3.52073926e-08, 3.19442265e-01],\n", + " [ 3.50510732e-08, 3.51505491e-08, -3.19442265e-01]])" ] }, "execution_count": 4, @@ -251,10 +258,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T00:51:52.077259Z", - "iopub.status.busy": "2024-10-17T00:51:52.076898Z", - "iopub.status.idle": "2024-10-17T01:01:06.171177Z", - "shell.execute_reply": "2024-10-17T01:01:06.170482Z" + "iopub.execute_input": "2024-10-18T05:20:06.612013Z", + "iopub.status.busy": "2024-10-18T05:20:06.611827Z", + "iopub.status.idle": "2024-10-18T05:29:17.046187Z", + "shell.execute_reply": "2024-10-18T05:29:17.045576Z" } }, "outputs": [ @@ -266,7 +273,7 @@ "... ... 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 00:51:56 -113.101204 0.319442\n" + "GoodOldQuasiNewton: 0 05:20:10 -113.101204 0.319442\n" ] }, { @@ -274,17 +281,27 @@ "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" ] }, { "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", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -296,6 +313,16 @@ " 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" ] }, @@ -316,9 +343,6 @@ " 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" ] }, @@ -329,15 +353,15 @@ " 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" @@ -362,38 +386,38 @@ " 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" + "... ... Writing output to CO_summary.xmlnew radius 0.012247 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "new radius 0.012247 \n" + "eigenvalues 20.00 20.00 20.00 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "eigenvalues 20.00 20.00 20.00 \n" + "Corrected Newton step: abs(D) = 0.02 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Corrected Newton step: abs(D) = 0.02 \n" + "Abs Gbar estimate 0.04277062912073659\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.042770629116931164\n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 1 05:20:59 -113.098913 0.319442\n" ] }, { @@ -410,7 +434,7 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 1 00:52:45 -113.098913 0.319442\n" + "... ... Writing output to CO_summary.xml" ] }, { @@ -420,15 +444,15 @@ " 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", @@ -463,6 +487,9 @@ "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" ] }, @@ -473,15 +500,15 @@ " 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" ] @@ -493,9 +520,6 @@ " 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" ] }, @@ -506,62 +530,59 @@ " 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.xmlenergies -113.09891342922339 -113.10120446793367\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.09891342922342 -113.10120446793374\n" + "reject step\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "reject step\n" + "new radius 0.006124 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "new radius 0.006124 \n" + "eigenvalues 20.00 20.00 20.00 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "eigenvalues 20.00 20.00 20.00 \n" + "Corrected Newton step: abs(D) = 0.02 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Corrected Newton step: abs(D) = 0.02 \n" + "Abs Gbar estimate 0.10842867544129861\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.10842867543165138\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.xmlGoodOldQuasiNewton: 2 00:53:35 -113.100204 0.248356\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 2 05:21:49 -113.100204 0.248356\n" ] }, { @@ -569,9 +590,6 @@ "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" ] }, @@ -591,15 +609,15 @@ " 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" ] @@ -612,14 +630,17 @@ "... ... 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" + "... ... 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", "... ... Reading structure from CO.xyz\n", @@ -644,16 +665,6 @@ " 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" ] }, @@ -665,16 +676,19 @@ "... ... 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" + "... ... 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.xmlenergies -113.10020359454825 -113.10120446793374\n" + "... ... Writing output to CO_summary.xmlenergies -113.10020359454819 -113.10120446793367\n" ] }, { @@ -709,7 +723,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.1525076980468564\n" + "Abs Gbar estimate 0.15250769806042547\n" ] }, { @@ -717,9 +731,16 @@ "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.xmlGoodOldQuasiNewton: 3 00:54:26 -113.100741 0.282670\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 3 05:22:40 -113.100741 0.282670\n" ] }, { @@ -737,7 +758,14 @@ "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" ] @@ -747,9 +775,6 @@ "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" ] }, @@ -790,26 +815,29 @@ "... ... 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" + "... ... 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", - "... ... 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", - "... ... 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" @@ -832,7 +860,7 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.10074132944395 -113.10120446793374\n" + "... ... Writing output to CO_summary.xmlenergies -113.10074132944392 -113.10120446793367\n" ] }, { @@ -867,7 +895,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.17735970976256304\n" + "Abs Gbar estimate 0.17735970977834323\n" ] }, { @@ -875,16 +903,16 @@ "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", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 4 00:55:17 -113.100982 0.300957\n" + "GoodOldQuasiNewton: 4 05:23:31 -113.100982 0.300957\n" ] }, { @@ -901,14 +929,7 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - " Using 2 threads\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" ] }, @@ -926,16 +947,6 @@ "output_type": "stream", "text": [ " 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 Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" @@ -991,6 +1002,9 @@ " 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" ] }, @@ -1001,9 +1015,6 @@ " 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" ] }, @@ -1011,7 +1022,10 @@ "name": "stdout", "output_type": "stream", "text": [ - "energies -113.1009823679656 -113.10120446793374\n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlenergies -113.10098236796566 -113.10120446793367\n" ] }, { @@ -1046,7 +1060,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.19048884053717732\n" + "Abs Gbar estimate 0.19048884055412568\n" ] }, { @@ -1056,14 +1070,7 @@ " 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": [ - "GoodOldQuasiNewton: 5 00:56:07 -113.101096 0.310036\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 5 05:24:20 -113.101096 0.310036\n" ] }, { @@ -1073,18 +1080,15 @@ " 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", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1126,6 +1130,9 @@ " 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" ] }, @@ -1136,9 +1143,6 @@ " 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" ] }, @@ -1169,7 +1173,10 @@ "name": "stdout", "output_type": "stream", "text": [ - "energies -113.10109580257983 -113.10120446793374\n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlenergies -113.10109580257983 -113.10120446793367\n" ] }, { @@ -1204,7 +1211,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.1972291872104301\n" + "Abs Gbar estimate 0.19722918722797816\n" ] }, { @@ -1212,16 +1219,9 @@ "output_type": "stream", "text": [ " 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.xmlGoodOldQuasiNewton: 6 00:56:57 -113.101151 0.314725\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 6 05:25:11 -113.101151 0.314725\n" ] }, { @@ -1229,14 +1229,7 @@ "output_type": "stream", "text": [ " 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 Using 2 threads\n", "... ... Reading structure from CO.xyz" @@ -1249,17 +1242,14 @@ "\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" ] @@ -1291,14 +1281,7 @@ " 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": [ - " Using 2 threads\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" @@ -1324,6 +1307,9 @@ " 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" ] }, @@ -1334,7 +1320,7 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.1011507349911 -113.10120446793374\n" + "... ... Writing output to CO_summary.xmlenergies -113.10115073499102 -113.10120446793367\n" ] }, { @@ -1348,14 +1334,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "Energy prediction factor 1.313424279613787\n" + "Energy prediction factor 1.3134242795859006\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Force prediction factor -1.4526658951447973\n" + "Force prediction factor -1.4526658399755297\n" ] }, { @@ -1390,7 +1376,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.20025737483947778\n" + "Abs Gbar estimate 0.20025737477178499\n" ] }, { @@ -1400,7 +1386,7 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 7 00:57:48 -113.101131 0.317235\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 7 05:26:01 -113.101131 0.317235\n" ] }, { @@ -1408,16 +1394,16 @@ "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" + "... ... 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" @@ -1441,16 +1427,16 @@ "... ... 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" @@ -1463,6 +1449,9 @@ " 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" ] }, @@ -1496,17 +1485,7 @@ " 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.xmlenergies -113.10113085427908 -113.1011507349911\n" + "... ... Writing output to CO_summary.xmlenergies -113.10113085427906 -113.10115073499102\n" ] }, { @@ -1520,14 +1499,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "Energy prediction factor 1.3181079900414507\n" + "Energy prediction factor 1.3181079892303567\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Force prediction factor 0.12542054412154008\n" + "Force prediction factor 0.12542046716013788\n" ] }, { @@ -1562,7 +1541,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.1992781125280359\n" + "Abs Gbar estimate 0.19927811261398273\n" ] }, { @@ -1579,7 +1558,7 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 8 00:58:39 -113.101117 0.316316\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 8 05:26:51 -113.101117 0.316316\n" ] }, { @@ -1587,14 +1566,10 @@ "output_type": "stream", "text": [ " 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 Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1614,6 +1589,9 @@ "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" ] }, @@ -1633,6 +1611,9 @@ "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" ] }, @@ -1663,6 +1644,9 @@ " 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" ] }, @@ -1673,96 +1657,90 @@ " 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.xmlenergies -113.10111650360949 -113.10113085427906\n" ] }, { "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 Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "energy change; actual: 0.000014 estimated: -0.000045 \n" ] }, { "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 Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "Energy prediction factor 1.321136048783353\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.10111650360942 -113.10113085427908\n" + "Force prediction factor 0.09443795348251807\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "energy change; actual: 0.000014 estimated: -0.000045 \n" + "Scale factors 0.364431 0.510204 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Energy prediction factor 1.321136050733104\n" + "new radius 0.000100 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Force prediction factor 0.09443789414209618\n" + "eigenvalues 10.30 20.00 20.00 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Scale factors 0.364431 0.510204 \n" + "Corrected Newton step: abs(D) = 0.04 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "new radius 0.000100 \n" + "Abs Gbar estimate 0.19827331974318974\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "eigenvalues 10.30 20.00 20.00 \n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 9 05:27:41 -113.101102 0.315588\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Corrected Newton step: abs(D) = 0.04 \n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.19827331971195716\n" + "\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" ] }, { @@ -1770,30 +1748,24 @@ "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: 9 00:59:29 -113.101102 0.315588\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", - "... ... 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" ] @@ -1855,6 +1827,9 @@ "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" ] }, @@ -1865,16 +1840,6 @@ " 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" ] }, @@ -1885,7 +1850,7 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.10110207138422 -113.10111650360942\n" + "... ... Writing output to CO_summary.xmlenergies -113.10110207138425 -113.10111650360949\n" ] }, { @@ -1899,14 +1864,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "Energy prediction factor 1.323742220353283\n" + "Energy prediction factor 1.3237422212586092\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Force prediction factor -0.31213800226644467\n" + "Force prediction factor -0.3121380360005436\n" ] }, { @@ -1941,7 +1906,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.19779292886331973\n" + "Abs Gbar estimate 0.19779292893045344\n" ] }, { @@ -1949,16 +1914,9 @@ "output_type": "stream", "text": [ " 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.xmlGoodOldQuasiNewton: 10 01:00:19 -113.101088 0.315033\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 10 05:28:31 -113.101088 0.315033\n" ] }, { @@ -1966,14 +1924,17 @@ "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", "... ... Reading structure from CO.xyz" @@ -1985,9 +1946,6 @@ "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" ] }, @@ -1998,9 +1956,6 @@ " 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" ] }, @@ -2021,6 +1976,9 @@ " 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" ] }, diff --git a/xtp-tutorials/single_point.html b/xtp-tutorials/single_point.html index dcd620a6..b44845a8 100644 --- a/xtp-tutorials/single_point.html +++ b/xtp-tutorials/single_point.html @@ -213,7 +213,7 @@

Run the calcuation 
--113.00304600751421
+-113.0030460075142

diff --git a/xtp-tutorials/single_point.ipynb b/xtp-tutorials/single_point.ipynb index 31e087af..c40aa687 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": "2024-10-17T01:01:08.664545Z", - "iopub.status.busy": "2024-10-17T01:01:08.664355Z", - "iopub.status.idle": "2024-10-17T01:01:09.067376Z", - "shell.execute_reply": "2024-10-17T01:01:09.066795Z" + "iopub.execute_input": "2024-10-18T05:29:19.354097Z", + "iopub.status.busy": "2024-10-18T05:29:19.353680Z", + "iopub.status.idle": "2024-10-18T05:29:19.746108Z", + "shell.execute_reply": "2024-10-18T05:29:19.745584Z" } }, "outputs": [], @@ -42,10 +42,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T01:01:09.070535Z", - "iopub.status.busy": "2024-10-17T01:01:09.069978Z", - "iopub.status.idle": "2024-10-17T01:01:09.073770Z", - "shell.execute_reply": "2024-10-17T01:01:09.073222Z" + "iopub.execute_input": "2024-10-18T05:29:19.748931Z", + "iopub.status.busy": "2024-10-18T05:29:19.748580Z", + "iopub.status.idle": "2024-10-18T05:29:19.752103Z", + "shell.execute_reply": "2024-10-18T05:29:19.751446Z" } }, "outputs": [], @@ -69,10 +69,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T01:01:09.076198Z", - "iopub.status.busy": "2024-10-17T01:01:09.076014Z", - "iopub.status.idle": "2024-10-17T01:01:09.081504Z", - "shell.execute_reply": "2024-10-17T01:01:09.081095Z" + "iopub.execute_input": "2024-10-18T05:29:19.754743Z", + "iopub.status.busy": "2024-10-18T05:29:19.754298Z", + "iopub.status.idle": "2024-10-18T05:29:19.759526Z", + "shell.execute_reply": "2024-10-18T05:29:19.759010Z" } }, "outputs": [], @@ -94,10 +94,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T01:01:09.083744Z", - "iopub.status.busy": "2024-10-17T01:01:09.083553Z", - "iopub.status.idle": "2024-10-17T01:01:09.086199Z", - "shell.execute_reply": "2024-10-17T01:01:09.085558Z" + "iopub.execute_input": "2024-10-18T05:29:19.761918Z", + "iopub.status.busy": "2024-10-18T05:29:19.761727Z", + "iopub.status.idle": "2024-10-18T05:29:19.764417Z", + "shell.execute_reply": "2024-10-18T05:29:19.763845Z" } }, "outputs": [], @@ -118,10 +118,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T01:01:09.088652Z", - "iopub.status.busy": "2024-10-17T01:01:09.088300Z", - "iopub.status.idle": "2024-10-17T01:01:09.090968Z", - "shell.execute_reply": "2024-10-17T01:01:09.090402Z" + "iopub.execute_input": "2024-10-18T05:29:19.766688Z", + "iopub.status.busy": "2024-10-18T05:29:19.766484Z", + "iopub.status.idle": "2024-10-18T05:29:19.769219Z", + "shell.execute_reply": "2024-10-18T05:29:19.768604Z" } }, "outputs": [], @@ -143,10 +143,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T01:01:09.093301Z", - "iopub.status.busy": "2024-10-17T01:01:09.092963Z", - "iopub.status.idle": "2024-10-17T01:01:09.095566Z", - "shell.execute_reply": "2024-10-17T01:01:09.095047Z" + "iopub.execute_input": "2024-10-18T05:29:19.771878Z", + "iopub.status.busy": "2024-10-18T05:29:19.771688Z", + "iopub.status.idle": "2024-10-18T05:29:19.774385Z", + "shell.execute_reply": "2024-10-18T05:29:19.773828Z" } }, "outputs": [], @@ -166,10 +166,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T01:01:09.097847Z", - "iopub.status.busy": "2024-10-17T01:01:09.097532Z", - "iopub.status.idle": "2024-10-17T01:01:13.177178Z", - "shell.execute_reply": "2024-10-17T01:01:13.176590Z" + "iopub.execute_input": "2024-10-18T05:29:19.776847Z", + "iopub.status.busy": "2024-10-18T05:29:19.776539Z", + "iopub.status.idle": "2024-10-18T05:29:23.828560Z", + "shell.execute_reply": "2024-10-18T05:29:23.827983Z" } }, "outputs": [ @@ -186,7 +186,7 @@ { "data": { "text/plain": [ - "-113.00304600751421" + "-113.0030460075142" ] }, "execution_count": 7, @@ -212,10 +212,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2024-10-17T01:01:13.210139Z", - "iopub.status.busy": "2024-10-17T01:01:13.209660Z", - "iopub.status.idle": "2024-10-17T01:01:13.400479Z", - "shell.execute_reply": "2024-10-17T01:01:13.399812Z" + "iopub.execute_input": "2024-10-18T05:29:23.860797Z", + "iopub.status.busy": "2024-10-18T05:29:23.860350Z", + "iopub.status.idle": "2024-10-18T05:29:24.049124Z", + "shell.execute_reply": "2024-10-18T05:29:24.048509Z" } }, "outputs": [