{ "cells": [ { "cell_type": "markdown", "metadata": {}, "source": [ "# QMMM workflow using LAMMPS and VOTCA-XTP" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## What is this tutorial about\n", "In this tutorial, we will learn how to set and perform excited state calculation using the Votca XTP library. We will use thiophene as our QM region." ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Requirements\n", "* You will need to install **VOTCA** using the instructions described [here](https://github.com/votca/votca/blob/master/share/sphinx/INSTALL.rst)\n", "* Once the installation is completed you need to activate the VOTCA enviroment by running the `VOTCARC.bash` script that has been installed at the bin subfolder for the path that you have provided for the installation step above" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Interacting with the XTP command line interface\n", "The XTP package offers the following command line interface that the user can interact with:\n", "* [xtp_map](https://www.votca.org/xtp/xtp_map.html)\n", "* [xtp_parallel](https://www.votca.org/xtp/xtp_parallel.html)\n", "* [xtp_run](https://www.votca.org/xtp/xtp_run.html)\n", "* [xtp_tools](https://www.votca.org/xtp/xtp_tools.html)\n", "\n", "Run the following command to view the help message of `xtp_tools`:" ] }, { "cell_type": "code", "execution_count": 1, "metadata": { "execution": { "iopub.execute_input": "2026-04-06T17:04:27.182463Z", "iopub.status.busy": "2026-04-06T17:04:27.182088Z", "iopub.status.idle": "2026-04-06T17:04:27.333278Z", "shell.execute_reply": "2026-04-06T17:04:27.332662Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "==================================================\r\n", "======== VOTCA (http://www.votca.org) ========\r\n", "==================================================\r\n", "\r\n", "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 2026-dev gitid: 8a1455c (compiled Apr 6 2026, 17:01:06)\r\n", "\r\n", "Runs excitation/charge transport tools\r\n", "\r\n", "\r\n", "\r\n", "Allowed options:\r\n", " -h [ --help ] display this help and exit\r\n", " --verbose be loud and noisy\r\n", " --verbose1 be very loud and noisy\r\n", " -v [ --verbose2 ] be extremly loud and noisy\r\n", " -o [ --options ] arg Tool user options.\r\n", " -t [ --nthreads ] arg (=1) number of threads to create\r\n", " -e [ --execute ] arg Name of Tool to run\r\n", " -l [ --list ] Lists all available Tools\r\n", " -d [ --description ] arg Short description of a Tools\r\n", " -c [ --cmdoptions ] arg Modify options via command line by e.g. '-c \r\n", " xmltag.subtag=value'. Use whitespace to separate \r\n", " multiple options\r\n", " -p [ --printoptions ] arg Prints xml options of a Tool\r\n", "\r\n" ] } ], "source": [ "!xtp_tools -h" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### Note\n", "> * In Jupyter the `!` symbol means: *run the following command as a standard unix command*\n", "> * In Jupyter the command `%env` set an environmental variable" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Setting the environment\n" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Remove previous hdf5 file" ] }, { "cell_type": "code", "execution_count": 2, "metadata": { "execution": { "iopub.execute_input": "2026-04-06T17:04:27.336258Z", "iopub.status.busy": "2026-04-06T17:04:27.336070Z", "iopub.status.idle": "2026-04-06T17:04:27.446558Z", "shell.execute_reply": "2026-04-06T17:04:27.445846Z" } }, "outputs": [], "source": [ "!rm -f state.hdf5" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Generate the topology from the Gromacs file\n", "We will first generate the mapping from MD coordinates to segments, creating an [hdf5 file](https://www.hdfgroup.org/solutions/hdf5/) to store the results. You can explore the generated `state.hdf5` file with e.g. hdf5itebrowser. In Python, you can use the [h5py library](https://www.h5py.org/). The command to generate the mapping is the following," ] }, { "cell_type": "code", "execution_count": 3, "metadata": { "execution": { "iopub.execute_input": "2026-04-06T17:04:27.449681Z", "iopub.status.busy": "2026-04-06T17:04:27.449471Z", "iopub.status.idle": "2026-04-06T17:04:29.448494Z", "shell.execute_reply": "2026-04-06T17:04:29.447707Z" } }, "outputs": [], "source": [ "!xtp_map -v -t MD_FILES/newfile.data -c MD_FILES/traj.dump -s system.xml -f state.hdf5 -i 99 > mapping.out" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Check the mapping\n", "\n", "Let us first output `.pdb` files for the segments, qmmolecules and classical segments in order to check the mapping. So we have to pass the calculator the filename. Votca has two ways to specify options for calculators. Using a file with the `-o` option or for quick things using the `-c` option on the command line, we will use both." ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "In the [mapchecker section of the manual](https://www.votca.org/xtp/mapchecker.html) you can find a table with the `mapchecker` input variables and their corresponding defaults. Finally, the following command run the check" ] }, { "cell_type": "code", "execution_count": 4, "metadata": { "execution": { "iopub.execute_input": "2026-04-06T17:04:29.451430Z", "iopub.status.busy": "2026-04-06T17:04:29.451210Z", "iopub.status.idle": "2026-04-06T17:04:30.241251Z", "shell.execute_reply": "2026-04-06T17:04:30.240486Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "==================================================\r\n", "======== VOTCA (http://www.votca.org) ========\r\n", "==================================================\r\n", "\r\n", "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 2026-dev gitid: 8a1455c (compiled Apr 6 2026, 17:01:06)\r\n", "\r\n", "Initializing calculator\r\n", "... mapchecker\r\n", "1 frames in statefile, Ids are: 10000 \r\n", "Starting at frame 10000\r\n", "Evaluating frame 10000\r\n", "Import MD Topology (i.e. frame 10000) from state.hdf5\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ ".... \r\n", "... mapchecker\r\n", " Using 1 threads\r\n", "Writing segments to md_segments_step_10000.pdb\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "Writing qmmolecules to qm_segments_n_step_10000.pdb\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "Writing polarsegments to mp_segments_e_step_10000.pdb\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "Writing polarsegments to mp_segments_h_step_10000.pdb\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "Changes have not been written to state file.\r\n" ] } ], "source": [ "!xtp_run -e mapchecker -c map_file=system.xml -f state.hdf5" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Neighborlist Calculation\n", "The following step is to determine the neighbouring pairs for exciton transport." ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "We will use a cutoff of 1.5 nm. If you want to have a look at an option just the `-d` option with the calculator name" ] }, { "cell_type": "code", "execution_count": 5, "metadata": { "execution": { "iopub.execute_input": "2026-04-06T17:04:30.244155Z", "iopub.status.busy": "2026-04-06T17:04:30.243970Z", "iopub.status.idle": "2026-04-06T17:04:30.391332Z", "shell.execute_reply": "2026-04-06T17:04:30.390721Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ " \u001b[0;35mneighborlist: \u001b[0;31mDetermines neighbouring pairs for exciton transport\u001b[0;39m\r\n", " OPTION \u001b[0;34mDEFAULT\u001b[0;32m UNIT \u001b[0;39mDESCRIPTION\r\n", " segmentpairs\u001b[0;34m(OPTIONAL)\u001b[0;32m \u001b[0;39mlist of pairs of molecules for which to create pairs\r\n", " pair \u001b[0;34m\u001b[0;32m \u001b[0;39mDefinition of one pair\r\n", " type \u001b[0;34m(REQUIRED)\u001b[0;32m \u001b[0;39mnames of two segmenttypes to create a pair\r\n", " cutoff \u001b[0;34m(REQUIRED)\u001b[0;32m [nm] \u001b[0;39mcutoff value if the segmentname method is used\r\n", " constant \u001b[0;34m(1.5)\u001b[0;32m [nm] \u001b[0;39mcontant cutoff for all segmenttypes\r\n", " exciton_cutoff\u001b[0;34m(OPTIONAL)\u001b[0;32m \u001b[0;39mcutoff for classical exciton transition charge treatment\r\n", "Done - stopping here\r\n" ] } ], "source": [ "!xtp_run -d neighborlist" ] }, { "cell_type": "code", "execution_count": 6, "metadata": { "execution": { "iopub.execute_input": "2026-04-06T17:04:30.394083Z", "iopub.status.busy": "2026-04-06T17:04:30.393867Z", "iopub.status.idle": "2026-04-06T17:04:31.493659Z", "shell.execute_reply": "2026-04-06T17:04:31.493096Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "==================================================\r\n", "======== VOTCA (http://www.votca.org) ========\r\n", "==================================================\r\n", "\r\n", "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 2026-dev gitid: 8a1455c (compiled Apr 6 2026, 17:01:06)\r\n", "\r\n", "Initializing calculator\r\n", "... neighborlist\r\n", "1 frames in statefile, Ids are: 10000 \r\n", "Starting at frame 10000\r\n", "Evaluating frame 10000\r\n", "Import MD Topology (i.e. frame 10000) from state.hdf5\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ ".... \r\n", "... neighborlist\r\n", " Using 1 threads\r\n", "Evaluating 1000 segments for neighborlist. \r\n", "\r", " ... ... Evaluating \r\n", "0% 10 20 30 40 50 60 70 80 90 100%\r\n", "|----|----|----|----|----|----|----|----|----|----|\r\n", "**" ] }, { "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": [ "*******" ] }, { "name": "stdout", "output_type": "stream", "text": [ "**********" ] }, { "name": "stdout", "output_type": "stream", "text": [ "***********\r\n", "\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ " ... ... Created 90067 direct pairs.Wrote MD topology (step = 10000, time = 0) to state.hdf5\r\n", "... . \r\n" ] } ], "source": [ "!xtp_run -e neighborlist -c constant=1.5 -f state.hdf5" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Read reorganization energies\n", "In this step we will read the in site reorganization energies and store them in the `state.hdf5` file. We just need to copy the input file and execute the calculation." ] }, { "cell_type": "code", "execution_count": 7, "metadata": { "execution": { "iopub.execute_input": "2026-04-06T17:04:31.496670Z", "iopub.status.busy": "2026-04-06T17:04:31.496329Z", "iopub.status.idle": "2026-04-06T17:04:32.632111Z", "shell.execute_reply": "2026-04-06T17:04:32.631421Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "==================================================\r\n", "======== VOTCA (http://www.votca.org) ========\r\n", "==================================================\r\n", "\r\n", "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 2026-dev gitid: 8a1455c (compiled Apr 6 2026, 17:01:06)\r\n", "\r\n", "Initializing calculator\r\n", "... einternal\r\n", "1 frames in statefile, Ids are: 10000 \r\n", "Starting at frame 10000\r\n", "Evaluating frame 10000\r\n", "Import MD Topology (i.e. frame 10000) from state.hdf5\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ ".... \r\n", "... einternal\r\n", " Using 1 threads\r\n", "... ... Site, reorg. energies from system.xml.\r\n", "\r\n", "... ... Read in site, reorg. energies for 1000 segments. " ] }, { "name": "stdout", "output_type": "stream", "text": [ "Wrote MD topology (step = 10000, time = 0) to state.hdf5\r\n", "... . \r\n" ] } ], "source": [ "!xtp_run -e einternal -f state.hdf5" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Compute site energy\n", "In this step we will perform some *QMMM* calculations to compute the site energies. The `qmmm_mm.xml` file contains more options to perform the *MM* calculations." ] }, { "cell_type": "code", "execution_count": 8, "metadata": { "execution": { "iopub.execute_input": "2026-04-06T17:04:32.634873Z", "iopub.status.busy": "2026-04-06T17:04:32.634677Z", "iopub.status.idle": "2026-04-06T17:04:33.143396Z", "shell.execute_reply": "2026-04-06T17:04:33.142666Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "==================================================\r\n", "======== VOTCA (http://www.votca.org) ========\r\n", "==================================================\r\n", "\r\n", "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 2026-dev gitid: 8a1455c (compiled Apr 6 2026, 17:01:06)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", "\r\n", "... ... Initialized with 1 threads.\r\n", "\r\n", "... ... Using 1 openmp threads for 1x1=1 total threads.\r\n", "1 frames in statefile, Ids are: 10000 \r\n", "Starting at frame 10000\r\n", "Evaluating frame 10000\r\n", "Import MD Topology (i.e. frame 10000) from state.hdf5\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ ".... \r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "... qmmm \r\n", "... ... Writing job file qmmm_mm_jobs.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "... ... In total 3000 jobs\r\n", "Changes have not been written to state file.\r\n" ] } ], "source": [ "!xtp_parallel -e qmmm -o qmmm_mm.xml -f state.hdf5 -j \"write\"" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "The previous command generates a `qmmm_mm_jobs.xml` containing 3000 *MM* jobs to compute, if you examine that file, it should look something like:\n", "```xml\n", "\n", " \n", " 0\n", " thiophene_0:n\n", " \n", " 0:n\n", " \n", " \n", " 0\n", " 0:n\n", " \n", " \n", " \n", " AVAILABLE\n", " \n", "```" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Let us run just the first 4 jobs by settings all jobs `status` to `COMPLETE` except for the first four. This can be easily done with [sed](https://www.gnu.org/software/sed/manual/sed.html) as follows," ] }, { "cell_type": "code", "execution_count": 9, "metadata": { "execution": { "iopub.execute_input": "2026-04-06T17:04:33.146279Z", "iopub.status.busy": "2026-04-06T17:04:33.146086Z", "iopub.status.idle": "2026-04-06T17:04:33.707682Z", "shell.execute_reply": "2026-04-06T17:04:33.706945Z" } }, "outputs": [], "source": [ "!sed -i \"s/AVAILABLE/COMPLETE/g\" qmmm_mm_jobs.xml\n", "!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' qmmm_mm_jobs.xml\n", "!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' qmmm_mm_jobs.xml\n", "!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' qmmm_mm_jobs.xml\n", "!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' qmmm_mm_jobs.xml" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Now we can run the jobs and save the results in the state file" ] }, { "cell_type": "code", "execution_count": 10, "metadata": { "execution": { "iopub.execute_input": "2026-04-06T17:04:33.711248Z", "iopub.status.busy": "2026-04-06T17:04:33.710662Z", "iopub.status.idle": "2026-04-06T17:04:36.192316Z", "shell.execute_reply": "2026-04-06T17:04:36.191674Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "==================================================\r\n", "======== VOTCA (http://www.votca.org) ========\r\n", "==================================================\r\n", "\r\n", "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 2026-dev gitid: 8a1455c (compiled Apr 6 2026, 17:01:06)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", "\r\n", "... ... Initialized with 1 threads.\r\n", "\r\n", "... ... Using 1 openmp threads for 1x1=1 total threads.\r\n", "1 frames in statefile, Ids are: 10000 \r\n", "Starting at frame 10000\r\n", "Evaluating frame 10000\r\n", "Import MD Topology (i.e. frame 10000) from state.hdf5\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ ".... \r\n", "... qmmm \r\n", "MST ERR Job file = 'qmmm_mm_jobs.xml', cache size = 8\r\n", "MST ERR Initialize jobs from qmmm_mm_jobs.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "MST ERR Registered 3000 jobs.\r\n", "T00 ERR ... Requesting next job" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Assign jobs from stack" ] }, { "name": "stdout", "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: 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 ... 2026-4-6 17:4:34 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb\r\n", "T00 ERR ... 2026-4-6 17:4:34 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", "T00 ERR ... 2026-4-6 17:4:34 --Inter Region SCF Iteration 1 of 1\r\n", "T00 ERR ... 2026-4-6 17:4:34 Evaluating polarregion 0\r\n", "T00 ERR ... 2026-4-6 17:4:34 Evaluating interaction between polarregion 0 and staticregion 1\r\n", "T00 ERR ... 2026-4-6 17:4:34 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", "T00 ERR ... 2026-4-6 17:4:34 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 ... 2026-4-6 17:4:34 Evaluating staticregion 1\r\n", "T00 ERR ... 2026-4-6 17:4:34 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 ... 2026-4-6 17:4:34 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n", "T00 ERR ... 2026-4-6 17:4:34 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", "T00 ERR ... 2026-4-6 17:4:34 --Inter Region SCF Iteration 1 of 1\r\n", "T00 ERR ... 2026-4-6 17:4:34 Evaluating polarregion 0\r\n", "T00 ERR ... 2026-4-6 17:4:34 Evaluating interaction between polarregion 0 and staticregion 1\r\n", "T00 ERR ... 2026-4-6 17:4:34 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", "T00 ERR ... 2026-4-6 17:4:34 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 ... 2026-4-6 17:4:34 Evaluating staticregion 1\r\n", "T00 ERR ... 2026-4-6 17:4:34 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", "T00 ERR ... Next job: ID = 2\r\n", "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= 1\r\n", "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14\r\n", "T00 ERR ... 2026-4-6 17:4:34 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n", "T00 ERR ... 2026-4-6 17:4:34 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", "T00 ERR ... 2026-4-6 17:4:34 --Inter Region SCF Iteration 1 of 1\r\n", "T00 ERR ... 2026-4-6 17:4:34 Evaluating polarregion 0\r\n", "T00 ERR ... 2026-4-6 17:4:34 Evaluating interaction between polarregion 0 and staticregion 1\r\n", "T00 ERR ... 2026-4-6 17:4:34 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", "T00 ERR ... 2026-4-6 17:4:34 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 ... 2026-4-6 17:4:34 Evaluating staticregion 1\r\n", "T00 ERR ... 2026-4-6 17:4:34 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 = 3\r\n", "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 ... 2026-4-6 17:4:34 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb\r\n", "T00 ERR ... 2026-4-6 17:4:34 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", "T00 ERR ... 2026-4-6 17:4:34 --Inter Region SCF Iteration 1 of 1\r\n", "T00 ERR ... 2026-4-6 17:4:34 Evaluating polarregion 0\r\n", "T00 ERR ... 2026-4-6 17:4:34 Evaluating interaction between polarregion 0 and staticregion 1\r\n", "T00 ERR ... 2026-4-6 17:4:34 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", "T00 ERR ... 2026-4-6 17:4:34 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 ... 2026-4-6 17:4:34 Evaluating staticregion 1\r\n", "T00 ERR ... 2026-4-6 17:4:34 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" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Assign jobs from stack" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Sync did not yield any new jobs.\r\n", "T00 ERR ... Next job: ID = - (none available)" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "MST ERR Assign jobs from stack" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "Changes have not been written to state file.\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "==================================================\r\n", "======== VOTCA (http://www.votca.org) ========\r\n", "==================================================\r\n", "\r\n", "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 2026-dev gitid: 8a1455c (compiled Apr 6 2026, 17:01:06)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", "\r\n", "... ... Initialized with 1 threads.\r\n", "\r\n", "... ... Using 1 openmp threads for 1x1=1 total threads.\r\n", "1 frames in statefile, Ids are: 10000 \r\n", "Starting at frame 10000\r\n", "Evaluating frame 10000\r\n", "Import MD Topology (i.e. frame 10000) from state.hdf5\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ ".... \r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "... qmmm \r\n", "Found 1 states of type e\r\n", "Found 1 states of type h\r\n", "Found 2 states of type n\r\n", "2996 incomplete jobs found.\r\n", "\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "Wrote MD topology (step = 10000, time = 0) to state.hdf5\r\n", "... . \r\n" ] } ], "source": [ "!xtp_parallel -e qmmm -o qmmm_mm.xml -f state.hdf5 -j \"run\"\n", "!xtp_parallel -e qmmm -o qmmm_mm.xml -f state.hdf5 -j \"read\"" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Site energy and pair energy analysis\n", "In this step we generate an histogram and compute the correlation function of site energies and pair energy differences." ] }, { "cell_type": "code", "execution_count": 11, "metadata": { "execution": { "iopub.execute_input": "2026-04-06T17:04:36.195492Z", "iopub.status.busy": "2026-04-06T17:04:36.195032Z", "iopub.status.idle": "2026-04-06T17:04:37.137007Z", "shell.execute_reply": "2026-04-06T17:04:37.136331Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "==================================================\r\n", "======== VOTCA (http://www.votca.org) ========\r\n", "==================================================\r\n", "\r\n", "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 2026-dev gitid: 8a1455c (compiled Apr 6 2026, 17:01:06)\r\n", "\r\n", "Initializing calculator\r\n", "... eanalyze\r\n", "1 frames in statefile, Ids are: 10000 \r\n", "Starting at frame 10000\r\n", "Evaluating frame 10000\r\n", "Import MD Topology (i.e. frame 10000) from state.hdf5\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ ".... \r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "... eanalyze\r\n", " Using 1 threads\r\n", "... ... Short-listed 1000 segments (pattern='*')\r\n", "... ... ... NOTE Statistics of site energies and spatial correlations thereof are based on the short-listed segments only. \r\n", "... ... ... Statistics of site-energy differences operate on the full list.\r\n", "... ... excited state e" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "... ... excited state h" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "... ... excited state s" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "... ... excited state t" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "Changes have not been written to state file.\r\n" ] } ], "source": [ "!xtp_run -e eanalyze -f state.hdf5" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "You should now see a set of files prefixed with `eanalyze` containing the histrogram and correlation functions." ] }, { "cell_type": "code", "execution_count": 12, "metadata": { "execution": { "iopub.execute_input": "2026-04-06T17:04:37.139910Z", "iopub.status.busy": "2026-04-06T17:04:37.139700Z", "iopub.status.idle": "2026-04-06T17:04:37.251121Z", "shell.execute_reply": "2026-04-06T17:04:37.250436Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "eanalyze.pairhist_e.out eanalyze.pairlist_s.out eanalyze.sitehist_e.out\r\n", "eanalyze.pairhist_h.out eanalyze.pairlist_t.out eanalyze.sitehist_h.out\r\n", "eanalyze.pairhist_s.out eanalyze.sitecorr_e.out eanalyze.sitehist_s.out\r\n", "eanalyze.pairhist_t.out eanalyze.sitecorr_h.out eanalyze.sitehist_t.out\r\n", "eanalyze.pairlist_e.out eanalyze.sitecorr_s.out\r\n", "eanalyze.pairlist_h.out eanalyze.sitecorr_t.out\r\n" ] } ], "source": [ "!ls eanalyze*" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## QM energy calculation\n", "Our next task is to perform the qm calculations for each segment that we have stored in the hdf5 file. The calculations take place in 3 stages: write the jobs to a file, perform the computation and finally save the results to the state file. We created a small option file to make the calculation cheaper." ] }, { "cell_type": "code", "execution_count": 13, "metadata": { "execution": { "iopub.execute_input": "2026-04-06T17:04:37.253843Z", "iopub.status.busy": "2026-04-06T17:04:37.253661Z", "iopub.status.idle": "2026-04-06T17:04:37.364731Z", "shell.execute_reply": "2026-04-06T17:04:37.364075Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "\r\n", " \r\n", " system.xml\r\n", " \r\n", " \r\n", " G0W0\r\n", " \r\n", " full\r\n", " \r\n", " \r\n", " 3-21G\r\n", " aux-def2-svp\r\n", " \r\n", " \r\n", "" ] } ], "source": [ "!cat eqm.xml" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "For the sake of computational time let just compute the `gw` approximation and the `singlet`. You can also request the `triplet` or `all`, see the [gwbse sectionfor the eqm calculator](https://www.votca.org/xtp/eqm.html)." ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "First we will write the job in a file and enable only the first 2 jobs" ] }, { "cell_type": "code", "execution_count": 14, "metadata": { "execution": { "iopub.execute_input": "2026-04-06T17:04:37.367668Z", "iopub.status.busy": "2026-04-06T17:04:37.367454Z", "iopub.status.idle": "2026-04-06T17:04:38.145424Z", "shell.execute_reply": "2026-04-06T17:04:38.144643Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "==================================================\r\n", "======== VOTCA (http://www.votca.org) ========\r\n", "==================================================\r\n", "\r\n", "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 2026-dev gitid: 8a1455c (compiled Apr 6 2026, 17:01:06)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", "\r\n", "... ... Initialized with 1 threads.\r\n", "\r\n", "... ... Using 1 openmp threads for 1x1=1 total threads.\r\n", "1 frames in statefile, Ids are: 10000 \r\n", "Starting at frame 10000\r\n", "Evaluating frame 10000\r\n", "Import MD Topology (i.e. frame 10000) from state.hdf5\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ ".... \r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "... eqm \r\n", "... ... Writing job file: eqm.jobs with 1000 jobs\r\n", "Changes have not been written to state file.\r\n" ] } ], "source": [ "!xtp_parallel -e eqm -o eqm.xml -f state.hdf5 -j \"write\"\n", "!sed -i \"s/AVAILABLE/COMPLETE/g\" eqm.jobs\n", "!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' eqm.jobs\n", "!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' eqm.jobs" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Now, let run these 2 jobs" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Here we used some more options. `-o` allows us to read in a file with options. `-j` changes the writing to running in this case. `-x` determines how many cores should be used for each job. We can also run multiple jobs in parallel using `-p`" ] }, { "cell_type": "code", "execution_count": 15, "metadata": { "execution": { "iopub.execute_input": "2026-04-06T17:04:38.148279Z", "iopub.status.busy": "2026-04-06T17:04:38.148084Z", "iopub.status.idle": "2026-04-06T17:04:57.896821Z", "shell.execute_reply": "2026-04-06T17:04:57.896275Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "==================================================\r\n", "======== VOTCA (http://www.votca.org) ========\r\n", "==================================================\r\n", "\r\n", "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 2026-dev gitid: 8a1455c (compiled Apr 6 2026, 17:01:06)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", "\r\n", "... ... Initialized with 1 threads.\r\n", "\r\n", "... ... Using 4 openmp threads for 1x4=4 total threads.\r\n", "1 frames in statefile, Ids are: 10000 \r\n", "Starting at frame 10000\r\n", "Evaluating frame 10000\r\n", "Import MD Topology (i.e. frame 10000) from state.hdf5\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ ".... \r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "... eqm \r\n", "MST ERR Job file = 'eqm.jobs', cache size = 8\r\n", "MST ERR Initialize jobs from eqm.jobs\r\n", "MST ERR Registered 1000 jobs.\r\n", "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Assign jobs from stack" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", "T00 ERR ... 2026-4-6 17:4:38 Evaluating site 0\r\n", "T00 ERR ... Running DFT" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Running GWBSE" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Running ESPFIT\r\n", "T00 ERR ... ===== Running on 4 threads ===== " ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:4:44 Calculated Densities at Numerical Grid, Number of electrons is 6.83783e-08\r\n", "T00 ERR ... 2026-4-6 17:4:44 Calculating ESP at CHELPG grid points" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:4:48 Netcharge constrained to -0\r\n", "T00 ERR ... Sum of fitted charges: -9.08995e-16\r\n", "T00 ERR ... RMSE of fit: 0.00257454\r\n", "T00 ERR ... RRMSE of fit: 0.240001\r\n", "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n", "\t\t dx = -0.6807 dy = +0.1555 dz = -0.2853 |d|^2 = +0.5690\r\n", "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n", "\t\t dx = -0.7032 dy = +0.1607 dz = -0.2947 |d|^2 = +0.6071\r\n", "T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_0_n2s1.mps\r\n", "T00 ERR ... 2026-4-6 17:4:48 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 ... 2026-4-6 17:4:48 Evaluating site 1\r\n", "T00 ERR ... Running DFT" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Running GWBSE" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Running ESPFIT\r\n", "T00 ERR ... ===== Running on 4 threads ===== " ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:4:54 Calculated Densities at Numerical Grid, Number of electrons is 2.79255e-08\r\n", "T00 ERR ... 2026-4-6 17:4:54 Calculating ESP at CHELPG grid points" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:4:57 Netcharge constrained to -0\r\n", "T00 ERR ... Sum of fitted charges: -6.17562e-16\r\n", "T00 ERR ... RMSE of fit: 0.00254488\r\n", "T00 ERR ... RRMSE of fit: 0.237963\r\n", "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n", "\t\t dx = -0.1910 dy = -0.6922 dz = +0.2258 |d|^2 = +0.5666\r\n", "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n", "\t\t dx = -0.1974 dy = -0.7154 dz = +0.2334 |d|^2 = +0.6052\r\n", "T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_1_n2s1.mps\r\n", "T00 ERR ... 2026-4-6 17:4:57 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" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Sync did not yield any new jobs.\r\n", "T00 ERR ... Next job: ID = - (none available)" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "MST ERR Assign jobs from stack\r\n", "Changes have not been written to state file.\r\n" ] } ], "source": [ "!xtp_parallel -e eqm -o eqm.xml -f state.hdf5 -j run -x 4" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## QM calculation for pairs\n", "In the following step we will run QM calculations for each pair in the hdf5 file. As the calculations on the previous step, we will first write the jobs in a file, then run them and finally store the results in the state file." ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "As in the previous section, we set the GWBSE mode to `G0W0`and the `ranges` to `full`, but we compute only the `gw` approximation. We do not need the BSE results for the coupling calculations. For more information, check the [iqm calculator options](https://www.votca.org/xtp/iqm.html). We also want to compute the `singlet` couplings. " ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Before running the calculations, we need to specify in the `iqm` input which states to read into the jobfile for each segment type." ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Now, let's write the jobs to the file" ] }, { "cell_type": "code", "execution_count": 16, "metadata": { "execution": { "iopub.execute_input": "2026-04-06T17:04:57.900222Z", "iopub.status.busy": "2026-04-06T17:04:57.899643Z", "iopub.status.idle": "2026-04-06T17:04:59.262002Z", "shell.execute_reply": "2026-04-06T17:04:59.261386Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "==================================================\r\n", "======== VOTCA (http://www.votca.org) ========\r\n", "==================================================\r\n", "\r\n", "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 2026-dev gitid: 8a1455c (compiled Apr 6 2026, 17:01:06)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", "\r\n", "... ... Initialized with 1 threads.\r\n", "\r\n", "... ... Using 1 openmp threads for 1x1=1 total threads.\r\n", "1 frames in statefile, Ids are: 10000 \r\n", "Starting at frame 10000\r\n", "Evaluating frame 10000\r\n", "Import MD Topology (i.e. frame 10000) from state.hdf5\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ ".... \r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "... iqm \r\n", "... ... Writing job file iqm.jobs" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "... ... In total 90067 jobs\r\n", "Changes have not been written to state file.\r\n" ] } ], "source": [ "!xtp_parallel -e iqm -o iqm.xml -f state.hdf5 -s 0 -j \"write\"" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "From the jobs that we just write down, let's make available only the first job" ] }, { "cell_type": "code", "execution_count": 17, "metadata": { "execution": { "iopub.execute_input": "2026-04-06T17:04:59.264842Z", "iopub.status.busy": "2026-04-06T17:04:59.264655Z", "iopub.status.idle": "2026-04-06T17:04:59.664447Z", "shell.execute_reply": "2026-04-06T17:04:59.663796Z" } }, "outputs": [], "source": [ "!sed -i \"s/AVAILABLE/COMPLETE/g\" iqm.jobs\n", "!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' iqm.jobs" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Now we can run and store the jobs results" ] }, { "cell_type": "code", "execution_count": 18, "metadata": { "execution": { "iopub.execute_input": "2026-04-06T17:04:59.667279Z", "iopub.status.busy": "2026-04-06T17:04:59.667079Z", "iopub.status.idle": "2026-04-06T17:05:25.851642Z", "shell.execute_reply": "2026-04-06T17:05:25.850993Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "==================================================\r\n", "======== VOTCA (http://www.votca.org) ========\r\n", "==================================================\r\n", "\r\n", "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 2026-dev gitid: 8a1455c (compiled Apr 6 2026, 17:01:06)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", "\r\n", "... ... Initialized with 1 threads.\r\n", "\r\n", "... ... Using 4 openmp threads for 1x4=4 total threads.\r\n", "1 frames in statefile, Ids are: 10000 \r\n", "Starting at frame 10000\r\n", "Evaluating frame 10000\r\n", "Import MD Topology (i.e. frame 10000) from state.hdf5\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ ".... \r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "... iqm \r\n", "MST ERR Job file = 'iqm.jobs', cache size = 1\r\n", "MST ERR Initialize jobs from iqm.jobs" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "MST ERR Registered 90067 jobs.\r\n", "T00 ERR ... Requesting next job" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Assign jobs from stack" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", "T00 ERR ... 2026-4-6 17:5:5 Evaluating pair 0 [0:1] out of 90067\r\n", "T00 ERR ... Running DFT" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Calculating electronic couplings\r\n", "T00 ERR ... Levels:Basis A[2:57] B[2:57]\r\n", "T00 ERR ... Done with electronic couplings\r\n", "T00 ERR ... Running GWBSE" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Running BSECoupling" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:19 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", "T00 ERR ... Requesting next job" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Assign jobs from stack" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Sync did not yield any new jobs.\r\n", "T00 ERR ... Next job: ID = - (none available)" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "MST ERR Assign jobs from stack" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "Changes have not been written to state file.\r\n" ] } ], "source": [ "!xtp_parallel -e iqm -o iqm.xml -f state.hdf5 -s 0 -j run -q 1 -x 4" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Finally, we read the results into the state" ] }, { "cell_type": "code", "execution_count": 19, "metadata": { "execution": { "iopub.execute_input": "2026-04-06T17:05:25.854430Z", "iopub.status.busy": "2026-04-06T17:05:25.854236Z", "iopub.status.idle": "2026-04-06T17:05:28.217796Z", "shell.execute_reply": "2026-04-06T17:05:28.217161Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "==================================================\r\n", "======== VOTCA (http://www.votca.org) ========\r\n", "==================================================\r\n", "\r\n", "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 2026-dev gitid: 8a1455c (compiled Apr 6 2026, 17:01:06)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", "\r\n", "... ... Initialized with 1 threads.\r\n", "\r\n", "... ... Using 1 openmp threads for 1x1=1 total threads.\r\n", "1 frames in statefile, Ids are: 10000 \r\n", "Starting at frame 10000\r\n", "Evaluating frame 10000\r\n", "Import MD Topology (i.e. frame 10000) from state.hdf5\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ ".... \r\n", "... iqm " ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", " ERROR Pairs [total:updated(e,h,s,t)] 90067:(1,1,1,0) Incomplete jobs: 90066\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "Wrote MD topology (step = 10000, time = 0) to state.hdf5\r\n", "... . \r\n" ] } ], "source": [ "!xtp_parallel -e iqm -o iqm.xml -f state.hdf5 -j \"read\"" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## QMMM Calculations\n", "We will run the *QMMM* calculations we will use the pregenerated `qmmm.jobs` file in the current work directory, so we can directly run the calculations. We also provide an option file in the `OPTIONFILES` folder. In qmmm calculations you can use the `jobfile` tag inside the optionfile to modify options from the jobfile. Here we modify the size of the staticregion." ] }, { "cell_type": "code", "execution_count": 20, "metadata": { "execution": { "iopub.execute_input": "2026-04-06T17:05:28.220539Z", "iopub.status.busy": "2026-04-06T17:05:28.220365Z", "iopub.status.idle": "2026-04-06T17:05:28.330825Z", "shell.execute_reply": "2026-04-06T17:05:28.330210Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "\r\n", " \r\n", " true\r\n", " 50\r\n", " system.xml\r\n", " qmmm.jobs\r\n", " \r\n", " n s1 t1\r\n", " \r\n", " \r\n", " \r\n", " 0\r\n", " \r\n", " \r\n", " G0W0\r\n", " \r\n", " \r\n", " 100\r\n", " \r\n", " full\r\n", " \r\n", " \r\n", " 3-21G\r\n", " aux-def2-svp\r\n", " \r\n", " \r\n", " 0.8\r\n", " \r\n", " s1\r\n", " 0:n\r\n", " \r\n", " \r\n", " 1\r\n", " \r\n", " n\r\n", " jobfile\r\n", " 0\r\n", " \r\n", " \r\n", " \r\n", " \r\n", "\r\n" ] } ], "source": [ "!cat qmmm.xml" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "In the jobfile we then provide the specific option" ] }, { "cell_type": "code", "execution_count": 21, "metadata": { "execution": { "iopub.execute_input": "2026-04-06T17:05:28.333645Z", "iopub.status.busy": "2026-04-06T17:05:28.333443Z", "iopub.status.idle": "2026-04-06T17:05:28.444051Z", "shell.execute_reply": "2026-04-06T17:05:28.443418Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "\r\n", " \r\n", " 0\r\n", " vacuum\r\n", " \r\n", " \r\n", " \r\n", " 1\r\n", " \r\n", " 0.0\r\n", " \r\n", " \r\n", " \r\n", " \r\n", " AVAILABLE\r\n", " \r\n", " \r\n", " 1\r\n", " static\r\n", " \r\n", " \r\n", " \r\n", " 1\r\n", " \r\n", " 2.2\r\n", " \r\n", " \r\n", " \r\n", " \r\n", " AVAILABLE\r\n", " \r\n", "" ] } ], "source": [ "!cat qmmm.jobs" ] }, { "cell_type": "code", "execution_count": 22, "metadata": { "execution": { "iopub.execute_input": "2026-04-06T17:05:28.446543Z", "iopub.status.busy": "2026-04-06T17:05:28.446365Z", "iopub.status.idle": "2026-04-06T17:06:14.003765Z", "shell.execute_reply": "2026-04-06T17:06:14.003079Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "==================================================\r\n", "======== VOTCA (http://www.votca.org) ========\r\n", "==================================================\r\n", "\r\n", "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 2026-dev gitid: 8a1455c (compiled Apr 6 2026, 17:01:06)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", "\r\n", "... ... Initialized with 1 threads.\r\n", "\r\n", "... ... Using 4 openmp threads for 1x4=4 total threads.\r\n", "1 frames in statefile, Ids are: 10000 \r\n", "Starting at frame 10000\r\n", "Evaluating frame 10000\r\n", "Import MD Topology (i.e. frame 10000) from state.hdf5\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ ".... \r\n", "... qmmm " ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "MST ERR Job file = 'qmmm.jobs', cache size = 8\r\n", "MST ERR Initialize jobs from qmmm.jobs\r\n", "MST ERR Registered 2 jobs.\r\n", "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 ... Initial state: s1\r\n", "T00 ERR ... Using overlap filter with threshold 0.8\r\n", "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n", "T00 ERR ... Id: 1 type: staticregion size: 0 charge[e]= 0\r\n", "T00 ERR ... 2026-4-6 17:5:28 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n", "T00 ERR ... 2026-4-6 17:5:28 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", "T00 ERR ... 2026-4-6 17:5:28 --Inter Region SCF Iteration 1 of 1\r\n", "T00 ERR ... 2026-4-6 17:5:28 Evaluating qmregion 0\r\n", "T00 ERR ... 2026-4-6 17:5:28 Evaluating interaction between qmregion 0 and staticregion 1\r\n", "T00 ERR ... Running DFT calculation\r\n", "T00 ERR ... 2026-4-6 17:5:28 Using 4 threads\r\n", "T00 ERR ... 2026-4-6 17:5:28 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", "T00 ERR ... S +9.4238 +6.1259 +8.2255\r\n", "T00 ERR ... C +8.4019 +7.4292 +8.3679\r\n", "T00 ERR ... C +7.2542 +7.2442 +7.6483\r\n", "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 ... 2026-4-6 17:5:28 Loaded DFT Basis Set 3-21G with 57 functions\r\n", "T00 ERR ... 2026-4-6 17:5:28 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", "T00 ERR ... 2026-4-6 17:5:28 Total number of electrons: 44 (charge=0, multiplicity=1, alpha=22, beta=22, docc=22, socc=0)\r\n", "T00 ERR ... 2026-4-6 17:5:28 Smallest value of AOOverlap matrix is 0.00446806\r\n", "T00 ERR ... 2026-4-6 17:5:28 Removed 0 basisfunction from inverse overlap matrix\r\n", "T00 ERR ... 2026-4-6 17:5:28 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", "T00 ERR ... \t\t ADIIS start: 0.8\r\n", "T00 ERR ... \t\t DIIS start: 0.002\r\n", "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 ... 2026-4-6 17:5:28 Setup invariant parts of Electron Repulsion integrals \r\n", "T00 ERR ... 2026-4-6 17:5:28 Constructed independent particle hamiltonian \r\n", "T00 ERR ... 2026-4-6 17:5:28 Nuclear Repulsion Energy is 206.268375\r\n", "T00 ERR ... 2026-4-6 17:5:28 Using hybrid functional with alpha=0.25" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:28 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:28 Setup Initial Guess using: atom\r\n", "T00 ERR ... 2026-4-6 17:5:28 Calculating atom density for C" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:29 Calculating atom density for S" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:30 Calculating atom density for H" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:31 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-4-6 17:5:31 Iteration 1 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:31 Total Energy -550.109866927\r\n", "T00 ERR ... 2026-4-6 17:5:31 DIIs error 0.195403284005\r\n", "T00 ERR ... 2026-4-6 17:5:31 Delta Etot 0\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-4-6 17:5:31 Iteration 2 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:31 Total Energy -550.162736654\r\n", "T00 ERR ... 2026-4-6 17:5:31 DIIs error 0.123957184989\r\n", "T00 ERR ... 2026-4-6 17:5:31 Delta Etot -0.0528697276636\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-4-6 17:5:31 Iteration 3 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:31 Total Energy -550.19004191\r\n", "T00 ERR ... 2026-4-6 17:5:31 DIIs error 0.0823479849619\r\n", "T00 ERR ... 2026-4-6 17:5:31 Delta Etot -0.0273052552461\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-4-6 17:5:31 Iteration 4 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:31 Total Energy -550.244849925\r\n", "T00 ERR ... 2026-4-6 17:5:31 DIIs error 0.0153483951538\r\n", "T00 ERR ... 2026-4-6 17:5:31 Delta Etot -0.0548080154697\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-4-6 17:5:31 Iteration 5 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:31 Total Energy -550.245363127\r\n", "T00 ERR ... 2026-4-6 17:5:31 DIIs error 0.0132140973416\r\n", "T00 ERR ... 2026-4-6 17:5:31 Delta Etot -0.000513202065349\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-4-6 17:5:31 Iteration 6 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:31 Total Energy -550.247111576\r\n", "T00 ERR ... 2026-4-6 17:5:31 DIIs error 0.00306873079594\r\n", "T00 ERR ... 2026-4-6 17:5:31 Delta Etot -0.00174844828996\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-4-6 17:5:31 Iteration 7 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:32 Total Energy -550.246962463\r\n", "T00 ERR ... 2026-4-6 17:5:32 DIIs error 0.00428114639571\r\n", "T00 ERR ... 2026-4-6 17:5:32 Delta Etot 0.000149112322219\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-4-6 17:5:32 Iteration 8 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:32 Total Energy -550.247216485\r\n", "T00 ERR ... 2026-4-6 17:5:32 DIIs error 0.000842034819455\r\n", "T00 ERR ... 2026-4-6 17:5:32 Delta Etot -0.000254021345313\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-4-6 17:5:32 Iteration 9 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:32 Total Energy -550.247224134\r\n", "T00 ERR ... 2026-4-6 17:5:32 DIIs error 1.76203933387e-05\r\n", "T00 ERR ... 2026-4-6 17:5:32 Delta Etot -7.64980643453e-06\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-4-6 17:5:32 Iteration 10 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:32 Total Energy -550.247224137\r\n", "T00 ERR ... 2026-4-6 17:5:32 DIIs error 8.73881042058e-06\r\n", "T00 ERR ... 2026-4-6 17:5:32 Delta Etot -2.48110154644e-09\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-4-6 17:5:32 Iteration 11 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:32 Total Energy -550.247224137\r\n", "T00 ERR ... 2026-4-6 17:5:32 DIIs error 4.03081367692e-06\r\n", "T00 ERR ... 2026-4-6 17:5:32 Delta Etot -5.49789547222e-10\r\n", "T00 ERR ... " ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:32 Iteration 12 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:32 Total Energy -550.247224138\r\n", "T00 ERR ... 2026-4-6 17:5:32 DIIs error 4.66434238194e-07\r\n", "T00 ERR ... 2026-4-6 17:5:32 Delta Etot -1.72008185473e-10\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-4-6 17:5:32 Iteration 13 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:32 Total Energy -550.247224138\r\n", "T00 ERR ... 2026-4-6 17:5:32 DIIs error 4.53752294143e-07\r\n", "T00 ERR ... 2026-4-6 17:5:32 Delta Etot -1.70530256582e-12\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-4-6 17:5:32 Iteration 14 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:33 Total Energy -550.247224138\r\n", "T00 ERR ... 2026-4-6 17:5:33 DIIs error 1.86038713154e-08\r\n", "T00 ERR ... 2026-4-6 17:5:33 Delta Etot -1.81898940355e-12\r\n", "T00 ERR ... 2026-4-6 17:5:33 Total Energy has converged to -1.8189894e-12[Ha] after 14 iterations. DIIS error is converged up to 1.86038713e-08" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:33 Final Single Point Energy -550.247224138 Ha\r\n", "T00 ERR ... 2026-4-6 17:5:33 Final Local Exc contribution -36.7123112421 Ha\r\n", "T00 ERR ... 2026-4-6 17:5:33 Final Non Local Ex contribution -11.5445965854 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -88.9735977624\r\n", "T00 ERR ... 1 2 -10.2048959023\r\n", "T00 ERR ... 2 2 -10.2047819149\r\n", "T00 ERR ... 3 2 -10.1828118645\r\n", "T00 ERR ... 4 2 -10.1816644471\r\n", "T00 ERR ... 5 2 -7.9933053810\r\n", "T00 ERR ... 6 2 -5.9030083035\r\n", "T00 ERR ... 7 2 -5.8981617407\r\n", "T00 ERR ... 8 2 -5.8931925335\r\n", "T00 ERR ... 9 2 -0.9482760230\r\n", "T00 ERR ... 10 2 -0.7734187730\r\n", "T00 ERR ... 11 2 -0.7572291658\r\n", "T00 ERR ... 12 2 -0.5827506757\r\n", "T00 ERR ... 13 2 -0.5819901798\r\n", "T00 ERR ... 14 2 -0.5419008966\r\n", "T00 ERR ... 15 2 -0.4353372468\r\n", "T00 ERR ... 16 2 -0.4115878763\r\n", "T00 ERR ... 17 2 -0.4109429825\r\n", "T00 ERR ... 18 2 -0.4101239211\r\n", "T00 ERR ... 19 2 -0.3589152707\r\n", "T00 ERR ... 20 2 -0.2677845421\r\n", "T00 ERR ... 21 2 -0.2511381963\r\n", "T00 ERR ... 22 0 +0.0050170221\r\n", "T00 ERR ... 23 0 +0.0840478620\r\n", "T00 ERR ... 24 0 +0.0856774897\r\n", "T00 ERR ... 25 0 +0.1314841031\r\n", "T00 ERR ... 26 0 +0.1459176023\r\n", "T00 ERR ... 27 0 +0.1884497584\r\n", "T00 ERR ... 28 0 +0.2152199958\r\n", "T00 ERR ... 29 0 +0.2252530715\r\n", "T00 ERR ... 30 0 +0.3000874572\r\n", "T00 ERR ... 31 0 +0.3691990846\r\n", "T00 ERR ... 32 0 +0.4542120488\r\n", "T00 ERR ... 33 0 +0.4788882525\r\n", "T00 ERR ... 34 0 +0.5311463633\r\n", "T00 ERR ... 35 0 +0.5472159972\r\n", "T00 ERR ... 36 0 +0.5658583868\r\n", "T00 ERR ... 37 0 +0.6981865224\r\n", "T00 ERR ... 38 0 +0.7435370937\r\n", "T00 ERR ... 39 0 +0.7523828005\r\n", "T00 ERR ... 40 0 +0.7585041836\r\n", "T00 ERR ... 41 0 +0.7854640898\r\n", "T00 ERR ... 42 0 +0.8181892169\r\n", "T00 ERR ... 43 0 +0.8383578024\r\n", "T00 ERR ... 44 0 +0.8576020011\r\n", "T00 ERR ... 45 0 +1.0059623458\r\n", "T00 ERR ... 46 0 +1.0224609402\r\n", "T00 ERR ... 47 0 +1.0430809296\r\n", "T00 ERR ... 48 0 +1.0768561912\r\n", "T00 ERR ... 49 0 +1.0796706765\r\n", "T00 ERR ... 50 0 +1.2717981118\r\n", "T00 ERR ... 51 0 +1.3626083262\r\n", "T00 ERR ... 52 0 +1.4091169576\r\n", "T00 ERR ... 53 0 +1.4353854136\r\n", "T00 ERR ... 54 0 +1.6255476388\r\n", "T00 ERR ... 55 0 +1.8645718807\r\n", "T00 ERR ... 56 0 +1.9753651827\r\n", "T00 ERR ... 2026-4-6 17:5:33 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=-0.198030602792\r\n", "\t\t dy=0.0453257625211\r\n", "\t\t dz=-0.0833289062582\r\n", "T00 ERR ... Writing result to temp.orb\r\n", "T00 ERR ... 2026-4-6 17:5:33 DFT calculation took 4.276194177 seconds.\r\n", "T00 ERR ... 2026-4-6 17:5:33 RPA level range [0:56]\r\n", "T00 ERR ... 2026-4-6 17:5:33 GW level range [0:56]\r\n", "T00 ERR ... 2026-4-6 17:5:33 BSE level range occ[0:21] virt[22:56]\r\n", "T00 ERR ... BSE type: full\r\n", "T00 ERR ... 2026-4-6 17:5:33 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", "T00 ERR ... Tasks: \r\n", "T00 ERR ... GW \r\n", "T00 ERR ... singlets \r\n", "T00 ERR ... triplets \r\n", "T00 ERR ... Sigma integration: ppm\r\n", "T00 ERR ... eta: 0.001\r\n", "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP full window half-width: 0.75\r\n", "T00 ERR ... QP dense spacing: 0.002\r\n", "T00 ERR ... QP adaptive shell width: 0.025\r\n", "T00 ERR ... QP adaptive shell count: 0\r\n", "T00 ERR ... QP root finder: bisection\r\n", "T00 ERR ... 2026-4-6 17:5:33 Using 4 threads\r\n", "T00 ERR ... 2026-4-6 17:5:33 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... 2026-4-6 17:5:33 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", "T00 ERR ... 3 C 8.4019 7.4292 8.3679\r\n", "T00 ERR ... 4 C 7.2542 7.2442 7.6483\r\n", "T00 ERR ... 5 H 6.4443 5.6423 6.3555\r\n", "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 ... 2026-4-6 17:5:33 DFT data was created by xtp\r\n", "T00 ERR ... 2026-4-6 17:5:33 Loaded DFT Basis Set 3-21G\r\n", "T00 ERR ... 2026-4-6 17:5:33 Filled DFT Basis of size 57\r\n", "T00 ERR ... 2026-4-6 17:5:33 Loaded Auxbasis Set aux-def2-svp\r\n", "T00 ERR ... 2026-4-6 17:5:33 Filled Auxbasis of size 310\r\n", "T00 ERR ... 2026-4-6 17:5:33 Calculating Mmn (3-center-repulsion x orbitals) " ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:33 Calculated Mmn (3-center-repulsion x orbitals) " ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:33 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:33 Set hybrid exchange factor: 0.25\r\n", "T00 ERR ... 2026-4-6 17:5:33 Calculated exchange-correlation expectation values \r\n", "T00 ERR ... 2026-4-6 17:5:33 Calculated Hartree exchange contribution\r\n", "T00 ERR ... 2026-4-6 17:5:33 Scissor shifting DFT energies by: 0 Hrt" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.166441 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -88.9736 VXC = -4.8359 S-X = -7.2740 S-C = +1.7660 GWA = -89.6458\r\n", "T00 ERR ... Level = 1 DFT = -10.2049 VXC = -1.7037 S-X = -2.6702 S-C = +0.6565 GWA = -10.5149\r\n", "T00 ERR ... Level = 2 DFT = -10.2048 VXC = -1.7036 S-X = -2.6702 S-C = +0.6564 GWA = -10.5149\r\n", "T00 ERR ... Level = 3 DFT = -10.1828 VXC = -1.7034 S-X = -2.6695 S-C = +0.6382 GWA = -10.5107\r\n", "T00 ERR ... Level = 4 DFT = -10.1817 VXC = -1.7038 S-X = -2.6706 S-C = +0.6381 GWA = -10.5103\r\n", "T00 ERR ... Level = 5 DFT = -7.9933 VXC = -1.5790 S-X = -2.5124 S-C = +0.5079 GWA = -8.4188\r\n", "T00 ERR ... Level = 6 DFT = -5.9030 VXC = -1.5781 S-X = -2.1975 S-C = +0.4099 GWA = -6.1126\r\n", "T00 ERR ... Level = 7 DFT = -5.8982 VXC = -1.5795 S-X = -2.2025 S-C = +0.4117 GWA = -6.1096\r\n", "T00 ERR ... Level = 8 DFT = -5.8932 VXC = -1.5816 S-X = -2.2056 S-C = +0.4159 GWA = -6.1013\r\n", "T00 ERR ... Level = 9 DFT = -0.9483 VXC = -0.4799 S-X = -0.7210 S-C = +0.2337 GWA = -0.9556\r\n", "T00 ERR ... Level = 10 DFT = -0.7734 VXC = -0.4801 S-X = -0.6934 S-C = +0.1712 GWA = -0.8156\r\n", "T00 ERR ... Level = 11 DFT = -0.7572 VXC = -0.4743 S-X = -0.6888 S-C = +0.1624 GWA = -0.8093\r\n", "T00 ERR ... Level = 12 DFT = -0.5828 VXC = -0.4479 S-X = -0.6053 S-C = +0.0965 GWA = -0.6437\r\n", "T00 ERR ... Level = 13 DFT = -0.5820 VXC = -0.4492 S-X = -0.6170 S-C = +0.1075 GWA = -0.6423\r\n", "T00 ERR ... Level = 14 DFT = -0.5419 VXC = -0.4233 S-X = -0.5767 S-C = +0.0925 GWA = -0.6028\r\n", "T00 ERR ... Level = 15 DFT = -0.4353 VXC = -0.4383 S-X = -0.5652 S-C = +0.0650 GWA = -0.4972\r\n", "T00 ERR ... Level = 16 DFT = -0.4116 VXC = -0.3869 S-X = -0.5025 S-C = +0.0725 GWA = -0.4546\r\n", "T00 ERR ... Level = 17 DFT = -0.4109 VXC = -0.4406 S-X = -0.5521 S-C = +0.0533 GWA = -0.4692\r\n", "T00 ERR ... Level = 18 DFT = -0.4101 VXC = -0.4483 S-X = -0.5700 S-C = +0.0642 GWA = -0.4677\r\n", "T00 ERR ... Level = 19 DFT = -0.3589 VXC = -0.4409 S-X = -0.5424 S-C = +0.0525 GWA = -0.4079\r\n", "T00 ERR ... Level = 20 DFT = -0.2678 VXC = -0.3978 S-X = -0.4669 S-C = +0.0273 GWA = -0.3095\r\n", "T00 ERR ... HOMO = 21 DFT = -0.2511 VXC = -0.3917 S-X = -0.4597 S-C = +0.0212 GWA = -0.2979\r\n", "T00 ERR ... LUMO = 22 DFT = +0.0050 VXC = -0.3949 S-X = -0.2492 S-C = -0.0261 GWA = +0.1247\r\n", "T00 ERR ... Level = 23 DFT = +0.0840 VXC = -0.3546 S-X = -0.1950 S-C = -0.0394 GWA = +0.2042\r\n", "T00 ERR ... Level = 24 DFT = +0.0857 VXC = -0.3855 S-X = -0.2100 S-C = -0.0603 GWA = +0.2009\r\n", "T00 ERR ... Level = 25 DFT = +0.1315 VXC = -0.2673 S-X = -0.1202 S-C = -0.0446 GWA = +0.2339\r\n", "T00 ERR ... Level = 26 DFT = +0.1459 VXC = -0.3506 S-X = -0.1843 S-C = -0.0493 GWA = +0.2630\r\n", "T00 ERR ... Level = 27 DFT = +0.1884 VXC = -0.2667 S-X = -0.1124 S-C = -0.0523 GWA = +0.2905\r\n", "T00 ERR ... Level = 28 DFT = +0.2152 VXC = -0.2795 S-X = -0.1238 S-C = -0.0564 GWA = +0.3145\r\n", "T00 ERR ... Level = 29 DFT = +0.2253 VXC = -0.2682 S-X = -0.1138 S-C = -0.0514 GWA = +0.3283\r\n", "T00 ERR ... Level = 30 DFT = +0.3001 VXC = -0.3268 S-X = -0.1546 S-C = -0.0499 GWA = +0.4224\r\n", "T00 ERR ... Level = 31 DFT = +0.3692 VXC = -0.3231 S-X = -0.1440 S-C = -0.0610 GWA = +0.4873\r\n", "T00 ERR ... Level = 32 DFT = +0.4542 VXC = -0.3222 S-X = -0.1414 S-C = -0.0671 GWA = +0.5679\r\n", "T00 ERR ... Level = 33 DFT = +0.4789 VXC = -0.3846 S-X = -0.1682 S-C = -0.0916 GWA = +0.6037\r\n", "T00 ERR ... Level = 34 DFT = +0.5311 VXC = -0.3405 S-X = -0.1420 S-C = -0.0719 GWA = +0.6578\r\n", "T00 ERR ... Level = 35 DFT = +0.5472 VXC = -0.3941 S-X = -0.1782 S-C = -0.0900 GWA = +0.6731\r\n", "T00 ERR ... Level = 36 DFT = +0.5659 VXC = -0.4088 S-X = -0.1812 S-C = -0.1135 GWA = +0.6800\r\n", "T00 ERR ... Level = 37 DFT = +0.6982 VXC = -0.3651 S-X = -0.1349 S-C = -0.1270 GWA = +0.8014\r\n", "T00 ERR ... Level = 38 DFT = +0.7435 VXC = -0.3430 S-X = -0.1262 S-C = -0.0995 GWA = +0.8608\r\n", "T00 ERR ... Level = 39 DFT = +0.7524 VXC = -0.3732 S-X = -0.1224 S-C = -0.2008 GWA = +0.8023\r\n", "T00 ERR ... Level = 40 DFT = +0.7585 VXC = -0.4109 S-X = -0.1582 S-C = -0.1494 GWA = +0.8617\r\n", "T00 ERR ... Level = 41 DFT = +0.7855 VXC = -0.3747 S-X = -0.1214 S-C = -0.2595 GWA = +0.7793\r\n", "T00 ERR ... Level = 42 DFT = +0.8182 VXC = -0.4317 S-X = -0.1632 S-C = -0.1328 GWA = +0.9539\r\n", "T00 ERR ... Level = 43 DFT = +0.8384 VXC = -0.3738 S-X = -0.1155 S-C = -0.0344 GWA = +1.0623\r\n", "T00 ERR ... Level = 44 DFT = +0.8576 VXC = -0.3706 S-X = -0.1131 S-C = -0.2291 GWA = +0.8860\r\n", "T00 ERR ... Level = 45 DFT = +1.0060 VXC = -0.3989 S-X = -0.1294 S-C = -0.2481 GWA = +1.0274\r\n", "T00 ERR ... Level = 46 DFT = +1.0225 VXC = -0.4409 S-X = -0.1530 S-C = -0.2926 GWA = +1.0177\r\n", "T00 ERR ... Level = 47 DFT = +1.0431 VXC = -0.4126 S-X = -0.1364 S-C = -0.1337 GWA = +1.1855\r\n", "T00 ERR ... Level = 48 DFT = +1.0769 VXC = -0.4080 S-X = -0.1328 S-C = -0.2177 GWA = +1.1344\r\n", "T00 ERR ... Level = 49 DFT = +1.0797 VXC = -0.4072 S-X = -0.1327 S-C = -0.1026 GWA = +1.2515\r\n", "T00 ERR ... Level = 50 DFT = +1.2718 VXC = -0.3326 S-X = -0.0875 S-C = -0.1089 GWA = +1.4080\r\n", "T00 ERR ... Level = 51 DFT = +1.3626 VXC = -0.3464 S-X = -0.0950 S-C = -0.1415 GWA = +1.4725\r\n", "T00 ERR ... Level = 52 DFT = +1.4091 VXC = -0.3317 S-X = -0.0810 S-C = -0.1794 GWA = +1.4804\r\n", "T00 ERR ... Level = 53 DFT = +1.4354 VXC = -0.3729 S-X = -0.1223 S-C = -0.2214 GWA = +1.4646\r\n", "T00 ERR ... Level = 54 DFT = +1.6255 VXC = -0.3926 S-X = -0.1272 S-C = -0.0657 GWA = +1.8252\r\n", "T00 ERR ... Level = 55 DFT = +1.8646 VXC = -0.3876 S-X = -0.1147 S-C = -0.1442 GWA = +1.9932\r\n", "T00 ERR ... Level = 56 DFT = +1.9754 VXC = -0.3803 S-X = -0.1060 S-C = +0.2842 GWA = +2.5339" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:33 Calculated offdiagonal part of Sigma \r\n", "T00 ERR ... 2026-4-6 17:5:33 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -89.645783 DQP = -89.645854 \r\n", "T00 ERR ... Level = 1 PQP = -10.514949 DQP = -10.515127 \r\n", "T00 ERR ... Level = 2 PQP = -10.514930 DQP = -10.515044 \r\n", "T00 ERR ... Level = 3 PQP = -10.510685 DQP = -10.510879 \r\n", "T00 ERR ... Level = 4 PQP = -10.510348 DQP = -10.510452 \r\n", "T00 ERR ... Level = 5 PQP = -8.418801 DQP = -8.419096 \r\n", "T00 ERR ... Level = 6 PQP = -6.112590 DQP = -6.112606 \r\n", "T00 ERR ... Level = 7 PQP = -6.109565 DQP = -6.109566 \r\n", "T00 ERR ... Level = 8 PQP = -6.101344 DQP = -6.101369 \r\n", "T00 ERR ... Level = 9 PQP = -0.955639 DQP = -0.958832 \r\n", "T00 ERR ... Level = 10 PQP = -0.815637 DQP = -0.814354 \r\n", "T00 ERR ... Level = 11 PQP = -0.809305 DQP = -0.810952 \r\n", "T00 ERR ... Level = 12 PQP = -0.643712 DQP = -0.647974 \r\n", "T00 ERR ... Level = 13 PQP = -0.642347 DQP = -0.644653 \r\n", "T00 ERR ... Level = 14 PQP = -0.602778 DQP = -0.607144 \r\n", "T00 ERR ... Level = 15 PQP = -0.497201 DQP = -0.498673 \r\n", "T00 ERR ... Level = 16 PQP = -0.454594 DQP = -0.470302 \r\n", "T00 ERR ... Level = 17 PQP = -0.469160 DQP = -0.468718 \r\n", "T00 ERR ... Level = 18 PQP = -0.467652 DQP = -0.467584 \r\n", "T00 ERR ... Level = 19 PQP = -0.407862 DQP = -0.410237 \r\n", "T00 ERR ... Level = 20 PQP = -0.309525 DQP = -0.319573 \r\n", "T00 ERR ... HOMO = 21 PQP = -0.297913 DQP = -0.312254 \r\n", "T00 ERR ... LUMO = 22 PQP = +0.124683 DQP = +0.121178 \r\n", "T00 ERR ... Level = 23 PQP = +0.204237 DQP = +0.189924 \r\n", "T00 ERR ... Level = 24 PQP = +0.200921 DQP = +0.198844 \r\n", "T00 ERR ... Level = 25 PQP = +0.233888 DQP = +0.233159 \r\n", "T00 ERR ... Level = 26 PQP = +0.262968 DQP = +0.260063 \r\n", "T00 ERR ... Level = 27 PQP = +0.290455 DQP = +0.278215 \r\n", "T00 ERR ... Level = 28 PQP = +0.314517 DQP = +0.308495 \r\n", "T00 ERR ... Level = 29 PQP = +0.328255 DQP = +0.324997 \r\n", "T00 ERR ... Level = 30 PQP = +0.422416 DQP = +0.420959 \r\n", "T00 ERR ... Level = 31 PQP = +0.487304 DQP = +0.483887 \r\n", "T00 ERR ... Level = 32 PQP = +0.567875 DQP = +0.566949 \r\n", "T00 ERR ... Level = 33 PQP = +0.603673 DQP = +0.601631 \r\n", "T00 ERR ... Level = 34 PQP = +0.657810 DQP = +0.646245 \r\n", "T00 ERR ... Level = 35 PQP = +0.673114 DQP = +0.669084 \r\n", "T00 ERR ... Level = 36 PQP = +0.679951 DQP = +0.677372 \r\n", "T00 ERR ... Level = 37 PQP = +0.801366 DQP = +0.790151 \r\n", "T00 ERR ... Level = 38 PQP = +0.860806 DQP = +0.795163 \r\n", "T00 ERR ... Level = 39 PQP = +0.802339 DQP = +0.798302 \r\n", "T00 ERR ... Level = 40 PQP = +0.861748 DQP = +0.857307 \r\n", "T00 ERR ... Level = 41 PQP = +0.779332 DQP = +0.859827 \r\n", "T00 ERR ... Level = 42 PQP = +0.953895 DQP = +0.907853 \r\n", "T00 ERR ... Level = 43 PQP = +1.062262 DQP = +0.954454 \r\n", "T00 ERR ... Level = 44 PQP = +0.886020 DQP = +1.018216 \r\n", "T00 ERR ... Level = 45 PQP = +1.027370 DQP = +1.035318 \r\n", "T00 ERR ... Level = 46 PQP = +1.017739 DQP = +1.097116 \r\n", "T00 ERR ... Level = 47 PQP = +1.185545 DQP = +1.138979 \r\n", "T00 ERR ... Level = 48 PQP = +1.134406 DQP = +1.177206 \r\n", "T00 ERR ... Level = 49 PQP = +1.251514 DQP = +1.248033 \r\n", "T00 ERR ... Level = 50 PQP = +1.408050 DQP = +1.422093 \r\n", "T00 ERR ... Level = 51 PQP = +1.472498 DQP = +1.462196 \r\n", "T00 ERR ... Level = 52 PQP = +1.480416 DQP = +1.480888 \r\n", "T00 ERR ... Level = 53 PQP = +1.464573 DQP = +1.490489 \r\n", "T00 ERR ... Level = 54 PQP = +1.825233 DQP = +1.826942 \r\n", "T00 ERR ... Level = 55 PQP = +1.993209 DQP = +2.023483 \r\n", "T00 ERR ... Level = 56 PQP = +2.533894 DQP = +2.548182 \r\n", "T00 ERR ... 2026-4-6 17:5:33 Diagonalized QP Hamiltonian \r\n", "T00 ERR ... 2026-4-6 17:5:33 GW calculation took 0.390151196 seconds." ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:33 Setup Full triplet hamiltonian \r\n", "T00 ERR ... 2026-4-6 17:5:33 Davidson Solver using 4 threads.\r\n", "T00 ERR ... 2026-4-6 17:5:33 Tolerance : 0.0001\r\n", "T00 ERR ... 2026-4-6 17:5:33 DPR Correction\r\n", "T00 ERR ... 2026-4-6 17:5:33 Matrix size : 1540x1540" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:33 iter\tSearch Space\tNorm" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:34 0 400 \t 6.11e-02 \t 0.00% converged" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:36 1 510 \t 7.10e-03 \t 0.00% converged" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:39 2 620 \t 2.78e-04 \t 97.00% converged" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:41 3 623 \t 7.04e-05 \t 100.00% converged\r\n", "T00 ERR ... 2026-4-6 17:5:41 Davidson converged after 3 iterations.\r\n", "T00 ERR ... 2026-4-6 17:5:41-----------------------------------\r\n", "T00 ERR ... 2026-4-6 17:5:41- Davidson ran for 8.213375945secs.\r\n", "T00 ERR ... 2026-4-6 17:5:41-----------------------------------\r\n", "T00 ERR ... 2026-4-6 17:5:41 Solved BSE for triplets " ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +3.805577809677 eV lamdba = +325.84 nm = +12.4465 = -8.6409\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 95.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 2 Omega = +4.696239951259 eV lamdba = +264.04 nm = +12.1004 = -7.4042\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 94.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 3 Omega = +6.075231416891 eV lamdba = +204.11 nm = +14.0271 = -7.9518\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 85.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 4 Omega = +6.651193157861 eV lamdba = +186.43 nm = +14.1725 = -7.5214\r\n", "T00 ERR ... HOMO-1 -> LUMO+2 : 93.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 5 Omega = +7.119329671722 eV lamdba = +174.17 nm = +13.8286 = -6.7093\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 96.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 6 Omega = +7.253749185513 eV lamdba = +170.95 nm = +14.1593 = -6.9055\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 96.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 7 Omega = +7.693885389510 eV lamdba = +161.17 nm = +14.5794 = -6.8856\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 8 Omega = +8.360480529128 eV lamdba = +148.32 nm = +14.8860 = -6.5255\r\n", "T00 ERR ... HOMO-0 -> LUMO+3 : 66.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 9 Omega = +8.710501645564 eV lamdba = +142.36 nm = +15.7024 = -6.9919\r\n", "T00 ERR ... HOMO-5 -> LUMO+0 : 90.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 10 Omega = +8.808237759609 eV lamdba = +140.78 nm = +15.2704 = -6.4622\r\n", "T00 ERR ... HOMO-0 -> LUMO+4 : 59.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 11 Omega = +8.861877379189 eV lamdba = +139.93 nm = +15.7345 = -6.8727\r\n", "T00 ERR ... HOMO-1 -> LUMO+4 : 81.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 12 Omega = +8.931919093598 eV lamdba = +138.83 nm = +16.9651 = -8.0332\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 96.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 13 Omega = +9.155606271784 eV lamdba = +135.44 nm = +15.0615 = -5.9059\r\n", "T00 ERR ... HOMO-1 -> LUMO+3 : 81.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 14 Omega = +9.270515666110 eV lamdba = +133.76 nm = +16.2219 = -6.9514\r\n", "T00 ERR ... HOMO-3 -> LUMO+0 : 95.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 15 Omega = +9.312953591453 eV lamdba = +133.15 nm = +16.2998 = -6.9869\r\n", "T00 ERR ... HOMO-4 -> LUMO+0 : 80.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 16 Omega = +9.931249262320 eV lamdba = +124.86 nm = +17.1125 = -7.1812\r\n", "T00 ERR ... HOMO-6 -> LUMO+0 : 85.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 17 Omega = +9.951534791347 eV lamdba = +124.60 nm = +16.2184 = -6.2669\r\n", "T00 ERR ... HOMO-0 -> LUMO+5 : 85.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 18 Omega = +10.372398240556 eV lamdba = +119.55 nm = +16.6601 = -6.2877\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 76.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 19 Omega = +10.741130100133 eV lamdba = +115.44 nm = +17.3681 = -6.6270\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 20 Omega = +10.842638884260 eV lamdba = +114.36 nm = +16.8567 = -6.0140\r\n", "T00 ERR ... HOMO-0 -> LUMO+6 : 77.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 21 Omega = +10.843369423778 eV lamdba = +114.36 nm = +17.5426 = -6.6992\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 22 Omega = +10.870750821756 eV lamdba = +114.07 nm = +18.9005 = -8.0297\r\n", "T00 ERR ... HOMO-2 -> LUMO+4 : 54.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 23 Omega = +10.941869513713 eV lamdba = +113.33 nm = +17.8107 = -6.8688\r\n", "T00 ERR ... HOMO-5 -> LUMO+2 : 92.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 24 Omega = +10.956205443541 eV lamdba = +113.18 nm = +17.2421 = -6.2859\r\n", "T00 ERR ... HOMO-1 -> LUMO+5 : 50.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 25 Omega = +11.146213157760 eV lamdba = +111.25 nm = +18.4621 = -7.3159\r\n", "T00 ERR ... HOMO-4 -> LUMO+2 : 80.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 26 Omega = +11.282016334753 eV lamdba = +109.91 nm = +17.7992 = -6.5172\r\n", "T00 ERR ... HOMO-5 -> LUMO+1 : 75.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 27 Omega = +11.453620663390 eV lamdba = +108.26 nm = +17.1918 = -5.7382\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 28 Omega = +11.462861580966 eV lamdba = +108.18 nm = +18.9027 = -7.4398\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 57.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 29 Omega = +11.653308774835 eV lamdba = +106.41 nm = +20.0994 = -8.4461\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 30 Omega = +11.691485140950 eV lamdba = +106.06 nm = +18.9047 = -7.2132\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 31 Omega = +11.774997197296 eV lamdba = +105.31 nm = +17.3379 = -5.5629\r\n", "T00 ERR ... HOMO-1 -> LUMO+7 : 82.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 32 Omega = +11.933283286545 eV lamdba = +103.91 nm = +20.3388 = -8.4055\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 33 Omega = +12.073676008963 eV lamdba = +102.70 nm = +20.1346 = -8.0609\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 34 Omega = +12.198136831163 eV lamdba = +101.65 nm = +19.0734 = -6.8753\r\n", "T00 ERR ... HOMO-6 -> LUMO+2 : 71.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 35 Omega = +12.203067022404 eV lamdba = +101.61 nm = +19.7413 = -7.5383\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 36 Omega = +12.569939966635 eV lamdba = +98.65 nm = +19.4358 = -6.8658\r\n", "T00 ERR ... HOMO-6 -> LUMO+1 : 68.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 37 Omega = +12.665032246130 eV lamdba = +97.91 nm = +19.4996 = -6.8346\r\n", "T00 ERR ... HOMO-5 -> LUMO+4 : 71.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 38 Omega = +12.753545032066 eV lamdba = +97.23 nm = +20.3300 = -7.5765\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 39 Omega = +13.039304574588 eV lamdba = +95.10 nm = +19.6603 = -6.6210\r\n", "T00 ERR ... HOMO-0 -> LUMO+8 : 92.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 40 Omega = +13.102877128310 eV lamdba = +94.64 nm = +19.2974 = -6.1945\r\n", "T00 ERR ... HOMO-5 -> LUMO+3 : 52.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 41 Omega = +13.193562149332 eV lamdba = +93.99 nm = +20.5835 = -7.3899\r\n", "T00 ERR ... HOMO-4 -> LUMO+4 : 60.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 42 Omega = +13.416862479634 eV lamdba = +92.42 nm = +19.6979 = -6.2810\r\n", "T00 ERR ... HOMO-7 -> LUMO+0 : 81.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 43 Omega = +13.497976133926 eV lamdba = +91.87 nm = +19.4531 = -5.9551\r\n", "T00 ERR ... HOMO-2 -> LUMO+5 : 78.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 44 Omega = +13.585238847172 eV lamdba = +91.28 nm = +19.5370 = -5.9518\r\n", "T00 ERR ... HOMO-1 -> LUMO+8 : 50.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 45 Omega = +13.745468795183 eV lamdba = +90.21 nm = +20.6011 = -6.8557\r\n", "T00 ERR ... HOMO-3 -> LUMO+4 : 57.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 46 Omega = +14.033265417121 eV lamdba = +88.36 nm = +20.7763 = -6.7430\r\n", "T00 ERR ... HOMO-8 -> LUMO+0 : 88.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 47 Omega = +14.073478188973 eV lamdba = +88.11 nm = +20.4151 = -6.3416\r\n", "T00 ERR ... HOMO-6 -> LUMO+4 : 53.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 48 Omega = +14.135250619596 eV lamdba = +87.72 nm = +21.0078 = -6.8725\r\n", "T00 ERR ... HOMO-9 -> LUMO+0 : 89.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 49 Omega = +14.229813064936 eV lamdba = +87.14 nm = +20.8489 = -6.6191\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 50 Omega = +14.352345414140 eV lamdba = +86.40 nm = +20.1583 = -5.8060\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 51 Omega = +14.627822466255 eV lamdba = +84.77 nm = +20.3935 = -5.7657\r\n", "T00 ERR ... HOMO-5 -> LUMO+5 : 87.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 52 Omega = +14.732665239778 eV lamdba = +84.17 nm = +20.5907 = -5.8580\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 53 Omega = +14.750305773633 eV lamdba = +84.07 nm = +20.7196 = -5.9693\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 54 Omega = +14.798869286628 eV lamdba = +83.79 nm = +21.2237 = -6.4248\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 55 Omega = +14.975636136459 eV lamdba = +82.80 nm = +21.4023 = -6.4266\r\n", "T00 ERR ... HOMO-0 -> LUMO+9 : 91.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 56 Omega = +15.033771485780 eV lamdba = +82.48 nm = +21.7463 = -6.7125\r\n", "T00 ERR ... HOMO-7 -> LUMO+2 : 89.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 57 Omega = +15.218555291466 eV lamdba = +81.48 nm = +21.1969 = -5.9784\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 58 Omega = +15.284521170499 eV lamdba = +81.13 nm = +21.4316 = -6.1471\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 62.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 59 Omega = +15.501608162939 eV lamdba = +79.99 nm = +22.1246 = -6.6230\r\n", "T00 ERR ... HOMO-7 -> LUMO+1 : 64.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 60 Omega = +15.527177669181 eV lamdba = +79.86 nm = +21.1295 = -5.6024\r\n", "T00 ERR ... HOMO-5 -> LUMO+6 : 72.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 61 Omega = +15.664273075283 eV lamdba = +79.16 nm = +21.7939 = -6.1296\r\n", "T00 ERR ... HOMO-5 -> LUMO+7 : 62.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 62 Omega = +15.742723284001 eV lamdba = +78.77 nm = +21.7924 = -6.0497\r\n", "T00 ERR ... HOMO-4 -> LUMO+7 : 54.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 63 Omega = +15.765205877643 eV lamdba = +78.65 nm = +21.8292 = -6.0640\r\n", "T00 ERR ... HOMO-3 -> LUMO+7 : 59.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 64 Omega = +15.894484799953 eV lamdba = +78.01 nm = +22.8403 = -6.9458\r\n", "T00 ERR ... HOMO-2 -> LUMO+8 : 88.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 65 Omega = +15.969928244017 eV lamdba = +77.65 nm = +22.6706 = -6.7007\r\n", "T00 ERR ... HOMO-9 -> LUMO+2 : 66.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 66 Omega = +16.213750941835 eV lamdba = +76.48 nm = +22.9342 = -6.7204\r\n", "T00 ERR ... HOMO-8 -> LUMO+2 : 88.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 67 Omega = +16.343251850518 eV lamdba = +75.87 nm = +22.5036 = -6.1604\r\n", "T00 ERR ... HOMO-6 -> LUMO+7 : 63.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 68 Omega = +16.371219550408 eV lamdba = +75.74 nm = +23.0799 = -6.7087\r\n", "T00 ERR ... HOMO-9 -> LUMO+1 : 80.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 69 Omega = +16.587321851505 eV lamdba = +74.76 nm = +22.1843 = -5.5970\r\n", "T00 ERR ... HOMO-6 -> LUMO+6 : 63.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 70 Omega = +16.607701676096 eV lamdba = +74.66 nm = +24.1052 = -7.4975\r\n", "T00 ERR ... HOMO-1 -> LUMO+10 : 79.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 71 Omega = +16.624670598918 eV lamdba = +74.59 nm = +23.1232 = -6.4985\r\n", "T00 ERR ... HOMO-8 -> LUMO+1 : 87.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 72 Omega = +17.062201962579 eV lamdba = +72.68 nm = +24.0575 = -6.9953\r\n", "T00 ERR ... HOMO-5 -> LUMO+8 : 53.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 73 Omega = +17.081607245136 eV lamdba = +72.59 nm = +23.6662 = -6.5846\r\n", "T00 ERR ... HOMO-0 -> LUMO+10 : 94.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 74 Omega = +17.139871152918 eV lamdba = +72.35 nm = +23.6433 = -6.5035\r\n", "T00 ERR ... HOMO-7 -> LUMO+4 : 50.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 75 Omega = +17.248573607274 eV lamdba = +71.89 nm = +22.7299 = -5.4813\r\n", "T00 ERR ... HOMO-7 -> LUMO+3 : 66.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 76 Omega = +17.358218332571 eV lamdba = +71.44 nm = +24.3889 = -7.0307\r\n", "T00 ERR ... HOMO-4 -> LUMO+8 : 65.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 77 Omega = +17.398364281023 eV lamdba = +71.27 nm = +24.0923 = -6.6939\r\n", "T00 ERR ... HOMO-3 -> LUMO+8 : 64.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 78 Omega = +17.619048976369 eV lamdba = +70.38 nm = +24.6691 = -7.0500\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 79 Omega = +17.785105071620 eV lamdba = +69.72 nm = +24.5691 = -6.7840\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 80 Omega = +18.036965607395 eV lamdba = +68.75 nm = +24.3772 = -6.3402\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 81 Omega = +18.109770349304 eV lamdba = +68.47 nm = +24.3474 = -6.2376\r\n", "T00 ERR ... HOMO-0 -> LUMO+11 : 66.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 82 Omega = +18.192836947154 eV lamdba = +68.16 nm = +25.0983 = -6.9054\r\n", "T00 ERR ... HOMO-1 -> LUMO+11 : 51.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 83 Omega = +18.196198856730 eV lamdba = +68.15 nm = +24.4950 = -6.2988\r\n", "T00 ERR ... HOMO-2 -> LUMO+9 : 76.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 84 Omega = +18.201091487477 eV lamdba = +68.13 nm = +24.3999 = -6.1988\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 85 Omega = +18.408106079740 eV lamdba = +67.36 nm = +25.1746 = -6.7665\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 86 Omega = +18.445951917136 eV lamdba = +67.22 nm = +25.0498 = -6.6039\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 87 Omega = +18.562545013456 eV lamdba = +66.80 nm = +26.6808 = -8.1182\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 88 Omega = +18.575069216505 eV lamdba = +66.76 nm = +24.8260 = -6.2510\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 89 Omega = +18.649153143982 eV lamdba = +66.49 nm = +25.4921 = -6.8429\r\n", "T00 ERR ... HOMO-11 -> LUMO+0 : 94.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 90 Omega = +18.989760158404 eV lamdba = +65.30 nm = +24.9849 = -5.9951\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 91 Omega = +19.004887721760 eV lamdba = +65.25 nm = +25.1162 = -6.1114\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 92 Omega = +19.011672046145 eV lamdba = +65.22 nm = +25.7447 = -6.7330\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 93 Omega = +19.211133207739 eV lamdba = +64.55 nm = +25.8428 = -6.6316\r\n", "T00 ERR ... HOMO-5 -> LUMO+9 : 71.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 94 Omega = +19.360733920950 eV lamdba = +64.05 nm = +25.4593 = -6.0985\r\n", "T00 ERR ... HOMO-8 -> LUMO+5 : 60.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 95 Omega = +19.517818846904 eV lamdba = +63.53 nm = +26.2457 = -6.7279\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 96 Omega = +19.560164476889 eV lamdba = +63.39 nm = +26.2810 = -6.7209\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 97 Omega = +19.772455352538 eV lamdba = +62.71 nm = +25.6088 = -5.8363\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 98 Omega = +19.847289771605 eV lamdba = +62.48 nm = +26.8900 = -7.0427\r\n", "T00 ERR ... HOMO-0 -> LUMO+14 : 57.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 99 Omega = +19.864070893314 eV lamdba = +62.42 nm = +26.1488 = -6.2847\r\n", "T00 ERR ... HOMO-0 -> LUMO+12 : 96.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 100 Omega = +20.010597201665 eV lamdba = +61.97 nm = +26.9442 = -6.9336\r\n", "T00 ERR ... HOMO-1 -> LUMO+13 : 87.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-4-6 17:5:41 Setup Full singlet hamiltonian \r\n", "T00 ERR ... 2026-4-6 17:5:41 Davidson Solver using 4 threads.\r\n", "T00 ERR ... 2026-4-6 17:5:41 Tolerance : 0.0001\r\n", "T00 ERR ... 2026-4-6 17:5:41 DPR Correction\r\n", "T00 ERR ... 2026-4-6 17:5:41 Matrix size : 1540x1540" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:42 iter\tSearch Space\tNorm" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:43 0 400 \t 2.11e-01 \t 0.00% converged" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:45 1 510 \t 8.81e-03 \t 0.00% converged" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:47 2 620 \t 3.02e-04 \t 94.00% converged" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:50 3 626 \t 5.24e-05 \t 100.00% converged\r\n", "T00 ERR ... 2026-4-6 17:5:50 Davidson converged after 3 iterations.\r\n", "T00 ERR ... 2026-4-6 17:5:50-----------------------------------\r\n", "T00 ERR ... 2026-4-6 17:5:50- Davidson ran for 8.669596366secs.\r\n", "T00 ERR ... 2026-4-6 17:5:50-----------------------------------\r\n", "T00 ERR ... 2026-4-6 17:5:50 Solved BSE for singlets " ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +6.264211583726 eV lamdba = +197.95 nm = +12.4746 = +0.6214 = -6.8318\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.7031 dy = -0.1607 dz = +0.2947 |d|^2 = +0.6070 f = +0.0932\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 85.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +6.449819814679 eV lamdba = +192.25 nm = +12.6388 = +1.1574 = -7.3464\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0030 dy = -0.7100 dz = -0.3801 |d|^2 = +0.6485 f = +0.1025\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 95.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +7.590959762479 eV lamdba = +163.35 nm = +13.7766 = +0.3288 = -6.5145\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0037 dy = -0.0063 dz = +0.0119 |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 = +7.681602859946 eV lamdba = +161.42 nm = +14.0648 = +0.3745 = -6.7577\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 = +8.277305796449 eV lamdba = +149.81 nm = +14.6116 = +0.5050 = -6.8393\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1058 dy = +0.1054 dz = -0.1974 |d|^2 = +0.0613 f = +0.0124\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 95.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +8.359091072471 eV lamdba = +148.34 nm = +14.5446 = +1.0462 = -7.2317\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +1.0894 dy = -0.2482 dz = +0.4565 |d|^2 = +1.4567 f = +0.2983\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 79.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +8.566203307302 eV lamdba = +144.75 nm = +14.5646 = +0.8882 = -6.8866\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0017 dy = -0.6186 dz = -0.3310 |d|^2 = +0.4922 f = +0.1033\r\n", "T00 ERR ... HOMO-1 -> LUMO+2 : 93.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +8.847510699886 eV lamdba = +140.15 nm = +14.6678 = +0.2893 = -6.1096\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0001 dy = +0.0002 dz = -0.0000 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+3 : 88.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +9.080433106498 eV lamdba = +136.56 nm = +15.3333 = +0.1939 = -6.4467\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0004 dy = -0.0001 dz = -0.0002 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+4 : 86.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 10 Omega = +9.304976074928 eV lamdba = +133.26 nm = +14.8997 = +0.1243 = -5.7190\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0445 dy = +0.0441 dz = -0.0823 |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 = +9.600297421621 eV lamdba = +129.16 nm = +16.1547 = +0.2707 = -6.8251\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0376 dy = +0.0406 dz = -0.0763 |d|^2 = +0.0089 f = +0.0021\r\n", "T00 ERR ... HOMO-3 -> LUMO+0 : 90.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 12 Omega = +9.706884384383 eV lamdba = +127.74 nm = +15.8035 = +0.5310 = -6.6277\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0854 dy = -0.0868 dz = +0.1630 |d|^2 = +0.0414 f = +0.0098\r\n", "T00 ERR ... HOMO-1 -> LUMO+4 : 83.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 13 Omega = +9.707167882699 eV lamdba = +127.74 nm = +16.2454 = +0.3938 = -6.9319\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0302 dy = -0.0224 dz = +0.0411 |d|^2 = +0.0031 f = +0.0007\r\n", "T00 ERR ... HOMO-4 -> LUMO+0 : 79.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 14 Omega = +10.142877344869 eV lamdba = +122.25 nm = +16.4331 = +1.1592 = -7.4494\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4247 dy = +0.0966 dz = -0.1774 |d|^2 = +0.2212 f = +0.0550\r\n", "T00 ERR ... HOMO-5 -> LUMO+0 : 88.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 15 Omega = +10.346645677939 eV lamdba = +119.85 nm = +16.9270 = +0.3272 = -6.9075\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 : 75.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 16 Omega = +10.381989876959 eV lamdba = +119.44 nm = +16.0835 = +0.3180 = -6.0196\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0078 dy = -0.0070 dz = +0.0131 |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 = +10.532509841731 eV lamdba = +117.73 nm = +16.6671 = +0.1365 = -6.2711\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0024 dy = +0.0018 dz = +0.0022 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 69.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 18 Omega = +10.962812805293 eV lamdba = +113.11 nm = +16.3732 = +0.0439 = -5.4543\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0002 dy = -0.0025 dz = -0.0014 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+5 : 96.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 19 Omega = +11.006428983612 eV lamdba = +112.66 nm = +17.2087 = +1.1841 = -7.3864\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0036 dy = -0.8917 dz = -0.4768 |d|^2 = +1.0224 f = +0.2757\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 86.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 20 Omega = +11.154365075785 eV lamdba = +111.17 nm = +16.8801 = +0.1938 = -5.9195\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0178 dy = -0.0149 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 = +11.354732554827 eV lamdba = +109.21 nm = +18.0580 = +0.4005 = -7.1037\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 : 76.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 22 Omega = +11.436765367890 eV lamdba = +108.42 nm = +17.2437 = +0.3935 = -6.2004\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0001 dy = +0.0006 dz = +0.0005 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+7 : 75.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 23 Omega = +11.638203220089 eV lamdba = +106.55 nm = +17.8937 = +0.3355 = -6.5910\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0044 dy = -0.0005 dz = +0.0022 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-5 -> LUMO+1 : 91.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 24 Omega = +11.731784173624 eV lamdba = +105.70 nm = +17.2211 = +0.2545 = -5.7438\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0057 dy = -0.0046 dz = +0.0083 |d|^2 = +0.0001 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+6 : 73.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 25 Omega = +11.735405385227 eV lamdba = +105.66 nm = +18.1918 = +0.4071 = -6.8635\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0921 dy = +0.0853 dz = -0.1711 |d|^2 = +0.0450 f = +0.0129\r\n", "T00 ERR ... HOMO-4 -> LUMO+2 : 74.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 26 Omega = +11.995309304519 eV lamdba = +103.37 nm = +17.5214 = +0.2258 = -5.7519\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0825 dy = -0.0711 dz = +0.1568 |d|^2 = +0.0365 f = +0.0107\r\n", "T00 ERR ... HOMO-1 -> LUMO+7 : 86.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 27 Omega = +12.032888908479 eV lamdba = +103.05 nm = +18.3260 = +0.8039 = -7.0970\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0070 dy = +0.1862 dz = +0.0852 |d|^2 = +0.0420 f = +0.0124\r\n", "T00 ERR ... HOMO-5 -> LUMO+2 : 88.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 28 Omega = +12.050614854880 eV lamdba = +102.90 nm = +17.9128 = +0.3946 = -6.2568\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0545 dy = +0.0130 dz = -0.0233 |d|^2 = +0.0037 f = +0.0011\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 58.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 29 Omega = +12.370936917034 eV lamdba = +100.23 nm = +18.1245 = +0.3462 = -6.0998\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.3712 dy = -0.0845 dz = +0.1557 |d|^2 = +0.1691 f = +0.0513\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 30 Omega = +12.410096950636 eV lamdba = +99.92 nm = +18.4758 = +0.3075 = -6.3732\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0012 dy = +0.1348 dz = +0.0728 |d|^2 = +0.0235 f = +0.0071\r\n", "T00 ERR ... HOMO-3 -> LUMO+1 : 90.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 31 Omega = +12.529981211242 eV lamdba = +98.96 nm = +19.0208 = +0.2820 = -6.7728\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0322 dy = +0.0293 dz = -0.0570 |d|^2 = +0.0051 f = +0.0016\r\n", "T00 ERR ... HOMO-6 -> LUMO+2 : 83.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 32 Omega = +13.031116804443 eV lamdba = +95.16 nm = +19.0117 = +0.5665 = -6.5471\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8982 dy = -0.2054 dz = +0.3770 |d|^2 = +0.9911 f = +0.3164\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 33 Omega = +13.196512368698 eV lamdba = +93.96 nm = +19.0340 = +0.2796 = -6.1171\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0510 dy = +0.0298 dz = -0.0702 |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 = +13.218294886939 eV lamdba = +93.81 nm = +19.1139 = +0.9017 = -6.7973\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8638 dy = +0.1980 dz = -0.3643 |d|^2 = +0.9180 f = +0.2973\r\n", "T00 ERR ... HOMO-6 -> LUMO+1 : 51.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 35 Omega = +13.457170951164 eV lamdba = +92.14 nm = +19.4583 = +0.2954 = -6.2966\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0503 dy = +0.0276 dz = -0.0561 |d|^2 = +0.0064 f = +0.0021\r\n", "T00 ERR ... HOMO-5 -> LUMO+4 : 52.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 36 Omega = +13.490072556787 eV lamdba = +91.92 nm = +19.6583 = +0.3700 = -6.5383\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 = +13.528760033797 eV lamdba = +91.66 nm = +19.2256 = +0.4887 = -6.1856\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0009 dy = +0.1560 dz = +0.0835 |d|^2 = +0.0313 f = +0.0104\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 38 Omega = +13.587721513705 eV lamdba = +91.26 nm = +19.2772 = +0.7053 = -6.3947\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9299 dy = -0.2119 dz = +0.3902 |d|^2 = +1.0618 f = +0.3534\r\n", "T00 ERR ... HOMO-3 -> LUMO+3 : 90.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 39 Omega = +13.697460389873 eV lamdba = +90.53 nm = +19.8125 = +0.4022 = -6.5172\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 : 76.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 40 Omega = +13.815339989893 eV lamdba = +89.76 nm = +19.2515 = +0.3380 = -5.7742\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0019 dy = +0.1555 dz = +0.0825 |d|^2 = +0.0310 f = +0.0105\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 41 Omega = +13.838334684996 eV lamdba = +89.61 nm = +19.8422 = +0.2384 = -6.2423\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0080 dy = -0.0047 dz = -0.0224 |d|^2 = +0.0006 f = +0.0002\r\n", "T00 ERR ... HOMO-1 -> LUMO+8 : 84.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 42 Omega = +14.107233631658 eV lamdba = +87.90 nm = +20.0060 = +0.5216 = -6.4203\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9798 dy = -0.2244 dz = +0.4117 |d|^2 = +1.1798 f = +0.4078\r\n", "T00 ERR ... HOMO-3 -> LUMO+4 : 88.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 43 Omega = +14.230142716030 eV lamdba = +87.14 nm = +20.1735 = +0.7107 = -6.6541\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0037 dy = -0.9794 dz = -0.5225 |d|^2 = +1.2322 f = +0.4296\r\n", "T00 ERR ... HOMO-4 -> LUMO+4 : 81.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 44 Omega = +14.401115433299 eV lamdba = +86.10 nm = +20.3321 = +0.9164 = -6.8473\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0057 dy = +1.3382 dz = +0.7170 |d|^2 = +2.3048 f = +0.8132\r\n", "T00 ERR ... HOMO-6 -> LUMO+3 : 67.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 45 Omega = +14.596603193876 eV lamdba = +84.95 nm = +19.8760 = +0.2604 = -5.5398\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0022 dy = -0.3797 dz = -0.2037 |d|^2 = +0.1857 f = +0.0664\r\n", "T00 ERR ... HOMO-2 -> LUMO+6 : 75.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 46 Omega = +14.645964169236 eV lamdba = +84.66 nm = +20.8295 = +0.3045 = -6.4881\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 : 91.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 47 Omega = +14.765157497097 eV lamdba = +83.98 nm = +20.7541 = +0.5187 = -6.5076\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0066 dy = +0.5668 dz = +0.3059 |d|^2 = +0.4148 f = +0.1501\r\n", "T00 ERR ... HOMO-6 -> LUMO+4 : 64.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 48 Omega = +14.775149510154 eV lamdba = +83.92 nm = +20.1454 = +0.3161 = -5.6863\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5561 dy = -0.1319 dz = +0.2308 |d|^2 = +0.3799 f = +0.1375\r\n", "T00 ERR ... HOMO-2 -> LUMO+7 : 88.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 49 Omega = +14.808255983479 eV lamdba = +83.74 nm = +20.3383 = +0.1633 = -5.6933\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0190 dy = +0.0146 dz = -0.0034 |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 = +14.932004448528 eV lamdba = +83.04 nm = +21.0555 = +0.4264 = -6.5499\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1654 dy = +0.1644 dz = -0.3064 |d|^2 = +0.1483 f = +0.0542\r\n", "T00 ERR ... HOMO-8 -> LUMO+0 : 65.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 51 Omega = +15.193665736351 eV lamdba = +81.61 nm = +20.7692 = +0.4077 = -5.9833\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0015 dy = +0.3052 dz = +0.1640 |d|^2 = +0.1201 f = +0.0447\r\n", "T00 ERR ... HOMO-3 -> LUMO+5 : 83.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 52 Omega = +15.243611844461 eV lamdba = +81.35 nm = +20.8531 = +0.4300 = -6.0395\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4826 dy = -0.1098 dz = +0.2026 |d|^2 = +0.2860 f = +0.1068\r\n", "T00 ERR ... HOMO-4 -> LUMO+5 : 94.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 53 Omega = +15.352147003385 eV lamdba = +80.77 nm = +21.3483 = +0.4792 = -6.4754\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1459 dy = +0.1443 dz = -0.2689 |d|^2 = +0.1144 f = +0.0430\r\n", "T00 ERR ... HOMO-0 -> LUMO+9 : 70.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 54 Omega = +15.389146885136 eV lamdba = +80.58 nm = +21.6981 = +0.2614 = -6.5703\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0001 dy = -0.0177 dz = -0.0091 |d|^2 = +0.0004 f = +0.0001\r\n", "T00 ERR ... HOMO-7 -> LUMO+2 : 79.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 55 Omega = +15.488224023241 eV lamdba = +80.06 nm = +21.4252 = +0.8529 = -6.7898\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0049 dy = +1.2943 dz = +0.6914 |d|^2 = +2.1532 f = +0.8171\r\n", "T00 ERR ... HOMO-3 -> LUMO+6 : 81.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 56 Omega = +15.634345377179 eV lamdba = +79.31 nm = +21.3196 = +0.1662 = -5.8515\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0107 dy = +0.0152 dz = +0.0143 |d|^2 = +0.0005 f = +0.0002\r\n", "T00 ERR ... HOMO-5 -> LUMO+6 : 52.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 57 Omega = +15.766556722529 eV lamdba = +78.65 nm = +21.5431 = +0.4584 = -6.2349\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0245 dy = -0.0005 dz = -0.0137 |d|^2 = +0.0008 f = +0.0003\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 60.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 58 Omega = +15.833680766296 eV lamdba = +78.31 nm = +21.5466 = +0.6451 = -6.3580\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5754 dy = -0.1299 dz = +0.2400 |d|^2 = +0.4055 f = +0.1573\r\n", "T00 ERR ... HOMO-4 -> LUMO+6 : 70.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 59 Omega = +15.979375018967 eV lamdba = +77.60 nm = +21.3089 = +0.2475 = -5.5771\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1046 dy = +0.0889 dz = -0.2125 |d|^2 = +0.0640 f = +0.0251\r\n", "T00 ERR ... HOMO-5 -> LUMO+7 : 90.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 60 Omega = +16.183760160550 eV lamdba = +76.62 nm = +22.0589 = +0.7976 = -6.6728\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1729 dy = +0.0374 dz = -0.0705 |d|^2 = +0.0363 f = +0.0144\r\n", "T00 ERR ... HOMO-3 -> LUMO+7 : 54.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 61 Omega = +16.228851601055 eV lamdba = +76.41 nm = +22.0371 = +0.3745 = -6.1828\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0009 dy = +0.0825 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 = +16.245942492740 eV lamdba = +76.33 nm = +21.7581 = +0.5030 = -6.0152\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1810 dy = +0.0432 dz = -0.0768 |d|^2 = +0.0405 f = +0.0161\r\n", "T00 ERR ... HOMO-6 -> LUMO+5 : 66.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 63 Omega = +16.277283812444 eV lamdba = +76.18 nm = +22.0083 = +0.5922 = -6.3232\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0046 dy = +0.7966 dz = +0.4226 |d|^2 = +0.8131 f = +0.3243\r\n", "T00 ERR ... HOMO-4 -> LUMO+7 : 58.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 64 Omega = +16.682173343545 eV lamdba = +74.33 nm = +22.9053 = +0.4006 = -6.6237\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 = +16.792203441601 eV lamdba = +73.84 nm = +22.2107 = +0.2557 = -5.6741\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.7403 dy = -0.1695 dz = +0.3100 |d|^2 = +0.6729 f = +0.2768\r\n", "T00 ERR ... HOMO-6 -> LUMO+6 : 80.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 66 Omega = +16.956032031013 eV lamdba = +73.13 nm = +22.6573 = +0.3789 = -6.0802\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0016 dy = +0.0267 dz = +0.0148 |d|^2 = +0.0009 f = +0.0004\r\n", "T00 ERR ... HOMO-6 -> LUMO+7 : 64.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 67 Omega = +16.973906267534 eV lamdba = +73.05 nm = +22.7831 = +0.5098 = -6.3190\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6460 dy = -0.1470 dz = +0.2697 |d|^2 = +0.5117 f = +0.2128\r\n", "T00 ERR ... HOMO-2 -> LUMO+8 : 59.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 68 Omega = +17.207122774792 eV lamdba = +72.06 nm = +23.0516 = +0.4695 = -6.3140\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0014 dy = +0.0593 dz = +0.0339 |d|^2 = +0.0047 f = +0.0020\r\n", "T00 ERR ... HOMO-8 -> LUMO+1 : 76.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 69 Omega = +17.285238650740 eV lamdba = +71.74 nm = +23.2217 = +0.9935 = -6.9300\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1774 dy = -0.1777 dz = +0.3373 |d|^2 = +0.1768 f = +0.0749\r\n", "T00 ERR ... HOMO-9 -> LUMO+2 : 72.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 70 Omega = +17.334385139472 eV lamdba = +71.53 nm = +23.6183 = +0.2020 = -6.4859\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0003 dy = +0.0004 dz = -0.0006 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+10 : 97.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 71 Omega = +17.450597121659 eV lamdba = +71.06 nm = +22.8599 = +0.2423 = -5.6515\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4703 dy = -0.1072 dz = +0.1966 |d|^2 = +0.2713 f = +0.1160\r\n", "T00 ERR ... HOMO-7 -> LUMO+3 : 76.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 72 Omega = +17.506575318069 eV lamdba = +70.83 nm = +23.4278 = +0.5779 = -6.4991\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6565 dy = -0.1501 dz = +0.2752 |d|^2 = +0.5293 f = +0.2270\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 73 Omega = +17.657834570528 eV lamdba = +70.22 nm = +23.9668 = +0.4750 = -6.7840\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0197 dy = +0.0062 dz = -0.0330 |d|^2 = +0.0015 f = +0.0007\r\n", "T00 ERR ... HOMO-5 -> LUMO+8 : 67.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 74 Omega = +17.831219591663 eV lamdba = +69.54 nm = +23.8680 = +1.1225 = -7.1593\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4494 dy = +0.4500 dz = -0.8345 |d|^2 = +1.1008 f = +0.4809\r\n", "T00 ERR ... HOMO-1 -> LUMO+10 : 64.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 75 Omega = +18.021285803997 eV lamdba = +68.81 nm = +23.8685 = +1.1169 = -6.9641\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +1.0229 dy = -0.2331 dz = +0.4273 |d|^2 = +1.2833 f = +0.5666\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 76 Omega = +18.126565480456 eV lamdba = +68.41 nm = +24.4262 = +0.5421 = -6.8417\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0043 dy = -0.6938 dz = -0.3704 |d|^2 = +0.6187 f = +0.2747\r\n", "T00 ERR ... HOMO-4 -> LUMO+8 : 74.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 77 Omega = +18.279555631052 eV lamdba = +67.84 nm = +24.1653 = +0.5403 = -6.4260\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1561 dy = +0.0689 dz = -0.1341 |d|^2 = +0.0471 f = +0.0211\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 78 Omega = +18.283865331205 eV lamdba = +67.82 nm = +24.4144 = +0.2217 = -6.3522\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1779 dy = +0.1118 dz = -0.2323 |d|^2 = +0.0981 f = +0.0439\r\n", "T00 ERR ... HOMO-0 -> LUMO+11 : 75.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 79 Omega = +18.471437587166 eV lamdba = +67.13 nm = +24.1641 = +0.7617 = -6.4544\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1404 dy = +0.0312 dz = -0.0594 |d|^2 = +0.0242 f = +0.0110\r\n", "T00 ERR ... HOMO-8 -> LUMO+3 : 66.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 80 Omega = +18.501489421108 eV lamdba = +67.02 nm = +24.0078 = +0.3435 = -5.8498\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0023 dy = -0.0553 dz = -0.0284 |d|^2 = +0.0039 f = +0.0018\r\n", "T00 ERR ... HOMO-9 -> LUMO+3 : 76.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 81 Omega = +18.553033176637 eV lamdba = +66.84 nm = +24.9002 = +0.2396 = -6.5868\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0004 dy = -0.0006 dz = +0.0015 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+11 : 95.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 82 Omega = +18.556218888519 eV lamdba = +66.82 nm = +24.3740 = +0.2909 = -6.1087\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 : 75.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 83 Omega = +18.916707461286 eV lamdba = +65.55 nm = +24.8668 = +0.3756 = -6.3257\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0011 dy = -0.4147 dz = -0.2213 |d|^2 = +0.2210 f = +0.1024\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 84 Omega = +18.980743041417 eV lamdba = +65.33 nm = +24.7638 = +0.5799 = -6.3630\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5737 dy = +0.1298 dz = -0.2409 |d|^2 = +0.4040 f = +0.1879\r\n", "T00 ERR ... HOMO-8 -> LUMO+4 : 81.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 85 Omega = +19.037157708201 eV lamdba = +65.14 nm = +24.5113 = +0.2314 = -5.7055\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0018 dy = +0.4328 dz = +0.2320 |d|^2 = +0.2411 f = +0.1125\r\n", "T00 ERR ... HOMO-7 -> LUMO+5 : 68.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 86 Omega = +19.339040475254 eV lamdba = +64.12 nm = +25.6215 = +0.7313 = -7.0137\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0460 dy = +0.0447 dz = -0.0847 |d|^2 = +0.0113 f = +0.0054\r\n", "T00 ERR ... HOMO-11 -> LUMO+0 : 97.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 87 Omega = +19.376921862072 eV lamdba = +63.99 nm = +24.9608 = +0.5100 = -6.0939\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0009 dy = -0.2143 dz = -0.1147 |d|^2 = +0.0591 f = +0.0281\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 88 Omega = +19.388302050107 eV lamdba = +63.96 nm = +25.4773 = +1.0184 = -7.1073\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0008 dy = +0.0019 dz = +0.0014 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-10 -> LUMO+0 : 94.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 89 Omega = +19.430951569377 eV lamdba = +63.82 nm = +25.0604 = +0.5646 = -6.1941\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0018 dy = +0.5797 dz = +0.3100 |d|^2 = +0.4321 f = +0.2057\r\n", "T00 ERR ... HOMO-7 -> LUMO+6 : 69.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 90 Omega = +19.598323004539 eV lamdba = +63.27 nm = +25.6657 = +0.2687 = -6.3361\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0109 dy = -0.0007 dz = -0.0060 |d|^2 = +0.0002 f = +0.0001\r\n", "T00 ERR ... HOMO-5 -> LUMO+9 : 88.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 91 Omega = +19.739463341500 eV lamdba = +62.82 nm = +25.5646 = +0.5679 = -6.3930\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4902 dy = +0.1116 dz = -0.2059 |d|^2 = +0.2952 f = +0.1428\r\n", "T00 ERR ... HOMO-7 -> LUMO+7 : 53.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 92 Omega = +19.950681706687 eV lamdba = +62.15 nm = +25.8273 = +0.3182 = -6.1949\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0016 dy = +0.0273 dz = +0.0137 |d|^2 = +0.0009 f = +0.0005\r\n", "T00 ERR ... HOMO-0 -> LUMO+12 : 58.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 93 Omega = +19.984006002337 eV lamdba = +62.05 nm = +25.5232 = +0.2038 = -5.7430\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1065 dy = -0.0233 dz = +0.0452 |d|^2 = +0.0139 f = +0.0068\r\n", "T00 ERR ... HOMO-9 -> LUMO+5 : 59.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 94 Omega = +20.081469171019 eV lamdba = +61.75 nm = +25.9221 = +0.3686 = -6.2092\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0165 dy = -0.3726 dz = -0.2079 |d|^2 = +0.1823 f = +0.0897\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 95 Omega = +20.083340497004 eV lamdba = +61.74 nm = +26.4331 = +0.4895 = -6.8393\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.3753 dy = -0.1006 dz = +0.1492 |d|^2 = +0.1733 f = +0.0853\r\n", "T00 ERR ... HOMO-2 -> LUMO+10 : 70.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 96 Omega = +20.203827593593 eV lamdba = +61.37 nm = +26.1541 = +0.5278 = -6.4781\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0415 dy = +0.0101 dz = -0.0174 |d|^2 = +0.0021 f = +0.0011\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 97 Omega = +20.419545433908 eV lamdba = +60.73 nm = +26.7498 = +0.3174 = -6.6477\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1120 dy = -0.1104 dz = +0.2061 |d|^2 = +0.0672 f = +0.0336\r\n", "T00 ERR ... HOMO-1 -> LUMO+13 : 95.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 98 Omega = +20.508682856056 eV lamdba = +60.46 nm = +26.0099 = +0.6205 = -6.1218\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0025 dy = -0.6919 dz = -0.3708 |d|^2 = +0.6162 f = +0.3096\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 99 Omega = +20.514919069726 eV lamdba = +60.44 nm = +26.4588 = +0.1628 = -6.1068\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0009 dy = -0.0192 dz = -0.0107 |d|^2 = +0.0005 f = +0.0002\r\n", "T00 ERR ... HOMO-0 -> LUMO+13 : 81.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 100 Omega = +20.594055468091 eV lamdba = +60.21 nm = +26.6932 = +0.6503 = -6.7494\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1274 dy = -0.0296 dz = +0.0526 |d|^2 = +0.0199 f = +0.0100\r\n", "T00 ERR ... HOMO-1 -> LUMO+12 : 69.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-4-6 17:5:50 BSE calculation took 17.183501081 seconds.\r\n", "T00 ERR ... 2026-4-6 17:5:50 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 ... 2026-4-6 17:5:50 Evaluating staticregion 1\r\n", "T00 ERR ... 2026-4-6 17:5:50 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Next State is: s1\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Next job: ID = 1=> [50%] \r\n", "T00 ERR ... Initial state: s1\r\n", "T00 ERR ... Using overlap filter with threshold 0.8" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 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 ... 2026-4-6 17:5:50 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n", "T00 ERR ... 2026-4-6 17:5:50 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", "T00 ERR ... 2026-4-6 17:5:50 --Inter Region SCF Iteration 1 of 1\r\n", "T00 ERR ... 2026-4-6 17:5:50 Evaluating qmregion 0\r\n", "T00 ERR ... 2026-4-6 17:5:50 Evaluating interaction between qmregion 0 and staticregion 1\r\n", "T00 ERR ... Running DFT calculation\r\n", "T00 ERR ... 2026-4-6 17:5:50 Using 4 threads\r\n", "T00 ERR ... 2026-4-6 17:5:50 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", "T00 ERR ... S +9.4238 +6.1259 +8.2255\r\n", "T00 ERR ... C +8.4019 +7.4292 +8.3679\r\n", "T00 ERR ... C +7.2542 +7.2442 +7.6483\r\n", "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 ... 2026-4-6 17:5:50 Loaded DFT Basis Set 3-21G with 57 functions\r\n", "T00 ERR ... 2026-4-6 17:5:50 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", "T00 ERR ... 2026-4-6 17:5:50 Total number of electrons: 44 (charge=0, multiplicity=1, alpha=22, beta=22, docc=22, socc=0)\r\n", "T00 ERR ... 2026-4-6 17:5:50 Smallest value of AOOverlap matrix is 0.00446806469875\r\n", "T00 ERR ... 2026-4-6 17:5:50 Removed 0 basisfunction from inverse overlap matrix\r\n", "T00 ERR ... 2026-4-6 17:5:50 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", "T00 ERR ... \t\t ADIIS start: 0.8\r\n", "T00 ERR ... \t\t DIIS start: 0.002\r\n", "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 ... 2026-4-6 17:5:50 Setup invariant parts of Electron Repulsion integrals \r\n", "T00 ERR ... 2026-4-6 17:5:50 Constructed independent particle hamiltonian \r\n", "T00 ERR ... 2026-4-6 17:5:50 Nuclear Repulsion Energy is 206.268375\r\n", "T00 ERR ... 2026-4-6 17:5:50 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", "T00 ERR ... S +19.9384 +21.2191 +31.8282 +0.0544 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +20.1814 +18.3822 +30.5016 -0.2103 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +19.2431 +16.5358 +32.0461 -0.1503 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +17.5001 +16.4283 +35.8441 +0.1456 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +18.0681 +21.3472 +35.9703 +0.1845 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +20.9951 +18.1473 +28.6482 +0.1868 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +19.2147 +14.5535 +31.5568 +0.1459 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +22.0335 +20.1542 +41.4765 -0.1516 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +24.5937 +19.9804 +41.1755 -0.2050 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... S +25.4180 +17.2059 +39.9548 +0.0544 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +22.4578 +16.1682 +39.7901 -0.2103 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +20.7895 +17.9342 +40.6696 -0.1503 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +21.0903 +21.7964 +42.2403 +0.1456 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +25.9897 +21.3919 +41.6348 +0.1845 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +22.0255 +14.3148 +39.0618 +0.1868 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +18.7681 +17.6521 +40.7346 +0.1459 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +19.6078 +24.7292 +52.6320 -0.1516 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +17.8102 +23.8265 +51.0106 -0.2050 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... S +17.9392 +25.2838 +48.2309 +0.0544 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +20.3405 +27.1237 +49.0766 -0.2103 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +21.0815 +26.6494 +51.5058 -0.1503 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +19.8589 +24.0473 +54.5404 +0.1456 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +16.4375 +22.3660 +51.3779 +0.1845 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +21.1346 +28.4863 +47.7863 +0.1868 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +22.6095 +27.6321 +52.4382 +0.1459 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +13.7490 +21.8636 +57.0755 -0.1516 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +11.4881 +22.6596 +56.1111 -0.2050 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... S +10.5463 +20.8289 +53.7387 +0.0544 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +13.0627 +18.9570 +53.9144 -0.2103 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +14.6661 +19.7073 +55.7963 -0.1503 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +14.7065 +22.7824 +58.6276 +0.1456 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +10.3742 +24.2506 +56.7277 +0.1845 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +13.2959 +17.3766 +52.6495 +0.1868 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +16.4186 +18.7575 +56.2394 +0.1459 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +9.8084 +9.6993 -7.8205 -0.1516 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +12.3580 +10.1170 -7.8452 -0.2050 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... S +13.1603 +12.1731 -10.0803 +0.0544 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +10.2040 +12.5665 -11.0662 -0.2103 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +8.5538 +11.1258 -9.6962 -0.1503 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +8.8798 +8.4293 -6.5187 +0.1456 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +13.7584 +9.2792 -6.6249 +0.1845 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +9.7606 +13.8276 -12.6041 +0.1868 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +6.5380 +11.0918 -10.0204 +0.1459 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +18.5877 +16.1643 -12.6076 -0.1516 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +18.4913 +17.8258 -10.6313 -0.2050 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... S +20.4334 +20.2534 -11.0799 +0.0544 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +21.4437 +19.1954 -13.8596 -0.2103 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +20.3070 +16.9618 -14.4877 -0.1503 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... ... (2902 sites not displayed)\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:51 Filled DFT external multipole potential matrix\r\n", "T00 ERR ... 2026-4-6 17:5:51 Nuclei-external site interaction energy 0.0020705494\r\n", "T00 ERR ... 2026-4-6 17:5:51 Using hybrid functional with alpha=0.25" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:51 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", "T00 ERR ... 2026-4-6 17:5:51 Setup Initial Guess using: atom\r\n", "T00 ERR ... 2026-4-6 17:5:51 Calculating atom density for C" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:52 Calculating atom density for S" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:53 Calculating atom density for H" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:53 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-4-6 17:5:53 Iteration 1 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:54 Total Energy -550.114062319\r\n", "T00 ERR ... 2026-4-6 17:5:54 DIIs error 0.195205844126\r\n", "T00 ERR ... 2026-4-6 17:5:54 Delta Etot 0\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-4-6 17:5:54 Iteration 2 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:54 Total Energy -550.167041347\r\n", "T00 ERR ... 2026-4-6 17:5:54 DIIs error 0.123996319646\r\n", "T00 ERR ... 2026-4-6 17:5:54 Delta Etot -0.0529790284779\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-4-6 17:5:54 Iteration 3 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:54 Total Energy -550.194419124\r\n", "T00 ERR ... 2026-4-6 17:5:54 DIIs error 0.0822779623956\r\n", "T00 ERR ... 2026-4-6 17:5:54 Delta Etot -0.0273777765013\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-4-6 17:5:54 Iteration 4 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:54 Total Energy -550.249227445\r\n", "T00 ERR ... 2026-4-6 17:5:54 DIIs error 0.0155816724924\r\n", "T00 ERR ... 2026-4-6 17:5:54 Delta Etot -0.0548083214172\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-4-6 17:5:54 Iteration 5 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:54 Total Energy -550.249773994\r\n", "T00 ERR ... 2026-4-6 17:5:54 DIIs error 0.0133657669586\r\n", "T00 ERR ... 2026-4-6 17:5:54 Delta Etot -0.000546548914258\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-4-6 17:5:54 Iteration 6 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:54 Total Energy -550.251533479\r\n", "T00 ERR ... 2026-4-6 17:5:54 DIIs error 0.00303852881537\r\n", "T00 ERR ... 2026-4-6 17:5:54 Delta Etot -0.00175948509309\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-4-6 17:5:54 Iteration 7 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:54 Total Energy -550.251388355\r\n", "T00 ERR ... 2026-4-6 17:5:54 DIIs error 0.00425228054459\r\n", "T00 ERR ... 2026-4-6 17:5:54 Delta Etot 0.000145124004462\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-4-6 17:5:54 Iteration 8 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:55 Total Energy -550.251638951\r\n", "T00 ERR ... 2026-4-6 17:5:55 DIIs error 0.000843941444613\r\n", "T00 ERR ... 2026-4-6 17:5:55 Delta Etot -0.000250595822422\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-4-6 17:5:55 Iteration 9 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:55 Total Energy -550.251646291\r\n", "T00 ERR ... 2026-4-6 17:5:55 DIIs error 1.70511900066e-05\r\n", "T00 ERR ... 2026-4-6 17:5:55 Delta Etot -7.33981357826e-06\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-4-6 17:5:55 Iteration 10 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:55 Total Energy -550.251646293\r\n", "T00 ERR ... 2026-4-6 17:5:55 DIIs error 1.20439146901e-05\r\n", "T00 ERR ... 2026-4-6 17:5:55 Delta Etot -2.26452812058e-09\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-4-6 17:5:55 Iteration 11 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:55 Total Energy -550.251646294\r\n", "T00 ERR ... 2026-4-6 17:5:55 DIIs error 2.93933205952e-06\r\n", "T00 ERR ... 2026-4-6 17:5:55 Delta Etot -1.15937837109e-09\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-4-6 17:5:55 Iteration 12 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:55 Total Energy -550.251646295\r\n", "T00 ERR ... 2026-4-6 17:5:55 DIIs error 4.32279007696e-07\r\n", "T00 ERR ... 2026-4-6 17:5:55 Delta Etot -1.1527845345e-10\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-4-6 17:5:55 Iteration 13 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:55 Total Energy -550.251646295\r\n", "T00 ERR ... 2026-4-6 17:5:55 DIIs error 4.06608958261e-07\r\n", "T00 ERR ... 2026-4-6 17:5:55 Delta Etot -3.75166564481e-12\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-4-6 17:5:55 Iteration 14 of 100" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:55 Total Energy -550.251646295\r\n", "T00 ERR ... 2026-4-6 17:5:55 DIIs error 1.85494783664e-08\r\n", "T00 ERR ... 2026-4-6 17:5:55 Delta Etot -1.36424205266e-12\r\n", "T00 ERR ... 2026-4-6 17:5:55 Total Energy has converged to -1.36424205e-12[Ha] after 14 iterations. DIIS error is converged up to 1.85494784e-08\r\n", "T00 ERR ... 2026-4-6 17:5:55 Final Single Point Energy -550.251646295 Ha\r\n", "T00 ERR ... 2026-4-6 17:5:55 Final Local Exc contribution -36.7141805099 Ha\r\n", "T00 ERR ... 2026-4-6 17:5:55 Final Non Local Ex contribution -11.5452624669 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -88.9723078244\r\n", "T00 ERR ... 1 2 -10.2032400619\r\n", "T00 ERR ... 2 2 -10.2023544646\r\n", "T00 ERR ... 3 2 -10.1803336350\r\n", "T00 ERR ... 4 2 -10.1790632414\r\n", "T00 ERR ... 5 2 -7.9919568872\r\n", "T00 ERR ... 6 2 -5.9016303896\r\n", "T00 ERR ... 7 2 -5.8967177717\r\n", "T00 ERR ... 8 2 -5.8919200070\r\n", "T00 ERR ... 9 2 -0.9472522807\r\n", "T00 ERR ... 10 2 -0.7714496441\r\n", "T00 ERR ... 11 2 -0.7557864272\r\n", "T00 ERR ... 12 2 -0.5806225838\r\n", "T00 ERR ... 13 2 -0.5794325999\r\n", "T00 ERR ... 14 2 -0.5384359626\r\n", "T00 ERR ... 15 2 -0.4327963478\r\n", "T00 ERR ... 16 2 -0.4115911636\r\n", "T00 ERR ... 17 2 -0.4076589852\r\n", "T00 ERR ... 18 2 -0.4072282717\r\n", "T00 ERR ... 19 2 -0.3558393383\r\n", "T00 ERR ... 20 2 -0.2670710512\r\n", "T00 ERR ... 21 2 -0.2509345342\r\n", "T00 ERR ... 22 0 +0.0056571960\r\n", "T00 ERR ... 23 0 +0.0867531968\r\n", "T00 ERR ... 24 0 +0.0870268031\r\n", "T00 ERR ... 25 0 +0.1378037112\r\n", "T00 ERR ... 26 0 +0.1496892604\r\n", "T00 ERR ... 27 0 +0.1945517562\r\n", "T00 ERR ... 28 0 +0.2227581103\r\n", "T00 ERR ... 29 0 +0.2321638221\r\n", "T00 ERR ... 30 0 +0.3044052475\r\n", "T00 ERR ... 31 0 +0.3734546418\r\n", "T00 ERR ... 32 0 +0.4525747304\r\n", "T00 ERR ... 33 0 +0.4815504603\r\n", "T00 ERR ... 34 0 +0.5291839967\r\n", "T00 ERR ... 35 0 +0.5513239732\r\n", "T00 ERR ... 36 0 +0.5680135672\r\n", "T00 ERR ... 37 0 +0.7010333643\r\n", "T00 ERR ... 38 0 +0.7462432498\r\n", "T00 ERR ... 39 0 +0.7524932575\r\n", "T00 ERR ... 40 0 +0.7610971665\r\n", "T00 ERR ... 41 0 +0.7848198258\r\n", "T00 ERR ... 42 0 +0.8213619671\r\n", "T00 ERR ... 43 0 +0.8391557920\r\n", "T00 ERR ... 44 0 +0.8586635930\r\n", "T00 ERR ... 45 0 +1.0090351363\r\n", "T00 ERR ... 46 0 +1.0276061548\r\n", "T00 ERR ... 47 0 +1.0469153582\r\n", "T00 ERR ... 48 0 +1.0811167475\r\n", "T00 ERR ... 49 0 +1.0847244869\r\n", "T00 ERR ... 50 0 +1.2748601105\r\n", "T00 ERR ... 51 0 +1.3650909374\r\n", "T00 ERR ... 52 0 +1.4129245139\r\n", "T00 ERR ... 53 0 +1.4372408791\r\n", "T00 ERR ... 54 0 +1.6255836453\r\n", "T00 ERR ... 55 0 +1.8651641984\r\n", "T00 ERR ... 56 0 +1.9759184869\r\n", "T00 ERR ... 2026-4-6 17:5:55 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=-0.244286856465\r\n", "\t\t dy=0.0461309778119\r\n", "\t\t dz=-0.127185042719\r\n", "T00 ERR ... Writing result to temp.orb\r\n", "T00 ERR ... 2026-4-6 17:5:55 DFT calculation took 4.9987432 seconds.\r\n", "T00 ERR ... 2026-4-6 17:5:55 RPA level range [0:56]\r\n", "T00 ERR ... 2026-4-6 17:5:55 GW level range [0:56]\r\n", "T00 ERR ... 2026-4-6 17:5:55 BSE level range occ[0:21] virt[22:56]\r\n", "T00 ERR ... BSE type: full\r\n", "T00 ERR ... 2026-4-6 17:5:55 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", "T00 ERR ... Tasks: \r\n", "T00 ERR ... GW \r\n", "T00 ERR ... singlets \r\n", "T00 ERR ... triplets \r\n", "T00 ERR ... Sigma integration: ppm\r\n", "T00 ERR ... eta: 0.001\r\n", "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP full window half-width: 0.75\r\n", "T00 ERR ... QP dense spacing: 0.002\r\n", "T00 ERR ... QP adaptive shell width: 0.025\r\n", "T00 ERR ... QP adaptive shell count: 0\r\n", "T00 ERR ... QP root finder: bisection\r\n", "T00 ERR ... 2026-4-6 17:5:55 Using 4 threads\r\n", "T00 ERR ... 2026-4-6 17:5:55 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... 2026-4-6 17:5:55 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", "T00 ERR ... 3 C 8.4019 7.4292 8.3679\r\n", "T00 ERR ... 4 C 7.2542 7.2442 7.6483\r\n", "T00 ERR ... 5 H 6.4443 5.6423 6.3555\r\n", "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 ... 2026-4-6 17:5:55 DFT data was created by xtp\r\n", "T00 ERR ... 2026-4-6 17:5:55 Loaded DFT Basis Set 3-21G\r\n", "T00 ERR ... 2026-4-6 17:5:55 Filled DFT Basis of size 57\r\n", "T00 ERR ... 2026-4-6 17:5:55 Loaded Auxbasis Set aux-def2-svp" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:55 Filled Auxbasis of size 310\r\n", "T00 ERR ... 2026-4-6 17:5:55 Calculating Mmn (3-center-repulsion x orbitals) " ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:55 Calculated Mmn (3-center-repulsion x orbitals) " ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:55 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:56 Set hybrid exchange factor: 0.25\r\n", "T00 ERR ... 2026-4-6 17:5:56 Calculated exchange-correlation expectation values \r\n", "T00 ERR ... 2026-4-6 17:5:56 Calculated Hartree exchange contribution\r\n", "T00 ERR ... 2026-4-6 17:5:56 Scissor shifting DFT energies by: 0 Hrt" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\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 = +1.7640 GWA = -89.6465\r\n", "T00 ERR ... Level = 1 DFT = -10.2032 VXC = -1.7037 S-X = -2.6702 S-C = +0.6561 GWA = -10.5137\r\n", "T00 ERR ... Level = 2 DFT = -10.2024 VXC = -1.7037 S-X = -2.6703 S-C = +0.6558 GWA = -10.5131\r\n", "T00 ERR ... Level = 3 DFT = -10.1803 VXC = -1.7034 S-X = -2.6695 S-C = +0.6379 GWA = -10.5086\r\n", "T00 ERR ... Level = 4 DFT = -10.1791 VXC = -1.7038 S-X = -2.6706 S-C = +0.6378 GWA = -10.5080\r\n", "T00 ERR ... Level = 5 DFT = -7.9920 VXC = -1.5790 S-X = -2.5124 S-C = +0.5135 GWA = -8.4118\r\n", "T00 ERR ... Level = 6 DFT = -5.9016 VXC = -1.5781 S-X = -2.1975 S-C = +0.4097 GWA = -6.1114\r\n", "T00 ERR ... Level = 7 DFT = -5.8967 VXC = -1.5795 S-X = -2.2026 S-C = +0.4115 GWA = -6.1084\r\n", "T00 ERR ... Level = 8 DFT = -5.8919 VXC = -1.5816 S-X = -2.2056 S-C = +0.4157 GWA = -6.1002\r\n", "T00 ERR ... Level = 9 DFT = -0.9473 VXC = -0.4799 S-X = -0.7210 S-C = +0.2330 GWA = -0.9553\r\n", "T00 ERR ... Level = 10 DFT = -0.7714 VXC = -0.4803 S-X = -0.6937 S-C = +0.1704 GWA = -0.8145\r\n", "T00 ERR ... Level = 11 DFT = -0.7558 VXC = -0.4745 S-X = -0.6891 S-C = +0.1622 GWA = -0.8082\r\n", "T00 ERR ... Level = 12 DFT = -0.5806 VXC = -0.4482 S-X = -0.6076 S-C = +0.0985 GWA = -0.6415\r\n", "T00 ERR ... Level = 13 DFT = -0.5794 VXC = -0.4493 S-X = -0.6150 S-C = +0.1052 GWA = -0.6400\r\n", "T00 ERR ... Level = 14 DFT = -0.5384 VXC = -0.4240 S-X = -0.5776 S-C = +0.0927 GWA = -0.5993\r\n", "T00 ERR ... Level = 15 DFT = -0.4328 VXC = -0.4384 S-X = -0.5649 S-C = +0.0647 GWA = -0.4946\r\n", "T00 ERR ... Level = 16 DFT = -0.4116 VXC = -0.3868 S-X = -0.5023 S-C = +0.0723 GWA = -0.4548\r\n", "T00 ERR ... Level = 17 DFT = -0.4077 VXC = -0.4430 S-X = -0.5578 S-C = +0.0566 GWA = -0.4659\r\n", "T00 ERR ... Level = 18 DFT = -0.4072 VXC = -0.4460 S-X = -0.5653 S-C = +0.0613 GWA = -0.4652\r\n", "T00 ERR ... Level = 19 DFT = -0.3558 VXC = -0.4414 S-X = -0.5429 S-C = +0.0525 GWA = -0.4049\r\n", "T00 ERR ... Level = 20 DFT = -0.2671 VXC = -0.3973 S-X = -0.4664 S-C = +0.0271 GWA = -0.3090\r\n", "T00 ERR ... HOMO = 21 DFT = -0.2509 VXC = -0.3914 S-X = -0.4595 S-C = +0.0212 GWA = -0.2978\r\n", "T00 ERR ... LUMO = 22 DFT = +0.0057 VXC = -0.3946 S-X = -0.2490 S-C = -0.0259 GWA = +0.1254\r\n", "T00 ERR ... Level = 23 DFT = +0.0868 VXC = -0.3640 S-X = -0.1996 S-C = -0.0456 GWA = +0.2056\r\n", "T00 ERR ... Level = 24 DFT = +0.0870 VXC = -0.3765 S-X = -0.2055 S-C = -0.0542 GWA = +0.2038\r\n", "T00 ERR ... Level = 25 DFT = +0.1378 VXC = -0.2729 S-X = -0.1243 S-C = -0.0457 GWA = +0.2407\r\n", "T00 ERR ... Level = 26 DFT = +0.1497 VXC = -0.3467 S-X = -0.1814 S-C = -0.0482 GWA = +0.2669\r\n", "T00 ERR ... Level = 27 DFT = +0.1946 VXC = -0.2680 S-X = -0.1133 S-C = -0.0525 GWA = +0.2968\r\n", "T00 ERR ... Level = 28 DFT = +0.2228 VXC = -0.2808 S-X = -0.1246 S-C = -0.0568 GWA = +0.3222\r\n", "T00 ERR ... Level = 29 DFT = +0.2322 VXC = -0.2666 S-X = -0.1124 S-C = -0.0517 GWA = +0.3346\r\n", "T00 ERR ... Level = 30 DFT = +0.3044 VXC = -0.3264 S-X = -0.1543 S-C = -0.0498 GWA = +0.4267\r\n", "T00 ERR ... Level = 31 DFT = +0.3735 VXC = -0.3214 S-X = -0.1427 S-C = -0.0608 GWA = +0.4913\r\n", "T00 ERR ... Level = 32 DFT = +0.4526 VXC = -0.3243 S-X = -0.1428 S-C = -0.0673 GWA = +0.5667\r\n", "T00 ERR ... Level = 33 DFT = +0.4816 VXC = -0.3849 S-X = -0.1684 S-C = -0.0916 GWA = +0.6065\r\n", "T00 ERR ... Level = 34 DFT = +0.5292 VXC = -0.3415 S-X = -0.1426 S-C = -0.0720 GWA = +0.6561\r\n", "T00 ERR ... Level = 35 DFT = +0.5513 VXC = -0.3926 S-X = -0.1774 S-C = -0.0897 GWA = +0.6769\r\n", "T00 ERR ... Level = 36 DFT = +0.5680 VXC = -0.4080 S-X = -0.1807 S-C = -0.1130 GWA = +0.6823\r\n", "T00 ERR ... Level = 37 DFT = +0.7010 VXC = -0.3643 S-X = -0.1342 S-C = -0.1266 GWA = +0.8045\r\n", "T00 ERR ... Level = 38 DFT = +0.7462 VXC = -0.3435 S-X = -0.1266 S-C = -0.0989 GWA = +0.8643\r\n", "T00 ERR ... Level = 39 DFT = +0.7525 VXC = -0.3741 S-X = -0.1230 S-C = -0.2006 GWA = +0.8030\r\n", "T00 ERR ... Level = 40 DFT = +0.7611 VXC = -0.4105 S-X = -0.1578 S-C = -0.1470 GWA = +0.8668\r\n", "T00 ERR ... Level = 41 DFT = +0.7848 VXC = -0.3753 S-X = -0.1217 S-C = -0.2578 GWA = +0.7807\r\n", "T00 ERR ... Level = 42 DFT = +0.8214 VXC = -0.4308 S-X = -0.1626 S-C = -0.1320 GWA = +0.9576\r\n", "T00 ERR ... Level = 43 DFT = +0.8392 VXC = -0.3740 S-X = -0.1155 S-C = -0.1590 GWA = +0.9387\r\n", "T00 ERR ... Level = 44 DFT = +0.8587 VXC = -0.3709 S-X = -0.1131 S-C = -0.2285 GWA = +0.8879\r\n", "T00 ERR ... Level = 45 DFT = +1.0090 VXC = -0.3985 S-X = -0.1291 S-C = -0.1270 GWA = +1.1514\r\n", "T00 ERR ... Level = 46 DFT = +1.0276 VXC = -0.4396 S-X = -0.1525 S-C = -0.2918 GWA = +1.0229\r\n", "T00 ERR ... Level = 47 DFT = +1.0469 VXC = -0.4113 S-X = -0.1357 S-C = -0.3370 GWA = +0.9855\r\n", "T00 ERR ... Level = 48 DFT = +1.0811 VXC = -0.4075 S-X = -0.1327 S-C = -0.2728 GWA = +1.0831\r\n", "T00 ERR ... Level = 49 DFT = +1.0847 VXC = -0.4056 S-X = -0.1321 S-C = -0.1013 GWA = +1.2569\r\n", "T00 ERR ... Level = 50 DFT = +1.2749 VXC = -0.3326 S-X = -0.0875 S-C = -0.1072 GWA = +1.4128\r\n", "T00 ERR ... Level = 51 DFT = +1.3651 VXC = -0.3460 S-X = -0.0947 S-C = +0.0168 GWA = +1.6331\r\n", "T00 ERR ... Level = 52 DFT = +1.4129 VXC = -0.3314 S-X = -0.0809 S-C = -0.1788 GWA = +1.4847\r\n", "T00 ERR ... Level = 53 DFT = +1.4372 VXC = -0.3733 S-X = -0.1226 S-C = -0.2209 GWA = +1.4670\r\n", "T00 ERR ... Level = 54 DFT = +1.6256 VXC = -0.3929 S-X = -0.1275 S-C = -0.0612 GWA = +1.8298\r\n", "T00 ERR ... Level = 55 DFT = +1.8652 VXC = -0.3878 S-X = -0.1149 S-C = +0.3698 GWA = +2.5078\r\n", "T00 ERR ... Level = 56 DFT = +1.9759 VXC = -0.3805 S-X = -0.1061 S-C = -0.0419 GWA = +2.2084\r\n", "T00 ERR ... 2026-4-6 17:5:56 Calculated offdiagonal part of Sigma \r\n", "T00 ERR ... 2026-4-6 17:5:56 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -89.646529 DQP = -89.646594 \r\n", "T00 ERR ... Level = 1 PQP = -10.513717 DQP = -10.513917 \r\n", "T00 ERR ... Level = 2 PQP = -10.513130 DQP = -10.513304 \r\n", "T00 ERR ... Level = 3 PQP = -10.508560 DQP = -10.508985 \r\n", "T00 ERR ... Level = 4 PQP = -10.508049 DQP = -10.508101 \r\n", "T00 ERR ... Level = 5 PQP = -8.411816 DQP = -8.412090 \r\n", "T00 ERR ... Level = 6 PQP = -6.111422 DQP = -6.111455 \r\n", "T00 ERR ... Level = 7 PQP = -6.108365 DQP = -6.108358 \r\n", "T00 ERR ... Level = 8 PQP = -6.100213 DQP = -6.100216 \r\n", "T00 ERR ... Level = 9 PQP = -0.955318 DQP = -0.960347 \r\n", "T00 ERR ... Level = 10 PQP = -0.814459 DQP = -0.814795 \r\n", "T00 ERR ... Level = 11 PQP = -0.808179 DQP = -0.810618 \r\n", "T00 ERR ... Level = 12 PQP = -0.641544 DQP = -0.649317 \r\n", "T00 ERR ... Level = 13 PQP = -0.639956 DQP = -0.647897 \r\n", "T00 ERR ... Level = 14 PQP = -0.599328 DQP = -0.602092 \r\n", "T00 ERR ... Level = 15 PQP = -0.494596 DQP = -0.497107 \r\n", "T00 ERR ... Level = 16 PQP = -0.454808 DQP = -0.471585 \r\n", "T00 ERR ... Level = 17 PQP = -0.465872 DQP = -0.468413 \r\n", "T00 ERR ... Level = 18 PQP = -0.465174 DQP = -0.459773 \r\n", "T00 ERR ... Level = 19 PQP = -0.404882 DQP = -0.407515 \r\n", "T00 ERR ... Level = 20 PQP = -0.309028 DQP = -0.319601 \r\n", "T00 ERR ... HOMO = 21 PQP = -0.297820 DQP = -0.314214 \r\n", "T00 ERR ... LUMO = 22 PQP = +0.125424 DQP = +0.121672 \r\n", "T00 ERR ... Level = 23 PQP = +0.205555 DQP = +0.190853 \r\n", "T00 ERR ... Level = 24 PQP = +0.203849 DQP = +0.196052 \r\n", "T00 ERR ... Level = 25 PQP = +0.240731 DQP = +0.215306 \r\n", "T00 ERR ... Level = 26 PQP = +0.266855 DQP = +0.236891 \r\n", "T00 ERR ... Level = 27 PQP = +0.296765 DQP = +0.285262 \r\n", "T00 ERR ... Level = 28 PQP = +0.322173 DQP = +0.314869 \r\n", "T00 ERR ... Level = 29 PQP = +0.334649 DQP = +0.319781 \r\n", "T00 ERR ... Level = 30 PQP = +0.426714 DQP = +0.421442 \r\n", "T00 ERR ... Level = 31 PQP = +0.491313 DQP = +0.486676 \r\n", "T00 ERR ... Level = 32 PQP = +0.566721 DQP = +0.556739 \r\n", "T00 ERR ... Level = 33 PQP = +0.606465 DQP = +0.601050 \r\n", "T00 ERR ... Level = 34 PQP = +0.656123 DQP = +0.656322 \r\n", "T00 ERR ... Level = 35 PQP = +0.676870 DQP = +0.668994 \r\n", "T00 ERR ... Level = 36 PQP = +0.682305 DQP = +0.676866 \r\n", "T00 ERR ... Level = 37 PQP = +0.804466 DQP = +0.790534 \r\n", "T00 ERR ... Level = 38 PQP = +0.864344 DQP = +0.795539 \r\n", "T00 ERR ... Level = 39 PQP = +0.803015 DQP = +0.798832 \r\n", "T00 ERR ... Level = 40 PQP = +0.866802 DQP = +0.847287 \r\n", "T00 ERR ... Level = 41 PQP = +0.780691 DQP = +0.865176 \r\n", "T00 ERR ... Level = 42 PQP = +0.957566 DQP = +0.910157 \r\n", "T00 ERR ... Level = 43 PQP = +0.938706 DQP = +0.953047 \r\n", "T00 ERR ... Level = 44 PQP = +0.887908 DQP = +0.955345 \r\n", "T00 ERR ... Level = 45 PQP = +1.151379 DQP = +1.007271 \r\n", "T00 ERR ... Level = 46 PQP = +1.022938 DQP = +1.023388 \r\n", "T00 ERR ... Level = 47 PQP = +0.985475 DQP = +1.134137 \r\n", "T00 ERR ... Level = 48 PQP = +1.083141 DQP = +1.166060 \r\n", "T00 ERR ... Level = 49 PQP = +1.256946 DQP = +1.267906 \r\n", "T00 ERR ... Level = 50 PQP = +1.412839 DQP = +1.432230 \r\n", "T00 ERR ... Level = 51 PQP = +1.633133 DQP = +1.472866 \r\n", "T00 ERR ... Level = 52 PQP = +1.484666 DQP = +1.491773 \r\n", "T00 ERR ... Level = 53 PQP = +1.467047 DQP = +1.662201 \r\n", "T00 ERR ... Level = 54 PQP = +1.829834 DQP = +1.838358 \r\n", "T00 ERR ... Level = 55 PQP = +2.507812 DQP = +2.231378 \r\n", "T00 ERR ... Level = 56 PQP = +2.208415 DQP = +2.530901 \r\n", "T00 ERR ... 2026-4-6 17:5:56 Diagonalized QP Hamiltonian \r\n", "T00 ERR ... 2026-4-6 17:5:56 GW calculation took 0.37789215 seconds." ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:56 Setup Full triplet hamiltonian \r\n", "T00 ERR ... 2026-4-6 17:5:56 Davidson Solver using 4 threads.\r\n", "T00 ERR ... 2026-4-6 17:5:56 Tolerance : 0.0001\r\n", "T00 ERR ... 2026-4-6 17:5:56 DPR Correction\r\n", "T00 ERR ... 2026-4-6 17:5:56 Matrix size : 1540x1540" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:56 iter\tSearch Space\tNorm" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:57 0 400 \t 5.94e-02 \t 0.00% converged" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:5:59 1 510 \t 7.25e-03 \t 0.00% converged" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:6:1 2 620 \t 2.81e-04 \t 98.00% converged" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:6:4 3 622 \t 9.30e-05 \t 100.00% converged\r\n", "T00 ERR ... 2026-4-6 17:6:4 Davidson converged after 3 iterations.\r\n", "T00 ERR ... 2026-4-6 17:6:4-----------------------------------\r\n", "T00 ERR ... 2026-4-6 17:6:4- Davidson ran for 8.271431155secs.\r\n", "T00 ERR ... 2026-4-6 17:6:4-----------------------------------\r\n", "T00 ERR ... 2026-4-6 17:6:4 Solved BSE for triplets " ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +3.817939861653 eV lamdba = +324.78 nm = +12.4656 = -8.6477\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 95.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 2 Omega = +4.700538515734 eV lamdba = +263.80 nm = +12.1067 = -7.4062\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 95.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 3 Omega = +6.160396841776 eV lamdba = +201.29 nm = +14.1200 = -7.9597\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 62.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 4 Omega = +6.724258940890 eV lamdba = +184.41 nm = +14.2505 = -7.5263\r\n", "T00 ERR ... HOMO-1 -> LUMO+2 : 69.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 5 Omega = +7.131611135151 eV lamdba = +173.87 nm = +13.8515 = -6.7199\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 69.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 6 Omega = +7.260525099156 eV lamdba = +170.79 nm = +14.1683 = -6.9078\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 71.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 7 Omega = +7.631546052478 eV lamdba = +162.48 nm = +14.5165 = -6.8850\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 96.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 8 Omega = +8.431748897328 eV lamdba = +147.06 nm = +15.0732 = -6.6415\r\n", "T00 ERR ... HOMO-0 -> LUMO+3 : 63.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 9 Omega = +8.739013819301 eV lamdba = +141.89 nm = +15.7261 = -6.9871\r\n", "T00 ERR ... HOMO-5 -> LUMO+0 : 89.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 10 Omega = +8.868089043902 eV lamdba = +139.83 nm = +16.9035 = -8.0354\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 65.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 11 Omega = +8.895098471406 eV lamdba = +139.40 nm = +15.7563 = -6.8612\r\n", "T00 ERR ... HOMO-1 -> LUMO+4 : 71.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 12 Omega = +8.966277253901 eV lamdba = +138.30 nm = +15.4803 = -6.5140\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 13 Omega = +9.217918463865 eV lamdba = +134.52 nm = +16.1596 = -6.9417\r\n", "T00 ERR ... HOMO-3 -> LUMO+0 : 74.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 14 Omega = +9.269821648466 eV lamdba = +133.77 nm = +16.1315 = -6.8617\r\n", "T00 ERR ... HOMO-4 -> LUMO+0 : 60.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 15 Omega = +9.371201494157 eV lamdba = +132.32 nm = +15.3251 = -5.9539\r\n", "T00 ERR ... HOMO-1 -> LUMO+3 : 69.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 16 Omega = +9.884742877109 eV lamdba = +125.45 nm = +17.0628 = -7.1780\r\n", "T00 ERR ... HOMO-6 -> LUMO+0 : 88.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 17 Omega = +10.109851658088 eV lamdba = +122.65 nm = +16.3846 = -6.2748\r\n", "T00 ERR ... HOMO-0 -> LUMO+5 : 84.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 18 Omega = +10.365473921428 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 = +10.842105200984 eV lamdba = +114.37 nm = +18.8334 = -7.9913\r\n", "T00 ERR ... HOMO-2 -> LUMO+4 : 50.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 20 Omega = +10.875216137745 eV lamdba = +114.02 nm = +17.9250 = -7.0498\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 21 Omega = +10.898344287683 eV lamdba = +113.78 nm = +17.6568 = -6.7585\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 22 Omega = +11.003441976338 eV lamdba = +112.69 nm = +17.1332 = -6.1297\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 23 Omega = +11.042411075652 eV lamdba = +112.29 nm = +17.8648 = -6.8224\r\n", "T00 ERR ... HOMO-5 -> LUMO+2 : 69.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 24 Omega = +11.091037528775 eV lamdba = +111.80 nm = +17.2465 = -6.1554\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 25 Omega = +11.126331636029 eV lamdba = +111.45 nm = +18.3642 = -7.2378\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 26 Omega = +11.331360123407 eV lamdba = +109.43 nm = +17.6798 = -6.3484\r\n", "T00 ERR ... HOMO-5 -> LUMO+1 : 50.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 27 Omega = +11.507261709214 eV lamdba = +107.76 nm = +18.7044 = -7.1971\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 28 Omega = +11.616186935924 eV lamdba = +106.75 nm = +17.3419 = -5.7258\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 29 Omega = +11.700249722958 eV lamdba = +105.98 nm = +19.5486 = -7.8483\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 30 Omega = +11.710123296068 eV lamdba = +105.89 nm = +19.4584 = -7.7483\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 31 Omega = +11.945701009257 eV lamdba = +103.80 nm = +17.5179 = -5.5722\r\n", "T00 ERR ... HOMO-1 -> LUMO+7 : 82.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 32 Omega = +11.960379422178 eV lamdba = +103.68 nm = +20.5352 = -8.5748\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 33 Omega = +12.150599174384 eV lamdba = +102.05 nm = +20.0894 = -7.9388\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 34 Omega = +12.211171597497 eV lamdba = +101.55 nm = +19.1003 = -6.8891\r\n", "T00 ERR ... HOMO-6 -> LUMO+2 : 51.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 35 Omega = +12.252580076255 eV lamdba = +101.20 nm = +20.2668 = -8.0142\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 36 Omega = +12.530213500519 eV lamdba = +98.96 nm = +19.3561 = -6.8259\r\n", "T00 ERR ... HOMO-6 -> LUMO+1 : 52.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 37 Omega = +12.710450759384 eV lamdba = +97.56 nm = +19.5527 = -6.8423\r\n", "T00 ERR ... HOMO-5 -> LUMO+4 : 64.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 38 Omega = +12.846135602239 eV lamdba = +96.53 nm = +20.3931 = -7.5470\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 39 Omega = +13.147514606850 eV lamdba = +94.31 nm = +19.7776 = -6.6301\r\n", "T00 ERR ... HOMO-0 -> LUMO+8 : 92.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 40 Omega = +13.187861045682 eV lamdba = +94.03 nm = +20.6158 = -7.4280\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 41 Omega = +13.242195841152 eV lamdba = +93.64 nm = +19.6445 = -6.4023\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 42 Omega = +13.364153995138 eV lamdba = +92.79 nm = +19.6330 = -6.2688\r\n", "T00 ERR ... HOMO-7 -> LUMO+0 : 69.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 43 Omega = +13.573577368736 eV lamdba = +91.35 nm = +19.5474 = -5.9738\r\n", "T00 ERR ... HOMO-2 -> LUMO+5 : 77.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 44 Omega = +13.747415919615 eV lamdba = +90.20 nm = +19.6116 = -5.8642\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 45 Omega = +13.761679349742 eV lamdba = +90.11 nm = +20.6491 = -6.8875\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 46 Omega = +14.000656153850 eV lamdba = +88.57 nm = +20.7157 = -6.7150\r\n", "T00 ERR ... HOMO-8 -> LUMO+0 : 82.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 47 Omega = +14.072237793228 eV lamdba = +88.12 nm = +20.5641 = -6.4919\r\n", "T00 ERR ... HOMO-6 -> LUMO+4 : 57.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 48 Omega = +14.089493616741 eV lamdba = +88.01 nm = +20.9461 = -6.8566\r\n", "T00 ERR ... HOMO-9 -> LUMO+0 : 84.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 49 Omega = +14.330106353853 eV lamdba = +86.53 nm = +20.8970 = -6.5669\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 50 Omega = +14.446023152145 eV lamdba = +85.84 nm = +20.2228 = -5.7768\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 51 Omega = +14.789038210825 eV lamdba = +83.85 nm = +20.5844 = -5.7953\r\n", "T00 ERR ... HOMO-5 -> LUMO+5 : 85.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 52 Omega = +14.797939349375 eV lamdba = +83.80 nm = +20.6771 = -5.8792\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 53 Omega = +14.899796190828 eV lamdba = +83.22 nm = +20.7538 = -5.8540\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 54 Omega = +14.912524344941 eV lamdba = +83.15 nm = +21.5198 = -6.6072\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 55 Omega = +15.023655492361 eV lamdba = +82.54 nm = +21.7552 = -6.7316\r\n", "T00 ERR ... HOMO-7 -> LUMO+2 : 67.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 56 Omega = +15.097632660257 eV lamdba = +82.13 nm = +21.5105 = -6.4128\r\n", "T00 ERR ... HOMO-0 -> LUMO+9 : 90.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 57 Omega = +15.281473560100 eV lamdba = +81.14 nm = +21.2666 = -5.9852\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 58 Omega = +15.419098434404 eV lamdba = +80.42 nm = +21.6032 = -6.1841\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 72.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 59 Omega = +15.446209100488 eV lamdba = +80.28 nm = +22.0814 = -6.6352\r\n", "T00 ERR ... HOMO-7 -> LUMO+1 : 54.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 60 Omega = +15.702479769249 eV lamdba = +78.97 nm = +21.2996 = -5.5971\r\n", "T00 ERR ... HOMO-5 -> LUMO+6 : 76.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 61 Omega = +15.753935404962 eV lamdba = +78.71 nm = +21.8552 = -6.1012\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 62 Omega = +15.793704940985 eV lamdba = +78.51 nm = +22.3778 = -6.5841\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 63 Omega = +15.887309251075 eV lamdba = +78.05 nm = +21.9611 = -6.0738\r\n", "T00 ERR ... HOMO-4 -> LUMO+7 : 53.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 64 Omega = +15.927106160484 eV lamdba = +77.85 nm = +22.8383 = -6.9112\r\n", "T00 ERR ... HOMO-2 -> LUMO+8 : 84.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 65 Omega = +16.044226731023 eV lamdba = +77.29 nm = +22.3004 = -6.2561\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 66 Omega = +16.242296556957 eV lamdba = +76.34 nm = +22.9788 = -6.7365\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 67 Omega = +16.320716037451 eV lamdba = +75.98 nm = +23.0236 = -6.7029\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 68 Omega = +16.460150023769 eV lamdba = +75.33 nm = +22.6391 = -6.1790\r\n", "T00 ERR ... HOMO-6 -> LUMO+7 : 55.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 69 Omega = +16.573931826509 eV lamdba = +74.82 nm = +24.0424 = -7.4685\r\n", "T00 ERR ... HOMO-1 -> LUMO+10 : 80.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 70 Omega = +16.599318760972 eV lamdba = +74.70 nm = +23.0438 = -6.4444\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 71 Omega = +16.714631070331 eV lamdba = +74.19 nm = +22.3848 = -5.6701\r\n", "T00 ERR ... HOMO-6 -> LUMO+6 : 61.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 72 Omega = +17.038507141961 eV lamdba = +72.78 nm = +23.6236 = -6.5851\r\n", "T00 ERR ... HOMO-0 -> LUMO+10 : 94.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 73 Omega = +17.129076885688 eV lamdba = +72.39 nm = +23.5053 = -6.3762\r\n", "T00 ERR ... HOMO-7 -> LUMO+4 : 52.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 74 Omega = +17.161592452790 eV lamdba = +72.25 nm = +24.1440 = -6.9824\r\n", "T00 ERR ... HOMO-5 -> LUMO+8 : 55.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 75 Omega = +17.354154787757 eV lamdba = +71.45 nm = +23.3453 = -5.9911\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 76 Omega = +17.396556977754 eV lamdba = +71.28 nm = +24.2312 = -6.8346\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 77 Omega = +17.455503562911 eV lamdba = +71.04 nm = +23.9615 = -6.5060\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 78 Omega = +17.603386707672 eV lamdba = +70.44 nm = +24.6739 = -7.0705\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 79 Omega = +17.774232150213 eV lamdba = +69.76 nm = +24.6508 = -6.8766\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 80 Omega = +18.132885104504 eV lamdba = +68.38 nm = +24.5799 = -6.4470\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 81 Omega = +18.198184725267 eV lamdba = +68.14 nm = +24.4517 = -6.2535\r\n", "T00 ERR ... HOMO-0 -> LUMO+11 : 62.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 82 Omega = +18.215621942956 eV lamdba = +68.07 nm = +25.1586 = -6.9430\r\n", "T00 ERR ... HOMO-10 -> LUMO+0 : 51.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 83 Omega = +18.248450012635 eV lamdba = +67.95 nm = +24.4827 = -6.2343\r\n", "T00 ERR ... HOMO-2 -> LUMO+9 : 64.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 84 Omega = +18.311499636074 eV lamdba = +67.72 nm = +24.6722 = -6.3607\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 85 Omega = +18.436222293654 eV lamdba = +67.26 nm = +25.1389 = -6.7027\r\n", "T00 ERR ... HOMO-1 -> LUMO+11 : 57.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 86 Omega = +18.500730382439 eV lamdba = +67.02 nm = +26.2644 = -7.7637\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 87 Omega = +18.521857162336 eV lamdba = +66.95 nm = +25.2964 = -6.7745\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 88 Omega = +18.621992790890 eV lamdba = +66.59 nm = +24.8485 = -6.2265\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 89 Omega = +18.628877740085 eV lamdba = +66.56 nm = +25.4737 = -6.8448\r\n", "T00 ERR ... HOMO-11 -> LUMO+0 : 93.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 90 Omega = +19.002835691731 eV lamdba = +65.25 nm = +25.4963 = -6.4935\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 91 Omega = +19.071771268552 eV lamdba = +65.02 nm = +25.0847 = -6.0129\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 92 Omega = +19.121537924764 eV lamdba = +64.85 nm = +25.5023 = -6.3808\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 93 Omega = +19.322799307833 eV lamdba = +64.17 nm = +25.9883 = -6.6655\r\n", "T00 ERR ... HOMO-5 -> LUMO+9 : 68.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 94 Omega = +19.443317349402 eV lamdba = +63.78 nm = +25.7178 = -6.2745\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 95 Omega = +19.450627319588 eV lamdba = +63.75 nm = +26.4361 = -6.9855\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 96 Omega = +19.626657422344 eV lamdba = +63.18 nm = +25.8593 = -6.2327\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 97 Omega = +19.802691139147 eV lamdba = +62.62 nm = +26.1550 = -6.3524\r\n", "T00 ERR ... HOMO-0 -> LUMO+12 : 88.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 98 Omega = +19.849390541728 eV lamdba = +62.47 nm = +25.6872 = -5.8378\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 99 Omega = +19.892544366413 eV lamdba = +62.33 nm = +26.9055 = -7.0130\r\n", "T00 ERR ... HOMO-0 -> LUMO+14 : 51.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 100 Omega = +20.092430738477 eV lamdba = +61.71 nm = +27.0535 = -6.9611\r\n", "T00 ERR ... HOMO-1 -> LUMO+13 : 85.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-4-6 17:6:4 Setup Full singlet hamiltonian \r\n", "T00 ERR ... 2026-4-6 17:6:4 Davidson Solver using 4 threads.\r\n", "T00 ERR ... 2026-4-6 17:6:4 Tolerance : 0.0001\r\n", "T00 ERR ... 2026-4-6 17:6:4 DPR Correction\r\n", "T00 ERR ... 2026-4-6 17:6:4 Matrix size : 1540x1540" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:6:4 iter\tSearch Space\tNorm" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:6:6 0 400 \t 2.11e-01 \t 0.00% converged" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:6:7 1 510 \t 8.84e-03 \t 0.00% converged" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:6:10 2 620 \t 2.89e-04 \t 96.00% converged" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... 2026-4-6 17:6:13 3 624 \t 8.70e-05 \t 100.00% converged\r\n", "T00 ERR ... 2026-4-6 17:6:13 Davidson converged after 3 iterations.\r\n", "T00 ERR ... 2026-4-6 17:6:13-----------------------------------\r\n", "T00 ERR ... 2026-4-6 17:6:13- Davidson ran for 8.891183507secs.\r\n", "T00 ERR ... 2026-4-6 17:6:13-----------------------------------\r\n", "T00 ERR ... 2026-4-6 17:6:13 Solved BSE for singlets " ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +6.277237472020 eV lamdba = +197.54 nm = +12.4903 = +0.6282 = -6.8412\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.7165 dy = -0.1498 dz = +0.3085 |d|^2 = +0.6310 f = +0.0970\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 86.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +6.463188414574 eV lamdba = +191.86 nm = +12.6536 = +1.1602 = -7.3506\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0107 dy = +0.7139 dz = +0.3761 |d|^2 = +0.6513 f = +0.1031\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 95.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +7.603207714898 eV lamdba = +163.09 nm = +13.7958 = +0.3267 = -6.5193\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0391 dy = +0.0062 dz = +0.0029 |d|^2 = +0.0016 f = +0.0003\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 66.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +7.686090646618 eV lamdba = +161.33 nm = +14.0716 = +0.3739 = -6.7594\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0033 dy = -0.0172 dz = -0.0104 |d|^2 = +0.0004 f = +0.0001\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 67.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +8.213953056594 eV lamdba = +150.96 nm = +14.5502 = +0.5077 = -6.8439\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1022 dy = -0.1049 dz = +0.1980 |d|^2 = +0.0606 f = +0.0122\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 95.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +8.428208618423 eV lamdba = +147.12 nm = +14.6173 = +1.0260 = -7.2151\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +1.0736 dy = -0.2480 dz = +0.4485 |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 = +8.640668341862 eV lamdba = +143.51 nm = +14.6429 = +0.8884 = -6.8906\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0085 dy = +0.5994 dz = +0.3216 |d|^2 = +0.4628 f = +0.0980\r\n", "T00 ERR ... HOMO-1 -> LUMO+2 : 63.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +8.950119064406 eV lamdba = +138.55 nm = +14.9646 = +0.3385 = -6.3530\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 : 72.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +9.224806370274 eV lamdba = +134.42 nm = +15.3563 = +0.1236 = -6.2551\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0029 dy = +0.0030 dz = +0.0033 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+4 : 67.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 10 Omega = +9.438723819531 eV lamdba = +131.37 nm = +15.1599 = +0.1724 = -5.8936\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0555 dy = -0.0533 dz = +0.0905 |d|^2 = +0.0141 f = +0.0033\r\n", "T00 ERR ... HOMO-1 -> LUMO+3 : 85.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 11 Omega = +9.562953115596 eV lamdba = +129.67 nm = +16.1004 = +0.2928 = -6.8302\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0528 dy = +0.0689 dz = -0.1254 |d|^2 = +0.0233 f = +0.0055\r\n", "T00 ERR ... HOMO-3 -> LUMO+0 : 70.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 12 Omega = +9.650362138746 eV lamdba = +128.49 nm = +16.1785 = +0.4040 = -6.9322\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 = +9.807351997679 eV lamdba = +126.44 nm = +15.7932 = +0.4798 = -6.4656\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0701 dy = +0.0726 dz = -0.1321 |d|^2 = +0.0276 f = +0.0066\r\n", "T00 ERR ... HOMO-1 -> LUMO+4 : 88.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 14 Omega = +10.164491238992 eV lamdba = +121.99 nm = +16.4605 = +1.1616 = -7.4576\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4311 dy = +0.0919 dz = -0.1783 |d|^2 = +0.2261 f = +0.0563\r\n", "T00 ERR ... HOMO-5 -> LUMO+0 : 87.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 15 Omega = +10.306417517948 eV lamdba = +120.31 nm = +16.9203 = +0.3488 = -6.9627\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0113 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 = +10.516351723109 eV lamdba = +117.91 nm = +16.6209 = +0.1299 = -6.2345\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0025 dy = +0.0421 dz = +0.0186 |d|^2 = +0.0021 f = +0.0005\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 57.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 17 Omega = +10.537720884934 eV lamdba = +117.67 nm = +16.2563 = +0.3074 = -6.0260\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0035 dy = -0.0144 dz = +0.0049 |d|^2 = +0.0002 f = +0.0001\r\n", "T00 ERR ... HOMO-0 -> LUMO+5 : 90.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 18 Omega = +10.951738830834 eV lamdba = +113.22 nm = +17.1528 = +1.1849 = -7.3859\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0072 dy = +0.8963 dz = +0.4816 |d|^2 = +1.0353 f = +0.2778\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 65.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 19 Omega = +11.109764297030 eV lamdba = +111.61 nm = +16.5444 = +0.0519 = -5.4865\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0024 dy = -0.0028 dz = +0.0119 |d|^2 = +0.0002 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+5 : 95.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 20 Omega = +11.322810576621 eV lamdba = +109.51 nm = +17.1874 = +0.2004 = -6.0650\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0267 dy = -0.0278 dz = +0.0650 |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 = +11.394549168038 eV lamdba = +108.82 nm = +18.2518 = +0.4274 = -7.2847\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0027 dy = -0.0199 dz = -0.0130 |d|^2 = +0.0006 f = +0.0002\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 22 Omega = +11.605328798963 eV lamdba = +106.85 nm = +17.3158 = +0.3575 = -6.0680\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0145 dy = -0.0185 dz = +0.0253 |d|^2 = +0.0012 f = +0.0003\r\n", "T00 ERR ... HOMO-0 -> LUMO+7 : 80.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 23 Omega = +11.662950958293 eV lamdba = +106.32 nm = +17.9563 = +0.3447 = -6.6381\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 = +11.756875309940 eV lamdba = +105.47 nm = +18.1391 = +0.4426 = -6.8249\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0833 dy = -0.0942 dz = +0.1888 |d|^2 = +0.0514 f = +0.0148\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 25 Omega = +11.901158867801 eV lamdba = +104.19 nm = +17.3303 = +0.2552 = -5.6844\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0151 dy = -0.0237 dz = +0.0267 |d|^2 = +0.0015 f = +0.0004\r\n", "T00 ERR ... HOMO-1 -> LUMO+6 : 79.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 26 Omega = +12.036805190017 eV lamdba = +103.02 nm = +18.0255 = +0.4443 = -6.4330\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0125 dy = +0.0147 dz = -0.0024 |d|^2 = +0.0004 f = +0.0001\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 53.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 27 Omega = +12.112687760315 eV lamdba = +102.37 nm = +18.4087 = +0.7539 = -7.0499\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0008 dy = +0.1616 dz = +0.0998 |d|^2 = +0.0361 f = +0.0107\r\n", "T00 ERR ... HOMO-5 -> LUMO+2 : 55.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 28 Omega = +12.147610797195 eV lamdba = +102.08 nm = +17.6399 = +0.1942 = -5.6865\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0617 dy = +0.0859 dz = -0.1201 |d|^2 = +0.0256 f = +0.0076\r\n", "T00 ERR ... HOMO-1 -> LUMO+7 : 90.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 29 Omega = +12.370028985077 eV lamdba = +100.24 nm = +18.4378 = +0.3382 = -6.4060\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0169 dy = -0.1296 dz = -0.0782 |d|^2 = +0.0232 f = +0.0070\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 30 Omega = +12.443632383248 eV lamdba = +99.65 nm = +18.1242 = +0.3009 = -5.9814\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.2052 dy = -0.0527 dz = +0.0843 |d|^2 = +0.0520 f = +0.0159\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 31 Omega = +12.548555354890 eV lamdba = +98.82 nm = +19.0420 = +0.2881 = -6.7816\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0165 dy = -0.0300 dz = +0.0643 |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 = +12.976174545918 eV lamdba = +95.56 nm = +18.9764 = +0.5348 = -6.5350\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8840 dy = +0.1993 dz = -0.3726 |d|^2 = +0.9600 f = +0.3052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 33 Omega = +13.206448177732 eV lamdba = +93.89 nm = +19.0335 = +0.9568 = -6.7838\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +1.0313 dy = -0.2498 dz = +0.4235 |d|^2 = +1.3054 f = +0.4224\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 34 Omega = +13.275114714681 eV lamdba = +93.41 nm = +19.3089 = +0.3479 = -6.3818\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0379 dy = -0.0227 dz = +0.0966 |d|^2 = +0.0113 f = +0.0037\r\n", "T00 ERR ... HOMO-5 -> LUMO+3 : 54.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 35 Omega = +13.560020841594 eV lamdba = +91.45 nm = +19.5226 = +0.1773 = -6.1399\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0078 dy = -0.0339 dz = +0.1204 |d|^2 = +0.0157 f = +0.0052\r\n", "T00 ERR ... HOMO-7 -> LUMO+0 : 57.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 36 Omega = +13.597344669025 eV lamdba = +91.19 nm = +19.7731 = +0.3688 = -6.5445\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0059 dy = -0.0120 dz = -0.0003 |d|^2 = +0.0002 f = +0.0001\r\n", "T00 ERR ... HOMO-0 -> LUMO+8 : 97.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 37 Omega = +13.607259880481 eV lamdba = +91.13 nm = +19.3205 = +0.4721 = -6.1854\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0804 dy = -0.2670 dz = -0.0809 |d|^2 = +0.0843 f = +0.0281\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 38 Omega = +13.692272387071 eV lamdba = +90.56 nm = +19.4286 = +0.6064 = -6.3428\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6690 dy = -0.0805 dz = +0.2466 |d|^2 = +0.5148 f = +0.1727\r\n", "T00 ERR ... HOMO-3 -> LUMO+3 : 66.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 39 Omega = +13.705590323545 eV lamdba = +90.47 nm = +19.7453 = +0.4846 = -6.5243\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0136 dy = -0.0937 dz = +0.2307 |d|^2 = +0.0622 f = +0.0209\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 40 Omega = +13.888217746113 eV lamdba = +89.28 nm = +19.3552 = +0.2944 = -5.7614\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0102 dy = +0.2702 dz = +0.1350 |d|^2 = +0.0913 f = +0.0311\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 41 Omega = +13.958347281643 eV lamdba = +88.84 nm = +19.8869 = +0.2087 = -6.1372\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0370 dy = +0.0147 dz = +0.0091 |d|^2 = +0.0017 f = +0.0006\r\n", "T00 ERR ... HOMO-1 -> LUMO+8 : 76.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 42 Omega = +14.136980867380 eV lamdba = +87.71 nm = +20.0558 = +0.5871 = -6.5059\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +1.0760 dy = -0.2201 dz = +0.4703 |d|^2 = +1.4275 f = +0.4944\r\n", "T00 ERR ... HOMO-3 -> LUMO+4 : 65.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 43 Omega = +14.263814920418 eV lamdba = +86.93 nm = +20.1825 = +0.7246 = -6.6433\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0595 dy = +0.7682 dz = +0.4396 |d|^2 = +0.7868 f = +0.2750\r\n", "T00 ERR ... HOMO-4 -> LUMO+4 : 62.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 44 Omega = +14.426026695349 eV lamdba = +85.96 nm = +20.4878 = +0.9299 = -6.9917\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0422 dy = +1.3789 dz = +0.7557 |d|^2 = +2.4741 f = +0.8744\r\n", "T00 ERR ... HOMO-6 -> LUMO+3 : 60.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 45 Omega = +14.592853549045 eV lamdba = +84.97 nm = +20.8169 = +0.3344 = -6.5584\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0202 dy = +0.0146 dz = -0.0139 |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 = +14.691430345855 eV lamdba = +84.40 nm = +19.9723 = +0.2327 = -5.5136\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0639 dy = +0.2501 dz = +0.0976 |d|^2 = +0.0762 f = +0.0274\r\n", "T00 ERR ... HOMO-2 -> LUMO+6 : 78.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 47 Omega = +14.863064852136 eV lamdba = +83.43 nm = +20.7720 = +0.6304 = -6.5393\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0519 dy = -0.8133 dz = -0.3944 |d|^2 = +0.8198 f = +0.2985\r\n", "T00 ERR ... HOMO-6 -> LUMO+4 : 53.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 48 Omega = +14.880130330943 eV lamdba = +83.33 nm = +20.2734 = +0.3243 = -5.7176\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5625 dy = +0.0165 dz = -0.3036 |d|^2 = +0.4089 f = +0.1491\r\n", "T00 ERR ... HOMO-2 -> LUMO+7 : 83.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 49 Omega = +14.928606369523 eV lamdba = +83.06 nm = +20.9593 = +0.4801 = -6.5108\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1771 dy = +0.1688 dz = -0.3312 |d|^2 = +0.1695 f = +0.0620\r\n", "T00 ERR ... HOMO-8 -> LUMO+0 : 53.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 50 Omega = +14.974642739683 eV lamdba = +82.81 nm = +20.5364 = +0.1888 = -5.7506\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0826 dy = -0.0419 dz = +0.1282 |d|^2 = +0.0250 f = +0.0092\r\n", "T00 ERR ... HOMO-5 -> LUMO+5 : 85.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 51 Omega = +15.305111507510 eV lamdba = +81.02 nm = +20.8811 = +0.4107 = -5.9867\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1052 dy = +0.3706 dz = +0.1397 |d|^2 = +0.1680 f = +0.0630\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 52 Omega = +15.317003575590 eV lamdba = +80.96 nm = +20.9112 = +0.3854 = -5.9795\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4544 dy = -0.0112 dz = +0.2406 |d|^2 = +0.2646 f = +0.0993\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 53 Omega = +15.407624556181 eV lamdba = +80.48 nm = +21.8081 = +0.3375 = -6.7380\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0134 dy = -0.0022 dz = +0.0533 |d|^2 = +0.0030 f = +0.0011\r\n", "T00 ERR ... HOMO-7 -> LUMO+2 : 64.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 54 Omega = +15.438914830241 eV lamdba = +80.32 nm = +21.4746 = +0.4073 = -6.4430\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1185 dy = +0.1282 dz = -0.2210 |d|^2 = +0.0793 f = +0.0300\r\n", "T00 ERR ... HOMO-0 -> LUMO+9 : 77.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 55 Omega = +15.616964683305 eV lamdba = +79.40 nm = +21.5722 = +0.8464 = -6.8016\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0883 dy = +1.2543 dz = +0.6218 |d|^2 = +1.9678 f = +0.7529\r\n", "T00 ERR ... HOMO-3 -> LUMO+6 : 55.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 56 Omega = +15.777274848667 eV lamdba = +78.59 nm = +21.5847 = +0.1566 = -5.9640\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0177 dy = -0.0564 dz = -0.0172 |d|^2 = +0.0038 f = +0.0015\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 65.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 57 Omega = +15.903218256677 eV lamdba = +77.97 nm = +21.4776 = +0.4112 = -5.9856\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1657 dy = -0.0062 dz = +0.0354 |d|^2 = +0.0287 f = +0.0112\r\n", "T00 ERR ... HOMO-5 -> LUMO+6 : 53.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 58 Omega = +15.928333675735 eV lamdba = +77.85 nm = +21.6426 = +0.6430 = -6.3573\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5469 dy = +0.1618 dz = -0.2220 |d|^2 = +0.3745 f = +0.1461\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 59 Omega = +16.159610687289 eV lamdba = +76.73 nm = +21.5924 = +0.2692 = -5.7020\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0548 dy = +0.2127 dz = -0.1132 |d|^2 = +0.0611 f = +0.0242\r\n", "T00 ERR ... HOMO-5 -> LUMO+7 : 73.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 60 Omega = +16.165291061388 eV lamdba = +76.71 nm = +21.9053 = +0.4505 = -6.1905\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0785 dy = +0.3299 dz = +0.2577 |d|^2 = +0.1814 f = +0.0718\r\n", "T00 ERR ... HOMO-7 -> LUMO+1 : 55.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 61 Omega = +16.255365937648 eV lamdba = +76.28 nm = +22.1312 = +0.9206 = -6.7965\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2283 dy = +0.3001 dz = +0.0450 |d|^2 = +0.1442 f = +0.0574\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 62 Omega = +16.280795144373 eV lamdba = +76.16 nm = +21.9750 = +0.4137 = -6.1080\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0931 dy = -0.3815 dz = -0.2236 |d|^2 = +0.2042 f = +0.0815\r\n", "T00 ERR ... HOMO-3 -> LUMO+7 : 73.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 63 Omega = +16.387991728629 eV lamdba = +75.67 nm = +21.9706 = +0.4393 = -6.0219\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1670 dy = -0.5200 dz = -0.3668 |d|^2 = +0.4328 f = +0.1738\r\n", "T00 ERR ... HOMO-4 -> LUMO+7 : 55.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 64 Omega = +16.713370363282 eV lamdba = +74.19 nm = +22.9394 = +0.4014 = -6.6274\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0096 dy = +0.0071 dz = -0.0200 |d|^2 = +0.0005 f = +0.0002\r\n", "T00 ERR ... HOMO-8 -> LUMO+2 : 59.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 65 Omega = +16.903830823132 eV lamdba = +73.36 nm = +22.4293 = +0.3132 = -5.8387\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8052 dy = -0.1732 dz = +0.3501 |d|^2 = +0.8009 f = +0.3317\r\n", "T00 ERR ... HOMO-6 -> LUMO+6 : 66.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 66 Omega = +16.987297119468 eV lamdba = +73.00 nm = +22.8123 = +0.4508 = -6.2758\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4221 dy = +0.1355 dz = -0.1742 |d|^2 = +0.2269 f = +0.0944\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 67 Omega = +17.034038177725 eV lamdba = +72.80 nm = +22.8268 = +0.3353 = -6.1282\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0273 dy = -0.0095 dz = +0.0015 |d|^2 = +0.0008 f = +0.0004\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 68 Omega = +17.214693193340 eV lamdba = +72.03 nm = +22.9062 = +0.4894 = -6.1809\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1191 dy = -0.0244 dz = -0.0741 |d|^2 = +0.0203 f = +0.0086\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 69 Omega = +17.292499041708 eV lamdba = +71.71 nm = +23.5739 = +0.2250 = -6.5064\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0574 dy = -0.0240 dz = +0.0409 |d|^2 = +0.0055 f = +0.0023\r\n", "T00 ERR ... HOMO-0 -> LUMO+10 : 94.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 70 Omega = +17.298515030957 eV lamdba = +71.68 nm = +23.2579 = +0.9715 = -6.9310\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.2435 dy = +0.1295 dz = -0.2612 |d|^2 = +0.1443 f = +0.0612\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 71 Omega = +17.448853217346 eV lamdba = +71.06 nm = +23.2764 = +0.3059 = -6.1334\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.2209 dy = -0.0427 dz = +0.1137 |d|^2 = +0.0636 f = +0.0272\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 72 Omega = +17.520189698287 eV lamdba = +70.78 nm = +23.0083 = +0.5409 = -6.0290\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8670 dy = -0.2295 dz = +0.3613 |d|^2 = +0.9349 f = +0.4013\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 73 Omega = +17.714250288888 eV lamdba = +70.00 nm = +23.9468 = +0.5091 = -6.7416\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2565 dy = -0.2287 dz = +0.4576 |d|^2 = +0.3275 f = +0.1421\r\n", "T00 ERR ... HOMO-1 -> LUMO+10 : 53.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 74 Omega = +17.834009633773 eV lamdba = +69.53 nm = +23.9641 = +1.0926 = -7.2227\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.3652 dy = -0.4034 dz = +0.7211 |d|^2 = +0.8161 f = +0.3566\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 75 Omega = +18.086590725992 eV lamdba = +68.56 nm = +23.9239 = +1.0960 = -6.9333\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9927 dy = -0.2909 dz = +0.3798 |d|^2 = +1.2144 f = +0.5381\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 76 Omega = +18.144569052213 eV lamdba = +68.34 nm = +24.4382 = +0.5466 = -6.8402\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0738 dy = -0.6573 dz = -0.3910 |d|^2 = +0.5904 f = +0.2625\r\n", "T00 ERR ... HOMO-4 -> LUMO+8 : 52.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 77 Omega = +18.319460114162 eV lamdba = +67.69 nm = +24.2178 = +0.5569 = -6.4552\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1465 dy = -0.0034 dz = +0.1068 |d|^2 = +0.0329 f = +0.0148\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 78 Omega = +18.363260665513 eV lamdba = +67.53 nm = +24.4931 = +0.1896 = -6.3194\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1519 dy = +0.1094 dz = -0.2292 |d|^2 = +0.0876 f = +0.0394\r\n", "T00 ERR ... HOMO-0 -> LUMO+11 : 76.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 79 Omega = +18.550785485748 eV lamdba = +66.84 nm = +24.2870 = +0.6686 = -6.4048\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0020 dy = +0.0900 dz = +0.0619 |d|^2 = +0.0119 f = +0.0054\r\n", "T00 ERR ... HOMO-8 -> LUMO+3 : 60.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 80 Omega = +18.569641344299 eV lamdba = +66.78 nm = +24.3644 = +0.3961 = -6.1909\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0323 dy = +0.0935 dz = +0.0316 |d|^2 = +0.0108 f = +0.0049\r\n", "T00 ERR ... HOMO-2 -> LUMO+9 : 64.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 81 Omega = +18.613357751414 eV lamdba = +66.62 nm = +24.9572 = +0.2377 = -6.5816\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0030 dy = +0.0024 dz = +0.0057 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+11 : 95.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 82 Omega = +18.643946765777 eV lamdba = +66.51 nm = +24.2090 = +0.3828 = -5.9479\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0227 dy = -0.1191 dz = -0.0520 |d|^2 = +0.0174 f = +0.0080\r\n", "T00 ERR ... HOMO-9 -> LUMO+3 : 64.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 83 Omega = +18.951241225277 eV lamdba = +65.43 nm = +24.8953 = +0.3853 = -6.3294\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0372 dy = -0.4661 dz = -0.2313 |d|^2 = +0.2721 f = +0.1263\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 84 Omega = +19.045595815760 eV lamdba = +65.11 nm = +24.8024 = +0.5400 = -6.2968\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5849 dy = -0.1095 dz = +0.2472 |d|^2 = +0.4152 f = +0.1938\r\n", "T00 ERR ... HOMO-8 -> LUMO+4 : 61.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 85 Omega = +19.095643390062 eV lamdba = +64.94 nm = +24.5904 = +0.2332 = -5.7279\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0428 dy = +0.4122 dz = +0.2430 |d|^2 = +0.2308 f = +0.1080\r\n", "T00 ERR ... HOMO-7 -> LUMO+5 : 65.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 86 Omega = +19.319392418313 eV lamdba = +64.18 nm = +25.6092 = +0.7395 = -7.0292\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0484 dy = +0.0387 dz = -0.0877 |d|^2 = +0.0115 f = +0.0055\r\n", "T00 ERR ... HOMO-11 -> LUMO+0 : 96.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 87 Omega = +19.374434563645 eV lamdba = +64.00 nm = +25.4660 = +1.0351 = -7.1266\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0009 dy = +0.0064 dz = -0.0042 |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 = +19.410115278911 eV lamdba = +63.88 nm = +25.0194 = +0.5865 = -6.1958\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0244 dy = +0.4301 dz = +0.2055 |d|^2 = +0.2278 f = +0.1083\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 89 Omega = +19.519125737204 eV lamdba = +63.53 nm = +25.1592 = +0.4963 = -6.1364\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0201 dy = +0.4359 dz = +0.2431 |d|^2 = +0.2495 f = +0.1193\r\n", "T00 ERR ... HOMO-7 -> LUMO+6 : 89.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 90 Omega = +19.716319696062 eV lamdba = +62.89 nm = +25.7889 = +0.2633 = -6.3359\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0236 dy = +0.0088 dz = +0.0154 |d|^2 = +0.0009 f = +0.0004\r\n", "T00 ERR ... HOMO-5 -> LUMO+9 : 88.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 91 Omega = +19.811843150780 eV lamdba = +62.59 nm = +25.6725 = +0.5815 = -6.4421\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5035 dy = -0.1242 dz = +0.2061 |d|^2 = +0.3114 f = +0.1511\r\n", "T00 ERR ... HOMO-7 -> LUMO+7 : 50.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 92 Omega = +19.937414058153 eV lamdba = +62.19 nm = +25.9165 = +0.1872 = -6.1663\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0614 dy = +0.1067 dz = -0.0039 |d|^2 = +0.0152 f = +0.0074\r\n", "T00 ERR ... HOMO-0 -> LUMO+12 : 81.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 93 Omega = +19.973633937773 eV lamdba = +62.08 nm = +26.3949 = +0.5588 = -6.9801\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.3563 dy = -0.0913 dz = +0.1511 |d|^2 = +0.1581 f = +0.0774\r\n", "T00 ERR ... HOMO-2 -> LUMO+10 : 86.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 94 Omega = +20.070491295418 eV lamdba = +61.78 nm = +25.6580 = +0.1802 = -5.7677\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0732 dy = +0.1123 dz = +0.0982 |d|^2 = +0.0276 f = +0.0136\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 95 Omega = +20.133823976213 eV lamdba = +61.59 nm = +25.8768 = +0.4474 = -6.1904\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0127 dy = +0.3393 dz = +0.1822 |d|^2 = +0.1485 f = +0.0732\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 96 Omega = +20.218186830384 eV lamdba = +61.33 nm = +26.0606 = +0.5023 = -6.3447\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1071 dy = -0.0380 dz = +0.0372 |d|^2 = +0.0143 f = +0.0071\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 97 Omega = +20.514921840669 eV lamdba = +60.44 nm = +26.8387 = +0.3195 = -6.6432\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1119 dy = -0.1109 dz = +0.2187 |d|^2 = +0.0726 f = +0.0365\r\n", "T00 ERR ... HOMO-1 -> LUMO+13 : 95.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 98 Omega = +20.551585249211 eV lamdba = +60.34 nm = +26.5528 = +0.6398 = -6.6411\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1017 dy = +0.2925 dz = +0.1375 |d|^2 = +0.1148 f = +0.0578\r\n", "T00 ERR ... HOMO-1 -> LUMO+12 : 53.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 99 Omega = +20.588250004940 eV lamdba = +60.23 nm = +26.2515 = +0.6829 = -6.3461\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0064 dy = +0.6629 dz = +0.3652 |d|^2 = +0.5729 f = +0.2890\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 100 Omega = +20.612191773770 eV lamdba = +60.16 nm = +26.5846 = +0.2366 = -6.2090\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0052 dy = +0.1531 dz = +0.1337 |d|^2 = +0.0413 f = +0.0209\r\n", "T00 ERR ... HOMO-0 -> LUMO+13 : 61.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... 2026-4-6 17:6:13 BSE calculation took 17.464021867 seconds.\r\n", "T00 ERR ... 2026-4-6 17:6:13 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 ... 2026-4-6 17:6:13 Evaluating staticregion 1\r\n", "T00 ERR ... 2026-4-6 17:6:13 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\r\n", "T00 ERR ... Next State is: s1\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Sync did not yield any new jobs.\r\n", "T00 ERR ... Next job: ID = - (none available)\r\n", "MST ERR Assign jobs from stack\r\n", "Changes have not been written to state file.\r\n" ] } ], "source": [ "!xtp_parallel -e qmmm -o qmmm.xml -f state.hdf5 -j run -x 4" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "We can if we want plot the spectra from both calculations, for which we have to read the energies and oscillator strengths from the checkpoint files. We need the h5py package for python for it." ] }, { "cell_type": "code", "execution_count": 23, "metadata": { "execution": { "iopub.execute_input": "2026-04-06T17:06:14.006589Z", "iopub.status.busy": "2026-04-06T17:06:14.006397Z", "iopub.status.idle": "2026-04-06T17:06:14.099391Z", "shell.execute_reply": "2026-04-06T17:06:14.098895Z" } }, "outputs": [], "source": [ "import h5py\n", "import numpy as np\n", "\n", "def getEnergies(orb):\n", " a=orb['region_0']['QMdata']['BSE_singlet']['eigenvalues'][()]\n", " a.flatten()\n", " return a.flatten()\n", "\n", "def trans_sort(index):\n", " return int(index[3:])\n", "\n", "def getOscillators(orb):\n", " energies=getEnergies(orb)\n", " transdip=[]\n", " for k in sorted(orb['region_0']['QMdata']['transition_dipoles'].keys(),key=trans_sort):\n", " transdip.append(np.array(orb['region_0']['QMdata']['transition_dipoles'][k][()]))\n", " d2=[]\n", " for b in transdip:\n", " d2.append(np.sum(b**2)) \n", " d2=np.array(d2)\n", " oscs=2/3.0*energies*d2\n", " return oscs\n", "\n", "def getSpectrum(filename):\n", " orb=h5py.File(filename,'r')\n", " e=getEnergies(orb)*27.2114\n", " osc=getOscillators(orb)\n", " return e,osc" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "You will find the orb files in the `QMMM/frame_10000` folder." ] }, { "cell_type": "code", "execution_count": 24, "metadata": { "execution": { "iopub.execute_input": "2026-04-06T17:06:14.102063Z", "iopub.status.busy": "2026-04-06T17:06:14.101763Z", "iopub.status.idle": "2026-04-06T17:06:14.403767Z", "shell.execute_reply": "2026-04-06T17:06:14.403204Z" } }, "outputs": [], "source": [ "spectrum_static=getSpectrum(\"QMMM/frame_10000/job_1_static/checkpoint_iter_1.hdf5\")\n", "spectrum_vacuum=getSpectrum(\"QMMM/frame_10000/job_0_vacuum/checkpoint_iter_1.hdf5\")\n", "\n", "import matplotlib.pyplot as plt\n", "%matplotlib inline\n", "plt.rcParams['figure.figsize'] = [12, 8]" ] }, { "cell_type": "code", "execution_count": 25, "metadata": { "execution": { "iopub.execute_input": "2026-04-06T17:06:14.406399Z", "iopub.status.busy": "2026-04-06T17:06:14.406122Z", "iopub.status.idle": "2026-04-06T17:06:14.511247Z", "shell.execute_reply": "2026-04-06T17:06:14.510610Z" } }, "outputs": [ { "data": { "image/png": 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", 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" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "plt.vlines(spectrum_static[0],0,spectrum_static[1],label=\"static\",color='r')\n", "plt.vlines(spectrum_vacuum[0],0,spectrum_vacuum[1],label=\"vacuum\",color='g')\n", "plt.xlabel(\"energy [eV]\")\n", "plt.ylabel(\"intensity\")\n", "plt.legend()\n", "plt.show()" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [] } ], "metadata": { "kernelspec": { "display_name": "Python 3", "language": "python", "name": "python3" }, "language_info": { "codemirror_mode": { "name": "ipython", "version": 3 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", "version": "3.14.3" } }, "nbformat": 4, "nbformat_minor": 4 }