QMMM workflow using GROMACS and VOTCA-XTP¶
What is this tutorial about¶
In this tutorial, we will learn how to set and perform excited state calculation using the Votca XTP library. We will use methane as our QM region.
Requirements¶
You will need to install VOTCA using the instructions described here
Once the installation is completed you need to activate the VOTCA enviroment by running the
VOTCARC.bashscript that has been installed at the bin subfolder for the path that you have provided for the installation step above
Interacting with the XTP command line interface¶
The XTP package offers the following command line interface that the user can interact with:
Run the following command to view the help message of xtp_tools:
[1]:
!xtp_tools -h
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_tools, version 2026-dev gitid: 7d658dc (compiled May 15 2026, 13:17:25)
Runs excitation/charge transport tools
Allowed options:
-h [ --help ] display this help and exit
--verbose be loud and noisy
--verbose1 be very loud and noisy
-v [ --verbose2 ] be extremly loud and noisy
-o [ --options ] arg Tool user options.
-t [ --nthreads ] arg (=1) number of threads to create
-e [ --execute ] arg Name of Tool to run
-l [ --list ] Lists all available Tools
-d [ --description ] arg Short description of a Tools
-c [ --cmdoptions ] arg Modify options via command line by e.g. '-c
xmltag.subtag=value'. Use whitespace to separate
multiple options
-p [ --printoptions ] arg Prints xml options of a Tool
Note¶
In Jupyter the
!symbol means: run the following command as a standard unix commandIn Jupyter the command
%envset an environmental variable
Setting the environment¶
Remove previous hdf5 file
[2]:
!rm -f state.hdf5
Generate the topology from the Gromacs file¶
runs the mapping from MD coordinates to segments and creates an hdf5 file. You can explore the generated state.hdf5 file with e.g. hdf5itebrowser. In Python, you can use the h5py library.
[3]:
!xtp_map -t MD_FILES/topol.tpr -c MD_FILES/conf.gro -s system.xml -f state.hdf5
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_map, version 2026-dev gitid: 7d658dc (compiled May 15 2026, 13:17:25)
Reading file MD_FILES/topol.tpr, VERSION 5.1.1 (single precision)
Note: file tpx version 103, software tpx version 138
Creating statefile state.hdf5
Frame with id 0 was not in statefile state.hdf5 ,adding it now.
Wrote MD topology (step = 0, time = 0) to state.hdf5
... .
Check the mapping¶
Let us first output .pdb files for the segments, qmmolecules and classical segments in order to check the mapping. Use xtp_run -d mapchecker to see all options mapchecker calculator takes. We use the -c option to change one option on the commandline.
In the mapchecker section of the manual you can find a table with the mapchecker input variables and their corresponding defaults. Finally, the following command run the check
[4]:
!xtp_run -e mapchecker -c map_file=system.xml -f state.hdf5
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_run, version 2026-dev gitid: 7d658dc (compiled May 15 2026, 13:17:25)
Initializing calculator
... mapchecker
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... mapchecker
Using 1 threads
Writing segments to md_segments_step_0.pdb
Writing qmmolecules to qm_segments_n_step_0.pdb
Writing polarsegments to mp_segments_e_step_0.pdb
Writing polarsegments to mp_segments_h_step_0.pdb
Changes have not been written to state file.
Neighborlist Calculation¶
The following step is to determine the neighbouring pairs for exciton transport. See the neighborlist options for further information.
Finally, we can run the calculation using 4 threads
[5]:
!xtp_run -e neighborlist -c exciton_cutoff=0.5 constant=0.6 -f state.hdf5 -t 4
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_run, version 2026-dev gitid: 7d658dc (compiled May 15 2026, 13:17:25)
Initializing calculator
... neighborlist
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... neighborlist
Using 4 threads
Evaluating 1000 segments for neighborlist.
... ... Evaluating
0% 10 20 30 40 50 60 70 80 90 100%
|----|----|----|----|----|----|----|----|----|----|
***************************************************
... ... Created 21093 direct pairs.
... ... Determining classical pairs
... ... Found 8586 classical pairs
Wrote MD topology (step = 0, time = 0) to state.hdf5
... .
Read reorganization energies¶
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. The side energies have to be calculated by the user beforehand and put into an xml file. We added them to system.xml
[6]:
!xtp_run -e einternal -c energies_file=system.xml -f state.hdf5
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_run, version 2026-dev gitid: 7d658dc (compiled May 15 2026, 13:17:25)
Initializing calculator
... einternal
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... einternal
Using 1 threads
... ... Site, reorg. energies from system.xml.
... ... Read in site, reorg. energies for 1000 segments. Wrote MD topology (step = 0, time = 0) to state.hdf5
... .
Compute site energy¶
In this step we will perform some QMMM calculations to compute the site energies. The qmmm_mm.xml file contains some predefined settings to perform the MM calculations. Let us first copy these settings into the state file. Instead of using the -c option we now use the -o option to read in options from an xml file.
[7]:
!xtp_parallel -e qmmm -o qmmm_mm.xml -f state.hdf5 -j "write"
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2026-dev gitid: 7d658dc (compiled May 15 2026, 13:17:25)
Initializing calculator
... qmmm
... ... Initialized with 1 threads.
... ... Using 1 openmp threads for 1x1=1 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... qmmm
... ... Writing job file qmmm_mm_jobs.xml
... ... In total 4000 jobs
Changes have not been written to state file.
The previous command generates a qmmm_mm_jobs.xml containing 4000 MM jobs to compute, if you examine that file, it should look something like
<jobs>
<job>
<id>0</id>
<tag>Methane_0:n</tag>
<input>
<site_energies>0:n</site_energies>
<regions>
<region>
<id>0</id>
<segments>0:n</segments>
</region>
</regions>
</input>
<status>AVAILABLE</status>
</job>
...
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 as follows,
[8]:
!sed -i "s/AVAILABLE/COMPLETE/g" qmmm_mm_jobs.xml
!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' qmmm_mm_jobs.xml
!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' qmmm_mm_jobs.xml
!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' qmmm_mm_jobs.xml
!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' qmmm_mm_jobs.xml
Now we can run the jobs and save the results in the state file
[9]:
!xtp_parallel -e qmmm -o qmmm_mm.xml -f state.hdf5 -x 2 -j "run"
!xtp_parallel -e qmmm -o qmmm_mm.xml -f state.hdf5 -j "read"
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2026-dev gitid: 7d658dc (compiled May 15 2026, 13:17:25)
Initializing calculator
... qmmm
... ... Initialized with 1 threads.
... ... Using 2 openmp threads for 1x2=2 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... qmmm
MST ERR Job file = 'qmmm_mm_jobs.xml', cache size = 8
MST ERR Initialize jobs from qmmm_mm_jobs.xml
MST ERR Registered 4000 jobs.
T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Next job: ID = 0=> [ 0%]
T00 ERR ... Regions created
T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -9.29812e-16
T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.4086e-14
T00 ERR ... 2026-5-15 13:20:15 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb
T00 ERR ... 2026-5-15 13:20:15 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
T00 ERR ... 2026-5-15 13:20:15 --Inter Region SCF Iteration 1 of 1
T00 ERR ... 2026-5-15 13:20:15 Evaluating polarregion 0
T00 ERR ... 2026-5-15 13:20:15 Evaluating interaction between polarregion 0 and staticregion 1
T00 ERR ... 2026-5-15 13:20:15 Starting Solving for classical polarization with 255 degrees of freedom.
T00 ERR ... 2026-5-15 13:20:15 CG: #iterations: 6, estimated error: 1.68317e-05
T00 ERR ... Total static energy [hrt]= 8.121948104e-05
T00 ERR ... Total polar energy [hrt]= -0.0001235439304
T00 ERR ... Total energy [hrt]= -4.232444934e-05
T00 ERR ... 2026-5-15 13:20:15 Evaluating staticregion 1
T00 ERR ... 2026-5-15 13:20:15 Writing checkpoint to checkpoint_iter_1.hdf5
T00 ERR ... Reporting job results
T00 ERR ... Requesting next job
T00 ERR ... Next job: ID = 1
T00 ERR ... Regions created
T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -1
T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14
T00 ERR ... 2026-5-15 13:20:15 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb
T00 ERR ... 2026-5-15 13:20:15 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
T00 ERR ... 2026-5-15 13:20:15 --Inter Region SCF Iteration 1 of 1
T00 ERR ... 2026-5-15 13:20:15 Evaluating polarregion 0
T00 ERR ... 2026-5-15 13:20:15 Evaluating interaction between polarregion 0 and staticregion 1
T00 ERR ... 2026-5-15 13:20:15 Starting Solving for classical polarization with 255 degrees of freedom.
T00 ERR ... 2026-5-15 13:20:15 CG: #iterations: 25, estimated error: 3.560640303e-05
T00 ERR ... Total static energy [hrt]= -0.0009055590147
T00 ERR ... Total polar energy [hrt]= -0.03058901388
T00 ERR ... Total energy [hrt]= -0.0314945729
T00 ERR ... 2026-5-15 13:20:15 Evaluating staticregion 1
T00 ERR ... 2026-5-15 13:20:15 Writing checkpoint to checkpoint_iter_1.hdf5
T00 ERR ... Reporting job results
T00 ERR ... Requesting next job
T00 ERR ... Next job: ID = 2
T00 ERR ... Regions created
T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= 1
T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14
T00 ERR ... 2026-5-15 13:20:15 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb
T00 ERR ... 2026-5-15 13:20:15 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
T00 ERR ... 2026-5-15 13:20:15 --Inter Region SCF Iteration 1 of 1
T00 ERR ... 2026-5-15 13:20:15 Evaluating polarregion 0
T00 ERR ... 2026-5-15 13:20:15 Evaluating interaction between polarregion 0 and staticregion 1
T00 ERR ... 2026-5-15 13:20:15 Starting Solving for classical polarization with 255 degrees of freedom.
T00 ERR ... 2026-5-15 13:20:15 CG: #iterations: 6, estimated error: 1.527283514e-05
T00 ERR ... Total static energy [hrt]= 0.001994038371
T00 ERR ... Total polar energy [hrt]= -0.02768723937
T00 ERR ... Total energy [hrt]= -0.025693201
T00 ERR ... 2026-5-15 13:20:15 Evaluating staticregion 1
T00 ERR ... 2026-5-15 13:20:15 Writing checkpoint to checkpoint_iter_1.hdf5
T00 ERR ... Reporting job results
T00 ERR ... Requesting next job
T00 ERR ... Next job: ID = 3
T00 ERR ... Regions created
T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -7.632783294e-16
T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14
T00 ERR ... 2026-5-15 13:20:15 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb
T00 ERR ... 2026-5-15 13:20:15 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
T00 ERR ... 2026-5-15 13:20:15 --Inter Region SCF Iteration 1 of 1
T00 ERR ... 2026-5-15 13:20:15 Evaluating polarregion 0
T00 ERR ... 2026-5-15 13:20:15 Evaluating interaction between polarregion 0 and staticregion 1
T00 ERR ... 2026-5-15 13:20:15 Starting Solving for classical polarization with 255 degrees of freedom.
T00 ERR ... 2026-5-15 13:20:15 CG: #iterations: 6, estimated error: 2.170495882e-05
T00 ERR ... Total static energy [hrt]= 0.0002401293715
T00 ERR ... Total polar energy [hrt]= -0.0004782854373
T00 ERR ... Total energy [hrt]= -0.0002381560658
T00 ERR ... 2026-5-15 13:20:15 Evaluating staticregion 1
T00 ERR ... 2026-5-15 13:20:15 Writing checkpoint to checkpoint_iter_1.hdf5
T00 ERR ... Reporting job results
T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Sync did not yield any new jobs.
T00 ERR ... Next job: ID = - (none available)
MST ERR Assign jobs from stack
Changes have not been written to state file.
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2026-dev gitid: 7d658dc (compiled May 15 2026, 13:17:25)
Initializing calculator
... qmmm
... ... Initialized with 1 threads.
... ... Using 1 openmp threads for 1x1=1 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... qmmm
Found 1 states of type e
Found 1 states of type h
Found 1 states of type s
Found 1 states of type n
3996 incomplete jobs found.
Wrote MD topology (step = 0, time = 0) to state.hdf5
... .
Site energy and pair energy analysis¶
In this step we generate an histogram and compute the correlation function of site energies and pair energy differences.
[10]:
!xtp_run -e eanalyze -f state.hdf5
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_run, version 2026-dev gitid: 7d658dc (compiled May 15 2026, 13:17:25)
Initializing calculator
... eanalyze
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... eanalyze
Using 1 threads
... ... Short-listed 1000 segments (pattern='*')
... ... ... NOTE Statistics of site energies and spatial correlations thereof are based on the short-listed segments only.
... ... ... Statistics of site-energy differences operate on the full list.
... ... excited state e
... ... excited state h
... ... excited state s
... ... excited state t
Changes have not been written to state file.
You should now see a set of files prefixed with eanalyze containing the histrogram and correlation functions.
[11]:
!ls eanalyze*
eanalyze.pairhist_e.out eanalyze.pairlist_s.out eanalyze.sitehist_e.out
eanalyze.pairhist_h.out eanalyze.pairlist_t.out eanalyze.sitehist_h.out
eanalyze.pairhist_s.out eanalyze.sitecorr_e.out eanalyze.sitehist_s.out
eanalyze.pairhist_t.out eanalyze.sitecorr_h.out eanalyze.sitehist_t.out
eanalyze.pairlist_e.out eanalyze.sitecorr_s.out
eanalyze.pairlist_h.out eanalyze.sitecorr_t.out
QM energy calculation¶
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 provided a small options file to make the computation cheaper.
[12]:
!cat eqm.xml
<?xml version="1.0"?>
<options>
<eqm help="Executes qm calculations for individual molecules" section="sec:eqm">
<map_file>system.xml</map_file>
<gwbse>
<gw>
<mode>G0W0</mode>
</gw>
<bse>
<exctotal>10</exctotal>
</bse>
<ranges>full</ranges>
</gwbse>
<dftpackage>
<basisset>3-21G</basisset>
<auxbasisset>aux-def2-svp</auxbasisset>
</dftpackage>
</eqm>
</options>
We set the GWBSE mode to G0W0, the ranges to full and the basisset and auxbasisset to 3-21G and aux-def2-svp. For more information, check the eqm calculator options. For the sake of computational time let just compute the gw approximation and the singlet. You can also request the triplet or all
First we will write the job in a file and enable only the first 2,
[13]:
!xtp_parallel -e eqm -o eqm.xml -f state.hdf5 -s 0 -j "write"
!sed -i "s/AVAILABLE/COMPLETE/g" eqm.jobs
!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' eqm.jobs
!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' eqm.jobs
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2026-dev gitid: 7d658dc (compiled May 15 2026, 13:17:25)
Initializing calculator
... eqm
... ... Initialized with 1 threads.
... ... Using 1 openmp threads for 1x1=1 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... eqm
... ... Writing job file: eqm.jobs with 1000 jobs
Changes have not been written to state file.
Now, let run these 2 jobs
[14]:
!xtp_parallel -e eqm -o eqm.xml -f state.hdf5 -x 2 -s 0 -j run -q 1
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2026-dev gitid: 7d658dc (compiled May 15 2026, 13:17:25)
Initializing calculator
... eqm
... ... Initialized with 1 threads.
... ... Using 2 openmp threads for 1x2=2 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... eqm
MST ERR Job file = 'eqm.jobs', cache size = 1
MST ERR Initialize jobs from eqm.jobs
MST ERR Registered 1000 jobs.
T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Next job: ID = 0=> [ 0%]
T00 ERR ... 2026-5-15 13:20:18 Evaluating site 0
T00 ERR ... Running DFT
T00 ERR ... Running GWBSE
T00 ERR ... Running ESPFIT
T00 ERR ... ===== Running on 2 threads =====
T00 ERR ... 2026-5-15 13:20:20 Calculated Densities at Numerical Grid, Number of electrons is 2.97034e-08
T00 ERR ... 2026-5-15 13:20:20 Calculating ESP at CHELPG grid points
T00 ERR ... 2026-5-15 13:20:21 Netcharge constrained to -0
T00 ERR ... Sum of fitted charges: 2.77556e-17
T00 ERR ... RMSE of fit: 0.0011646
T00 ERR ... RRMSE of fit: 0.0678897
T00 ERR ... El Dipole from fitted charges [e*bohr]:
dx = -0.4968 dy = +0.5158 dz = -0.4028 |d|^2 = +0.6751
T00 ERR ... El Dipole from exact qm density [e*bohr]:
dx = -0.5077 dy = +0.5281 dz = -0.4123 |d|^2 = +0.7066
T00 ERR ... Written charges to MP_FILES/frame_0/n2s1/Methane_0_n2s1.mps
T00 ERR ... 2026-5-15 13:20:21 Finished evaluating site 0
T00 ERR ... Saving data to molecule_0.orb
T00 ERR ... Reporting job results
T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Next job: ID = 1
T00 ERR ... 2026-5-15 13:20:21 Evaluating site 1
T00 ERR ... Running DFT
T00 ERR ... Running GWBSE
T00 ERR ... Running ESPFIT
T00 ERR ... ===== Running on 2 threads =====
T00 ERR ... 2026-5-15 13:20:23 Calculated Densities at Numerical Grid, Number of electrons is -2.24098e-08
T00 ERR ... 2026-5-15 13:20:23 Calculating ESP at CHELPG grid points
T00 ERR ... 2026-5-15 13:20:24 Netcharge constrained to 0
T00 ERR ... Sum of fitted charges: 1.66533e-16
T00 ERR ... RMSE of fit: 0.0011441
T00 ERR ... RRMSE of fit: 0.0642066
T00 ERR ... El Dipole from fitted charges [e*bohr]:
dx = +0.5612 dy = +0.1878 dz = +0.6118 |d|^2 = +0.7245
T00 ERR ... El Dipole from exact qm density [e*bohr]:
dx = +0.5741 dy = +0.1919 dz = +0.6258 |d|^2 = +0.7581
T00 ERR ... Written charges to MP_FILES/frame_0/n2s1/Methane_1_n2s1.mps
T00 ERR ... 2026-5-15 13:20:24 Finished evaluating site 1
T00 ERR ... Saving data to molecule_1.orb
T00 ERR ... Reporting job results
T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Sync did not yield any new jobs.
T00 ERR ... Next job: ID = - (none available)
MST ERR Assign jobs from stack
Changes have not been written to state file.
QM calculation for pairs¶
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. First, we need to copy the input to our local folder
As in the previous section, we set the GWBSE mode to G0W0, the ranges to full and the basisset and auxbasisset to 3-21G and aux-def2-svp. But we compute only the gw approximation, as the BSE is formed in the coupling step only once and we do not have to diagonalize it. For more information, check the iqm calculator options. We only compute the singlet couplings.
Before running the calculations, we need to specify in the iqm input which states to read into the jobfile for each segment type.
[15]:
!cat iqm.xml
<?xml version="1.0"?>
<options>
<iqm help="Executes qm calculations for individual molecules" section="sec:eqm">
<map_file>system.xml</map_file>
<gwbse>
<tasks>gw</tasks>
<gw>
<mode>G0W0</mode>
</gw>
<ranges>full</ranges>
</gwbse>
<dftpackage>
<basisset>3-21G</basisset>
<auxbasisset>aux-def2-svp</auxbasisset>
</dftpackage>
<bsecoupling>
<spin>singlet</spin>
</bsecoupling>
<readjobfile help="which states to read into the jobfile for each segment type">
<singlet>Methane:s1</singlet>
<triplet>Methane:t1</triplet>
<electron>Methane:e1</electron>
<hole>Methane:h1</hole>
</readjobfile>
</iqm>
</options>
Now, let’s write the jobs to the file
[16]:
!xtp_parallel -e iqm -o iqm.xml -f state.hdf5 -s 0 -j "write"
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2026-dev gitid: 7d658dc (compiled May 15 2026, 13:17:25)
Initializing calculator
... iqm
... ... Initialized with 1 threads.
... ... Using 1 openmp threads for 1x1=1 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... iqm
... ... Writing job file iqm.jobs
... ... In total 12507 jobs
Changes have not been written to state file.
From the jobs that we just write down, let’s make available only the first job
[17]:
!sed -i "s/AVAILABLE/COMPLETE/g" iqm.jobs
!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' iqm.jobs
Now we can run and store the jobs results
[18]:
!xtp_parallel -e iqm -o iqm.xml -f state.hdf5 -x 2 -s 0 -j run -q 1
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2026-dev gitid: 7d658dc (compiled May 15 2026, 13:17:25)
Initializing calculator
... iqm
... ... Initialized with 1 threads.
... ... Using 2 openmp threads for 1x2=2 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... iqm
MST ERR Job file = 'iqm.jobs', cache size = 1
MST ERR Initialize jobs from iqm.jobs
MST ERR Registered 12507 jobs.
T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Next job: ID = 0=> [ 0%]
T00 ERR ... 2026-5-15 13:20:26 Evaluating pair 0 [0:1] out of 21093
T00 ERR ... Running DFT
T00 ERR ... Calculating electronic couplings
T00 ERR ... ======WARNING=======
Coordinates of monomer and dimer atoms do not agree
T00 ERR ... Levels:Basis A[2:17] B[2:17]
T00 ERR ... Done with electronic couplings
T00 ERR ... Running GWBSE
T00 ERR ... Running BSECoupling
T00 ERR ... 2026-5-15 13:20:29 Finished evaluating pair 0:1
T00 ERR ... Orb file is not saved according to options
T00 ERR ... Reporting job results
T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Sync did not yield any new jobs.
T00 ERR ... Next job: ID = - (none available)
MST ERR Assign jobs from stack
Changes have not been written to state file.
Finally, we read the results into the state
[19]:
!xtp_parallel -e iqm -o iqm.xml -f state.hdf5 -j "read"
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2026-dev gitid: 7d658dc (compiled May 15 2026, 13:17:25)
Initializing calculator
... iqm
... ... Initialized with 1 threads.
... ... Using 1 openmp threads for 1x1=1 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... iqm
ERROR Pairs [total:updated(e,h,s,t)] 21093:(1,1,1,0) Incomplete jobs: 12506
Wrote MD topology (step = 0, time = 0) to state.hdf5
... .
Coupling¶
We can now compute the classical coupling of transition in the aformentioned three stages,
We need to change in the iexcitoncl input the name map_file option and add the state. check all the available of the iexcitoncl calculator. We do this via the commandline using the -c option.
[20]:
!xtp_parallel -e iexcitoncl -c map_file=system.xml states=Methane:n2s1 -f state.hdf5 -j "write"
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2026-dev gitid: 7d658dc (compiled May 15 2026, 13:17:25)
Initializing calculator
... iexcitoncl
... ... Initialized with 1 threads.
... ... Using 1 openmp threads for 1x1=1 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... iexcitoncl
... ... Writing job file exciton.jobs
... ... In total 8586 jobs
Changes have not been written to state file.
[21]:
!head -n 15 exciton.jobs
<jobs>
<job>
<id>0</id>
<tag></tag>
<input>
<segment id="0" mps_file="MP_FILES/Methane_n2s1.mps" type="Methane">0</segment>
<segment id="2" mps_file="MP_FILES/Methane_n2s1.mps" type="Methane">2</segment>
</input>
<status>AVAILABLE</status>
</job>
<job>
<id>1</id>
<tag></tag>
<input>
<segment id="0" mps_file="MP_FILES/Methane_n2s1.mps" type="Methane">0</segment>
Now we can run and save the jobs. For demo purposes we will run only the first job
[22]:
!sed -i "s/AVAILABLE/COMPLETE/g" exciton.jobs
!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' exciton.jobs
!xtp_parallel -e iexcitoncl -c map_file=system.xml states=Methane:n2s1 -f state.hdf5
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2026-dev gitid: 7d658dc (compiled May 15 2026, 13:17:25)
Initializing calculator
... iexcitoncl
... ... Initialized with 1 threads.
... ... Using 1 openmp threads for 1x1=1 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... iexcitoncl
MST ERR Job file = 'exciton.jobs', cache size = 8
MST ERR Initialize jobs from exciton.jobs
MST ERR Registered 8586 jobs.
T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Next job: ID = 0=> [ 0%]
T00 ERR ... 2026-5-15 13:20:32 Evaluating pair 0 [0:2]
T00 ERR ... Reporting job results
T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Sync did not yield any new jobs.
T00 ERR ... Next job: ID = - (none available)
MST ERR Assign jobs from stack
Changes have not been written to state file.
[23]:
!xtp_parallel -e iexcitoncl -c map_file=system.xml -f state.hdf5 -j "read"
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2026-dev gitid: 7d658dc (compiled May 15 2026, 13:17:25)
Initializing calculator
... iexcitoncl
... ... Initialized with 1 threads.
... ... Using 1 openmp threads for 1x1=1 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... iexcitoncl
ERROR Neighborlist size 21093
ERROR Pairs in jobfile [total:updated:incomplete] 8586:1:8585
Wrote MD topology (step = 0, time = 0) to state.hdf5
... .
Coupling analysis¶
Using the coupling computed in the previous steps, we will generate an histogram for the squared couplings in logarithmic scale,
[24]:
!xtp_run -e ianalyze -c states=e,h,s -f state.hdf5
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_run, version 2026-dev gitid: 7d658dc (compiled May 15 2026, 13:17:25)
Initializing calculator
... ianalyze
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... ianalyze
Using 1 threads
Calculating for state e now.
Calculating for state h now.
Calculating for state s now.
Changes have not been written to state file.
QMMM calculations¶
Finally let us run a proper qmmm calculation using the qmmm calculator
[25]:
!cat qmmm.xml
<?xml version="1.0"?>
<options>
<qmmm help="Executes qmmm calculations for individual molecules and clusters" section="sec:qmmm">
<print_regions_pdb help="print the geometry of the regions to a pdb file">true</print_regions_pdb>
<max_iterations help="max iterations for qmmm scf loop">50</max_iterations>
<map_file help="xml file with segment definition">system.xml</map_file>
<job_file help="name of jobfile to which jobs are written">qmmm_jobs.xml</job_file>
<io_jobfile>
<states>n s1 t1</states>
</io_jobfile>
<regions>
<qmregion help="definition of a region">
<id help="id of a region has to start from 0">0</id>
<gwbse>
<gw>
<mode>G0W0</mode>
</gw>
<bse>
<exctotal>10</exctotal>
</bse>
<ranges>full</ranges>
</gwbse>
<dftpackage>
<basisset>3-21G</basisset>
<auxbasisset>aux-def2-svp</auxbasisset>
</dftpackage>
<statetracker>
<overlap>0.8</overlap>
</statetracker>
<state help="qmstate to calculate i.e. n or s1">jobfile</state>
<segments help="which segments to include in this region and which geometry they have">jobfile</segments>
</qmregion>
<polarregion>
<id>1</id>
<cutoff>
<geometry>n</geometry>
<radius>1</radius>
<region>0</region>
</cutoff>
</polarregion>
<staticregion>
<id>2</id>
<cutoff>
<geometry>n</geometry>
<radius>1.4</radius>
<region>0</region>
</cutoff>
</staticregion>
</regions>
</qmmm>
</options>
[26]:
!xtp_parallel -e qmmm -o qmmm.xml -f state.hdf5 -j "write"
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2026-dev gitid: 7d658dc (compiled May 15 2026, 13:17:25)
Initializing calculator
... qmmm
... ... Initialized with 1 threads.
... ... Using 1 openmp threads for 1x1=1 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... qmmm
... ... Writing job file qmmm_jobs.xml
... ... In total 3000 jobs
Changes have not been written to state file.
Lets run just the first job
[27]:
!sed -i "s/AVAILABLE/COMPLETE/g" qmmm_jobs.xml
!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' qmmm_jobs.xml
!sed -i '0,/COMPLETE/s/COMPLETE/AVAILABLE/' qmmm_jobs.xml
!xtp_parallel -e qmmm -o qmmm.xml -x 2 -f state.hdf5 -j run
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please read and cite: https://doi.org/10.21105/joss.06864
and submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2026-dev gitid: 7d658dc (compiled May 15 2026, 13:17:25)
Initializing calculator
... qmmm
... ... Initialized with 1 threads.
... ... Using 2 openmp threads for 1x2=2 total threads.
1 frames in statefile, Ids are: 0
Starting at frame 0
Evaluating frame 0
Import MD Topology (i.e. frame 0) from state.hdf5
....
... qmmm
MST ERR Job file = 'qmmm_jobs.xml', cache size = 8
MST ERR Initialize jobs from qmmm_jobs.xml
MST ERR Registered 3000 jobs.
T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Next job: ID = 0=> [ 0%]
T00 ERR ... Regions created
T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 10
T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.09315e-15
T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.86711e-15
T00 ERR ... 2026-5-15 13:20:36 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb
T00 ERR ... 2026-5-15 13:20:36 --Inter Region SCF Iteration 1 of 50
T00 ERR ... 2026-5-15 13:20:36 Evaluating qmregion 0
T00 ERR ... 2026-5-15 13:20:36 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-5-15 13:20:36 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-5-15 13:20:36 Using 2 threads
T00 ERR ... 2026-5-15 13:20:36 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +30.3000 +1.2704 +5.5205
T00 ERR ... H +31.2392 +1.4802 +6.0301
T00 ERR ... H +30.4910 +0.6554 +4.6433
T00 ERR ... H +29.8500 +2.2100 +5.2100
T00 ERR ... H +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-5-15 13:20:36 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-5-15 13:20:36 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-5-15 13:20:36 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-5-15 13:20:36 Smallest value of AOOverlap matrix is 0.0336407
T00 ERR ... 2026-5-15 13:20:36 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2026-5-15 13:20:36 Convergence Options:
T00 ERR ... Delta E [Ha]: 1e-07
T00 ERR ... DIIS max error: 1e-07
T00 ERR ... DIIS histlength: 20
T00 ERR ... ADIIS start: 0.8
T00 ERR ... DIIS start: 0.002
T00 ERR ... Deleting oldest element from DIIS hist
T00 ERR ... Levelshift[Ha]: 0
T00 ERR ... Levelshift end: 0.2
T00 ERR ... Mixing Parameter alpha: 0.7
T00 ERR ... 2026-5-15 13:20:36 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-5-15 13:20:36 Constructed independent particle hamiltonian
T00 ERR ... 2026-5-15 13:20:36 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-5-15 13:20:36 1350 External sites
T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0]
T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +65.3194 +7.4736 +9.6186 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +63.1170 +9.8077 +10.6203 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +64.7422 +7.9557 +12.9068 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +63.9128 -0.3996 +22.8673 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +63.0449 -1.1731 +21.1692 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +62.7676 +1.1530 +23.5795 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +64.0430 -1.8922 +24.2830 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +65.8004 +0.2810 +22.4122 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +61.7182 -0.4374 -3.3115 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +60.6600 -1.0798 -4.9554 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +63.3309 +0.6815 -3.9252 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +62.3800 -2.0623 -2.2148 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +60.5092 +0.7345 -2.1392 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +62.0402 +12.7739 +4.5175 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +60.1049 +13.3052 +4.0622 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +62.0812 +11.8167 +6.3372 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +63.2115 +14.4753 +4.6109 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +62.7769 +11.5084 +3.0803 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +60.6789 +14.3239 +12.6808 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +61.0756 +13.9461 +10.6972 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +61.0224 +16.3108 +13.0851 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +58.7327 +13.8328 +13.0580 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +61.9074 +13.1525 +13.8517 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +68.7870 +4.1961 +17.9521 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +68.2015 +2.4962 +18.9532 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +67.2445 +4.8625 +16.7665 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +70.4303 +3.7606 +16.7997 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +69.2964 +5.6503 +19.3130 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +54.0832 +4.4983 +27.1938 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +53.5372 +6.4564 +27.5139 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +52.9768 +3.2670 +28.4141 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +53.7249 +4.0062 +25.2278 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +56.0682 +4.2330 +27.6278 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +63.8174 +6.3112 -1.0788 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +65.2393 +6.4796 +0.3993 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +62.4364 +4.8836 -0.5459 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +64.7422 +5.7637 -2.8384 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +62.8903 +8.1258 -1.3455 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +64.1752 +19.2751 +7.8615 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +62.9276 +19.0860 +6.2359 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +63.4396 +18.1623 +9.4267 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +66.0461 +18.6138 +7.3699 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +64.2509 +21.2405 +8.4282 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +61.3975 +17.7254 +18.4625 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +60.9990 +19.0346 +16.9256 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +61.0958 +18.6680 +20.2653 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +60.1502 +16.1005 +18.3303 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... ... (1300 sites not displayed)
T00 ERR ... 2026-5-15 13:20:36 Filled DFT external multipole potential matrix
T00 ERR ... 2026-5-15 13:20:36 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-5-15 13:20:36 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-5-15 13:20:36 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-5-15 13:20:36 Setup Initial Guess using: atom
T00 ERR ... 2026-5-15 13:20:36 Calculating atom density for C
T00 ERR ... 2026-5-15 13:20:36 Calculating atom density for H
T00 ERR ... 2026-5-15 13:20:36 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:36 Iteration 1 of 100
T00 ERR ... 2026-5-15 13:20:37 Total Energy -40.172292164
T00 ERR ... 2026-5-15 13:20:37 DIIs error 0.212621735565
T00 ERR ... 2026-5-15 13:20:37 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:37 Iteration 2 of 100
T00 ERR ... 2026-5-15 13:20:37 Total Energy -40.2016986091
T00 ERR ... 2026-5-15 13:20:37 DIIs error 0.126259076498
T00 ERR ... 2026-5-15 13:20:37 Delta Etot -0.0294064451101
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:37 Iteration 3 of 100
T00 ERR ... 2026-5-15 13:20:37 Total Energy -40.2152523639
T00 ERR ... 2026-5-15 13:20:37 DIIs error 0.0787263882965
T00 ERR ... 2026-5-15 13:20:37 Delta Etot -0.0135537548184
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:37 Iteration 4 of 100
T00 ERR ... 2026-5-15 13:20:37 Total Energy -40.2406018585
T00 ERR ... 2026-5-15 13:20:37 DIIs error 0.0266903820968
T00 ERR ... 2026-5-15 13:20:37 Delta Etot -0.0253494946515
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:37 Iteration 5 of 100
T00 ERR ... 2026-5-15 13:20:37 Total Energy -40.2405175866
T00 ERR ... 2026-5-15 13:20:37 DIIs error 0.0279427856112
T00 ERR ... 2026-5-15 13:20:37 Delta Etot 8.42719583076e-05
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:37 Iteration 6 of 100
T00 ERR ... 2026-5-15 13:20:37 Total Energy -40.2424136506
T00 ERR ... 2026-5-15 13:20:37 DIIs error 0.000275331118675
T00 ERR ... 2026-5-15 13:20:37 Delta Etot -0.0018960640168
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:37 Iteration 7 of 100
T00 ERR ... 2026-5-15 13:20:37 Total Energy -40.2424138451
T00 ERR ... 2026-5-15 13:20:37 DIIs error 1.66727173859e-05
T00 ERR ... 2026-5-15 13:20:37 Delta Etot -1.94532482567e-07
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:37 Iteration 8 of 100
T00 ERR ... 2026-5-15 13:20:37 Total Energy -40.2424138452
T00 ERR ... 2026-5-15 13:20:37 DIIs error 8.58596698971e-06
T00 ERR ... 2026-5-15 13:20:37 Delta Etot -9.10844732971e-11
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:37 Iteration 9 of 100
T00 ERR ... 2026-5-15 13:20:37 Total Energy -40.2424138455
T00 ERR ... 2026-5-15 13:20:37 DIIs error 2.48685030637e-06
T00 ERR ... 2026-5-15 13:20:37 Delta Etot -2.46330955633e-10
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:37 Iteration 10 of 100
T00 ERR ... 2026-5-15 13:20:37 Total Energy -40.2424138455
T00 ERR ... 2026-5-15 13:20:37 DIIs error 6.98715956177e-07
T00 ERR ... 2026-5-15 13:20:37 Delta Etot -2.1856294552e-11
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:37 Iteration 11 of 100
T00 ERR ... 2026-5-15 13:20:37 Total Energy -40.2424138455
T00 ERR ... 2026-5-15 13:20:37 DIIs error 1.20172243194e-08
T00 ERR ... 2026-5-15 13:20:37 Delta Etot -1.79056769412e-12
T00 ERR ... 2026-5-15 13:20:37 Total Energy has converged to -1.79056769e-12[Ha] after 11 iterations. DIIS error is converged up to 1.20172243e-08
T00 ERR ... 2026-5-15 13:20:37 Final Single Point Energy -40.2424138455 Ha
T00 ERR ... 2026-5-15 13:20:37 Final Local Exc contribution -5.18435612596 Ha
T00 ERR ... 2026-5-15 13:20:37 Final Non Local Ex contribution -1.63928270027 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -10.1489317527
T00 ERR ... 1 2 -0.7132904410
T00 ERR ... 2 2 -0.4030713272
T00 ERR ... 3 2 -0.4023963806
T00 ERR ... 4 2 -0.4011120793
T00 ERR ... 5 0 +0.1603096277
T00 ERR ... 6 0 +0.2042082499
T00 ERR ... 7 0 +0.2067242790
T00 ERR ... 8 0 +0.2073711846
T00 ERR ... 9 0 +0.7230331627
T00 ERR ... 10 0 +0.7243405881
T00 ERR ... 11 0 +0.7264635791
T00 ERR ... 12 0 +1.0550127628
T00 ERR ... 13 0 +1.0860845420
T00 ERR ... 14 0 +1.0887857977
T00 ERR ... 15 0 +1.0898327460
T00 ERR ... 16 0 +1.7110608067
T00 ERR ... 2026-5-15 13:20:37 Electric Dipole is[e*bohr]:
dx=0.00699744426782
dy=0.00987002180392
dz=-0.00920995432874
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-5-15 13:20:37 DFT calculation took 1.625279797 seconds.
T00 ERR ... 2026-5-15 13:20:37 Evaluating polarregion 1
T00 ERR ... 2026-5-15 13:20:37 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... 2026-5-15 13:20:38 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-5-15 13:20:38 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-5-15 13:20:38 CG: #iterations: 6, estimated error: 2.00536304611e-05
T00 ERR ... Total static energy [hrt]= 0.0009102654542
T00 ERR ... Total polar energy [hrt]= -0.0006100905343
T00 ERR ... Total energy [hrt]= 0.0003001749199
T00 ERR ... 2026-5-15 13:20:38 Evaluating staticregion 2
T00 ERR ... 2026-5-15 13:20:38 Writing checkpoint to checkpoint_iter_1.hdf5
T00 ERR ... Region:qmregion 0 is not converged deltaE=-40.24241385 RMS Dmat=0.1635648179 MaxDmat=2.034289803
T00 ERR ... 2026-5-15 13:20:38 Region:polarregion 1 is not converged deltaE=0.0003001749199
T00 ERR ... 2026-5-15 13:20:38 --Total Energy all regions -40.24211367
T00 ERR ... 2026-5-15 13:20:38 --Inter Region SCF Iteration 2 of 50
T00 ERR ... 2026-5-15 13:20:38 Evaluating qmregion 0
T00 ERR ... 2026-5-15 13:20:38 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-5-15 13:20:38 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-5-15 13:20:38 Using 2 threads
T00 ERR ... 2026-5-15 13:20:38 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +30.3000 +1.2704 +5.5205
T00 ERR ... H +31.2392 +1.4802 +6.0301
T00 ERR ... H +30.4910 +0.6554 +4.6433
T00 ERR ... H +29.8500 +2.2100 +5.2100
T00 ERR ... H +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-5-15 13:20:38 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-5-15 13:20:38 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-5-15 13:20:38 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-5-15 13:20:38 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-5-15 13:20:38 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2026-5-15 13:20:38 Convergence Options:
T00 ERR ... Delta E [Ha]: 1e-07
T00 ERR ... DIIS max error: 1e-07
T00 ERR ... DIIS histlength: 20
T00 ERR ... ADIIS start: 0.8
T00 ERR ... DIIS start: 0.002
T00 ERR ... Deleting oldest element from DIIS hist
T00 ERR ... Levelshift[Ha]: 0
T00 ERR ... Levelshift end: 0.2
T00 ERR ... Mixing Parameter alpha: 0.7
T00 ERR ... 2026-5-15 13:20:38 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-5-15 13:20:38 Constructed independent particle hamiltonian
T00 ERR ... 2026-5-15 13:20:38 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-5-15 13:20:38 1350 External sites
T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0]
T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0023 -0.0026 -0.0071
T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0017 -0.0006 -0.0018
T00 ERR ... H +65.3194 +7.4736 +9.6186 +0.0822 +0.0015 -0.0009 -0.0014
T00 ERR ... H +63.1170 +9.8077 +10.6203 +0.0817 +0.0003 -0.0004 +0.0009
T00 ERR ... H +64.7422 +7.9557 +12.9068 +0.0819 +0.0025 +0.0030 -0.0028
T00 ERR ... C +63.9128 -0.3996 +22.8673 -0.3282 -0.0018 +0.0027 +0.0048
T00 ERR ... H +63.0449 -1.1731 +21.1692 +0.0824 +0.0009 +0.0003 +0.0015
T00 ERR ... H +62.7676 +1.1530 +23.5795 +0.0822 -0.0011 +0.0054 +0.0020
T00 ERR ... H +64.0430 -1.8922 +24.2830 +0.0817 +0.0013 +0.0001 -0.0010
T00 ERR ... H +65.8004 +0.2810 +22.4122 +0.0819 -0.0031 -0.0003 +0.0013
T00 ERR ... C +61.7182 -0.4374 -3.3115 -0.3282 +0.0004 -0.0004 +0.0004
T00 ERR ... H +60.6600 -1.0798 -4.9554 +0.0824 +0.0012 +0.0017 +0.0012
T00 ERR ... H +63.3309 +0.6815 -3.9252 +0.0822 -0.0010 -0.0012 -0.0005
T00 ERR ... H +62.3800 -2.0623 -2.2148 +0.0817 +0.0014 -0.0012 +0.0006
T00 ERR ... H +60.5092 +0.7345 -2.1392 +0.0819 -0.0024 -0.0025 -0.0022
T00 ERR ... C +62.0402 +12.7739 +4.5175 -0.3282 +0.0014 -0.0014 +0.0034
T00 ERR ... H +60.1049 +13.3052 +4.0622 +0.0824 -0.0001 -0.0021 -0.0002
T00 ERR ... H +62.0812 +11.8167 +6.3372 +0.0822 -0.0005 -0.0035 -0.0004
T00 ERR ... H +63.2115 +14.4753 +4.6109 +0.0817 +0.0022 +0.0014 +0.0015
T00 ERR ... H +62.7769 +11.5084 +3.0803 +0.0819 -0.0008 -0.0012 +0.0015
T00 ERR ... C +60.6789 +14.3239 +12.6808 -0.3282 -0.0029 +0.0004 +0.0003
T00 ERR ... H +61.0756 +13.9461 +10.6972 +0.0824 -0.0044 +0.0027 -0.0009
T00 ERR ... H +61.0224 +16.3108 +13.0851 +0.0822 -0.0003 -0.0006 +0.0029
T00 ERR ... H +58.7327 +13.8328 +13.0580 +0.0817 +0.0003 -0.0017 -0.0004
T00 ERR ... H +61.9074 +13.1525 +13.8517 +0.0819 -0.0011 -0.0014 +0.0030
T00 ERR ... C +68.7870 +4.1961 +17.9521 -0.3282 +0.0040 +0.0012 +0.0051
T00 ERR ... H +68.2015 +2.4962 +18.9532 +0.0824 +0.0001 +0.0002 -0.0018
T00 ERR ... H +67.2445 +4.8625 +16.7665 +0.0822 +0.0006 -0.0026 +0.0019
T00 ERR ... H +70.4303 +3.7606 +16.7997 +0.0817 -0.0010 +0.0014 +0.0001
T00 ERR ... H +69.2964 +5.6503 +19.3130 +0.0819 +0.0009 +0.0010 +0.0051
T00 ERR ... C +54.0832 +4.4983 +27.1938 -0.3282 -0.0002 -0.0014 -0.0006
T00 ERR ... H +53.5372 +6.4564 +27.5139 +0.0824 -0.0012 -0.0009 +0.0003
T00 ERR ... H +52.9768 +3.2670 +28.4141 +0.0822 -0.0006 -0.0011 +0.0004
T00 ERR ... H +53.7249 +4.0062 +25.2278 +0.0817 +0.0023 -0.0001 +0.0009
T00 ERR ... H +56.0682 +4.2330 +27.6278 +0.0819 -0.0029 +0.0017 -0.0014
T00 ERR ... C +63.8174 +6.3112 -1.0788 -0.3282 -0.0012 +0.0005 +0.0014
T00 ERR ... H +65.2393 +6.4796 +0.3993 +0.0824 -0.0006 -0.0007 +0.0023
T00 ERR ... H +62.4364 +4.8836 -0.5459 +0.0822 +0.0019 +0.0016 +0.0003
T00 ERR ... H +64.7422 +5.7637 -2.8384 +0.0817 -0.0007 +0.0031 +0.0009
T00 ERR ... H +62.8903 +8.1258 -1.3455 +0.0819 -0.0008 -0.0013 -0.0031
T00 ERR ... C +64.1752 +19.2751 +7.8615 -0.3282 +0.0044 -0.0010 +0.0007
T00 ERR ... H +62.9276 +19.0860 +6.2359 +0.0824 -0.0013 +0.0000 +0.0022
T00 ERR ... H +63.4396 +18.1623 +9.4267 +0.0822 +0.0009 -0.0007 -0.0001
T00 ERR ... H +66.0461 +18.6138 +7.3699 +0.0817 +0.0010 -0.0012 -0.0000
T00 ERR ... H +64.2509 +21.2405 +8.4282 +0.0819 +0.0016 +0.0003 -0.0004
T00 ERR ... C +61.3975 +17.7254 +18.4625 -0.3282 +0.0020 -0.0008 +0.0016
T00 ERR ... H +60.9990 +19.0346 +16.9256 +0.0824 -0.0004 +0.0009 -0.0001
T00 ERR ... H +61.0958 +18.6680 +20.2653 +0.0822 +0.0002 -0.0002 -0.0002
T00 ERR ... H +60.1502 +16.1005 +18.3303 +0.0817 +0.0028 +0.0002 -0.0011
T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0007 +0.0011
T00 ERR ... ... (1300 sites not displayed)
T00 ERR ... 2026-5-15 13:20:38 Filled DFT external multipole potential matrix
T00 ERR ... 2026-5-15 13:20:38 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-5-15 13:20:38 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-5-15 13:20:38 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-5-15 13:20:38 Setup Initial Guess using: atom
T00 ERR ... 2026-5-15 13:20:38 Calculating atom density for C
T00 ERR ... 2026-5-15 13:20:38 Calculating atom density for H
T00 ERR ... 2026-5-15 13:20:38 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:38 Iteration 1 of 100
T00 ERR ... 2026-5-15 13:20:39 Total Energy -40.176507604
T00 ERR ... 2026-5-15 13:20:39 DIIs error 0.212642941611
T00 ERR ... 2026-5-15 13:20:39 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:39 Iteration 2 of 100
T00 ERR ... 2026-5-15 13:20:39 Total Energy -40.2059309816
T00 ERR ... 2026-5-15 13:20:39 DIIs error 0.126268071403
T00 ERR ... 2026-5-15 13:20:39 Delta Etot -0.0294233775377
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:39 Iteration 3 of 100
T00 ERR ... 2026-5-15 13:20:39 Total Energy -40.2194928644
T00 ERR ... 2026-5-15 13:20:39 DIIs error 0.0787286108456
T00 ERR ... 2026-5-15 13:20:39 Delta Etot -0.0135618828149
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:39 Iteration 4 of 100
T00 ERR ... 2026-5-15 13:20:39 Total Energy -40.2448560163
T00 ERR ... 2026-5-15 13:20:39 DIIs error 0.0267032635478
T00 ERR ... 2026-5-15 13:20:39 Delta Etot -0.0253631518658
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:39 Iteration 5 of 100
T00 ERR ... 2026-5-15 13:20:39 Total Energy -40.2447723253
T00 ERR ... 2026-5-15 13:20:39 DIIs error 0.0279524557323
T00 ERR ... 2026-5-15 13:20:39 Delta Etot 8.36909188706e-05
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:39 Iteration 6 of 100
T00 ERR ... 2026-5-15 13:20:39 Total Energy -40.2466692844
T00 ERR ... 2026-5-15 13:20:39 DIIs error 0.000273158113145
T00 ERR ... 2026-5-15 13:20:39 Delta Etot -0.00189695900994
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:39 Iteration 7 of 100
T00 ERR ... 2026-5-15 13:20:39 Total Energy -40.2466694758
T00 ERR ... 2026-5-15 13:20:39 DIIs error 1.66789450781e-05
T00 ERR ... 2026-5-15 13:20:39 Delta Etot -1.91422245166e-07
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:39 Iteration 8 of 100
T00 ERR ... 2026-5-15 13:20:39 Total Energy -40.2466694759
T00 ERR ... 2026-5-15 13:20:39 DIIs error 8.58247164922e-06
T00 ERR ... 2026-5-15 13:20:39 Delta Etot -9.21289711187e-11
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:39 Iteration 9 of 100
T00 ERR ... 2026-5-15 13:20:39 Total Energy -40.2466694761
T00 ERR ... 2026-5-15 13:20:39 DIIs error 2.4920277831e-06
T00 ERR ... 2026-5-15 13:20:39 Delta Etot -2.45861997428e-10
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:39 Iteration 10 of 100
T00 ERR ... 2026-5-15 13:20:39 Total Energy -40.2466694761
T00 ERR ... 2026-5-15 13:20:39 DIIs error 6.99530897546e-07
T00 ERR ... 2026-5-15 13:20:39 Delta Etot -2.18989271161e-11
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:39 Iteration 11 of 100
T00 ERR ... 2026-5-15 13:20:39 Total Energy -40.2466694761
T00 ERR ... 2026-5-15 13:20:39 DIIs error 1.20052461895e-08
T00 ERR ... 2026-5-15 13:20:39 Delta Etot -1.80477854883e-12
T00 ERR ... 2026-5-15 13:20:39 Total Energy has converged to -1.80477855e-12[Ha] after 11 iterations. DIIS error is converged up to 1.20052462e-08
T00 ERR ... 2026-5-15 13:20:39 Final Single Point Energy -40.2466694761 Ha
T00 ERR ... 2026-5-15 13:20:39 Final Local Exc contribution -5.18438665543 Ha
T00 ERR ... 2026-5-15 13:20:39 Final Non Local Ex contribution -1.63929070668 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -10.1492575691
T00 ERR ... 1 2 -0.7136670548
T00 ERR ... 2 2 -0.4033850263
T00 ERR ... 3 2 -0.4027679148
T00 ERR ... 4 2 -0.4015036443
T00 ERR ... 5 0 +0.1600847792
T00 ERR ... 6 0 +0.2040536001
T00 ERR ... 7 0 +0.2064983176
T00 ERR ... 8 0 +0.2070188593
T00 ERR ... 9 0 +0.7225963232
T00 ERR ... 10 0 +0.7238947957
T00 ERR ... 11 0 +0.7260292799
T00 ERR ... 12 0 +1.0546673719
T00 ERR ... 13 0 +1.0858849383
T00 ERR ... 14 0 +1.0885046100
T00 ERR ... 15 0 +1.0894811771
T00 ERR ... 16 0 +1.7107222300
T00 ERR ... 2026-5-15 13:20:39 Electric Dipole is[e*bohr]:
dx=0.00685376198612
dy=0.00923445963988
dz=-0.00815833189173
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-5-15 13:20:39 DFT calculation took 1.624051965 seconds.
T00 ERR ... 2026-5-15 13:20:39 Evaluating polarregion 1
T00 ERR ... 2026-5-15 13:20:39 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... 2026-5-15 13:20:40 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-5-15 13:20:40 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-5-15 13:20:40 CG: #iterations: 2, estimated error: 3.22550455281e-05
T00 ERR ... Total static energy [hrt]= 0.0009102654542
T00 ERR ... Total polar energy [hrt]= -0.0006099814215
T00 ERR ... Total energy [hrt]= 0.0003002840327
T00 ERR ... 2026-5-15 13:20:40 Evaluating staticregion 2
T00 ERR ... 2026-5-15 13:20:40 Writing checkpoint to checkpoint_iter_2.hdf5
T00 ERR ... Region:qmregion 0 is not converged deltaE=-0.004255630657 RMS Dmat=9.662261123e-05 MaxDmat=0.0005641721307
T00 ERR ... 2026-5-15 13:20:40 Region:polarregion 1 is converged deltaE=1.091127561e-07
T00 ERR ... 2026-5-15 13:20:40 --Total Energy all regions -40.24636919
T00 ERR ... 2026-5-15 13:20:40 --Inter Region SCF Iteration 3 of 50
T00 ERR ... 2026-5-15 13:20:40 Evaluating qmregion 0
T00 ERR ... 2026-5-15 13:20:40 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-5-15 13:20:40 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-5-15 13:20:40 Using 2 threads
T00 ERR ... 2026-5-15 13:20:40 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +30.3000 +1.2704 +5.5205
T00 ERR ... H +31.2392 +1.4802 +6.0301
T00 ERR ... H +30.4910 +0.6554 +4.6433
T00 ERR ... H +29.8500 +2.2100 +5.2100
T00 ERR ... H +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-5-15 13:20:40 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-5-15 13:20:40 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-5-15 13:20:40 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-5-15 13:20:40 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-5-15 13:20:40 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2026-5-15 13:20:40 Convergence Options:
T00 ERR ... Delta E [Ha]: 1e-07
T00 ERR ... DIIS max error: 1e-07
T00 ERR ... DIIS histlength: 20
T00 ERR ... ADIIS start: 0.8
T00 ERR ... DIIS start: 0.002
T00 ERR ... Deleting oldest element from DIIS hist
T00 ERR ... Levelshift[Ha]: 0
T00 ERR ... Levelshift end: 0.2
T00 ERR ... Mixing Parameter alpha: 0.7
T00 ERR ... 2026-5-15 13:20:40 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-5-15 13:20:40 Constructed independent particle hamiltonian
T00 ERR ... 2026-5-15 13:20:40 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-5-15 13:20:40 1350 External sites
T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0]
T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0023 -0.0026 -0.0071
T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0017 -0.0006 -0.0018
T00 ERR ... H +65.3194 +7.4736 +9.6186 +0.0822 +0.0015 -0.0009 -0.0014
T00 ERR ... H +63.1170 +9.8077 +10.6203 +0.0817 +0.0003 -0.0004 +0.0009
T00 ERR ... H +64.7422 +7.9557 +12.9068 +0.0819 +0.0025 +0.0030 -0.0028
T00 ERR ... C +63.9128 -0.3996 +22.8673 -0.3282 -0.0018 +0.0027 +0.0048
T00 ERR ... H +63.0449 -1.1731 +21.1692 +0.0824 +0.0009 +0.0003 +0.0015
T00 ERR ... H +62.7676 +1.1530 +23.5795 +0.0822 -0.0011 +0.0054 +0.0020
T00 ERR ... H +64.0430 -1.8922 +24.2830 +0.0817 +0.0013 +0.0001 -0.0010
T00 ERR ... H +65.8004 +0.2810 +22.4122 +0.0819 -0.0031 -0.0003 +0.0013
T00 ERR ... C +61.7182 -0.4374 -3.3115 -0.3282 +0.0004 -0.0004 +0.0004
T00 ERR ... H +60.6600 -1.0798 -4.9554 +0.0824 +0.0012 +0.0017 +0.0012
T00 ERR ... H +63.3309 +0.6815 -3.9252 +0.0822 -0.0010 -0.0012 -0.0005
T00 ERR ... H +62.3800 -2.0623 -2.2148 +0.0817 +0.0014 -0.0012 +0.0006
T00 ERR ... H +60.5092 +0.7345 -2.1392 +0.0819 -0.0024 -0.0025 -0.0022
T00 ERR ... C +62.0402 +12.7739 +4.5175 -0.3282 +0.0014 -0.0014 +0.0034
T00 ERR ... H +60.1049 +13.3052 +4.0622 +0.0824 -0.0001 -0.0021 -0.0002
T00 ERR ... H +62.0812 +11.8167 +6.3372 +0.0822 -0.0005 -0.0035 -0.0004
T00 ERR ... H +63.2115 +14.4753 +4.6109 +0.0817 +0.0022 +0.0014 +0.0015
T00 ERR ... H +62.7769 +11.5084 +3.0803 +0.0819 -0.0008 -0.0012 +0.0015
T00 ERR ... C +60.6789 +14.3239 +12.6808 -0.3282 -0.0029 +0.0004 +0.0003
T00 ERR ... H +61.0756 +13.9461 +10.6972 +0.0824 -0.0044 +0.0027 -0.0009
T00 ERR ... H +61.0224 +16.3108 +13.0851 +0.0822 -0.0003 -0.0006 +0.0029
T00 ERR ... H +58.7327 +13.8328 +13.0580 +0.0817 +0.0003 -0.0017 -0.0004
T00 ERR ... H +61.9074 +13.1525 +13.8517 +0.0819 -0.0011 -0.0014 +0.0030
T00 ERR ... C +68.7870 +4.1961 +17.9521 -0.3282 +0.0041 +0.0012 +0.0051
T00 ERR ... H +68.2015 +2.4962 +18.9532 +0.0824 +0.0001 +0.0002 -0.0018
T00 ERR ... H +67.2445 +4.8625 +16.7665 +0.0822 +0.0006 -0.0026 +0.0019
T00 ERR ... H +70.4303 +3.7606 +16.7997 +0.0817 -0.0010 +0.0014 +0.0001
T00 ERR ... H +69.2964 +5.6503 +19.3130 +0.0819 +0.0009 +0.0010 +0.0051
T00 ERR ... C +54.0832 +4.4983 +27.1938 -0.3282 -0.0002 -0.0014 -0.0006
T00 ERR ... H +53.5372 +6.4564 +27.5139 +0.0824 -0.0012 -0.0009 +0.0003
T00 ERR ... H +52.9768 +3.2670 +28.4141 +0.0822 -0.0006 -0.0011 +0.0004
T00 ERR ... H +53.7249 +4.0062 +25.2278 +0.0817 +0.0023 -0.0001 +0.0009
T00 ERR ... H +56.0682 +4.2330 +27.6278 +0.0819 -0.0029 +0.0017 -0.0014
T00 ERR ... C +63.8174 +6.3112 -1.0788 -0.3282 -0.0012 +0.0005 +0.0014
T00 ERR ... H +65.2393 +6.4796 +0.3993 +0.0824 -0.0006 -0.0007 +0.0023
T00 ERR ... H +62.4364 +4.8836 -0.5459 +0.0822 +0.0019 +0.0016 +0.0003
T00 ERR ... H +64.7422 +5.7637 -2.8384 +0.0817 -0.0007 +0.0031 +0.0009
T00 ERR ... H +62.8903 +8.1258 -1.3455 +0.0819 -0.0008 -0.0013 -0.0031
T00 ERR ... C +64.1752 +19.2751 +7.8615 -0.3282 +0.0044 -0.0010 +0.0007
T00 ERR ... H +62.9276 +19.0860 +6.2359 +0.0824 -0.0013 -0.0000 +0.0022
T00 ERR ... H +63.4396 +18.1623 +9.4267 +0.0822 +0.0009 -0.0007 -0.0002
T00 ERR ... H +66.0461 +18.6138 +7.3699 +0.0817 +0.0010 -0.0012 -0.0000
T00 ERR ... H +64.2509 +21.2405 +8.4282 +0.0819 +0.0016 +0.0003 -0.0004
T00 ERR ... C +61.3975 +17.7254 +18.4625 -0.3282 +0.0020 -0.0008 +0.0016
T00 ERR ... H +60.9990 +19.0346 +16.9256 +0.0824 -0.0004 +0.0009 -0.0001
T00 ERR ... H +61.0958 +18.6680 +20.2653 +0.0822 +0.0002 -0.0002 -0.0002
T00 ERR ... H +60.1502 +16.1005 +18.3303 +0.0817 +0.0028 +0.0002 -0.0011
T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0007 +0.0011
T00 ERR ... ... (1300 sites not displayed)
T00 ERR ... 2026-5-15 13:20:40 Filled DFT external multipole potential matrix
T00 ERR ... 2026-5-15 13:20:40 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-5-15 13:20:40 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-5-15 13:20:40 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-5-15 13:20:40 Setup Initial Guess using: atom
T00 ERR ... 2026-5-15 13:20:40 Calculating atom density for C
T00 ERR ... 2026-5-15 13:20:40 Calculating atom density for H
T00 ERR ... 2026-5-15 13:20:41 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:41 Iteration 1 of 100
T00 ERR ... 2026-5-15 13:20:41 Total Energy -40.1765223871
T00 ERR ... 2026-5-15 13:20:41 DIIs error 0.212642996421
T00 ERR ... 2026-5-15 13:20:41 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:41 Iteration 2 of 100
T00 ERR ... 2026-5-15 13:20:41 Total Energy -40.2059458096
T00 ERR ... 2026-5-15 13:20:41 DIIs error 0.126268093685
T00 ERR ... 2026-5-15 13:20:41 Delta Etot -0.0294234224308
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:41 Iteration 3 of 100
T00 ERR ... 2026-5-15 13:20:41 Total Energy -40.2195077138
T00 ERR ... 2026-5-15 13:20:41 DIIs error 0.0787286157621
T00 ERR ... 2026-5-15 13:20:41 Delta Etot -0.0135619042575
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:41 Iteration 4 of 100
T00 ERR ... 2026-5-15 13:20:41 Total Energy -40.244870902
T00 ERR ... 2026-5-15 13:20:41 DIIs error 0.0267032171349
T00 ERR ... 2026-5-15 13:20:41 Delta Etot -0.0253631882026
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:41 Iteration 5 of 100
T00 ERR ... 2026-5-15 13:20:41 Total Energy -40.2447872125
T00 ERR ... 2026-5-15 13:20:41 DIIs error 0.0279524015075
T00 ERR ... 2026-5-15 13:20:41 Delta Etot 8.36895072496e-05
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:41 Iteration 6 of 100
T00 ERR ... 2026-5-15 13:20:41 Total Energy -40.2466841739
T00 ERR ... 2026-5-15 13:20:41 DIIs error 0.000273153181949
T00 ERR ... 2026-5-15 13:20:41 Delta Etot -0.00189696140662
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:41 Iteration 7 of 100
T00 ERR ... 2026-5-15 13:20:41 Total Energy -40.2466843653
T00 ERR ... 2026-5-15 13:20:41 DIIs error 1.66790451892e-05
T00 ERR ... 2026-5-15 13:20:41 Delta Etot -1.91414642359e-07
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:41 Iteration 8 of 100
T00 ERR ... 2026-5-15 13:20:41 Total Energy -40.2466843654
T00 ERR ... 2026-5-15 13:20:41 DIIs error 8.58251298432e-06
T00 ERR ... 2026-5-15 13:20:41 Delta Etot -9.20792331272e-11
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:41 Iteration 9 of 100
T00 ERR ... 2026-5-15 13:20:41 Total Energy -40.2466843657
T00 ERR ... 2026-5-15 13:20:41 DIIs error 2.49233718519e-06
T00 ERR ... 2026-5-15 13:20:41 Delta Etot -2.45947262556e-10
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:41 Iteration 10 of 100
T00 ERR ... 2026-5-15 13:20:41 Total Energy -40.2466843657
T00 ERR ... 2026-5-15 13:20:41 DIIs error 6.99584682047e-07
T00 ERR ... 2026-5-15 13:20:41 Delta Etot -2.18847162614e-11
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:41 Iteration 11 of 100
T00 ERR ... 2026-5-15 13:20:41 Total Energy -40.2466843657
T00 ERR ... 2026-5-15 13:20:41 DIIs error 1.20052167262e-08
T00 ERR ... 2026-5-15 13:20:41 Delta Etot -1.76214598469e-12
T00 ERR ... 2026-5-15 13:20:41 Total Energy has converged to -1.76214598e-12[Ha] after 11 iterations. DIIS error is converged up to 1.20052167e-08
T00 ERR ... 2026-5-15 13:20:41 Final Single Point Energy -40.2466843657 Ha
T00 ERR ... 2026-5-15 13:20:41 Final Local Exc contribution -5.18438674197 Ha
T00 ERR ... 2026-5-15 13:20:41 Final Non Local Ex contribution -1.6392907299 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -10.1492587950
T00 ERR ... 1 2 -0.7136684224
T00 ERR ... 2 2 -0.4033854199
T00 ERR ... 3 2 -0.4027695135
T00 ERR ... 4 2 -0.4015055682
T00 ERR ... 5 0 +0.1600840536
T00 ERR ... 6 0 +0.2040549415
T00 ERR ... 7 0 +0.2064972625
T00 ERR ... 8 0 +0.2070151281
T00 ERR ... 9 0 +0.7225954352
T00 ERR ... 10 0 +0.7238934026
T00 ERR ... 11 0 +0.7260270156
T00 ERR ... 12 0 +1.0546664566
T00 ERR ... 13 0 +1.0858859500
T00 ERR ... 14 0 +1.0885031087
T00 ERR ... 15 0 +1.0894779290
T00 ERR ... 16 0 +1.7107209315
T00 ERR ... 2026-5-15 13:20:41 Electric Dipole is[e*bohr]:
dx=0.00684943426448
dy=0.00921442549315
dz=-0.00812527463585
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-5-15 13:20:41 DFT calculation took 1.619419699 seconds.
T00 ERR ... 2026-5-15 13:20:41 Evaluating polarregion 1
T00 ERR ... 2026-5-15 13:20:41 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... 2026-5-15 13:20:42 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-5-15 13:20:42 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-5-15 13:20:42 CG: #iterations: 0, estimated error: 1.83589513362e-05
T00 ERR ... Total static energy [hrt]= 0.0009102654542
T00 ERR ... Total polar energy [hrt]= -0.0006099814187
T00 ERR ... Total energy [hrt]= 0.0003002840355
T00 ERR ... 2026-5-15 13:20:42 Evaluating staticregion 2
T00 ERR ... 2026-5-15 13:20:42 Writing checkpoint to checkpoint_iter_3.hdf5
T00 ERR ... Region:qmregion 0 is converged deltaE=-1.488956954e-05 RMS Dmat=2.039532386e-06 MaxDmat=1.056655173e-05
T00 ERR ... 2026-5-15 13:20:42 Region:polarregion 1 is converged deltaE=2.832887326e-12
T00 ERR ... 2026-5-15 13:20:42 --Total Energy all regions -40.24638408
T00 ERR ... 2026-5-15 13:20:42 Job converged after 3 iterations.
T00 ERR ... Reporting job results
T00 ERR ... Requesting next job
T00 ERR ... Next job: ID = 1
T00 ERR ... Initial state: s1
T00 ERR ... Using overlap filter with threshold 0.8
T00 ERR ... Regions created
T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0
T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.093148125e-15
T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.867107131e-15
T00 ERR ... 2026-5-15 13:20:42 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb
T00 ERR ... 2026-5-15 13:20:42 --Inter Region SCF Iteration 1 of 50
T00 ERR ... 2026-5-15 13:20:42 Evaluating qmregion 0
T00 ERR ... 2026-5-15 13:20:42 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-5-15 13:20:42 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-5-15 13:20:42 Using 2 threads
T00 ERR ... 2026-5-15 13:20:42 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +30.3000 +1.2704 +5.5205
T00 ERR ... H +31.2392 +1.4802 +6.0301
T00 ERR ... H +30.4910 +0.6554 +4.6433
T00 ERR ... H +29.8500 +2.2100 +5.2100
T00 ERR ... H +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-5-15 13:20:42 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-5-15 13:20:42 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-5-15 13:20:42 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-5-15 13:20:42 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-5-15 13:20:42 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2026-5-15 13:20:42 Convergence Options:
T00 ERR ... Delta E [Ha]: 1e-07
T00 ERR ... DIIS max error: 1e-07
T00 ERR ... DIIS histlength: 20
T00 ERR ... ADIIS start: 0.8
T00 ERR ... DIIS start: 0.002
T00 ERR ... Deleting oldest element from DIIS hist
T00 ERR ... Levelshift[Ha]: 0
T00 ERR ... Levelshift end: 0.2
T00 ERR ... Mixing Parameter alpha: 0.7
T00 ERR ... 2026-5-15 13:20:42 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-5-15 13:20:42 Constructed independent particle hamiltonian
T00 ERR ... 2026-5-15 13:20:42 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-5-15 13:20:42 1350 External sites
T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0]
T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +65.3194 +7.4736 +9.6186 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +63.1170 +9.8077 +10.6203 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +64.7422 +7.9557 +12.9068 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +63.9128 -0.3996 +22.8673 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +63.0449 -1.1731 +21.1692 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +62.7676 +1.1530 +23.5795 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +64.0430 -1.8922 +24.2830 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +65.8004 +0.2810 +22.4122 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +61.7182 -0.4374 -3.3115 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +60.6600 -1.0798 -4.9554 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +63.3309 +0.6815 -3.9252 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +62.3800 -2.0623 -2.2148 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +60.5092 +0.7345 -2.1392 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +62.0402 +12.7739 +4.5175 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +60.1049 +13.3052 +4.0622 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +62.0812 +11.8167 +6.3372 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +63.2115 +14.4753 +4.6109 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +62.7769 +11.5084 +3.0803 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +60.6789 +14.3239 +12.6808 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +61.0756 +13.9461 +10.6972 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +61.0224 +16.3108 +13.0851 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +58.7327 +13.8328 +13.0580 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +61.9074 +13.1525 +13.8517 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +68.7870 +4.1961 +17.9521 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +68.2015 +2.4962 +18.9532 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +67.2445 +4.8625 +16.7665 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +70.4303 +3.7606 +16.7997 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +69.2964 +5.6503 +19.3130 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +54.0832 +4.4983 +27.1938 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +53.5372 +6.4564 +27.5139 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +52.9768 +3.2670 +28.4141 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +53.7249 +4.0062 +25.2278 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +56.0682 +4.2330 +27.6278 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +63.8174 +6.3112 -1.0788 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +65.2393 +6.4796 +0.3993 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +62.4364 +4.8836 -0.5459 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +64.7422 +5.7637 -2.8384 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +62.8903 +8.1258 -1.3455 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +64.1752 +19.2751 +7.8615 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +62.9276 +19.0860 +6.2359 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +63.4396 +18.1623 +9.4267 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +66.0461 +18.6138 +7.3699 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +64.2509 +21.2405 +8.4282 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... C +61.3975 +17.7254 +18.4625 -0.3282 +0.0000 +0.0000 +0.0000
T00 ERR ... H +60.9990 +19.0346 +16.9256 +0.0824 +0.0000 +0.0000 +0.0000
T00 ERR ... H +61.0958 +18.6680 +20.2653 +0.0822 +0.0000 +0.0000 +0.0000
T00 ERR ... H +60.1502 +16.1005 +18.3303 +0.0817 +0.0000 +0.0000 +0.0000
T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 +0.0000 +0.0000 +0.0000
T00 ERR ... ... (1300 sites not displayed)
T00 ERR ... 2026-5-15 13:20:42 Filled DFT external multipole potential matrix
T00 ERR ... 2026-5-15 13:20:42 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-5-15 13:20:42 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-5-15 13:20:42 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-5-15 13:20:42 Setup Initial Guess using: atom
T00 ERR ... 2026-5-15 13:20:42 Calculating atom density for C
T00 ERR ... 2026-5-15 13:20:43 Calculating atom density for H
T00 ERR ... 2026-5-15 13:20:43 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:43 Iteration 1 of 100
T00 ERR ... 2026-5-15 13:20:43 Total Energy -40.172292164
T00 ERR ... 2026-5-15 13:20:43 DIIs error 0.212621735565
T00 ERR ... 2026-5-15 13:20:43 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:43 Iteration 2 of 100
T00 ERR ... 2026-5-15 13:20:43 Total Energy -40.2016986091
T00 ERR ... 2026-5-15 13:20:43 DIIs error 0.126259076498
T00 ERR ... 2026-5-15 13:20:43 Delta Etot -0.0294064451101
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:43 Iteration 3 of 100
T00 ERR ... 2026-5-15 13:20:43 Total Energy -40.2152523639
T00 ERR ... 2026-5-15 13:20:43 DIIs error 0.0787263882965
T00 ERR ... 2026-5-15 13:20:43 Delta Etot -0.0135537548184
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:43 Iteration 4 of 100
T00 ERR ... 2026-5-15 13:20:43 Total Energy -40.2406018585
T00 ERR ... 2026-5-15 13:20:43 DIIs error 0.0266903820968
T00 ERR ... 2026-5-15 13:20:43 Delta Etot -0.0253494946516
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:43 Iteration 5 of 100
T00 ERR ... 2026-5-15 13:20:43 Total Energy -40.2405175866
T00 ERR ... 2026-5-15 13:20:43 DIIs error 0.0279427856112
T00 ERR ... 2026-5-15 13:20:43 Delta Etot 8.42719583076e-05
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:43 Iteration 6 of 100
T00 ERR ... 2026-5-15 13:20:43 Total Energy -40.2424136506
T00 ERR ... 2026-5-15 13:20:43 DIIs error 0.000275331118682
T00 ERR ... 2026-5-15 13:20:43 Delta Etot -0.00189606401684
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:43 Iteration 7 of 100
T00 ERR ... 2026-5-15 13:20:43 Total Energy -40.2424138451
T00 ERR ... 2026-5-15 13:20:43 DIIs error 1.6672717392e-05
T00 ERR ... 2026-5-15 13:20:43 Delta Etot -1.94532432829e-07
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:43 Iteration 8 of 100
T00 ERR ... 2026-5-15 13:20:43 Total Energy -40.2424138452
T00 ERR ... 2026-5-15 13:20:43 DIIs error 8.58596698309e-06
T00 ERR ... 2026-5-15 13:20:43 Delta Etot -9.11057895792e-11
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:43 Iteration 9 of 100
T00 ERR ... 2026-5-15 13:20:43 Total Energy -40.2424138455
T00 ERR ... 2026-5-15 13:20:43 DIIs error 2.48685028407e-06
T00 ERR ... 2026-5-15 13:20:43 Delta Etot -2.46380693625e-10
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:43 Iteration 10 of 100
T00 ERR ... 2026-5-15 13:20:43 Total Energy -40.2424138455
T00 ERR ... 2026-5-15 13:20:43 DIIs error 6.9871597313e-07
T00 ERR ... 2026-5-15 13:20:43 Delta Etot -2.1778134851e-11
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:43 Iteration 11 of 100
T00 ERR ... 2026-5-15 13:20:43 Total Energy -40.2424138455
T00 ERR ... 2026-5-15 13:20:43 DIIs error 1.20172089595e-08
T00 ERR ... 2026-5-15 13:20:43 Delta Etot -1.7763568394e-12
T00 ERR ... 2026-5-15 13:20:43 Total Energy has converged to -1.77635684e-12[Ha] after 11 iterations. DIIS error is converged up to 1.2017209e-08
T00 ERR ... 2026-5-15 13:20:43 Final Single Point Energy -40.2424138455 Ha
T00 ERR ... 2026-5-15 13:20:43 Final Local Exc contribution -5.18435612596 Ha
T00 ERR ... 2026-5-15 13:20:43 Final Non Local Ex contribution -1.63928270027 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -10.1489317527
T00 ERR ... 1 2 -0.7132904410
T00 ERR ... 2 2 -0.4030713272
T00 ERR ... 3 2 -0.4023963806
T00 ERR ... 4 2 -0.4011120793
T00 ERR ... 5 0 +0.1603096277
T00 ERR ... 6 0 +0.2042082499
T00 ERR ... 7 0 +0.2067242790
T00 ERR ... 8 0 +0.2073711846
T00 ERR ... 9 0 +0.7230331627
T00 ERR ... 10 0 +0.7243405881
T00 ERR ... 11 0 +0.7264635791
T00 ERR ... 12 0 +1.0550127628
T00 ERR ... 13 0 +1.0860845420
T00 ERR ... 14 0 +1.0887857977
T00 ERR ... 15 0 +1.0898327460
T00 ERR ... 16 0 +1.7110608067
T00 ERR ... 2026-5-15 13:20:43 Electric Dipole is[e*bohr]:
dx=0.00699744426782
dy=0.00987002180393
dz=-0.00920995432874
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-5-15 13:20:43 DFT calculation took 1.612847627 seconds.
T00 ERR ... 2026-5-15 13:20:43 RPA level range [0:16]
T00 ERR ... 2026-5-15 13:20:43 GW level range [0:16]
T00 ERR ... 2026-5-15 13:20:43 BSE level range occ[0:4] virt[5:16]
T00 ERR ... BSE type: full
T00 ERR ... 2026-5-15 13:20:43 BSE Hamiltonian has size 120x120
T00 ERR ... BSE without Hqp offdiagonal elements
T00 ERR ... Running GW as: G0W0
T00 ERR ... qp_sc_limit [Hartree]: 1e-05
T00 ERR ... Tasks:
T00 ERR ... GW
T00 ERR ... singlets
T00 ERR ... triplets
T00 ERR ... Sigma integration: ppm
T00 ERR ... eta: 0.001
T00 ERR ... QP solver: grid
T00 ERR ... QP full window half-width: 0.75
T00 ERR ... QP dense spacing: 0.002
T00 ERR ... QP adaptive shell width: 0.025
T00 ERR ... QP adaptive shell count: 0
T00 ERR ... QP root finder: bisection
T00 ERR ... 2026-5-15 13:20:43 Using 2 threads
T00 ERR ... 2026-5-15 13:20:43 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-5-15 13:20:43 Molecule Coordinates [A]
T00 ERR ... 0 C 30.3000 1.2704 5.5205
T00 ERR ... 1 H 31.2392 1.4802 6.0301
T00 ERR ... 2 H 30.4910 0.6554 4.6433
T00 ERR ... 3 H 29.8500 2.2100 5.2100
T00 ERR ... 4 H 29.6200 0.7500 6.2000
T00 ERR ... 2026-5-15 13:20:43 DFT data was created by xtp
T00 ERR ... 2026-5-15 13:20:43 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-5-15 13:20:43 Filled DFT Basis of size 17
T00 ERR ... 2026-5-15 13:20:43 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-5-15 13:20:43 Filled Auxbasis of size 104
T00 ERR ... 2026-5-15 13:20:43 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-5-15 13:20:43 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-5-15 13:20:43 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-5-15 13:20:43 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-5-15 13:20:43 Calculated exchange-correlation expectation values
T00 ERR ... 2026-5-15 13:20:43 Calculated Hartree exchange contribution
T00 ERR ... 2026-5-15 13:20:43 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ... DeltaHLGap = +0.215367 Hartree
T00 ERR ... Level = 0 DFT = -10.1489 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5516
T00 ERR ... Level = 1 DFT = -0.7133 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8252
T00 ERR ... Level = 2 DFT = -0.4031 VXC = -0.3961 S-X = -0.5289 S-C = +0.0325 GWA = -0.5033
T00 ERR ... Level = 3 DFT = -0.4024 VXC = -0.3967 S-X = -0.5298 S-C = +0.0328 GWA = -0.5026
T00 ERR ... HOMO = 4 DFT = -0.4011 VXC = -0.3967 S-X = -0.5297 S-C = +0.0327 GWA = -0.5013
T00 ERR ... LUMO = 5 DFT = +0.1603 VXC = -0.2414 S-X = -0.1016 S-C = -0.0247 GWA = +0.2755
T00 ERR ... Level = 6 DFT = +0.2042 VXC = -0.2616 S-X = -0.1100 S-C = -0.0238 GWA = +0.3320
T00 ERR ... Level = 7 DFT = +0.2067 VXC = -0.2615 S-X = -0.1099 S-C = -0.0238 GWA = +0.3345
T00 ERR ... Level = 8 DFT = +0.2074 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3351
T00 ERR ... Level = 9 DFT = +0.7230 VXC = -0.3180 S-X = -0.1080 S-C = -0.0635 GWA = +0.8695
T00 ERR ... Level = 10 DFT = +0.7243 VXC = -0.3181 S-X = -0.1079 S-C = -0.0637 GWA = +0.8708
T00 ERR ... Level = 11 DFT = +0.7265 VXC = -0.3182 S-X = -0.1076 S-C = -0.0643 GWA = +0.8727
T00 ERR ... Level = 12 DFT = +1.0550 VXC = -0.4047 S-X = -0.1334 S-C = -0.0315 GWA = +1.2948
T00 ERR ... Level = 13 DFT = +1.0861 VXC = -0.3954 S-X = -0.1270 S-C = -0.1727 GWA = +1.1818
T00 ERR ... Level = 14 DFT = +1.0888 VXC = -0.3952 S-X = -0.1270 S-C = -0.1725 GWA = +1.1844
T00 ERR ... Level = 15 DFT = +1.0898 VXC = -0.3955 S-X = -0.1272 S-C = -0.1729 GWA = +1.1853
T00 ERR ... Level = 16 DFT = +1.7111 VXC = -0.3559 S-X = -0.1045 S-C = -0.0295 GWA = +1.9329
T00 ERR ... 2026-5-15 13:20:43 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-5-15 13:20:43 Full quasiparticle Hamiltonian
T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ... Level = 0 PQP = -10.551640 DQP = -10.551824
T00 ERR ... Level = 1 PQP = -0.825202 DQP = -0.825580
T00 ERR ... Level = 2 PQP = -0.503333 DQP = -0.503551
T00 ERR ... Level = 3 PQP = -0.502605 DQP = -0.502815
T00 ERR ... HOMO = 4 PQP = -0.501297 DQP = -0.501526
T00 ERR ... LUMO = 5 PQP = +0.275492 DQP = +0.267593
T00 ERR ... Level = 6 PQP = +0.331983 DQP = +0.330537
T00 ERR ... Level = 7 PQP = +0.334470 DQP = +0.332640
T00 ERR ... Level = 8 PQP = +0.335069 DQP = +0.333437
T00 ERR ... Level = 9 PQP = +0.869487 DQP = +0.867409
T00 ERR ... Level = 10 PQP = +0.870811 DQP = +0.868845
T00 ERR ... Level = 11 PQP = +0.872738 DQP = +0.870822
T00 ERR ... Level = 12 PQP = +1.294774 DQP = +1.185130
T00 ERR ... Level = 13 PQP = +1.181778 DQP = +1.188051
T00 ERR ... Level = 14 PQP = +1.184420 DQP = +1.189868
T00 ERR ... Level = 15 PQP = +1.185280 DQP = +1.289399
T00 ERR ... Level = 16 PQP = +1.932943 DQP = +1.946733
T00 ERR ... 2026-5-15 13:20:43 Diagonalized QP Hamiltonian
T00 ERR ... 2026-5-15 13:20:43 GW calculation took 0.092616951 seconds.
T00 ERR ... 2026-5-15 13:20:43 Setup Full triplet hamiltonian
T00 ERR ... 2026-5-15 13:20:43 Davidson Solver using 2 threads.
T00 ERR ... 2026-5-15 13:20:43 Tolerance : 0.0001
T00 ERR ... 2026-5-15 13:20:43 DPR Correction
T00 ERR ... 2026-5-15 13:20:43 Matrix size : 120x120
T00 ERR ... 2026-5-15 13:20:43 iter Search Space Norm
T00 ERR ... 2026-5-15 13:20:43 0 40 9.28e-02 0.00% converged
T00 ERR ... 2026-5-15 13:20:43 1 55 9.92e-03 0.00% converged
T00 ERR ... 2026-5-15 13:20:43 2 70 2.32e-04 60.00% converged
T00 ERR ... 2026-5-15 13:20:43 3 76 2.27e-05 100.00% converged
T00 ERR ... 2026-5-15 13:20:43 Davidson converged after 3 iterations.
T00 ERR ... 2026-5-15 13:20:43-----------------------------------
T00 ERR ... 2026-5-15 13:20:43- Davidson ran for 0.014408118secs.
T00 ERR ... 2026-5-15 13:20:43-----------------------------------
T00 ERR ... 2026-5-15 13:20:43 Solved BSE for triplets
T00 ERR ... ====== triplet energies (eV) ======
T00 ERR ... T = 1 Omega = +11.665644192142 eV lamdba = +106.30 nm <FT> = +23.0862 <K_d> = -11.4205
T00 ERR ...
T00 ERR ... T = 2 Omega = +11.774958412552 eV lamdba = +105.31 nm <FT> = +23.0194 <K_d> = -11.2445
T00 ERR ...
T00 ERR ... T = 3 Omega = +11.809057532135 eV lamdba = +105.00 nm <FT> = +22.3315 <K_d> = -10.5225
T00 ERR ...
T00 ERR ... T = 4 Omega = +11.826305032684 eV lamdba = +104.85 nm <FT> = +22.2631 <K_d> = -10.4368
T00 ERR ...
T00 ERR ... T = 5 Omega = +13.748846529021 eV lamdba = +90.19 nm <FT> = +22.2967 <K_d> = -8.5479
T00 ERR ...
T00 ERR ... T = 6 Omega = +13.797784661112 eV lamdba = +89.87 nm <FT> = +22.3234 <K_d> = -8.5257
T00 ERR ...
T00 ERR ... T = 7 Omega = +13.888818788743 eV lamdba = +89.28 nm <FT> = +22.3631 <K_d> = -8.4743
T00 ERR ...
T00 ERR ... T = 8 Omega = +14.201864687901 eV lamdba = +87.31 nm <FT> = +22.8286 <K_d> = -8.6267
T00 ERR ... HOMO-0 -> LUMO+1 : 53.2%
T00 ERR ...
T00 ERR ... T = 9 Omega = +14.219658214990 eV lamdba = +87.20 nm <FT> = +22.8548 <K_d> = -8.6351
T00 ERR ...
T00 ERR ... T = 10 Omega = +14.350517166255 eV lamdba = +86.41 nm <FT> = +22.8512 <K_d> = -8.5007
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:43 Setup Full singlet hamiltonian
T00 ERR ... 2026-5-15 13:20:43 Davidson Solver using 2 threads.
T00 ERR ... 2026-5-15 13:20:43 Tolerance : 0.0001
T00 ERR ... 2026-5-15 13:20:43 DPR Correction
T00 ERR ... 2026-5-15 13:20:43 Matrix size : 120x120
T00 ERR ... 2026-5-15 13:20:43 iter Search Space Norm
T00 ERR ... 2026-5-15 13:20:43 0 40 1.12e-01 0.00% converged
T00 ERR ... 2026-5-15 13:20:43 1 55 4.77e-03 0.00% converged
T00 ERR ... 2026-5-15 13:20:43 2 70 1.13e-04 80.00% converged
T00 ERR ... 2026-5-15 13:20:43 3 77 2.85e-05 100.00% converged
T00 ERR ... 2026-5-15 13:20:43 Davidson converged after 3 iterations.
T00 ERR ... 2026-5-15 13:20:43-----------------------------------
T00 ERR ... 2026-5-15 13:20:43- Davidson ran for 0.013728762secs.
T00 ERR ... 2026-5-15 13:20:43-----------------------------------
T00 ERR ... 2026-5-15 13:20:43 Solved BSE for singlets
T00 ERR ... ====== singlet energies (eV) ======
T00 ERR ... S = 1 Omega = +13.885573563424 eV lamdba = +89.30 nm <FT> = +21.2565 <K_x> = +1.0501 <K_d> = -8.4211
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5170 dy = -0.4956 dz = +0.3957 |d|^2 = +0.6694 f = +0.2277
T00 ERR ... HOMO-0 -> LUMO+0 : 99.6%
T00 ERR ...
T00 ERR ... S = 2 Omega = +13.922946938065 eV lamdba = +89.06 nm <FT> = +21.2950 <K_x> = +1.0609 <K_d> = -8.4329
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.2394 dy = +0.6280 dz = +0.4924 |d|^2 = +0.6942 f = +0.2368
T00 ERR ... HOMO-1 -> LUMO+0 : 99.4%
T00 ERR ...
T00 ERR ... S = 3 Omega = +13.951081504047 eV lamdba = +88.88 nm <FT> = +21.3243 <K_x> = +1.1321 <K_d> = -8.5054
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6422 dy = -0.2431 dz = +0.5841 |d|^2 = +0.8127 f = +0.2778
T00 ERR ... HOMO-2 -> LUMO+0 : 99.5%
T00 ERR ...
T00 ERR ... S = 4 Omega = +14.588388209599 eV lamdba = +85.00 nm <FT> = +22.7978 <K_x> = +0.2774 <K_d> = -8.4867
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1094 dy = +0.0315 dz = -0.0353 |d|^2 = +0.0142 f = +0.0051
T00 ERR ... HOMO-0 -> LUMO+1 : 58.7%
T00 ERR ...
T00 ERR ... S = 5 Omega = +14.611887444396 eV lamdba = +84.86 nm <FT> = +22.8232 <K_x> = +0.2741 <K_d> = -8.4854
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0014 dy = -0.0784 dz = -0.0871 |d|^2 = +0.0137 f = +0.0049
T00 ERR ...
T00 ERR ... S = 6 Omega = +14.625395691632 eV lamdba = +84.78 nm <FT> = +22.8467 <K_x> = +0.2585 <K_d> = -8.4797
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0126 dy = -0.0115 dz = -0.0046 |d|^2 = +0.0003 f = +0.0001
T00 ERR ...
T00 ERR ... S = 7 Omega = +14.968917006531 eV lamdba = +82.84 nm <FT> = +22.8328 <K_x> = +0.7085 <K_d> = -8.5725
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0255 dy = -0.0025 dz = +0.0434 |d|^2 = +0.0025 f = +0.0009
T00 ERR ...
T00 ERR ... S = 8 Omega = +14.985603294105 eV lamdba = +82.75 nm <FT> = +22.8504 <K_x> = +0.7057 <K_d> = -8.5705
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0095 dy = -0.0298 dz = -0.0090 |d|^2 = +0.0011 f = +0.0004
T00 ERR ...
T00 ERR ... S = 9 Omega = +16.009270727635 eV lamdba = +77.46 nm <FT> = +23.1898 <K_x> = +2.2410 <K_d> = -9.4215
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9436 dy = +0.9034 dz = -0.5294 |d|^2 = +1.9867 f = +0.7792
T00 ERR ... HOMO-2 -> LUMO+1 : 60.0%
T00 ERR ...
T00 ERR ... S = 10 Omega = +16.024606157821 eV lamdba = +77.38 nm <FT> = +23.2167 <K_x> = +2.3086 <K_d> = -9.5007
T00 ERR ... TrDipole length gauge[e*bohr] dx = +1.0481 dy = -0.9548 dz = +0.2602 |d|^2 = +2.0780 f = +0.8158
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:43 BSE calculation took 0.031048839 seconds.
T00 ERR ... 2026-5-15 13:20:43 GWBSE calculation finished
T00 ERR ... Filter overlap not used in first iteration as it needs a reference state
T00 ERR ... No State found by tracker using last state: s1
T00 ERR ... 2026-5-15 13:20:43 Evaluating polarregion 1
T00 ERR ... 2026-5-15 13:20:43 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-5-15 13:20:44 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-5-15 13:20:44 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-5-15 13:20:44 CG: #iterations: 6, estimated error: 2.16159901636e-05
T00 ERR ... Total static energy [hrt]= 0.0009102654542
T00 ERR ... Total polar energy [hrt]= 0.000119503738
T00 ERR ... Total energy [hrt]= 0.001029769192
T00 ERR ... 2026-5-15 13:20:44 Evaluating staticregion 2
T00 ERR ... 2026-5-15 13:20:44 Writing checkpoint to checkpoint_iter_1.hdf5
T00 ERR ... Region:qmregion 0 is not converged deltaE=-39.73212842 RMS Dmat=0.5787786861 MaxDmat=6.406578069
T00 ERR ... 2026-5-15 13:20:44 Region:polarregion 1 is not converged deltaE=0.001029769192
T00 ERR ... 2026-5-15 13:20:44 --Total Energy all regions -39.73109866
T00 ERR ... 2026-5-15 13:20:44 --Inter Region SCF Iteration 2 of 50
T00 ERR ... 2026-5-15 13:20:44 Evaluating qmregion 0
T00 ERR ... 2026-5-15 13:20:44 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-5-15 13:20:44 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-5-15 13:20:44 Using 2 threads
T00 ERR ... 2026-5-15 13:20:44 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +30.3000 +1.2704 +5.5205
T00 ERR ... H +31.2392 +1.4802 +6.0301
T00 ERR ... H +30.4910 +0.6554 +4.6433
T00 ERR ... H +29.8500 +2.2100 +5.2100
T00 ERR ... H +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-5-15 13:20:44 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-5-15 13:20:44 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-5-15 13:20:44 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-5-15 13:20:44 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-5-15 13:20:44 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2026-5-15 13:20:44 Convergence Options:
T00 ERR ... Delta E [Ha]: 1e-07
T00 ERR ... DIIS max error: 1e-07
T00 ERR ... DIIS histlength: 20
T00 ERR ... ADIIS start: 0.8
T00 ERR ... DIIS start: 0.002
T00 ERR ... Deleting oldest element from DIIS hist
T00 ERR ... Levelshift[Ha]: 0
T00 ERR ... Levelshift end: 0.2
T00 ERR ... Mixing Parameter alpha: 0.7
T00 ERR ... 2026-5-15 13:20:44 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-5-15 13:20:44 Constructed independent particle hamiltonian
T00 ERR ... 2026-5-15 13:20:44 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-5-15 13:20:44 1350 External sites
T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0]
T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0058 -0.0022 -0.0061
T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0056 -0.0018 +0.0008
T00 ERR ... H +65.3194 +7.4736 +9.6186 +0.0822 +0.0027 -0.0011 -0.0015
T00 ERR ... H +63.1170 +9.8077 +10.6203 +0.0817 +0.0015 -0.0001 +0.0012
T00 ERR ... H +64.7422 +7.9557 +12.9068 +0.0819 +0.0035 +0.0028 -0.0017
T00 ERR ... C +63.9128 -0.3996 +22.8673 -0.3282 -0.0024 +0.0020 +0.0047
T00 ERR ... H +63.0449 -1.1731 +21.1692 +0.0824 +0.0003 -0.0001 +0.0013
T00 ERR ... H +62.7676 +1.1530 +23.5795 +0.0822 -0.0013 +0.0050 +0.0020
T00 ERR ... H +64.0430 -1.8922 +24.2830 +0.0817 +0.0011 -0.0001 -0.0010
T00 ERR ... H +65.8004 +0.2810 +22.4122 +0.0819 -0.0034 -0.0007 +0.0014
T00 ERR ... C +61.7182 -0.4374 -3.3115 -0.3282 +0.0001 -0.0015 +0.0011
T00 ERR ... H +60.6600 -1.0798 -4.9554 +0.0824 +0.0012 +0.0015 +0.0013
T00 ERR ... H +63.3309 +0.6815 -3.9252 +0.0822 -0.0012 -0.0017 -0.0005
T00 ERR ... H +62.3800 -2.0623 -2.2148 +0.0817 +0.0011 -0.0017 +0.0013
T00 ERR ... H +60.5092 +0.7345 -2.1392 +0.0819 -0.0025 -0.0034 -0.0018
T00 ERR ... C +62.0402 +12.7739 +4.5175 -0.3282 +0.0026 -0.0001 +0.0023
T00 ERR ... H +60.1049 +13.3052 +4.0622 +0.0824 +0.0003 -0.0015 -0.0007
T00 ERR ... H +62.0812 +11.8167 +6.3372 +0.0822 +0.0005 -0.0026 -0.0011
T00 ERR ... H +63.2115 +14.4753 +4.6109 +0.0817 +0.0027 +0.0020 +0.0014
T00 ERR ... H +62.7769 +11.5084 +3.0803 +0.0819 -0.0003 -0.0010 +0.0009
T00 ERR ... C +60.6789 +14.3239 +12.6808 -0.3282 -0.0018 +0.0020 +0.0011
T00 ERR ... H +61.0756 +13.9461 +10.6972 +0.0824 -0.0037 +0.0035 -0.0005
T00 ERR ... H +61.0224 +16.3108 +13.0851 +0.0822 -0.0001 +0.0002 +0.0032
T00 ERR ... H +58.7327 +13.8328 +13.0580 +0.0817 +0.0008 -0.0006 +0.0001
T00 ERR ... H +61.9074 +13.1525 +13.8517 +0.0819 -0.0006 -0.0010 +0.0034
T00 ERR ... C +68.7870 +4.1961 +17.9521 -0.3282 +0.0042 +0.0005 +0.0056
T00 ERR ... H +68.2015 +2.4962 +18.9532 +0.0824 +0.0000 -0.0003 -0.0016
T00 ERR ... H +67.2445 +4.8625 +16.7665 +0.0822 +0.0008 -0.0030 +0.0023
T00 ERR ... H +70.4303 +3.7606 +16.7997 +0.0817 -0.0009 +0.0011 +0.0003
T00 ERR ... H +69.2964 +5.6503 +19.3130 +0.0819 +0.0010 +0.0008 +0.0052
T00 ERR ... C +54.0832 +4.4983 +27.1938 -0.3282 -0.0004 -0.0022 -0.0010
T00 ERR ... H +53.5372 +6.4564 +27.5139 +0.0824 -0.0011 -0.0013 +0.0003
T00 ERR ... H +52.9768 +3.2670 +28.4141 +0.0822 -0.0007 -0.0013 +0.0003
T00 ERR ... H +53.7249 +4.0062 +25.2278 +0.0817 +0.0022 -0.0006 +0.0005
T00 ERR ... H +56.0682 +4.2330 +27.6278 +0.0819 -0.0030 +0.0015 -0.0015
T00 ERR ... C +63.8174 +6.3112 -1.0788 -0.3282 -0.0006 -0.0003 +0.0002
T00 ERR ... H +65.2393 +6.4796 +0.3993 +0.0824 -0.0003 -0.0010 +0.0017
T00 ERR ... H +62.4364 +4.8836 -0.5459 +0.0822 +0.0021 +0.0010 -0.0005
T00 ERR ... H +64.7422 +5.7637 -2.8384 +0.0817 -0.0005 +0.0028 +0.0004
T00 ERR ... H +62.8903 +8.1258 -1.3455 +0.0819 -0.0005 -0.0016 -0.0035
T00 ERR ... C +64.1752 +19.2751 +7.8615 -0.3282 +0.0049 -0.0004 +0.0007
T00 ERR ... H +62.9276 +19.0860 +6.2359 +0.0824 -0.0011 +0.0003 +0.0022
T00 ERR ... H +63.4396 +18.1623 +9.4267 +0.0822 +0.0012 -0.0004 -0.0002
T00 ERR ... H +66.0461 +18.6138 +7.3699 +0.0817 +0.0012 -0.0011 -0.0000
T00 ERR ... H +64.2509 +21.2405 +8.4282 +0.0819 +0.0017 +0.0006 -0.0004
T00 ERR ... C +61.3975 +17.7254 +18.4625 -0.3282 +0.0022 -0.0005 +0.0022
T00 ERR ... H +60.9990 +19.0346 +16.9256 +0.0824 -0.0003 +0.0011 +0.0001
T00 ERR ... H +61.0958 +18.6680 +20.2653 +0.0822 +0.0002 -0.0000 +0.0001
T00 ERR ... H +60.1502 +16.1005 +18.3303 +0.0817 +0.0029 +0.0004 -0.0008
T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0013 -0.0006 +0.0013
T00 ERR ... ... (1300 sites not displayed)
T00 ERR ... 2026-5-15 13:20:44 Filled DFT external multipole potential matrix
T00 ERR ... 2026-5-15 13:20:44 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-5-15 13:20:44 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-5-15 13:20:44 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-5-15 13:20:44 Setup Initial Guess using: atom
T00 ERR ... 2026-5-15 13:20:44 Calculating atom density for C
T00 ERR ... 2026-5-15 13:20:45 Calculating atom density for H
T00 ERR ... 2026-5-15 13:20:45 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:45 Iteration 1 of 100
T00 ERR ... 2026-5-15 13:20:45 Total Energy -40.1620135808
T00 ERR ... 2026-5-15 13:20:45 DIIs error 0.212589691035
T00 ERR ... 2026-5-15 13:20:45 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:45 Iteration 2 of 100
T00 ERR ... 2026-5-15 13:20:45 Total Energy -40.1913943787
T00 ERR ... 2026-5-15 13:20:45 DIIs error 0.126245957713
T00 ERR ... 2026-5-15 13:20:45 Delta Etot -0.0293807979535
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:45 Iteration 3 of 100
T00 ERR ... 2026-5-15 13:20:45 Total Energy -40.2049359062
T00 ERR ... 2026-5-15 13:20:45 DIIs error 0.0787234087786
T00 ERR ... 2026-5-15 13:20:45 Delta Etot -0.013541527427
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:45 Iteration 4 of 100
T00 ERR ... 2026-5-15 13:20:45 Total Energy -40.2302647466
T00 ERR ... 2026-5-15 13:20:45 DIIs error 0.0267021286871
T00 ERR ... 2026-5-15 13:20:45 Delta Etot -0.0253288404083
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:45 Iteration 5 of 100
T00 ERR ... 2026-5-15 13:20:45 Total Energy -40.2301796604
T00 ERR ... 2026-5-15 13:20:45 DIIs error 0.0279588414241
T00 ERR ... 2026-5-15 13:20:45 Delta Etot 8.50861446509e-05
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:45 Iteration 6 of 100
T00 ERR ... 2026-5-15 13:20:45 Total Energy -40.2320743491
T00 ERR ... 2026-5-15 13:20:45 DIIs error 0.000278365086226
T00 ERR ... 2026-5-15 13:20:45 Delta Etot -0.00189468871921
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:45 Iteration 7 of 100
T00 ERR ... 2026-5-15 13:20:45 Total Energy -40.2320745481
T00 ERR ... 2026-5-15 13:20:45 DIIs error 1.65842532585e-05
T00 ERR ... 2026-5-15 13:20:45 Delta Etot -1.98952896824e-07
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:45 Iteration 8 of 100
T00 ERR ... 2026-5-15 13:20:45 Total Energy -40.2320745482
T00 ERR ... 2026-5-15 13:20:45 DIIs error 8.57831362525e-06
T00 ERR ... 2026-5-15 13:20:45 Delta Etot -8.56488213685e-11
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:45 Iteration 9 of 100
T00 ERR ... 2026-5-15 13:20:45 Total Energy -40.2320745484
T00 ERR ... 2026-5-15 13:20:45 DIIs error 2.5153259839e-06
T00 ERR ... 2026-5-15 13:20:45 Delta Etot -2.45336195803e-10
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:45 Iteration 10 of 100
T00 ERR ... 2026-5-15 13:20:45 Total Energy -40.2320745485
T00 ERR ... 2026-5-15 13:20:45 DIIs error 7.06915364201e-07
T00 ERR ... 2026-5-15 13:20:45 Delta Etot -2.2254198484e-11
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:45 Iteration 11 of 100
T00 ERR ... 2026-5-15 13:20:45 Total Energy -40.2320745485
T00 ERR ... 2026-5-15 13:20:45 DIIs error 1.19820526264e-08
T00 ERR ... 2026-5-15 13:20:45 Delta Etot -1.78346226676e-12
T00 ERR ... 2026-5-15 13:20:45 Total Energy has converged to -1.78346227e-12[Ha] after 11 iterations. DIIS error is converged up to 1.19820526e-08
T00 ERR ... 2026-5-15 13:20:45 Final Single Point Energy -40.2320745485 Ha
T00 ERR ... 2026-5-15 13:20:45 Final Local Exc contribution -5.18430257235 Ha
T00 ERR ... 2026-5-15 13:20:45 Final Non Local Ex contribution -1.63926814265 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -10.1480530669
T00 ERR ... 1 2 -0.7123317991
T00 ERR ... 2 2 -0.4027758092
T00 ERR ... 3 2 -0.4015735952
T00 ERR ... 4 2 -0.3994523264
T00 ERR ... 5 0 +0.1608149166
T00 ERR ... 6 0 +0.2036689085
T00 ERR ... 7 0 +0.2075632504
T00 ERR ... 8 0 +0.2096886921
T00 ERR ... 9 0 +0.7240276600
T00 ERR ... 10 0 +0.7252856468
T00 ERR ... 11 0 +0.7276690664
T00 ERR ... 12 0 +1.0556848510
T00 ERR ... 13 0 +1.0858930777
T00 ERR ... 14 0 +1.0898631399
T00 ERR ... 15 0 +1.0916784822
T00 ERR ... 16 0 +1.7119905469
T00 ERR ... 2026-5-15 13:20:45 Electric Dipole is[e*bohr]:
dx=0.0112642363405
dy=0.0290114923583
dz=-0.0123203747436
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-5-15 13:20:45 DFT calculation took 1.612046023 seconds.
T00 ERR ... 2026-5-15 13:20:45 RPA level range [0:16]
T00 ERR ... 2026-5-15 13:20:45 GW level range [0:16]
T00 ERR ... 2026-5-15 13:20:45 BSE level range occ[0:4] virt[5:16]
T00 ERR ... BSE type: full
T00 ERR ... 2026-5-15 13:20:45 BSE Hamiltonian has size 120x120
T00 ERR ... BSE without Hqp offdiagonal elements
T00 ERR ... Running GW as: G0W0
T00 ERR ... qp_sc_limit [Hartree]: 1e-05
T00 ERR ... Tasks:
T00 ERR ... GW
T00 ERR ... singlets
T00 ERR ... triplets
T00 ERR ... Sigma integration: ppm
T00 ERR ... eta: 0.001
T00 ERR ... QP solver: grid
T00 ERR ... QP full window half-width: 0.75
T00 ERR ... QP dense spacing: 0.002
T00 ERR ... QP adaptive shell width: 0.025
T00 ERR ... QP adaptive shell count: 0
T00 ERR ... QP root finder: bisection
T00 ERR ... 2026-5-15 13:20:45 Using 2 threads
T00 ERR ... 2026-5-15 13:20:45 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-5-15 13:20:45 Molecule Coordinates [A]
T00 ERR ... 0 C 30.3000 1.2704 5.5205
T00 ERR ... 1 H 31.2392 1.4802 6.0301
T00 ERR ... 2 H 30.4910 0.6554 4.6433
T00 ERR ... 3 H 29.8500 2.2100 5.2100
T00 ERR ... 4 H 29.6200 0.7500 6.2000
T00 ERR ... 2026-5-15 13:20:45 DFT data was created by xtp
T00 ERR ... 2026-5-15 13:20:45 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-5-15 13:20:45 Filled DFT Basis of size 17
T00 ERR ... 2026-5-15 13:20:45 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-5-15 13:20:45 Filled Auxbasis of size 104
T00 ERR ... 2026-5-15 13:20:45 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-5-15 13:20:45 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-5-15 13:20:46 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-5-15 13:20:46 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-5-15 13:20:46 Calculated exchange-correlation expectation values
T00 ERR ... 2026-5-15 13:20:46 Calculated Hartree exchange contribution
T00 ERR ... 2026-5-15 13:20:46 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ... DeltaHLGap = +0.215441 Hartree
T00 ERR ... Level = 0 DFT = -10.1481 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5507
T00 ERR ... Level = 1 DFT = -0.7123 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8242
T00 ERR ... Level = 2 DFT = -0.4028 VXC = -0.3960 S-X = -0.5287 S-C = +0.0325 GWA = -0.5031
T00 ERR ... Level = 3 DFT = -0.4016 VXC = -0.3967 S-X = -0.5297 S-C = +0.0328 GWA = -0.5018
T00 ERR ... HOMO = 4 DFT = -0.3995 VXC = -0.3969 S-X = -0.5299 S-C = +0.0329 GWA = -0.4996
T00 ERR ... LUMO = 5 DFT = +0.1608 VXC = -0.2416 S-X = -0.1017 S-C = -0.0246 GWA = +0.2761
T00 ERR ... Level = 6 DFT = +0.2037 VXC = -0.2616 S-X = -0.1101 S-C = -0.0238 GWA = +0.3315
T00 ERR ... Level = 7 DFT = +0.2076 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3352
T00 ERR ... Level = 8 DFT = +0.2097 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3373
T00 ERR ... Level = 9 DFT = +0.7240 VXC = -0.3182 S-X = -0.1082 S-C = -0.0635 GWA = +0.8705
T00 ERR ... Level = 10 DFT = +0.7253 VXC = -0.3181 S-X = -0.1079 S-C = -0.0638 GWA = +0.8717
T00 ERR ... Level = 11 DFT = +0.7277 VXC = -0.3178 S-X = -0.1074 S-C = -0.0643 GWA = +0.8738
T00 ERR ... Level = 12 DFT = +1.0557 VXC = -0.4047 S-X = -0.1334 S-C = -0.0321 GWA = +1.2949
T00 ERR ... Level = 13 DFT = +1.0859 VXC = -0.3960 S-X = -0.1273 S-C = -0.1735 GWA = +1.1811
T00 ERR ... Level = 14 DFT = +1.0899 VXC = -0.3954 S-X = -0.1271 S-C = -0.1729 GWA = +1.1853
T00 ERR ... Level = 15 DFT = +1.0917 VXC = -0.3949 S-X = -0.1269 S-C = -0.0959 GWA = +1.2638
T00 ERR ... Level = 16 DFT = +1.7120 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9337
T00 ERR ... 2026-5-15 13:20:46 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-5-15 13:20:46 Full quasiparticle Hamiltonian
T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ... Level = 0 PQP = -10.550701 DQP = -10.550886
T00 ERR ... Level = 1 PQP = -0.824222 DQP = -0.824630
T00 ERR ... Level = 2 PQP = -0.503054 DQP = -0.503306
T00 ERR ... Level = 3 PQP = -0.501779 DQP = -0.501994
T00 ERR ... HOMO = 4 PQP = -0.499603 DQP = -0.499820
T00 ERR ... LUMO = 5 PQP = +0.276105 DQP = +0.268040
T00 ERR ... Level = 6 PQP = +0.331452 DQP = +0.329761
T00 ERR ... Level = 7 PQP = +0.335236 DQP = +0.333710
T00 ERR ... Level = 8 PQP = +0.337338 DQP = +0.336647
T00 ERR ... Level = 9 PQP = +0.870526 DQP = +0.869694
T00 ERR ... Level = 10 PQP = +0.871701 DQP = +0.869978
T00 ERR ... Level = 11 PQP = +0.873820 DQP = +0.871714
T00 ERR ... Level = 12 PQP = +1.294856 DQP = +1.184865
T00 ERR ... Level = 13 PQP = +1.181147 DQP = +1.189252
T00 ERR ... Level = 14 PQP = +1.185319 DQP = +1.256852
T00 ERR ... Level = 15 PQP = +1.263782 DQP = +1.298168
T00 ERR ... Level = 16 PQP = +1.933717 DQP = +1.947593
T00 ERR ... 2026-5-15 13:20:46 Diagonalized QP Hamiltonian
T00 ERR ... 2026-5-15 13:20:46 GW calculation took 0.093073709 seconds.
T00 ERR ... 2026-5-15 13:20:46 Setup Full triplet hamiltonian
T00 ERR ... 2026-5-15 13:20:46 Davidson Solver using 2 threads.
T00 ERR ... 2026-5-15 13:20:46 Tolerance : 0.0001
T00 ERR ... 2026-5-15 13:20:46 DPR Correction
T00 ERR ... 2026-5-15 13:20:46 Matrix size : 120x120
T00 ERR ... 2026-5-15 13:20:46 iter Search Space Norm
T00 ERR ... 2026-5-15 13:20:46 0 40 9.10e-02 0.00% converged
T00 ERR ... 2026-5-15 13:20:46 1 55 8.94e-03 0.00% converged
T00 ERR ... 2026-5-15 13:20:46 2 70 2.12e-04 60.00% converged
T00 ERR ... 2026-5-15 13:20:46 3 75 2.31e-05 100.00% converged
T00 ERR ... 2026-5-15 13:20:46 Davidson converged after 3 iterations.
T00 ERR ... 2026-5-15 13:20:46-----------------------------------
T00 ERR ... 2026-5-15 13:20:46- Davidson ran for 0.012831547secs.
T00 ERR ... 2026-5-15 13:20:46-----------------------------------
T00 ERR ... 2026-5-15 13:20:46 Solved BSE for triplets
T00 ERR ... ====== triplet energies (eV) ======
T00 ERR ... T = 1 Omega = +11.621263081680 eV lamdba = +106.70 nm <FT> = +22.8384 <K_d> = -11.2172
T00 ERR ...
T00 ERR ... T = 2 Omega = +11.771852870326 eV lamdba = +105.34 nm <FT> = +22.9686 <K_d> = -11.1968
T00 ERR ...
T00 ERR ... T = 3 Omega = +11.808554256218 eV lamdba = +105.01 nm <FT> = +22.3271 <K_d> = -10.5185
T00 ERR ...
T00 ERR ... T = 4 Omega = +11.876636912966 eV lamdba = +104.41 nm <FT> = +22.5069 <K_d> = -10.6303
T00 ERR ...
T00 ERR ... T = 5 Omega = +13.690177686154 eV lamdba = +90.58 nm <FT> = +22.2609 <K_d> = -8.5707
T00 ERR ...
T00 ERR ... T = 6 Omega = +13.777483323925 eV lamdba = +90.00 nm <FT> = +22.3087 <K_d> = -8.5312
T00 ERR ...
T00 ERR ... T = 7 Omega = +13.920865149836 eV lamdba = +89.07 nm <FT> = +22.3800 <K_d> = -8.4592
T00 ERR ...
T00 ERR ... T = 8 Omega = +14.150965023462 eV lamdba = +87.63 nm <FT> = +22.7561 <K_d> = -8.6052
T00 ERR ... HOMO-0 -> LUMO+1 : 71.1%
T00 ERR ...
T00 ERR ... T = 9 Omega = +14.220882146700 eV lamdba = +87.20 nm <FT> = +22.8395 <K_d> = -8.6187
T00 ERR ...
T00 ERR ... T = 10 Omega = +14.359025633625 eV lamdba = +86.36 nm <FT> = +22.8527 <K_d> = -8.4937
T00 ERR ... HOMO-2 -> LUMO+2 : 61.1%
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:46 Setup Full singlet hamiltonian
T00 ERR ... 2026-5-15 13:20:46 Davidson Solver using 2 threads.
T00 ERR ... 2026-5-15 13:20:46 Tolerance : 0.0001
T00 ERR ... 2026-5-15 13:20:46 DPR Correction
T00 ERR ... 2026-5-15 13:20:46 Matrix size : 120x120
T00 ERR ... 2026-5-15 13:20:46 iter Search Space Norm
T00 ERR ... 2026-5-15 13:20:46 0 40 1.13e-01 0.00% converged
T00 ERR ... 2026-5-15 13:20:46 1 55 4.86e-03 0.00% converged
T00 ERR ... 2026-5-15 13:20:46 2 70 1.12e-04 80.00% converged
T00 ERR ... 2026-5-15 13:20:46 3 77 2.86e-05 100.00% converged
T00 ERR ... 2026-5-15 13:20:46 Davidson converged after 3 iterations.
T00 ERR ... 2026-5-15 13:20:46-----------------------------------
T00 ERR ... 2026-5-15 13:20:46- Davidson ran for 0.013939157secs.
T00 ERR ... 2026-5-15 13:20:46-----------------------------------
T00 ERR ... 2026-5-15 13:20:46 Solved BSE for singlets
T00 ERR ... ====== singlet energies (eV) ======
T00 ERR ... S = 1 Omega = +13.854005660534 eV lamdba = +89.50 nm <FT> = +21.2265 <K_x> = +1.0032 <K_d> = -8.3757
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5205 dy = -0.4536 dz = +0.3466 |d|^2 = +0.5968 f = +0.2026
T00 ERR ... HOMO-0 -> LUMO+0 : 99.0%
T00 ERR ...
T00 ERR ... S = 2 Omega = +13.911422848400 eV lamdba = +89.14 nm <FT> = +21.2960 <K_x> = +1.0489 <K_d> = -8.4335
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.2433 dy = +0.6244 dz = +0.4799 |d|^2 = +0.6793 f = +0.2315
T00 ERR ... HOMO-1 -> LUMO+0 : 97.6%
T00 ERR ...
T00 ERR ... S = 3 Omega = +13.958377998730 eV lamdba = +88.84 nm <FT> = +21.3442 <K_x> = +1.1630 <K_d> = -8.5488
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6231 dy = -0.2707 dz = +0.6354 |d|^2 = +0.8653 f = +0.2959
T00 ERR ... HOMO-2 -> LUMO+0 : 97.9%
T00 ERR ...
T00 ERR ... S = 4 Omega = +14.566258901165 eV lamdba = +85.13 nm <FT> = +22.7449 <K_x> = +0.3169 <K_d> = -8.4955
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1520 dy = -0.0479 dz = +0.0294 |d|^2 = +0.0263 f = +0.0094
T00 ERR ... HOMO-0 -> LUMO+1 : 71.7%
T00 ERR ...
T00 ERR ... S = 5 Omega = +14.603720339443 eV lamdba = +84.91 nm <FT> = +22.7974 <K_x> = +0.3003 <K_d> = -8.4939
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0425 dy = +0.1028 dz = +0.1674 |d|^2 = +0.0404 f = +0.0145
T00 ERR ... HOMO-1 -> LUMO+1 : 56.2%
T00 ERR ...
T00 ERR ... S = 6 Omega = +14.631082722469 eV lamdba = +84.75 nm <FT> = +22.8381 <K_x> = +0.2741 <K_d> = -8.4811
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0957 dy = -0.0024 dz = +0.0763 |d|^2 = +0.0150 f = +0.0054
T00 ERR ... HOMO-0 -> LUMO+2 : 55.9%
T00 ERR ...
T00 ERR ... S = 7 Omega = +14.984045069940 eV lamdba = +82.75 nm <FT> = +22.8472 <K_x> = +0.7030 <K_d> = -8.5662
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0436 dy = -0.0576 dz = -0.0730 |d|^2 = +0.0105 f = +0.0039
T00 ERR ...
T00 ERR ... S = 8 Omega = +15.004063082695 eV lamdba = +82.64 nm <FT> = +22.8792 <K_x> = +0.6804 <K_d> = -8.5555
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0306 dy = +0.0502 dz = -0.0249 |d|^2 = +0.0041 f = +0.0015
T00 ERR ... HOMO-2 -> LUMO+3 : 60.4%
T00 ERR ...
T00 ERR ... S = 9 Omega = +16.001449274508 eV lamdba = +77.49 nm <FT> = +23.1753 <K_x> = +2.2103 <K_d> = -9.3841
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9502 dy = +0.8636 dz = -0.5414 |d|^2 = +1.9418 f = +0.7613
T00 ERR ... HOMO-2 -> LUMO+1 : 58.2%
T00 ERR ...
T00 ERR ... S = 10 Omega = +16.030661708650 eV lamdba = +77.35 nm <FT> = +23.2227 <K_x> = +2.2918 <K_d> = -9.4838
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5350 dy = -1.1101 dz = -0.7366 |d|^2 = +2.0610 f = +0.8095
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:46 BSE calculation took 0.029295035 seconds.
T00 ERR ... 2026-5-15 13:20:46 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2026-5-15 13:20:46 Evaluating polarregion 1
T00 ERR ... 2026-5-15 13:20:46 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-5-15 13:20:46 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-5-15 13:20:46 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-5-15 13:20:46 CG: #iterations: 6, estimated error: 2.18772784703e-05
T00 ERR ... Total static energy [hrt]= 0.0009102654542
T00 ERR ... Total polar energy [hrt]= 0.0005336541902
T00 ERR ... Total energy [hrt]= 0.001443919644
T00 ERR ... 2026-5-15 13:20:46 Evaluating staticregion 2
T00 ERR ... 2026-5-15 13:20:46 Writing checkpoint to checkpoint_iter_2.hdf5
T00 ERR ... Region:qmregion 0 is not converged deltaE=0.009179197984 RMS Dmat=0.03767000751 MaxDmat=0.1810776299
T00 ERR ... 2026-5-15 13:20:46 Region:polarregion 1 is not converged deltaE=0.0004141504522
T00 ERR ... 2026-5-15 13:20:46 --Total Energy all regions -39.72150531
T00 ERR ... 2026-5-15 13:20:46 --Inter Region SCF Iteration 3 of 50
T00 ERR ... 2026-5-15 13:20:46 Evaluating qmregion 0
T00 ERR ... 2026-5-15 13:20:46 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-5-15 13:20:46 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-5-15 13:20:46 Using 2 threads
T00 ERR ... 2026-5-15 13:20:46 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +30.3000 +1.2704 +5.5205
T00 ERR ... H +31.2392 +1.4802 +6.0301
T00 ERR ... H +30.4910 +0.6554 +4.6433
T00 ERR ... H +29.8500 +2.2100 +5.2100
T00 ERR ... H +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-5-15 13:20:46 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-5-15 13:20:46 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-5-15 13:20:46 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-5-15 13:20:46 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-5-15 13:20:46 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2026-5-15 13:20:46 Convergence Options:
T00 ERR ... Delta E [Ha]: 1e-07
T00 ERR ... DIIS max error: 1e-07
T00 ERR ... DIIS histlength: 20
T00 ERR ... ADIIS start: 0.8
T00 ERR ... DIIS start: 0.002
T00 ERR ... Deleting oldest element from DIIS hist
T00 ERR ... Levelshift[Ha]: 0
T00 ERR ... Levelshift end: 0.2
T00 ERR ... Mixing Parameter alpha: 0.7
T00 ERR ... 2026-5-15 13:20:46 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-5-15 13:20:46 Constructed independent particle hamiltonian
T00 ERR ... 2026-5-15 13:20:46 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-5-15 13:20:46 1350 External sites
T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0]
T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0077 -0.0006 -0.0060
T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0078 +0.0005 +0.0004
T00 ERR ... H +65.3194 +7.4736 +9.6186 +0.0822 +0.0033 -0.0010 -0.0020
T00 ERR ... H +63.1170 +9.8077 +10.6203 +0.0817 +0.0016 +0.0006 +0.0011
T00 ERR ... H +64.7422 +7.9557 +12.9068 +0.0819 +0.0039 +0.0030 -0.0011
T00 ERR ... C +63.9128 -0.3996 +22.8673 -0.3282 -0.0027 +0.0017 +0.0049
T00 ERR ... H +63.0449 -1.1731 +21.1692 +0.0824 +0.0001 -0.0004 +0.0013
T00 ERR ... H +62.7676 +1.1530 +23.5795 +0.0822 -0.0014 +0.0049 +0.0021
T00 ERR ... H +64.0430 -1.8922 +24.2830 +0.0817 +0.0010 -0.0003 -0.0010
T00 ERR ... H +65.8004 +0.2810 +22.4122 +0.0819 -0.0035 -0.0008 +0.0015
T00 ERR ... C +61.7182 -0.4374 -3.3115 -0.3282 -0.0001 -0.0017 +0.0011
T00 ERR ... H +60.6600 -1.0798 -4.9554 +0.0824 +0.0012 +0.0014 +0.0013
T00 ERR ... H +63.3309 +0.6815 -3.9252 +0.0822 -0.0013 -0.0018 -0.0005
T00 ERR ... H +62.3800 -2.0623 -2.2148 +0.0817 +0.0010 -0.0018 +0.0013
T00 ERR ... H +60.5092 +0.7345 -2.1392 +0.0819 -0.0026 -0.0035 -0.0018
T00 ERR ... C +62.0402 +12.7739 +4.5175 -0.3282 +0.0028 +0.0002 +0.0019
T00 ERR ... H +60.1049 +13.3052 +4.0622 +0.0824 +0.0003 -0.0014 -0.0009
T00 ERR ... H +62.0812 +11.8167 +6.3372 +0.0822 +0.0006 -0.0023 -0.0014
T00 ERR ... H +63.2115 +14.4753 +4.6109 +0.0817 +0.0028 +0.0022 +0.0014
T00 ERR ... H +62.7769 +11.5084 +3.0803 +0.0819 -0.0002 -0.0010 +0.0007
T00 ERR ... C +60.6789 +14.3239 +12.6808 -0.3282 -0.0017 +0.0025 +0.0014
T00 ERR ... H +61.0756 +13.9461 +10.6972 +0.0824 -0.0037 +0.0038 -0.0004
T00 ERR ... H +61.0224 +16.3108 +13.0851 +0.0822 -0.0001 +0.0005 +0.0033
T00 ERR ... H +58.7327 +13.8328 +13.0580 +0.0817 +0.0008 -0.0003 +0.0003
T00 ERR ... H +61.9074 +13.1525 +13.8517 +0.0819 -0.0006 -0.0008 +0.0035
T00 ERR ... C +68.7870 +4.1961 +17.9521 -0.3282 +0.0046 +0.0003 +0.0059
T00 ERR ... H +68.2015 +2.4962 +18.9532 +0.0824 +0.0001 -0.0004 -0.0014
T00 ERR ... H +67.2445 +4.8625 +16.7665 +0.0822 +0.0012 -0.0031 +0.0026
T00 ERR ... H +70.4303 +3.7606 +16.7997 +0.0817 -0.0008 +0.0010 +0.0003
T00 ERR ... H +69.2964 +5.6503 +19.3130 +0.0819 +0.0010 +0.0008 +0.0054
T00 ERR ... C +54.0832 +4.4983 +27.1938 -0.3282 -0.0005 -0.0024 -0.0011
T00 ERR ... H +53.5372 +6.4564 +27.5139 +0.0824 -0.0012 -0.0015 +0.0002
T00 ERR ... H +52.9768 +3.2670 +28.4141 +0.0822 -0.0007 -0.0014 +0.0003
T00 ERR ... H +53.7249 +4.0062 +25.2278 +0.0817 +0.0022 -0.0008 +0.0003
T00 ERR ... H +56.0682 +4.2330 +27.6278 +0.0819 -0.0031 +0.0014 -0.0015
T00 ERR ... C +63.8174 +6.3112 -1.0788 -0.3282 -0.0006 -0.0004 -0.0001
T00 ERR ... H +65.2393 +6.4796 +0.3993 +0.0824 -0.0003 -0.0010 +0.0015
T00 ERR ... H +62.4364 +4.8836 -0.5459 +0.0822 +0.0021 +0.0009 -0.0006
T00 ERR ... H +64.7422 +5.7637 -2.8384 +0.0817 -0.0005 +0.0027 +0.0003
T00 ERR ... H +62.8903 +8.1258 -1.3455 +0.0819 -0.0005 -0.0016 -0.0036
T00 ERR ... C +64.1752 +19.2751 +7.8615 -0.3282 +0.0049 -0.0002 +0.0007
T00 ERR ... H +62.9276 +19.0860 +6.2359 +0.0824 -0.0010 +0.0004 +0.0021
T00 ERR ... H +63.4396 +18.1623 +9.4267 +0.0822 +0.0013 -0.0003 -0.0003
T00 ERR ... H +66.0461 +18.6138 +7.3699 +0.0817 +0.0013 -0.0010 -0.0001
T00 ERR ... H +64.2509 +21.2405 +8.4282 +0.0819 +0.0017 +0.0008 -0.0004
T00 ERR ... C +61.3975 +17.7254 +18.4625 -0.3282 +0.0022 -0.0003 +0.0024
T00 ERR ... H +60.9990 +19.0346 +16.9256 +0.0824 -0.0004 +0.0011 +0.0002
T00 ERR ... H +61.0958 +18.6680 +20.2653 +0.0822 +0.0001 +0.0000 +0.0002
T00 ERR ... H +60.1502 +16.1005 +18.3303 +0.0817 +0.0029 +0.0005 -0.0007
T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0013 -0.0006 +0.0013
T00 ERR ... ... (1300 sites not displayed)
T00 ERR ... 2026-5-15 13:20:46 Filled DFT external multipole potential matrix
T00 ERR ... 2026-5-15 13:20:46 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-5-15 13:20:46 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-5-15 13:20:46 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-5-15 13:20:46 Setup Initial Guess using: atom
T00 ERR ... 2026-5-15 13:20:46 Calculating atom density for C
T00 ERR ... 2026-5-15 13:20:47 Calculating atom density for H
T00 ERR ... 2026-5-15 13:20:47 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:47 Iteration 1 of 100
T00 ERR ... 2026-5-15 13:20:47 Total Energy -40.16134696
T00 ERR ... 2026-5-15 13:20:47 DIIs error 0.21258833598
T00 ERR ... 2026-5-15 13:20:47 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:47 Iteration 2 of 100
T00 ERR ... 2026-5-15 13:20:47 Total Energy -40.1907268418
T00 ERR ... 2026-5-15 13:20:47 DIIs error 0.126245576703
T00 ERR ... 2026-5-15 13:20:47 Delta Etot -0.0293798817693
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:47 Iteration 3 of 100
T00 ERR ... 2026-5-15 13:20:47 Total Energy -40.2042679814
T00 ERR ... 2026-5-15 13:20:47 DIIs error 0.0787233998208
T00 ERR ... 2026-5-15 13:20:47 Delta Etot -0.0135411395787
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:47 Iteration 4 of 100
T00 ERR ... 2026-5-15 13:20:47 Total Energy -40.2295961421
T00 ERR ... 2026-5-15 13:20:47 DIIs error 0.0267048497985
T00 ERR ... 2026-5-15 13:20:47 Delta Etot -0.0253281607179
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:47 Iteration 5 of 100
T00 ERR ... 2026-5-15 13:20:47 Total Energy -40.2295110549
T00 ERR ... 2026-5-15 13:20:47 DIIs error 0.0279615231991
T00 ERR ... 2026-5-15 13:20:47 Delta Etot 8.50872495306e-05
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:47 Iteration 6 of 100
T00 ERR ... 2026-5-15 13:20:47 Total Energy -40.2314056803
T00 ERR ... 2026-5-15 13:20:47 DIIs error 0.000278379266075
T00 ERR ... 2026-5-15 13:20:47 Delta Etot -0.00189462548379
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:47 Iteration 7 of 100
T00 ERR ... 2026-5-15 13:20:47 Total Energy -40.2314058793
T00 ERR ... 2026-5-15 13:20:47 DIIs error 1.64820519638e-05
T00 ERR ... 2026-5-15 13:20:47 Delta Etot -1.98982711197e-07
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:47 Iteration 8 of 100
T00 ERR ... 2026-5-15 13:20:47 Total Energy -40.2314058794
T00 ERR ... 2026-5-15 13:20:47 DIIs error 8.58936394483e-06
T00 ERR ... 2026-5-15 13:20:47 Delta Etot -8.8022034106e-11
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:47 Iteration 9 of 100
T00 ERR ... 2026-5-15 13:20:48 Total Energy -40.2314058796
T00 ERR ... 2026-5-15 13:20:48 DIIs error 2.80230597334e-06
T00 ERR ... 2026-5-15 13:20:48 Delta Etot -2.37193376051e-10
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:48 Iteration 10 of 100
T00 ERR ... 2026-5-15 13:20:48 Total Energy -40.2314058797
T00 ERR ... 2026-5-15 13:20:48 DIIs error 7.35814379557e-07
T00 ERR ... 2026-5-15 13:20:48 Delta Etot -2.86561885332e-11
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:48 Iteration 11 of 100
T00 ERR ... 2026-5-15 13:20:48 Total Energy -40.2314058797
T00 ERR ... 2026-5-15 13:20:48 DIIs error 1.19599318521e-08
T00 ERR ... 2026-5-15 13:20:48 Delta Etot -1.84741111298e-12
T00 ERR ... 2026-5-15 13:20:48 Total Energy has converged to -1.84741111e-12[Ha] after 11 iterations. DIIS error is converged up to 1.19599319e-08
T00 ERR ... 2026-5-15 13:20:48 Final Single Point Energy -40.2314058797 Ha
T00 ERR ... 2026-5-15 13:20:48 Final Local Exc contribution -5.18429844971 Ha
T00 ERR ... 2026-5-15 13:20:48 Final Non Local Ex contribution -1.63926687552 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -10.1479920935
T00 ERR ... 1 2 -0.7122693410
T00 ERR ... 2 2 -0.4029289251
T00 ERR ... 3 2 -0.4014677499
T00 ERR ... 4 2 -0.3992201849
T00 ERR ... 5 0 +0.1607638855
T00 ERR ... 6 0 +0.2032655984
T00 ERR ... 7 0 +0.2078337824
T00 ERR ... 8 0 +0.2101332664
T00 ERR ... 9 0 +0.7240724327
T00 ERR ... 10 0 +0.7253176493
T00 ERR ... 11 0 +0.7277849052
T00 ERR ... 12 0 +1.0556486866
T00 ERR ... 13 0 +1.0855937995
T00 ERR ... 14 0 +1.0901146959
T00 ERR ... 15 0 +1.0920230770
T00 ERR ... 16 0 +1.7120596475
T00 ERR ... 2026-5-15 13:20:48 Electric Dipole is[e*bohr]:
dx=0.0150650329908
dy=0.0337003977876
dz=-0.0134217292355
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-5-15 13:20:48 DFT calculation took 1.616136021 seconds.
T00 ERR ... 2026-5-15 13:20:48 RPA level range [0:16]
T00 ERR ... 2026-5-15 13:20:48 GW level range [0:16]
T00 ERR ... 2026-5-15 13:20:48 BSE level range occ[0:4] virt[5:16]
T00 ERR ... BSE type: full
T00 ERR ... 2026-5-15 13:20:48 BSE Hamiltonian has size 120x120
T00 ERR ... BSE without Hqp offdiagonal elements
T00 ERR ... Running GW as: G0W0
T00 ERR ... qp_sc_limit [Hartree]: 1e-05
T00 ERR ... Tasks:
T00 ERR ... GW
T00 ERR ... singlets
T00 ERR ... triplets
T00 ERR ... Sigma integration: ppm
T00 ERR ... eta: 0.001
T00 ERR ... QP solver: grid
T00 ERR ... QP full window half-width: 0.75
T00 ERR ... QP dense spacing: 0.002
T00 ERR ... QP adaptive shell width: 0.025
T00 ERR ... QP adaptive shell count: 0
T00 ERR ... QP root finder: bisection
T00 ERR ... 2026-5-15 13:20:48 Using 2 threads
T00 ERR ... 2026-5-15 13:20:48 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-5-15 13:20:48 Molecule Coordinates [A]
T00 ERR ... 0 C 30.3000 1.2704 5.5205
T00 ERR ... 1 H 31.2392 1.4802 6.0301
T00 ERR ... 2 H 30.4910 0.6554 4.6433
T00 ERR ... 3 H 29.8500 2.2100 5.2100
T00 ERR ... 4 H 29.6200 0.7500 6.2000
T00 ERR ... 2026-5-15 13:20:48 DFT data was created by xtp
T00 ERR ... 2026-5-15 13:20:48 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-5-15 13:20:48 Filled DFT Basis of size 17
T00 ERR ... 2026-5-15 13:20:48 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-5-15 13:20:48 Filled Auxbasis of size 104
T00 ERR ... 2026-5-15 13:20:48 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-5-15 13:20:48 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-5-15 13:20:48 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-5-15 13:20:48 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-5-15 13:20:48 Calculated exchange-correlation expectation values
T00 ERR ... 2026-5-15 13:20:48 Calculated Hartree exchange contribution
T00 ERR ... 2026-5-15 13:20:48 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ... DeltaHLGap = +0.215482 Hartree
T00 ERR ... Level = 0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
T00 ERR ... Level = 1 DFT = -0.7123 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8242
T00 ERR ... Level = 2 DFT = -0.4029 VXC = -0.3959 S-X = -0.5286 S-C = +0.0324 GWA = -0.5032
T00 ERR ... Level = 3 DFT = -0.4015 VXC = -0.3967 S-X = -0.5297 S-C = +0.0328 GWA = -0.5017
T00 ERR ... HOMO = 4 DFT = -0.3992 VXC = -0.3969 S-X = -0.5300 S-C = +0.0329 GWA = -0.4994
T00 ERR ... LUMO = 5 DFT = +0.1608 VXC = -0.2417 S-X = -0.1017 S-C = -0.0246 GWA = +0.2761
T00 ERR ... Level = 6 DFT = +0.2033 VXC = -0.2616 S-X = -0.1101 S-C = -0.0238 GWA = +0.3310
T00 ERR ... Level = 7 DFT = +0.2078 VXC = -0.2612 S-X = -0.1097 S-C = -0.0239 GWA = +0.3355
T00 ERR ... Level = 8 DFT = +0.2101 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3378
T00 ERR ... Level = 9 DFT = +0.7241 VXC = -0.3183 S-X = -0.1082 S-C = -0.0635 GWA = +0.8706
T00 ERR ... Level = 10 DFT = +0.7253 VXC = -0.3181 S-X = -0.1079 S-C = -0.0638 GWA = +0.8717
T00 ERR ... Level = 11 DFT = +0.7278 VXC = -0.3177 S-X = -0.1073 S-C = -0.0643 GWA = +0.8739
T00 ERR ... Level = 12 DFT = +1.0556 VXC = -0.4047 S-X = -0.1334 S-C = -0.0322 GWA = +1.2947
T00 ERR ... Level = 13 DFT = +1.0856 VXC = -0.3962 S-X = -0.1274 S-C = -0.1737 GWA = +1.1807
T00 ERR ... Level = 14 DFT = +1.0901 VXC = -0.3954 S-X = -0.1271 S-C = -0.0968 GWA = +1.2617
T00 ERR ... Level = 15 DFT = +1.0920 VXC = -0.3947 S-X = -0.1268 S-C = -0.0955 GWA = +1.2644
T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
T00 ERR ... 2026-5-15 13:20:48 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-5-15 13:20:48 Full quasiparticle Hamiltonian
T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ... Level = 0 PQP = -10.550638 DQP = -10.550823
T00 ERR ... Level = 1 PQP = -0.824157 DQP = -0.824583
T00 ERR ... Level = 2 PQP = -0.503214 DQP = -0.503477
T00 ERR ... Level = 3 PQP = -0.501671 DQP = -0.501880
T00 ERR ... HOMO = 4 PQP = -0.499364 DQP = -0.499578
T00 ERR ... LUMO = 5 PQP = +0.276102 DQP = +0.267980
T00 ERR ... Level = 6 PQP = +0.331046 DQP = +0.329274
T00 ERR ... Level = 7 PQP = +0.335477 DQP = +0.334919
T00 ERR ... Level = 8 PQP = +0.337767 DQP = +0.337104
T00 ERR ... Level = 9 PQP = +0.870583 DQP = +0.869962
T00 ERR ... Level = 10 PQP = +0.871742 DQP = +0.871100
T00 ERR ... Level = 11 PQP = +0.873910 DQP = +0.871709
T00 ERR ... Level = 12 PQP = +1.294703 DQP = +1.184754
T00 ERR ... Level = 13 PQP = +1.180684 DQP = +1.253587
T00 ERR ... Level = 14 PQP = +1.261650 DQP = +1.264807
T00 ERR ... Level = 15 PQP = +1.264436 DQP = +1.300324
T00 ERR ... Level = 16 PQP = +1.933758 DQP = +1.947638
T00 ERR ... 2026-5-15 13:20:48 Diagonalized QP Hamiltonian
T00 ERR ... 2026-5-15 13:20:48 GW calculation took 0.092609738 seconds.
T00 ERR ... 2026-5-15 13:20:48 Setup Full triplet hamiltonian
T00 ERR ... 2026-5-15 13:20:48 Davidson Solver using 2 threads.
T00 ERR ... 2026-5-15 13:20:48 Tolerance : 0.0001
T00 ERR ... 2026-5-15 13:20:48 DPR Correction
T00 ERR ... 2026-5-15 13:20:48 Matrix size : 120x120
T00 ERR ... 2026-5-15 13:20:48 iter Search Space Norm
T00 ERR ... 2026-5-15 13:20:48 0 40 8.78e-02 0.00% converged
T00 ERR ... 2026-5-15 13:20:48 1 55 8.56e-03 0.00% converged
T00 ERR ... 2026-5-15 13:20:48 2 70 2.00e-04 60.00% converged
T00 ERR ... 2026-5-15 13:20:48 3 74 2.55e-05 100.00% converged
T00 ERR ... 2026-5-15 13:20:48 Davidson converged after 3 iterations.
T00 ERR ... 2026-5-15 13:20:48-----------------------------------
T00 ERR ... 2026-5-15 13:20:48- Davidson ran for 0.012675173secs.
T00 ERR ... 2026-5-15 13:20:48-----------------------------------
T00 ERR ... 2026-5-15 13:20:48 Solved BSE for triplets
T00 ERR ... ====== triplet energies (eV) ======
T00 ERR ... T = 1 Omega = +11.606130232466 eV lamdba = +106.84 nm <FT> = +22.7521 <K_d> = -11.1460
T00 ERR ...
T00 ERR ... T = 2 Omega = +11.779308707517 eV lamdba = +105.27 nm <FT> = +22.8551 <K_d> = -11.0758
T00 ERR ...
T00 ERR ... T = 3 Omega = +11.825631861942 eV lamdba = +104.86 nm <FT> = +22.4689 <K_d> = -10.6433
T00 ERR ...
T00 ERR ... T = 4 Omega = +11.885824224109 eV lamdba = +104.33 nm <FT> = +22.5280 <K_d> = -10.6422
T00 ERR ...
T00 ERR ... T = 5 Omega = +13.673971210035 eV lamdba = +90.68 nm <FT> = +22.2509 <K_d> = -8.5769
T00 ERR ...
T00 ERR ... T = 6 Omega = +13.767087428065 eV lamdba = +90.07 nm <FT> = +22.3007 <K_d> = -8.5336
T00 ERR ...
T00 ERR ... T = 7 Omega = +13.934716321099 eV lamdba = +88.99 nm <FT> = +22.3871 <K_d> = -8.4524
T00 ERR ...
T00 ERR ... T = 8 Omega = +14.138807347798 eV lamdba = +87.70 nm <FT> = +22.7361 <K_d> = -8.5973
T00 ERR ... HOMO-0 -> LUMO+1 : 72.0%
T00 ERR ...
T00 ERR ... T = 9 Omega = +14.228991136836 eV lamdba = +87.15 nm <FT> = +22.8332 <K_d> = -8.6042
T00 ERR ...
T00 ERR ... T = 10 Omega = +14.371883582251 eV lamdba = +86.28 nm <FT> = +22.8542 <K_d> = -8.4823
T00 ERR ... HOMO-2 -> LUMO+2 : 61.7%
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:48 Setup Full singlet hamiltonian
T00 ERR ... 2026-5-15 13:20:48 Davidson Solver using 2 threads.
T00 ERR ... 2026-5-15 13:20:48 Tolerance : 0.0001
T00 ERR ... 2026-5-15 13:20:48 DPR Correction
T00 ERR ... 2026-5-15 13:20:48 Matrix size : 120x120
T00 ERR ... 2026-5-15 13:20:48 iter Search Space Norm
T00 ERR ... 2026-5-15 13:20:48 0 40 1.14e-01 0.00% converged
T00 ERR ... 2026-5-15 13:20:48 1 55 4.87e-03 0.00% converged
T00 ERR ... 2026-5-15 13:20:48 2 70 1.08e-04 80.00% converged
T00 ERR ... 2026-5-15 13:20:48 3 77 2.87e-05 100.00% converged
T00 ERR ... 2026-5-15 13:20:48 Davidson converged after 3 iterations.
T00 ERR ... 2026-5-15 13:20:48-----------------------------------
T00 ERR ... 2026-5-15 13:20:48- Davidson ran for 0.015046887secs.
T00 ERR ... 2026-5-15 13:20:48-----------------------------------
T00 ERR ... 2026-5-15 13:20:48 Solved BSE for singlets
T00 ERR ... ====== singlet energies (eV) ======
T00 ERR ... S = 1 Omega = +13.844913531712 eV lamdba = +89.56 nm <FT> = +21.2214 <K_x> = +0.9883 <K_d> = -8.3648
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5239 dy = -0.4322 dz = +0.3381 |d|^2 = +0.5756 f = +0.1952
T00 ERR ... HOMO-0 -> LUMO+0 : 98.8%
T00 ERR ...
T00 ERR ... S = 2 Omega = +13.906049974253 eV lamdba = +89.17 nm <FT> = +21.2950 <K_x> = +1.0401 <K_d> = -8.4290
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.2210 dy = +0.6235 dz = +0.4771 |d|^2 = +0.6652 f = +0.2266
T00 ERR ... HOMO-1 -> LUMO+0 : 97.1%
T00 ERR ...
T00 ERR ... S = 3 Omega = +13.962579702615 eV lamdba = +88.81 nm <FT> = +21.3521 <K_x> = +1.1753 <K_d> = -8.5648
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6218 dy = +0.2943 dz = -0.6418 |d|^2 = +0.8851 f = +0.3028
T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%
T00 ERR ...
T00 ERR ... S = 4 Omega = +14.557961806235 eV lamdba = +85.18 nm <FT> = +22.7250 <K_x> = +0.3317 <K_d> = -8.4987
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1639 dy = -0.0604 dz = +0.0318 |d|^2 = +0.0315 f = +0.0112
T00 ERR ... HOMO-0 -> LUMO+1 : 75.6%
T00 ERR ...
T00 ERR ... S = 5 Omega = +14.604386636284 eV lamdba = +84.91 nm <FT> = +22.7865 <K_x> = +0.3133 <K_d> = -8.4954
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0472 dy = -0.1162 dz = -0.1959 |d|^2 = +0.0541 f = +0.0194
T00 ERR ... HOMO-1 -> LUMO+1 : 58.8%
T00 ERR ...
T00 ERR ... S = 6 Omega = +14.639404588462 eV lamdba = +84.70 nm <FT> = +22.8375 <K_x> = +0.2776 <K_d> = -8.4757
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1120 dy = +0.0123 dz = -0.0871 |d|^2 = +0.0203 f = +0.0073
T00 ERR ... HOMO-0 -> LUMO+2 : 56.4%
T00 ERR ...
T00 ERR ... S = 7 Omega = +14.991624702952 eV lamdba = +82.71 nm <FT> = +22.8483 <K_x> = +0.7031 <K_d> = -8.5598
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0531 dy = +0.0777 dz = +0.0678 |d|^2 = +0.0135 f = +0.0049
T00 ERR ...
T00 ERR ... S = 8 Omega = +15.013572663571 eV lamdba = +82.59 nm <FT> = +22.8943 <K_x> = +0.6693 <K_d> = -8.5500
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0281 dy = +0.0463 dz = -0.0339 |d|^2 = +0.0041 f = +0.0015
T00 ERR ... HOMO-2 -> LUMO+3 : 67.5%
T00 ERR ...
T00 ERR ... S = 9 Omega = +16.000531400261 eV lamdba = +77.50 nm <FT> = +23.1710 <K_x> = +2.1983 <K_d> = -9.3688
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.9155 dy = -0.8689 dz = +0.5744 |d|^2 = +1.9231 f = +0.7539
T00 ERR ... HOMO-2 -> LUMO+1 : 59.0%
T00 ERR ...
T00 ERR ... S = 10 Omega = +16.032337127048 eV lamdba = +77.34 nm <FT> = +23.2220 <K_x> = +2.2809 <K_d> = -9.4706
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.3991 dy = -1.0653 dz = -0.8670 |d|^2 = +2.0457 f = +0.8035
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:48 BSE calculation took 0.030651272 seconds.
T00 ERR ... 2026-5-15 13:20:48 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2026-5-15 13:20:48 Evaluating polarregion 1
T00 ERR ... 2026-5-15 13:20:48 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-5-15 13:20:48 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-5-15 13:20:48 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-5-15 13:20:48 CG: #iterations: 5, estimated error: 3.92285538701e-05
T00 ERR ... Total static energy [hrt]= 0.0009102654542
T00 ERR ... Total polar energy [hrt]= 0.0006947345698
T00 ERR ... Total energy [hrt]= 0.001605000024
T00 ERR ... 2026-5-15 13:20:48 Evaluating staticregion 2
T00 ERR ... 2026-5-15 13:20:48 Writing checkpoint to checkpoint_iter_3.hdf5
T00 ERR ... Region:qmregion 0 is not converged deltaE=0.0003345392028 RMS Dmat=0.01434919736 MaxDmat=0.07924774304
T00 ERR ... 2026-5-15 13:20:48 Region:polarregion 1 is not converged deltaE=0.0001610803797
T00 ERR ... 2026-5-15 13:20:48 --Total Energy all regions -39.72100969
T00 ERR ... 2026-5-15 13:20:48 --Inter Region SCF Iteration 4 of 50
T00 ERR ... 2026-5-15 13:20:48 Evaluating qmregion 0
T00 ERR ... 2026-5-15 13:20:48 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-5-15 13:20:48 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-5-15 13:20:48 Using 2 threads
T00 ERR ... 2026-5-15 13:20:48 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +30.3000 +1.2704 +5.5205
T00 ERR ... H +31.2392 +1.4802 +6.0301
T00 ERR ... H +30.4910 +0.6554 +4.6433
T00 ERR ... H +29.8500 +2.2100 +5.2100
T00 ERR ... H +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-5-15 13:20:48 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-5-15 13:20:48 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-5-15 13:20:48 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-5-15 13:20:48 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-5-15 13:20:48 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2026-5-15 13:20:48 Convergence Options:
T00 ERR ... Delta E [Ha]: 1e-07
T00 ERR ... DIIS max error: 1e-07
T00 ERR ... DIIS histlength: 20
T00 ERR ... ADIIS start: 0.8
T00 ERR ... DIIS start: 0.002
T00 ERR ... Deleting oldest element from DIIS hist
T00 ERR ... Levelshift[Ha]: 0
T00 ERR ... Levelshift end: 0.2
T00 ERR ... Mixing Parameter alpha: 0.7
T00 ERR ... 2026-5-15 13:20:48 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-5-15 13:20:48 Constructed independent particle hamiltonian
T00 ERR ... 2026-5-15 13:20:48 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-5-15 13:20:48 1350 External sites
T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0]
T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0084 +0.0003 -0.0060
T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0087 +0.0017 +0.0002
T00 ERR ... H +65.3194 +7.4736 +9.6186 +0.0822 +0.0036 -0.0009 -0.0022
T00 ERR ... H +63.1170 +9.8077 +10.6203 +0.0817 +0.0016 +0.0010 +0.0011
T00 ERR ... H +64.7422 +7.9557 +12.9068 +0.0819 +0.0041 +0.0031 -0.0009
T00 ERR ... C +63.9128 -0.3996 +22.8673 -0.3282 -0.0028 +0.0015 +0.0050
T00 ERR ... H +63.0449 -1.1731 +21.1692 +0.0824 -0.0000 -0.0005 +0.0014
T00 ERR ... H +62.7676 +1.1530 +23.5795 +0.0822 -0.0014 +0.0049 +0.0021
T00 ERR ... H +64.0430 -1.8922 +24.2830 +0.0817 +0.0010 -0.0003 -0.0010
T00 ERR ... H +65.8004 +0.2810 +22.4122 +0.0819 -0.0036 -0.0009 +0.0016
T00 ERR ... C +61.7182 -0.4374 -3.3115 -0.3282 -0.0001 -0.0018 +0.0011
T00 ERR ... H +60.6600 -1.0798 -4.9554 +0.0824 +0.0011 +0.0014 +0.0013
T00 ERR ... H +63.3309 +0.6815 -3.9252 +0.0822 -0.0013 -0.0018 -0.0005
T00 ERR ... H +62.3800 -2.0623 -2.2148 +0.0817 +0.0010 -0.0019 +0.0013
T00 ERR ... H +60.5092 +0.7345 -2.1392 +0.0819 -0.0026 -0.0035 -0.0018
T00 ERR ... C +62.0402 +12.7739 +4.5175 -0.3282 +0.0028 +0.0003 +0.0018
T00 ERR ... H +60.1049 +13.3052 +4.0622 +0.0824 +0.0002 -0.0014 -0.0009
T00 ERR ... H +62.0812 +11.8167 +6.3372 +0.0822 +0.0006 -0.0022 -0.0015
T00 ERR ... H +63.2115 +14.4753 +4.6109 +0.0817 +0.0028 +0.0022 +0.0014
T00 ERR ... H +62.7769 +11.5084 +3.0803 +0.0819 -0.0002 -0.0010 +0.0007
T00 ERR ... C +60.6789 +14.3239 +12.6808 -0.3282 -0.0018 +0.0027 +0.0014
T00 ERR ... H +61.0756 +13.9461 +10.6972 +0.0824 -0.0037 +0.0039 -0.0004
T00 ERR ... H +61.0224 +16.3108 +13.0851 +0.0822 -0.0001 +0.0005 +0.0033
T00 ERR ... H +58.7327 +13.8328 +13.0580 +0.0817 +0.0007 -0.0003 +0.0003
T00 ERR ... H +61.9074 +13.1525 +13.8517 +0.0819 -0.0006 -0.0007 +0.0035
T00 ERR ... C +68.7870 +4.1961 +17.9521 -0.3282 +0.0047 +0.0003 +0.0061
T00 ERR ... H +68.2015 +2.4962 +18.9532 +0.0824 +0.0001 -0.0005 -0.0013
T00 ERR ... H +67.2445 +4.8625 +16.7665 +0.0822 +0.0013 -0.0031 +0.0027
T00 ERR ... H +70.4303 +3.7606 +16.7997 +0.0817 -0.0008 +0.0010 +0.0004
T00 ERR ... H +69.2964 +5.6503 +19.3130 +0.0819 +0.0010 +0.0009 +0.0054
T00 ERR ... C +54.0832 +4.4983 +27.1938 -0.3282 -0.0006 -0.0024 -0.0012
T00 ERR ... H +53.5372 +6.4564 +27.5139 +0.0824 -0.0012 -0.0015 +0.0002
T00 ERR ... H +52.9768 +3.2670 +28.4141 +0.0822 -0.0007 -0.0014 +0.0003
T00 ERR ... H +53.7249 +4.0062 +25.2278 +0.0817 +0.0021 -0.0008 +0.0003
T00 ERR ... H +56.0682 +4.2330 +27.6278 +0.0819 -0.0032 +0.0014 -0.0015
T00 ERR ... C +63.8174 +6.3112 -1.0788 -0.3282 -0.0006 -0.0004 -0.0002
T00 ERR ... H +65.2393 +6.4796 +0.3993 +0.0824 -0.0003 -0.0010 +0.0014
T00 ERR ... H +62.4364 +4.8836 -0.5459 +0.0822 +0.0021 +0.0009 -0.0007
T00 ERR ... H +64.7422 +5.7637 -2.8384 +0.0817 -0.0005 +0.0027 +0.0003
T00 ERR ... H +62.8903 +8.1258 -1.3455 +0.0819 -0.0005 -0.0016 -0.0037
T00 ERR ... C +64.1752 +19.2751 +7.8615 -0.3282 +0.0049 -0.0001 +0.0006
T00 ERR ... H +62.9276 +19.0860 +6.2359 +0.0824 -0.0011 +0.0004 +0.0021
T00 ERR ... H +63.4396 +18.1623 +9.4267 +0.0822 +0.0013 -0.0002 -0.0003
T00 ERR ... H +66.0461 +18.6138 +7.3699 +0.0817 +0.0012 -0.0009 -0.0001
T00 ERR ... H +64.2509 +21.2405 +8.4282 +0.0819 +0.0017 +0.0008 -0.0004
T00 ERR ... C +61.3975 +17.7254 +18.4625 -0.3282 +0.0021 -0.0003 +0.0025
T00 ERR ... H +60.9990 +19.0346 +16.9256 +0.0824 -0.0004 +0.0011 +0.0002
T00 ERR ... H +61.0958 +18.6680 +20.2653 +0.0822 +0.0001 +0.0000 +0.0003
T00 ERR ... H +60.1502 +16.1005 +18.3303 +0.0817 +0.0029 +0.0005 -0.0006
T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0013 -0.0005 +0.0014
T00 ERR ... ... (1300 sites not displayed)
T00 ERR ... 2026-5-15 13:20:48 Filled DFT external multipole potential matrix
T00 ERR ... 2026-5-15 13:20:48 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-5-15 13:20:48 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-5-15 13:20:48 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-5-15 13:20:48 Setup Initial Guess using: atom
T00 ERR ... 2026-5-15 13:20:48 Calculating atom density for C
T00 ERR ... 2026-5-15 13:20:49 Calculating atom density for H
T00 ERR ... 2026-5-15 13:20:49 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:49 Iteration 1 of 100
T00 ERR ... 2026-5-15 13:20:49 Total Energy -40.1610952042
T00 ERR ... 2026-5-15 13:20:49 DIIs error 0.212587975634
T00 ERR ... 2026-5-15 13:20:49 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:49 Iteration 2 of 100
T00 ERR ... 2026-5-15 13:20:49 Total Energy -40.190474874
T00 ERR ... 2026-5-15 13:20:49 DIIs error 0.126245503884
T00 ERR ... 2026-5-15 13:20:49 Delta Etot -0.0293796698476
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:49 Iteration 3 of 100
T00 ERR ... 2026-5-15 13:20:49 Total Energy -40.2040159352
T00 ERR ... 2026-5-15 13:20:49 DIIs error 0.0787234133583
T00 ERR ... 2026-5-15 13:20:49 Delta Etot -0.0135410612143
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:49 Iteration 4 of 100
T00 ERR ... 2026-5-15 13:20:49 Total Energy -40.2293439512
T00 ERR ... 2026-5-15 13:20:49 DIIs error 0.0267035823147
T00 ERR ... 2026-5-15 13:20:49 Delta Etot -0.0253280160263
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:49 Iteration 5 of 100
T00 ERR ... 2026-5-15 13:20:49 Total Energy -40.2292588706
T00 ERR ... 2026-5-15 13:20:49 DIIs error 0.0279602486533
T00 ERR ... 2026-5-15 13:20:49 Delta Etot 8.50806256736e-05
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:49 Iteration 6 of 100
T00 ERR ... 2026-5-15 13:20:50 Total Energy -40.2311534778
T00 ERR ... 2026-5-15 13:20:50 DIIs error 0.00027834873041
T00 ERR ... 2026-5-15 13:20:50 Delta Etot -0.00189460720474
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:50 Iteration 7 of 100
T00 ERR ... 2026-5-15 13:20:50 Total Energy -40.2311536768
T00 ERR ... 2026-5-15 13:20:50 DIIs error 1.64335611515e-05
T00 ERR ... 2026-5-15 13:20:50 Delta Etot -1.98958460373e-07
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:50 Iteration 8 of 100
T00 ERR ... 2026-5-15 13:20:50 Total Energy -40.2311536769
T00 ERR ... 2026-5-15 13:20:50 DIIs error 8.59450603267e-06
T00 ERR ... 2026-5-15 13:20:50 Delta Etot -8.96136498341e-11
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:50 Iteration 9 of 100
T00 ERR ... 2026-5-15 13:20:50 Total Energy -40.2311536771
T00 ERR ... 2026-5-15 13:20:50 DIIs error 2.92709222665e-06
T00 ERR ... 2026-5-15 13:20:50 Delta Etot -2.33363550706e-10
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:50 Iteration 10 of 100
T00 ERR ... 2026-5-15 13:20:50 Total Energy -40.2311536771
T00 ERR ... 2026-5-15 13:20:50 DIIs error 7.41635176824e-07
T00 ERR ... 2026-5-15 13:20:50 Delta Etot -3.15409920404e-11
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:50 Iteration 11 of 100
T00 ERR ... 2026-5-15 13:20:50 Total Energy -40.2311536771
T00 ERR ... 2026-5-15 13:20:50 DIIs error 1.195822286e-08
T00 ERR ... 2026-5-15 13:20:50 Delta Etot -1.86162196769e-12
T00 ERR ... 2026-5-15 13:20:50 Total Energy has converged to -1.86162197e-12[Ha] after 11 iterations. DIIS error is converged up to 1.19582229e-08
T00 ERR ... 2026-5-15 13:20:50 Final Single Point Energy -40.2311536771 Ha
T00 ERR ... 2026-5-15 13:20:50 Final Local Exc contribution -5.18429726428 Ha
T00 ERR ... 2026-5-15 13:20:50 Final Non Local Ex contribution -1.63926649978 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -10.1479679941
T00 ERR ... 1 2 -0.7122454774
T00 ERR ... 2 2 -0.4029862419
T00 ERR ... 3 2 -0.4014079412
T00 ERR ... 4 2 -0.3991505433
T00 ERR ... 5 0 +0.1607442466
T00 ERR ... 6 0 +0.2031187203
T00 ERR ... 7 0 +0.2079976695
T00 ERR ... 8 0 +0.2102433076
T00 ERR ... 9 0 +0.7240944316
T00 ERR ... 10 0 +0.7253249032
T00 ERR ... 11 0 +0.7278279099
T00 ERR ... 12 0 +1.0556342881
T00 ERR ... 13 0 +1.0854819914
T00 ERR ... 14 0 +1.0902682930
T00 ERR ... 15 0 +1.0921000207
T00 ERR ... 16 0 +1.7120865771
T00 ERR ... 2026-5-15 13:20:50 Electric Dipole is[e*bohr]:
dx=0.0172282300856
dy=0.0348758090281
dz=-0.0139350982125
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-5-15 13:20:50 DFT calculation took 1.603536227 seconds.
T00 ERR ... 2026-5-15 13:20:50 RPA level range [0:16]
T00 ERR ... 2026-5-15 13:20:50 GW level range [0:16]
T00 ERR ... 2026-5-15 13:20:50 BSE level range occ[0:4] virt[5:16]
T00 ERR ... BSE type: full
T00 ERR ... 2026-5-15 13:20:50 BSE Hamiltonian has size 120x120
T00 ERR ... BSE without Hqp offdiagonal elements
T00 ERR ... Running GW as: G0W0
T00 ERR ... qp_sc_limit [Hartree]: 1e-05
T00 ERR ... Tasks:
T00 ERR ... GW
T00 ERR ... singlets
T00 ERR ... triplets
T00 ERR ... Sigma integration: ppm
T00 ERR ... eta: 0.001
T00 ERR ... QP solver: grid
T00 ERR ... QP full window half-width: 0.75
T00 ERR ... QP dense spacing: 0.002
T00 ERR ... QP adaptive shell width: 0.025
T00 ERR ... QP adaptive shell count: 0
T00 ERR ... QP root finder: bisection
T00 ERR ... 2026-5-15 13:20:50 Using 2 threads
T00 ERR ... 2026-5-15 13:20:50 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-5-15 13:20:50 Molecule Coordinates [A]
T00 ERR ... 0 C 30.3000 1.2704 5.5205
T00 ERR ... 1 H 31.2392 1.4802 6.0301
T00 ERR ... 2 H 30.4910 0.6554 4.6433
T00 ERR ... 3 H 29.8500 2.2100 5.2100
T00 ERR ... 4 H 29.6200 0.7500 6.2000
T00 ERR ... 2026-5-15 13:20:50 DFT data was created by xtp
T00 ERR ... 2026-5-15 13:20:50 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-5-15 13:20:50 Filled DFT Basis of size 17
T00 ERR ... 2026-5-15 13:20:50 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-5-15 13:20:50 Filled Auxbasis of size 104
T00 ERR ... 2026-5-15 13:20:50 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-5-15 13:20:50 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-5-15 13:20:50 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-5-15 13:20:50 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-5-15 13:20:50 Calculated exchange-correlation expectation values
T00 ERR ... 2026-5-15 13:20:50 Calculated Hartree exchange contribution
T00 ERR ... 2026-5-15 13:20:50 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ... DeltaHLGap = +0.215499 Hartree
T00 ERR ... Level = 0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
T00 ERR ... Level = 1 DFT = -0.7122 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8241
T00 ERR ... Level = 2 DFT = -0.4030 VXC = -0.3959 S-X = -0.5286 S-C = +0.0324 GWA = -0.5033
T00 ERR ... Level = 3 DFT = -0.4014 VXC = -0.3967 S-X = -0.5297 S-C = +0.0328 GWA = -0.5016
T00 ERR ... HOMO = 4 DFT = -0.3992 VXC = -0.3970 S-X = -0.5300 S-C = +0.0329 GWA = -0.4993
T00 ERR ... LUMO = 5 DFT = +0.1607 VXC = -0.2417 S-X = -0.1017 S-C = -0.0246 GWA = +0.2761
T00 ERR ... Level = 6 DFT = +0.2031 VXC = -0.2616 S-X = -0.1101 S-C = -0.0238 GWA = +0.3309
T00 ERR ... Level = 7 DFT = +0.2080 VXC = -0.2612 S-X = -0.1097 S-C = -0.0239 GWA = +0.3356
T00 ERR ... Level = 8 DFT = +0.2102 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3379
T00 ERR ... Level = 9 DFT = +0.7241 VXC = -0.3183 S-X = -0.1082 S-C = -0.0635 GWA = +0.8706
T00 ERR ... Level = 10 DFT = +0.7253 VXC = -0.3181 S-X = -0.1079 S-C = -0.0638 GWA = +0.8718
T00 ERR ... Level = 11 DFT = +0.7278 VXC = -0.3177 S-X = -0.1073 S-C = -0.0643 GWA = +0.8739
T00 ERR ... Level = 12 DFT = +1.0556 VXC = -0.4047 S-X = -0.1334 S-C = -0.0323 GWA = +1.2946
T00 ERR ... Level = 13 DFT = +1.0855 VXC = -0.3963 S-X = -0.1274 S-C = -0.1739 GWA = +1.1805
T00 ERR ... Level = 14 DFT = +1.0903 VXC = -0.3954 S-X = -0.1271 S-C = -0.1730 GWA = +1.1856
T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3947 S-X = -0.1268 S-C = -0.0954 GWA = +1.2646
T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
T00 ERR ... 2026-5-15 13:20:50 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-5-15 13:20:50 Full quasiparticle Hamiltonian
T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ... Level = 0 PQP = -10.550613 DQP = -10.550799
T00 ERR ... Level = 1 PQP = -0.824133 DQP = -0.824566
T00 ERR ... Level = 2 PQP = -0.503275 DQP = -0.503546
T00 ERR ... Level = 3 PQP = -0.501609 DQP = -0.501821
T00 ERR ... HOMO = 4 PQP = -0.499293 DQP = -0.499508
T00 ERR ... LUMO = 5 PQP = +0.276101 DQP = +0.267944
T00 ERR ... Level = 6 PQP = +0.330894 DQP = +0.329039
T00 ERR ... Level = 7 PQP = +0.335626 DQP = +0.334184
T00 ERR ... Level = 8 PQP = +0.337878 DQP = +0.337184
T00 ERR ... Level = 9 PQP = +0.870605 DQP = +0.869859
T00 ERR ... Level = 10 PQP = +0.871759 DQP = +0.869995
T00 ERR ... Level = 11 PQP = +0.873942 DQP = +0.871705
T00 ERR ... Level = 12 PQP = +1.294630 DQP = +1.184112
T00 ERR ... Level = 13 PQP = +1.180469 DQP = +1.189611
T00 ERR ... Level = 14 PQP = +1.185571 DQP = +1.257757
T00 ERR ... Level = 15 PQP = +1.264566 DQP = +1.298092
T00 ERR ... Level = 16 PQP = +1.933778 DQP = +1.947654
T00 ERR ... 2026-5-15 13:20:50 Diagonalized QP Hamiltonian
T00 ERR ... 2026-5-15 13:20:50 GW calculation took 0.092984257 seconds.
T00 ERR ... 2026-5-15 13:20:50 Setup Full triplet hamiltonian
T00 ERR ... 2026-5-15 13:20:50 Davidson Solver using 2 threads.
T00 ERR ... 2026-5-15 13:20:50 Tolerance : 0.0001
T00 ERR ... 2026-5-15 13:20:50 DPR Correction
T00 ERR ... 2026-5-15 13:20:50 Matrix size : 120x120
T00 ERR ... 2026-5-15 13:20:50 iter Search Space Norm
T00 ERR ... 2026-5-15 13:20:50 0 40 8.89e-02 0.00% converged
T00 ERR ... 2026-5-15 13:20:50 1 55 8.68e-03 0.00% converged
T00 ERR ... 2026-5-15 13:20:50 2 70 2.05e-04 60.00% converged
T00 ERR ... 2026-5-15 13:20:50 3 75 2.39e-05 100.00% converged
T00 ERR ... 2026-5-15 13:20:50 Davidson converged after 3 iterations.
T00 ERR ... 2026-5-15 13:20:50-----------------------------------
T00 ERR ... 2026-5-15 13:20:50- Davidson ran for 0.012916802secs.
T00 ERR ... 2026-5-15 13:20:50-----------------------------------
T00 ERR ... 2026-5-15 13:20:50 Solved BSE for triplets
T00 ERR ... ====== triplet energies (eV) ======
T00 ERR ... T = 1 Omega = +11.597499426457 eV lamdba = +106.92 nm <FT> = +22.7718 <K_d> = -11.1743
T00 ERR ...
T00 ERR ... T = 2 Omega = +11.770641706005 eV lamdba = +105.35 nm <FT> = +22.8996 <K_d> = -11.1290
T00 ERR ...
T00 ERR ... T = 3 Omega = +11.824407872493 eV lamdba = +104.87 nm <FT> = +22.4531 <K_d> = -10.6287
T00 ERR ...
T00 ERR ... T = 4 Omega = +11.886782037844 eV lamdba = +104.32 nm <FT> = +22.5137 <K_d> = -10.6270
T00 ERR ...
T00 ERR ... T = 5 Omega = +13.664879544375 eV lamdba = +90.74 nm <FT> = +22.2482 <K_d> = -8.5833
T00 ERR ...
T00 ERR ... T = 6 Omega = +13.757650470070 eV lamdba = +90.13 nm <FT> = +22.2983 <K_d> = -8.5407
T00 ERR ...
T00 ERR ... T = 7 Omega = +13.939122942039 eV lamdba = +88.96 nm <FT> = +22.3916 <K_d> = -8.4525
T00 ERR ...
T00 ERR ... T = 8 Omega = +14.132794063902 eV lamdba = +87.74 nm <FT> = +22.7330 <K_d> = -8.6002
T00 ERR ... HOMO-0 -> LUMO+1 : 72.3%
T00 ERR ...
T00 ERR ... T = 9 Omega = +14.226332247238 eV lamdba = +87.16 nm <FT> = +22.8387 <K_d> = -8.6124
T00 ERR ...
T00 ERR ... T = 10 Omega = +14.371209429297 eV lamdba = +86.28 nm <FT> = +22.8628 <K_d> = -8.4916
T00 ERR ... HOMO-2 -> LUMO+2 : 62.3%
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:50 Setup Full singlet hamiltonian
T00 ERR ... 2026-5-15 13:20:50 Davidson Solver using 2 threads.
T00 ERR ... 2026-5-15 13:20:50 Tolerance : 0.0001
T00 ERR ... 2026-5-15 13:20:50 DPR Correction
T00 ERR ... 2026-5-15 13:20:50 Matrix size : 120x120
T00 ERR ... 2026-5-15 13:20:50 iter Search Space Norm
T00 ERR ... 2026-5-15 13:20:50 0 40 1.14e-01 0.00% converged
T00 ERR ... 2026-5-15 13:20:50 1 55 4.88e-03 0.00% converged
T00 ERR ... 2026-5-15 13:20:50 2 70 1.09e-04 90.00% converged
T00 ERR ... 2026-5-15 13:20:50 3 76 8.04e-05 100.00% converged
T00 ERR ... 2026-5-15 13:20:50 Davidson converged after 3 iterations.
T00 ERR ... 2026-5-15 13:20:50-----------------------------------
T00 ERR ... 2026-5-15 13:20:50- Davidson ran for 0.013542605secs.
T00 ERR ... 2026-5-15 13:20:50-----------------------------------
T00 ERR ... 2026-5-15 13:20:50 Solved BSE for singlets
T00 ERR ... ====== singlet energies (eV) ======
T00 ERR ... S = 1 Omega = +13.841428553420 eV lamdba = +89.59 nm <FT> = +21.2206 <K_x> = +0.9827 <K_d> = -8.3618
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5276 dy = +0.4184 dz = -0.3392 |d|^2 = +0.5684 f = +0.1928
T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%
T00 ERR ...
T00 ERR ... S = 2 Omega = +13.902603038435 eV lamdba = +89.19 nm <FT> = +21.2947 <K_x> = +1.0336 <K_d> = -8.4257
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.2037 dy = +0.6253 dz = +0.4747 |d|^2 = +0.6579 f = +0.2241
T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%
T00 ERR ...
T00 ERR ... S = 3 Omega = +13.964518619643 eV lamdba = +88.80 nm <FT> = +21.3551 <K_x> = +1.1810 <K_d> = -8.5716
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6221 dy = -0.3076 dz = +0.6421 |d|^2 = +0.8940 f = +0.3059
T00 ERR ... HOMO-2 -> LUMO+0 : 97.4%
T00 ERR ...
T00 ERR ... S = 4 Omega = +14.554368064813 eV lamdba = +85.20 nm <FT> = +22.7192 <K_x> = +0.3360 <K_d> = -8.5009
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1664 dy = +0.0635 dz = -0.0407 |d|^2 = +0.0334 f = +0.0119
T00 ERR ... HOMO-0 -> LUMO+1 : 76.2%
T00 ERR ...
T00 ERR ... S = 5 Omega = +14.601785438090 eV lamdba = +84.92 nm <FT> = +22.7848 <K_x> = +0.3188 <K_d> = -8.5018
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0503 dy = -0.1243 dz = -0.2062 |d|^2 = +0.0605 f = +0.0216
T00 ERR ... HOMO-1 -> LUMO+1 : 59.3%
T00 ERR ...
T00 ERR ... S = 6 Omega = +14.638385879504 eV lamdba = +84.71 nm <FT> = +22.8427 <K_x> = +0.2789 <K_d> = -8.4833
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1180 dy = +0.0204 dz = -0.0862 |d|^2 = +0.0218 f = +0.0078
T00 ERR ... HOMO-0 -> LUMO+2 : 56.2%
T00 ERR ...
T00 ERR ... S = 7 Omega = +14.990924638315 eV lamdba = +82.72 nm <FT> = +22.8521 <K_x> = +0.7055 <K_d> = -8.5667
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0553 dy = +0.0841 dz = +0.0651 |d|^2 = +0.0144 f = +0.0053
T00 ERR ...
T00 ERR ... S = 8 Omega = +15.016081080959 eV lamdba = +82.58 nm <FT> = +22.9005 <K_x> = +0.6663 <K_d> = -8.5507
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0244 dy = -0.0444 dz = +0.0340 |d|^2 = +0.0037 f = +0.0014
T00 ERR ... HOMO-2 -> LUMO+3 : 69.5%
T00 ERR ...
T00 ERR ... S = 9 Omega = +15.999763160436 eV lamdba = +77.50 nm <FT> = +23.1694 <K_x> = +2.1925 <K_d> = -9.3622
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9134 dy = +0.8640 dz = -0.5782 |d|^2 = +1.9150 f = +0.7507
T00 ERR ... HOMO-2 -> LUMO+1 : 59.6%
T00 ERR ...
T00 ERR ... S = 10 Omega = +16.032023544748 eV lamdba = +77.35 nm <FT> = +23.2233 <K_x> = +2.2770 <K_d> = -9.4682
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.3602 dy = -1.0542 dz = -0.8948 |d|^2 = +2.0418 f = +0.8020
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:50 BSE calculation took 0.029113306 seconds.
T00 ERR ... 2026-5-15 13:20:50 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2026-5-15 13:20:50 Evaluating polarregion 1
T00 ERR ... 2026-5-15 13:20:50 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-5-15 13:20:50 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-5-15 13:20:50 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-5-15 13:20:50 CG: #iterations: 5, estimated error: 1.86856122779e-05
T00 ERR ... Total static energy [hrt]= 0.0009102654542
T00 ERR ... Total polar energy [hrt]= 0.0007622410636
T00 ERR ... Total energy [hrt]= 0.001672506518
T00 ERR ... 2026-5-15 13:20:50 Evaluating staticregion 2
T00 ERR ... 2026-5-15 13:20:50 Writing checkpoint to checkpoint_iter_4.hdf5
T00 ERR ... Region:qmregion 0 is not converged deltaE=0.0001241319511 RMS Dmat=0.00618019668 MaxDmat=0.03530920732
T00 ERR ... 2026-5-15 13:20:50 Region:polarregion 1 is not converged deltaE=6.750649372e-05
T00 ERR ... 2026-5-15 13:20:50 --Total Energy all regions -39.72081805
T00 ERR ... 2026-5-15 13:20:50 --Inter Region SCF Iteration 5 of 50
T00 ERR ... 2026-5-15 13:20:50 Evaluating qmregion 0
T00 ERR ... 2026-5-15 13:20:50 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-5-15 13:20:50 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-5-15 13:20:50 Using 2 threads
T00 ERR ... 2026-5-15 13:20:50 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +30.3000 +1.2704 +5.5205
T00 ERR ... H +31.2392 +1.4802 +6.0301
T00 ERR ... H +30.4910 +0.6554 +4.6433
T00 ERR ... H +29.8500 +2.2100 +5.2100
T00 ERR ... H +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-5-15 13:20:50 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-5-15 13:20:50 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-5-15 13:20:50 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-5-15 13:20:50 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-5-15 13:20:50 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2026-5-15 13:20:50 Convergence Options:
T00 ERR ... Delta E [Ha]: 1e-07
T00 ERR ... DIIS max error: 1e-07
T00 ERR ... DIIS histlength: 20
T00 ERR ... ADIIS start: 0.8
T00 ERR ... DIIS start: 0.002
T00 ERR ... Deleting oldest element from DIIS hist
T00 ERR ... Levelshift[Ha]: 0
T00 ERR ... Levelshift end: 0.2
T00 ERR ... Mixing Parameter alpha: 0.7
T00 ERR ... 2026-5-15 13:20:50 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-5-15 13:20:50 Constructed independent particle hamiltonian
T00 ERR ... 2026-5-15 13:20:50 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-5-15 13:20:50 1350 External sites
T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0]
T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0087 +0.0007 -0.0060
T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0091 +0.0024 +0.0000
T00 ERR ... H +65.3194 +7.4736 +9.6186 +0.0822 +0.0037 -0.0009 -0.0023
T00 ERR ... H +63.1170 +9.8077 +10.6203 +0.0817 +0.0015 +0.0012 +0.0010
T00 ERR ... H +64.7422 +7.9557 +12.9068 +0.0819 +0.0042 +0.0032 -0.0008
T00 ERR ... C +63.9128 -0.3996 +22.8673 -0.3282 -0.0028 +0.0015 +0.0051
T00 ERR ... H +63.0449 -1.1731 +21.1692 +0.0824 -0.0001 -0.0006 +0.0014
T00 ERR ... H +62.7676 +1.1530 +23.5795 +0.0822 -0.0015 +0.0049 +0.0022
T00 ERR ... H +64.0430 -1.8922 +24.2830 +0.0817 +0.0010 -0.0003 -0.0009
T00 ERR ... H +65.8004 +0.2810 +22.4122 +0.0819 -0.0036 -0.0009 +0.0016
T00 ERR ... C +61.7182 -0.4374 -3.3115 -0.3282 -0.0001 -0.0018 +0.0010
T00 ERR ... H +60.6600 -1.0798 -4.9554 +0.0824 +0.0011 +0.0014 +0.0013
T00 ERR ... H +63.3309 +0.6815 -3.9252 +0.0822 -0.0014 -0.0019 -0.0005
T00 ERR ... H +62.3800 -2.0623 -2.2148 +0.0817 +0.0010 -0.0019 +0.0013
T00 ERR ... H +60.5092 +0.7345 -2.1392 +0.0819 -0.0027 -0.0035 -0.0018
T00 ERR ... C +62.0402 +12.7739 +4.5175 -0.3282 +0.0027 +0.0004 +0.0017
T00 ERR ... H +60.1049 +13.3052 +4.0622 +0.0824 +0.0002 -0.0013 -0.0010
T00 ERR ... H +62.0812 +11.8167 +6.3372 +0.0822 +0.0006 -0.0022 -0.0015
T00 ERR ... H +63.2115 +14.4753 +4.6109 +0.0817 +0.0028 +0.0022 +0.0014
T00 ERR ... H +62.7769 +11.5084 +3.0803 +0.0819 -0.0002 -0.0010 +0.0006
T00 ERR ... C +60.6789 +14.3239 +12.6808 -0.3282 -0.0019 +0.0028 +0.0014
T00 ERR ... H +61.0756 +13.9461 +10.6972 +0.0824 -0.0037 +0.0039 -0.0004
T00 ERR ... H +61.0224 +16.3108 +13.0851 +0.0822 -0.0001 +0.0006 +0.0033
T00 ERR ... H +58.7327 +13.8328 +13.0580 +0.0817 +0.0007 -0.0002 +0.0003
T00 ERR ... H +61.9074 +13.1525 +13.8517 +0.0819 -0.0006 -0.0006 +0.0035
T00 ERR ... C +68.7870 +4.1961 +17.9521 -0.3282 +0.0048 +0.0003 +0.0062
T00 ERR ... H +68.2015 +2.4962 +18.9532 +0.0824 +0.0001 -0.0005 -0.0013
T00 ERR ... H +67.2445 +4.8625 +16.7665 +0.0822 +0.0014 -0.0030 +0.0028
T00 ERR ... H +70.4303 +3.7606 +16.7997 +0.0817 -0.0007 +0.0010 +0.0004
T00 ERR ... H +69.2964 +5.6503 +19.3130 +0.0819 +0.0010 +0.0009 +0.0055
T00 ERR ... C +54.0832 +4.4983 +27.1938 -0.3282 -0.0006 -0.0025 -0.0012
T00 ERR ... H +53.5372 +6.4564 +27.5139 +0.0824 -0.0012 -0.0015 +0.0002
T00 ERR ... H +52.9768 +3.2670 +28.4141 +0.0822 -0.0007 -0.0015 +0.0003
T00 ERR ... H +53.7249 +4.0062 +25.2278 +0.0817 +0.0021 -0.0008 +0.0002
T00 ERR ... H +56.0682 +4.2330 +27.6278 +0.0819 -0.0032 +0.0014 -0.0015
T00 ERR ... C +63.8174 +6.3112 -1.0788 -0.3282 -0.0007 -0.0004 -0.0003
T00 ERR ... H +65.2393 +6.4796 +0.3993 +0.0824 -0.0003 -0.0010 +0.0014
T00 ERR ... H +62.4364 +4.8836 -0.5459 +0.0822 +0.0021 +0.0009 -0.0007
T00 ERR ... H +64.7422 +5.7637 -2.8384 +0.0817 -0.0005 +0.0027 +0.0002
T00 ERR ... H +62.8903 +8.1258 -1.3455 +0.0819 -0.0005 -0.0016 -0.0037
T00 ERR ... C +64.1752 +19.2751 +7.8615 -0.3282 +0.0049 -0.0001 +0.0006
T00 ERR ... H +62.9276 +19.0860 +6.2359 +0.0824 -0.0011 +0.0004 +0.0021
T00 ERR ... H +63.4396 +18.1623 +9.4267 +0.0822 +0.0013 -0.0002 -0.0003
T00 ERR ... H +66.0461 +18.6138 +7.3699 +0.0817 +0.0012 -0.0009 -0.0001
T00 ERR ... H +64.2509 +21.2405 +8.4282 +0.0819 +0.0017 +0.0008 -0.0004
T00 ERR ... C +61.3975 +17.7254 +18.4625 -0.3282 +0.0021 -0.0003 +0.0025
T00 ERR ... H +60.9990 +19.0346 +16.9256 +0.0824 -0.0004 +0.0011 +0.0002
T00 ERR ... H +61.0958 +18.6680 +20.2653 +0.0822 +0.0001 +0.0000 +0.0003
T00 ERR ... H +60.1502 +16.1005 +18.3303 +0.0817 +0.0028 +0.0005 -0.0006
T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014
T00 ERR ... ... (1300 sites not displayed)
T00 ERR ... 2026-5-15 13:20:50 Filled DFT external multipole potential matrix
T00 ERR ... 2026-5-15 13:20:50 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-5-15 13:20:50 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-5-15 13:20:50 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-5-15 13:20:51 Setup Initial Guess using: atom
T00 ERR ... 2026-5-15 13:20:51 Calculating atom density for C
T00 ERR ... 2026-5-15 13:20:51 Calculating atom density for H
T00 ERR ... 2026-5-15 13:20:51 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:51 Iteration 1 of 100
T00 ERR ... 2026-5-15 13:20:51 Total Energy -40.1609856227
T00 ERR ... 2026-5-15 13:20:51 DIIs error 0.212587877629
T00 ERR ... 2026-5-15 13:20:51 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:51 Iteration 2 of 100
T00 ERR ... 2026-5-15 13:20:51 Total Energy -40.1903652502
T00 ERR ... 2026-5-15 13:20:51 DIIs error 0.126245496885
T00 ERR ... 2026-5-15 13:20:51 Delta Etot -0.0293796274904
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:51 Iteration 3 of 100
T00 ERR ... 2026-5-15 13:20:51 Total Energy -40.2039063018
T00 ERR ... 2026-5-15 13:20:51 DIIs error 0.0787234241647
T00 ERR ... 2026-5-15 13:20:51 Delta Etot -0.0135410515569
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:51 Iteration 4 of 100
T00 ERR ... 2026-5-15 13:20:52 Total Energy -40.2292342956
T00 ERR ... 2026-5-15 13:20:52 DIIs error 0.0267021659457
T00 ERR ... 2026-5-15 13:20:52 Delta Etot -0.0253279938375
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:52 Iteration 5 of 100
T00 ERR ... 2026-5-15 13:20:52 Total Energy -40.2291492199
T00 ERR ... 2026-5-15 13:20:52 DIIs error 0.0279588381884
T00 ERR ... 2026-5-15 13:20:52 Delta Etot 8.50756979602e-05
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:52 Iteration 6 of 100
T00 ERR ... 2026-5-15 13:20:52 Total Energy -40.2310438216
T00 ERR ... 2026-5-15 13:20:52 DIIs error 0.000278324455248
T00 ERR ... 2026-5-15 13:20:52 Delta Etot -0.00189460163564
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:52 Iteration 7 of 100
T00 ERR ... 2026-5-15 13:20:52 Total Energy -40.2310440205
T00 ERR ... 2026-5-15 13:20:52 DIIs error 1.64108028315e-05
T00 ERR ... 2026-5-15 13:20:52 Delta Etot -1.98937300411e-07
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:52 Iteration 8 of 100
T00 ERR ... 2026-5-15 13:20:52 Total Energy -40.2310440206
T00 ERR ... 2026-5-15 13:20:52 DIIs error 8.59688005227e-06
T00 ERR ... 2026-5-15 13:20:52 Delta Etot -9.05018282538e-11
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:52 Iteration 9 of 100
T00 ERR ... 2026-5-15 13:20:52 Total Energy -40.2310440208
T00 ERR ... 2026-5-15 13:20:52 DIIs error 2.98309302233e-06
T00 ERR ... 2026-5-15 13:20:52 Delta Etot -2.3162982643e-10
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:52 Iteration 10 of 100
T00 ERR ... 2026-5-15 13:20:52 Total Energy -40.2310440208
T00 ERR ... 2026-5-15 13:20:52 DIIs error 7.43620666423e-07
T00 ERR ... 2026-5-15 13:20:52 Delta Etot -3.28697069563e-11
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:52 Iteration 11 of 100
T00 ERR ... 2026-5-15 13:20:52 Total Energy -40.2310440208
T00 ERR ... 2026-5-15 13:20:52 DIIs error 1.1959317977e-08
T00 ERR ... 2026-5-15 13:20:52 Delta Etot -2.02504679692e-12
T00 ERR ... 2026-5-15 13:20:52 Total Energy has converged to -2.0250468e-12[Ha] after 11 iterations. DIIS error is converged up to 1.1959318e-08
T00 ERR ... 2026-5-15 13:20:52 Final Single Point Energy -40.2310440208 Ha
T00 ERR ... 2026-5-15 13:20:52 Final Local Exc contribution -5.18429688663 Ha
T00 ERR ... 2026-5-15 13:20:52 Final Non Local Ex contribution -1.63926637508 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -10.1479571456
T00 ERR ... 1 2 -0.7122349706
T00 ERR ... 2 2 -0.4030101386
T00 ERR ... 3 2 -0.4013769380
T00 ERR ... 4 2 -0.3991254574
T00 ERR ... 5 0 +0.1607366463
T00 ERR ... 6 0 +0.2030580878
T00 ERR ... 7 0 +0.2080857416
T00 ERR ... 8 0 +0.2102728926
T00 ERR ... 9 0 +0.7241057438
T00 ERR ... 10 0 +0.7253265360
T00 ERR ... 11 0 +0.7278463368
T00 ERR ... 12 0 +1.0556287050
T00 ERR ... 13 0 +1.0854358289
T00 ERR ... 14 0 +1.0903529284
T00 ERR ... 15 0 +1.0921143560
T00 ERR ... 16 0 +1.7120985352
T00 ERR ... 2026-5-15 13:20:52 Electric Dipole is[e*bohr]:
dx=0.0184052733347
dy=0.0352001448717
dz=-0.01410951496
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-5-15 13:20:52 DFT calculation took 1.608555187 seconds.
T00 ERR ... 2026-5-15 13:20:52 RPA level range [0:16]
T00 ERR ... 2026-5-15 13:20:52 GW level range [0:16]
T00 ERR ... 2026-5-15 13:20:52 BSE level range occ[0:4] virt[5:16]
T00 ERR ... BSE type: full
T00 ERR ... 2026-5-15 13:20:52 BSE Hamiltonian has size 120x120
T00 ERR ... BSE without Hqp offdiagonal elements
T00 ERR ... Running GW as: G0W0
T00 ERR ... qp_sc_limit [Hartree]: 1e-05
T00 ERR ... Tasks:
T00 ERR ... GW
T00 ERR ... singlets
T00 ERR ... triplets
T00 ERR ... Sigma integration: ppm
T00 ERR ... eta: 0.001
T00 ERR ... QP solver: grid
T00 ERR ... QP full window half-width: 0.75
T00 ERR ... QP dense spacing: 0.002
T00 ERR ... QP adaptive shell width: 0.025
T00 ERR ... QP adaptive shell count: 0
T00 ERR ... QP root finder: bisection
T00 ERR ... 2026-5-15 13:20:52 Using 2 threads
T00 ERR ... 2026-5-15 13:20:52 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-5-15 13:20:52 Molecule Coordinates [A]
T00 ERR ... 0 C 30.3000 1.2704 5.5205
T00 ERR ... 1 H 31.2392 1.4802 6.0301
T00 ERR ... 2 H 30.4910 0.6554 4.6433
T00 ERR ... 3 H 29.8500 2.2100 5.2100
T00 ERR ... 4 H 29.6200 0.7500 6.2000
T00 ERR ... 2026-5-15 13:20:52 DFT data was created by xtp
T00 ERR ... 2026-5-15 13:20:52 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-5-15 13:20:52 Filled DFT Basis of size 17
T00 ERR ... 2026-5-15 13:20:52 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-5-15 13:20:52 Filled Auxbasis of size 104
T00 ERR ... 2026-5-15 13:20:52 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-5-15 13:20:52 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-5-15 13:20:52 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-5-15 13:20:52 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-5-15 13:20:52 Calculated exchange-correlation expectation values
T00 ERR ... 2026-5-15 13:20:52 Calculated Hartree exchange contribution
T00 ERR ... 2026-5-15 13:20:52 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ... DeltaHLGap = +0.215508 Hartree
T00 ERR ... Level = 0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
T00 ERR ... Level = 1 DFT = -0.7122 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8241
T00 ERR ... Level = 2 DFT = -0.4030 VXC = -0.3959 S-X = -0.5286 S-C = +0.0324 GWA = -0.5033
T00 ERR ... Level = 3 DFT = -0.4014 VXC = -0.3967 S-X = -0.5297 S-C = +0.0328 GWA = -0.5016
T00 ERR ... HOMO = 4 DFT = -0.3991 VXC = -0.3970 S-X = -0.5300 S-C = +0.0329 GWA = -0.4993
T00 ERR ... LUMO = 5 DFT = +0.1607 VXC = -0.2417 S-X = -0.1018 S-C = -0.0246 GWA = +0.2761
T00 ERR ... Level = 6 DFT = +0.2031 VXC = -0.2616 S-X = -0.1101 S-C = -0.0238 GWA = +0.3308
T00 ERR ... Level = 7 DFT = +0.2081 VXC = -0.2612 S-X = -0.1097 S-C = -0.0239 GWA = +0.3357
T00 ERR ... Level = 8 DFT = +0.2103 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3379
T00 ERR ... Level = 9 DFT = +0.7241 VXC = -0.3183 S-X = -0.1082 S-C = -0.0635 GWA = +0.8706
T00 ERR ... Level = 10 DFT = +0.7253 VXC = -0.3182 S-X = -0.1079 S-C = -0.0638 GWA = +0.8718
T00 ERR ... Level = 11 DFT = +0.7278 VXC = -0.3177 S-X = -0.1073 S-C = -0.0643 GWA = +0.8740
T00 ERR ... Level = 12 DFT = +1.0556 VXC = -0.4047 S-X = -0.1334 S-C = -0.0323 GWA = +1.2946
T00 ERR ... Level = 13 DFT = +1.0854 VXC = -0.3963 S-X = -0.1274 S-C = -0.1739 GWA = +1.1804
T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857
T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1727 GWA = +1.1873
T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
T00 ERR ... 2026-5-15 13:20:52 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-5-15 13:20:52 Full quasiparticle Hamiltonian
T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ... Level = 0 PQP = -10.550602 DQP = -10.550788
T00 ERR ... Level = 1 PQP = -0.824122 DQP = -0.824564
T00 ERR ... Level = 2 PQP = -0.503300 DQP = -0.503574
T00 ERR ... Level = 3 PQP = -0.501577 DQP = -0.501784
T00 ERR ... HOMO = 4 PQP = -0.499267 DQP = -0.499459
T00 ERR ... LUMO = 5 PQP = +0.276102 DQP = +0.267914
T00 ERR ... Level = 6 PQP = +0.330831 DQP = +0.328957
T00 ERR ... Level = 7 PQP = +0.335706 DQP = +0.334267
T00 ERR ... Level = 8 PQP = +0.337911 DQP = +0.336493
T00 ERR ... Level = 9 PQP = +0.870614 DQP = +0.868925
T00 ERR ... Level = 10 PQP = +0.871768 DQP = +0.869896
T00 ERR ... Level = 11 PQP = +0.873955 DQP = +0.871694
T00 ERR ... Level = 12 PQP = +1.294604 DQP = +1.183252
T00 ERR ... Level = 13 PQP = +1.180383 DQP = +1.189541
T00 ERR ... Level = 14 PQP = +1.185654 DQP = +1.191530
T00 ERR ... Level = 15 PQP = +1.187274 DQP = +1.289803
T00 ERR ... Level = 16 PQP = +1.933784 DQP = +1.947614
T00 ERR ... 2026-5-15 13:20:52 Diagonalized QP Hamiltonian
T00 ERR ... 2026-5-15 13:20:52 GW calculation took 0.094408523 seconds.
T00 ERR ... 2026-5-15 13:20:52 Setup Full triplet hamiltonian
T00 ERR ... 2026-5-15 13:20:52 Davidson Solver using 2 threads.
T00 ERR ... 2026-5-15 13:20:52 Tolerance : 0.0001
T00 ERR ... 2026-5-15 13:20:52 DPR Correction
T00 ERR ... 2026-5-15 13:20:52 Matrix size : 120x120
T00 ERR ... 2026-5-15 13:20:52 iter Search Space Norm
T00 ERR ... 2026-5-15 13:20:52 0 40 9.00e-02 0.00% converged
T00 ERR ... 2026-5-15 13:20:52 1 55 8.81e-03 0.00% converged
T00 ERR ... 2026-5-15 13:20:52 2 70 2.11e-04 60.00% converged
T00 ERR ... 2026-5-15 13:20:52 3 75 2.46e-05 100.00% converged
T00 ERR ... 2026-5-15 13:20:52 Davidson converged after 3 iterations.
T00 ERR ... 2026-5-15 13:20:52-----------------------------------
T00 ERR ... 2026-5-15 13:20:52- Davidson ran for 0.012889672secs.
T00 ERR ... 2026-5-15 13:20:52-----------------------------------
T00 ERR ... 2026-5-15 13:20:52 Solved BSE for triplets
T00 ERR ... ====== triplet energies (eV) ======
T00 ERR ... T = 1 Omega = +11.592883199834 eV lamdba = +106.96 nm <FT> = +22.7968 <K_d> = -11.2039
T00 ERR ...
T00 ERR ... T = 2 Omega = +11.767608568681 eV lamdba = +105.37 nm <FT> = +22.9486 <K_d> = -11.1810
T00 ERR ...
T00 ERR ... T = 3 Omega = +11.824785924607 eV lamdba = +104.86 nm <FT> = +22.4708 <K_d> = -10.6460
T00 ERR ...
T00 ERR ... T = 4 Omega = +11.875587760138 eV lamdba = +104.42 nm <FT> = +22.4577 <K_d> = -10.5821
T00 ERR ...
T00 ERR ... T = 5 Omega = +13.658594705393 eV lamdba = +90.79 nm <FT> = +22.2480 <K_d> = -8.5894
T00 ERR ...
T00 ERR ... T = 6 Omega = +13.753041593885 eV lamdba = +90.16 nm <FT> = +22.2968 <K_d> = -8.5437
T00 ERR ...
T00 ERR ... T = 7 Omega = +13.941033680067 eV lamdba = +88.95 nm <FT> = +22.3938 <K_d> = -8.4528
T00 ERR ...
T00 ERR ... T = 8 Omega = +14.130422403158 eV lamdba = +87.75 nm <FT> = +22.7326 <K_d> = -8.6022
T00 ERR ... HOMO-0 -> LUMO+1 : 72.2%
T00 ERR ...
T00 ERR ... T = 9 Omega = +14.225703700685 eV lamdba = +87.17 nm <FT> = +22.8417 <K_d> = -8.6160
T00 ERR ...
T00 ERR ... T = 10 Omega = +14.372973358328 eV lamdba = +86.27 nm <FT> = +22.8644 <K_d> = -8.4915
T00 ERR ... HOMO-2 -> LUMO+2 : 58.0%
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:52 Setup Full singlet hamiltonian
T00 ERR ... 2026-5-15 13:20:52 Davidson Solver using 2 threads.
T00 ERR ... 2026-5-15 13:20:52 Tolerance : 0.0001
T00 ERR ... 2026-5-15 13:20:52 DPR Correction
T00 ERR ... 2026-5-15 13:20:52 Matrix size : 120x120
T00 ERR ... 2026-5-15 13:20:52 iter Search Space Norm
T00 ERR ... 2026-5-15 13:20:52 0 40 1.14e-01 0.00% converged
T00 ERR ... 2026-5-15 13:20:52 1 55 4.91e-03 0.00% converged
T00 ERR ... 2026-5-15 13:20:52 2 70 1.09e-04 80.00% converged
T00 ERR ... 2026-5-15 13:20:52 3 77 2.94e-05 100.00% converged
T00 ERR ... 2026-5-15 13:20:52 Davidson converged after 3 iterations.
T00 ERR ... 2026-5-15 13:20:52-----------------------------------
T00 ERR ... 2026-5-15 13:20:52- Davidson ran for 0.014091816secs.
T00 ERR ... 2026-5-15 13:20:52-----------------------------------
T00 ERR ... 2026-5-15 13:20:52 Solved BSE for singlets
T00 ERR ... ====== singlet energies (eV) ======
T00 ERR ... S = 1 Omega = +13.839578988243 eV lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9793 <K_d> = -8.3606
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5289 dy = +0.4139 dz = -0.3388 |d|^2 = +0.5658 f = +0.1918
T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%
T00 ERR ...
T00 ERR ... S = 2 Omega = +13.901121192083 eV lamdba = +89.20 nm <FT> = +21.2943 <K_x> = +1.0309 <K_d> = -8.4241
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1967 dy = +0.6253 dz = +0.4741 |d|^2 = +0.6544 f = +0.2229
T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%
T00 ERR ...
T00 ERR ... S = 3 Omega = +13.965458290863 eV lamdba = +88.79 nm <FT> = +21.3564 <K_x> = +1.1837 <K_d> = -8.5747
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6222 dy = -0.3137 dz = +0.6423 |d|^2 = +0.8981 f = +0.3073
T00 ERR ... HOMO-2 -> LUMO+0 : 97.4%
T00 ERR ...
T00 ERR ... S = 4 Omega = +14.551916864921 eV lamdba = +85.21 nm <FT> = +22.7183 <K_x> = +0.3370 <K_d> = -8.5033
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1688 dy = +0.0679 dz = -0.0411 |d|^2 = +0.0348 f = +0.0124
T00 ERR ... HOMO-0 -> LUMO+1 : 76.7%
T00 ERR ...
T00 ERR ... S = 5 Omega = +14.601254173063 eV lamdba = +84.92 nm <FT> = +22.7837 <K_x> = +0.3210 <K_d> = -8.5034
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0470 dy = -0.1266 dz = -0.2122 |d|^2 = +0.0633 f = +0.0226
T00 ERR ... HOMO-1 -> LUMO+1 : 60.1%
T00 ERR ...
T00 ERR ... S = 6 Omega = +14.636676100021 eV lamdba = +84.72 nm <FT> = +22.8471 <K_x> = +0.2780 <K_d> = -8.4884
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1198 dy = +0.0245 dz = -0.0841 |d|^2 = +0.0220 f = +0.0079
T00 ERR ... HOMO-0 -> LUMO+2 : 55.8%
T00 ERR ...
T00 ERR ... S = 7 Omega = +14.990232336193 eV lamdba = +82.72 nm <FT> = +22.8539 <K_x> = +0.7066 <K_d> = -8.5703
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0544 dy = -0.0862 dz = -0.0617 |d|^2 = +0.0142 f = +0.0052
T00 ERR ...
T00 ERR ... S = 8 Omega = +15.013927196394 eV lamdba = +82.59 nm <FT> = +22.9053 <K_x> = +0.6680 <K_d> = -8.5594
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0204 dy = +0.0445 dz = -0.0318 |d|^2 = +0.0034 f = +0.0013
T00 ERR ... HOMO-2 -> LUMO+3 : 69.9%
T00 ERR ...
T00 ERR ... S = 9 Omega = +15.999246341384 eV lamdba = +77.50 nm <FT> = +23.1690 <K_x> = +2.1906 <K_d> = -9.3603
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8984 dy = +0.8752 dz = -0.5824 |d|^2 = +1.9124 f = +0.7496
T00 ERR ... HOMO-2 -> LUMO+1 : 60.1%
T00 ERR ...
T00 ERR ... S = 10 Omega = +16.031665524305 eV lamdba = +77.35 nm <FT> = +23.2247 <K_x> = +2.2789 <K_d> = -9.4719
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4317 dy = -1.0760 dz = -0.8376 |d|^2 = +2.0455 f = +0.8034
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:52 BSE calculation took 0.029671985 seconds.
T00 ERR ... 2026-5-15 13:20:52 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2026-5-15 13:20:52 Evaluating polarregion 1
T00 ERR ... 2026-5-15 13:20:52 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-5-15 13:20:52 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-5-15 13:20:52 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-5-15 13:20:53 CG: #iterations: 4, estimated error: 2.60732843574e-05
T00 ERR ... Total static energy [hrt]= 0.0009102654542
T00 ERR ... Total polar energy [hrt]= 0.0007903705851
T00 ERR ... Total energy [hrt]= 0.001700636039
T00 ERR ... 2026-5-15 13:20:53 Evaluating staticregion 2
T00 ERR ... 2026-5-15 13:20:53 Writing checkpoint to checkpoint_iter_5.hdf5
T00 ERR ... Region:qmregion 0 is not converged deltaE=4.168602507e-05 RMS Dmat=0.002779403332 MaxDmat=0.01570063544
T00 ERR ... 2026-5-15 13:20:53 Region:polarregion 1 is converged deltaE=2.812952156e-05
T00 ERR ... 2026-5-15 13:20:53 --Total Energy all regions -39.72074823
T00 ERR ... 2026-5-15 13:20:53 --Inter Region SCF Iteration 6 of 50
T00 ERR ... 2026-5-15 13:20:53 Evaluating qmregion 0
T00 ERR ... 2026-5-15 13:20:53 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-5-15 13:20:53 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-5-15 13:20:53 Using 2 threads
T00 ERR ... 2026-5-15 13:20:53 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +30.3000 +1.2704 +5.5205
T00 ERR ... H +31.2392 +1.4802 +6.0301
T00 ERR ... H +30.4910 +0.6554 +4.6433
T00 ERR ... H +29.8500 +2.2100 +5.2100
T00 ERR ... H +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-5-15 13:20:53 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-5-15 13:20:53 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-5-15 13:20:53 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-5-15 13:20:53 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-5-15 13:20:53 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2026-5-15 13:20:53 Convergence Options:
T00 ERR ... Delta E [Ha]: 1e-07
T00 ERR ... DIIS max error: 1e-07
T00 ERR ... DIIS histlength: 20
T00 ERR ... ADIIS start: 0.8
T00 ERR ... DIIS start: 0.002
T00 ERR ... Deleting oldest element from DIIS hist
T00 ERR ... Levelshift[Ha]: 0
T00 ERR ... Levelshift end: 0.2
T00 ERR ... Mixing Parameter alpha: 0.7
T00 ERR ... 2026-5-15 13:20:53 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-5-15 13:20:53 Constructed independent particle hamiltonian
T00 ERR ... 2026-5-15 13:20:53 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-5-15 13:20:53 1350 External sites
T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0]
T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0089 +0.0009 -0.0060
T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0093 +0.0026 -0.0000
T00 ERR ... H +65.3194 +7.4736 +9.6186 +0.0822 +0.0038 -0.0009 -0.0023
T00 ERR ... H +63.1170 +9.8077 +10.6203 +0.0817 +0.0015 +0.0013 +0.0010
T00 ERR ... H +64.7422 +7.9557 +12.9068 +0.0819 +0.0043 +0.0033 -0.0007
T00 ERR ... C +63.9128 -0.3996 +22.8673 -0.3282 -0.0029 +0.0015 +0.0051
T00 ERR ... H +63.0449 -1.1731 +21.1692 +0.0824 -0.0001 -0.0006 +0.0015
T00 ERR ... H +62.7676 +1.1530 +23.5795 +0.0822 -0.0015 +0.0049 +0.0022
T00 ERR ... H +64.0430 -1.8922 +24.2830 +0.0817 +0.0010 -0.0003 -0.0009
T00 ERR ... H +65.8004 +0.2810 +22.4122 +0.0819 -0.0036 -0.0009 +0.0017
T00 ERR ... C +61.7182 -0.4374 -3.3115 -0.3282 -0.0001 -0.0018 +0.0010
T00 ERR ... H +60.6600 -1.0798 -4.9554 +0.0824 +0.0011 +0.0014 +0.0012
T00 ERR ... H +63.3309 +0.6815 -3.9252 +0.0822 -0.0014 -0.0019 -0.0005
T00 ERR ... H +62.3800 -2.0623 -2.2148 +0.0817 +0.0010 -0.0019 +0.0013
T00 ERR ... H +60.5092 +0.7345 -2.1392 +0.0819 -0.0027 -0.0035 -0.0018
T00 ERR ... C +62.0402 +12.7739 +4.5175 -0.3282 +0.0027 +0.0004 +0.0017
T00 ERR ... H +60.1049 +13.3052 +4.0622 +0.0824 +0.0002 -0.0013 -0.0010
T00 ERR ... H +62.0812 +11.8167 +6.3372 +0.0822 +0.0006 -0.0022 -0.0015
T00 ERR ... H +63.2115 +14.4753 +4.6109 +0.0817 +0.0028 +0.0022 +0.0014
T00 ERR ... H +62.7769 +11.5084 +3.0803 +0.0819 -0.0003 -0.0009 +0.0006
T00 ERR ... C +60.6789 +14.3239 +12.6808 -0.3282 -0.0019 +0.0028 +0.0015
T00 ERR ... H +61.0756 +13.9461 +10.6972 +0.0824 -0.0038 +0.0039 -0.0004
T00 ERR ... H +61.0224 +16.3108 +13.0851 +0.0822 -0.0001 +0.0006 +0.0033
T00 ERR ... H +58.7327 +13.8328 +13.0580 +0.0817 +0.0007 -0.0002 +0.0003
T00 ERR ... H +61.9074 +13.1525 +13.8517 +0.0819 -0.0006 -0.0006 +0.0035
T00 ERR ... C +68.7870 +4.1961 +17.9521 -0.3282 +0.0049 +0.0003 +0.0063
T00 ERR ... H +68.2015 +2.4962 +18.9532 +0.0824 +0.0001 -0.0005 -0.0013
T00 ERR ... H +67.2445 +4.8625 +16.7665 +0.0822 +0.0015 -0.0030 +0.0028
T00 ERR ... H +70.4303 +3.7606 +16.7997 +0.0817 -0.0007 +0.0010 +0.0004
T00 ERR ... H +69.2964 +5.6503 +19.3130 +0.0819 +0.0010 +0.0009 +0.0055
T00 ERR ... C +54.0832 +4.4983 +27.1938 -0.3282 -0.0006 -0.0025 -0.0012
T00 ERR ... H +53.5372 +6.4564 +27.5139 +0.0824 -0.0012 -0.0015 +0.0002
T00 ERR ... H +52.9768 +3.2670 +28.4141 +0.0822 -0.0007 -0.0015 +0.0003
T00 ERR ... H +53.7249 +4.0062 +25.2278 +0.0817 +0.0021 -0.0009 +0.0002
T00 ERR ... H +56.0682 +4.2330 +27.6278 +0.0819 -0.0032 +0.0014 -0.0015
T00 ERR ... C +63.8174 +6.3112 -1.0788 -0.3282 -0.0007 -0.0004 -0.0003
T00 ERR ... H +65.2393 +6.4796 +0.3993 +0.0824 -0.0003 -0.0010 +0.0014
T00 ERR ... H +62.4364 +4.8836 -0.5459 +0.0822 +0.0021 +0.0009 -0.0007
T00 ERR ... H +64.7422 +5.7637 -2.8384 +0.0817 -0.0005 +0.0027 +0.0002
T00 ERR ... H +62.8903 +8.1258 -1.3455 +0.0819 -0.0006 -0.0016 -0.0037
T00 ERR ... C +64.1752 +19.2751 +7.8615 -0.3282 +0.0049 -0.0001 +0.0006
T00 ERR ... H +62.9276 +19.0860 +6.2359 +0.0824 -0.0011 +0.0004 +0.0021
T00 ERR ... H +63.4396 +18.1623 +9.4267 +0.0822 +0.0013 -0.0002 -0.0003
T00 ERR ... H +66.0461 +18.6138 +7.3699 +0.0817 +0.0012 -0.0009 -0.0001
T00 ERR ... H +64.2509 +21.2405 +8.4282 +0.0819 +0.0017 +0.0008 -0.0004
T00 ERR ... C +61.3975 +17.7254 +18.4625 -0.3282 +0.0021 -0.0003 +0.0025
T00 ERR ... H +60.9990 +19.0346 +16.9256 +0.0824 -0.0004 +0.0012 +0.0002
T00 ERR ... H +61.0958 +18.6680 +20.2653 +0.0822 +0.0001 +0.0000 +0.0003
T00 ERR ... H +60.1502 +16.1005 +18.3303 +0.0817 +0.0028 +0.0005 -0.0006
T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014
T00 ERR ... ... (1300 sites not displayed)
T00 ERR ... 2026-5-15 13:20:53 Filled DFT external multipole potential matrix
T00 ERR ... 2026-5-15 13:20:53 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-5-15 13:20:53 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-5-15 13:20:53 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-5-15 13:20:53 Setup Initial Guess using: atom
T00 ERR ... 2026-5-15 13:20:53 Calculating atom density for C
T00 ERR ... 2026-5-15 13:20:53 Calculating atom density for H
T00 ERR ... 2026-5-15 13:20:53 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:53 Iteration 1 of 100
T00 ERR ... 2026-5-15 13:20:54 Total Energy -40.1609360888
T00 ERR ... 2026-5-15 13:20:54 DIIs error 0.212587837009
T00 ERR ... 2026-5-15 13:20:54 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:54 Iteration 2 of 100
T00 ERR ... 2026-5-15 13:20:54 Total Energy -40.1903156989
T00 ERR ... 2026-5-15 13:20:54 DIIs error 0.1262454949
T00 ERR ... 2026-5-15 13:20:54 Delta Etot -0.0293796100849
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:54 Iteration 3 of 100
T00 ERR ... 2026-5-15 13:20:54 Total Energy -40.2038567468
T00 ERR ... 2026-5-15 13:20:54 DIIs error 0.0787234291311
T00 ERR ... 2026-5-15 13:20:54 Delta Etot -0.01354104792
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:54 Iteration 4 of 100
T00 ERR ... 2026-5-15 13:20:54 Total Energy -40.2291847318
T00 ERR ... 2026-5-15 13:20:54 DIIs error 0.0267014935836
T00 ERR ... 2026-5-15 13:20:54 Delta Etot -0.0253279849526
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:54 Iteration 5 of 100
T00 ERR ... 2026-5-15 13:20:54 Total Energy -40.2290996583
T00 ERR ... 2026-5-15 13:20:54 DIIs error 0.0279581665988
T00 ERR ... 2026-5-15 13:20:54 Delta Etot 8.50734283873e-05
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:54 Iteration 6 of 100
T00 ERR ... 2026-5-15 13:20:54 Total Energy -40.2309942576
T00 ERR ... 2026-5-15 13:20:54 DIIs error 0.000278313068927
T00 ERR ... 2026-5-15 13:20:54 Delta Etot -0.0018945992236
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:54 Iteration 7 of 100
T00 ERR ... 2026-5-15 13:20:54 Total Energy -40.2309944565
T00 ERR ... 2026-5-15 13:20:54 DIIs error 1.64006770308e-05
T00 ERR ... 2026-5-15 13:20:54 Delta Etot -1.9892763703e-07
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:54 Iteration 8 of 100
T00 ERR ... 2026-5-15 13:20:54 Total Energy -40.2309944566
T00 ERR ... 2026-5-15 13:20:54 DIIs error 8.5979044775e-06
T00 ERR ... 2026-5-15 13:20:54 Delta Etot -9.08926267584e-11
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:54 Iteration 9 of 100
T00 ERR ... 2026-5-15 13:20:54 Total Energy -40.2309944568
T00 ERR ... 2026-5-15 13:20:54 DIIs error 3.00729635087e-06
T00 ERR ... 2026-5-15 13:20:54 Delta Etot -2.3079849143e-10
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:54 Iteration 10 of 100
T00 ERR ... 2026-5-15 13:20:54 Total Energy -40.2309944568
T00 ERR ... 2026-5-15 13:20:54 DIIs error 7.44385766918e-07
T00 ERR ... 2026-5-15 13:20:54 Delta Etot -3.34523519996e-11
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:54 Iteration 11 of 100
T00 ERR ... 2026-5-15 13:20:54 Total Energy -40.2309944569
T00 ERR ... 2026-5-15 13:20:54 DIIs error 1.19602694112e-08
T00 ERR ... 2026-5-15 13:20:54 Delta Etot -2.00373051484e-12
T00 ERR ... 2026-5-15 13:20:54 Total Energy has converged to -2.00373051e-12[Ha] after 11 iterations. DIIS error is converged up to 1.19602694e-08
T00 ERR ... 2026-5-15 13:20:54 Final Single Point Energy -40.2309944569 Ha
T00 ERR ... 2026-5-15 13:20:54 Final Local Exc contribution -5.1842967404 Ha
T00 ERR ... 2026-5-15 13:20:54 Final Non Local Ex contribution -1.6392663265 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -10.1479522113
T00 ERR ... 1 2 -0.7122302042
T00 ERR ... 2 2 -0.4030198215
T00 ERR ... 3 2 -0.4013623537
T00 ERR ... 4 2 -0.3991157225
T00 ERR ... 5 0 +0.1607337127
T00 ERR ... 6 0 +0.2030333645
T00 ERR ... 7 0 +0.2081256030
T00 ERR ... 8 0 +0.2102831061
T00 ERR ... 9 0 +0.7241112010
T00 ERR ... 10 0 +0.7253273007
T00 ERR ... 11 0 +0.7278543370
T00 ERR ... 12 0 +1.0556265764
T00 ERR ... 13 0 +1.0854166898
T00 ERR ... 14 0 +1.0903915825
T00 ERR ... 15 0 +1.0921183404
T00 ERR ... 16 0 +1.7121039258
T00 ERR ... 2026-5-15 13:20:54 Electric Dipole is[e*bohr]:
dx=0.0189280547179
dy=0.0352961948331
dz=-0.0142157611816
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-5-15 13:20:54 DFT calculation took 1.613147793 seconds.
T00 ERR ... 2026-5-15 13:20:54 RPA level range [0:16]
T00 ERR ... 2026-5-15 13:20:54 GW level range [0:16]
T00 ERR ... 2026-5-15 13:20:54 BSE level range occ[0:4] virt[5:16]
T00 ERR ... BSE type: full
T00 ERR ... 2026-5-15 13:20:54 BSE Hamiltonian has size 120x120
T00 ERR ... BSE without Hqp offdiagonal elements
T00 ERR ... Running GW as: G0W0
T00 ERR ... qp_sc_limit [Hartree]: 1e-05
T00 ERR ... Tasks:
T00 ERR ... GW
T00 ERR ... singlets
T00 ERR ... triplets
T00 ERR ... Sigma integration: ppm
T00 ERR ... eta: 0.001
T00 ERR ... QP solver: grid
T00 ERR ... QP full window half-width: 0.75
T00 ERR ... QP dense spacing: 0.002
T00 ERR ... QP adaptive shell width: 0.025
T00 ERR ... QP adaptive shell count: 0
T00 ERR ... QP root finder: bisection
T00 ERR ... 2026-5-15 13:20:54 Using 2 threads
T00 ERR ... 2026-5-15 13:20:54 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-5-15 13:20:54 Molecule Coordinates [A]
T00 ERR ... 0 C 30.3000 1.2704 5.5205
T00 ERR ... 1 H 31.2392 1.4802 6.0301
T00 ERR ... 2 H 30.4910 0.6554 4.6433
T00 ERR ... 3 H 29.8500 2.2100 5.2100
T00 ERR ... 4 H 29.6200 0.7500 6.2000
T00 ERR ... 2026-5-15 13:20:54 DFT data was created by xtp
T00 ERR ... 2026-5-15 13:20:54 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-5-15 13:20:54 Filled DFT Basis of size 17
T00 ERR ... 2026-5-15 13:20:54 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-5-15 13:20:54 Filled Auxbasis of size 104
T00 ERR ... 2026-5-15 13:20:54 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-5-15 13:20:54 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-5-15 13:20:54 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-5-15 13:20:54 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-5-15 13:20:54 Calculated exchange-correlation expectation values
T00 ERR ... 2026-5-15 13:20:54 Calculated Hartree exchange contribution
T00 ERR ... 2026-5-15 13:20:54 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ... DeltaHLGap = +0.215511 Hartree
T00 ERR ... Level = 0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
T00 ERR ... Level = 1 DFT = -0.7122 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8241
T00 ERR ... Level = 2 DFT = -0.4030 VXC = -0.3959 S-X = -0.5286 S-C = +0.0324 GWA = -0.5033
T00 ERR ... Level = 3 DFT = -0.4014 VXC = -0.3967 S-X = -0.5297 S-C = +0.0328 GWA = -0.5016
T00 ERR ... HOMO = 4 DFT = -0.3991 VXC = -0.3970 S-X = -0.5300 S-C = +0.0329 GWA = -0.4993
T00 ERR ... LUMO = 5 DFT = +0.1607 VXC = -0.2418 S-X = -0.1018 S-C = -0.0246 GWA = +0.2761
T00 ERR ... Level = 6 DFT = +0.2030 VXC = -0.2616 S-X = -0.1101 S-C = -0.0238 GWA = +0.3308
T00 ERR ... Level = 7 DFT = +0.2081 VXC = -0.2612 S-X = -0.1097 S-C = -0.0239 GWA = +0.3357
T00 ERR ... Level = 8 DFT = +0.2103 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3379
T00 ERR ... Level = 9 DFT = +0.7241 VXC = -0.3183 S-X = -0.1082 S-C = -0.0636 GWA = +0.8706
T00 ERR ... Level = 10 DFT = +0.7253 VXC = -0.3182 S-X = -0.1080 S-C = -0.0638 GWA = +0.8718
T00 ERR ... Level = 11 DFT = +0.7279 VXC = -0.3177 S-X = -0.1073 S-C = -0.0643 GWA = +0.8740
T00 ERR ... Level = 12 DFT = +1.0556 VXC = -0.4047 S-X = -0.1334 S-C = -0.0323 GWA = +1.2946
T00 ERR ... Level = 13 DFT = +1.0854 VXC = -0.3963 S-X = -0.1274 S-C = -0.1740 GWA = +1.1803
T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857
T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1727 GWA = +1.1873
T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
T00 ERR ... 2026-5-15 13:20:54 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-5-15 13:20:54 Full quasiparticle Hamiltonian
T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ... Level = 0 PQP = -10.550598 DQP = -10.550783
T00 ERR ... Level = 1 PQP = -0.824117 DQP = -0.824560
T00 ERR ... Level = 2 PQP = -0.503310 DQP = -0.503585
T00 ERR ... Level = 3 PQP = -0.501562 DQP = -0.501769
T00 ERR ... HOMO = 4 PQP = -0.499257 DQP = -0.499449
T00 ERR ... LUMO = 5 PQP = +0.276103 DQP = +0.267910
T00 ERR ... Level = 6 PQP = +0.330804 DQP = +0.328922
T00 ERR ... Level = 7 PQP = +0.335742 DQP = +0.334308
T00 ERR ... Level = 8 PQP = +0.337923 DQP = +0.336511
T00 ERR ... Level = 9 PQP = +0.870619 DQP = +0.868934
T00 ERR ... Level = 10 PQP = +0.871772 DQP = +0.869905
T00 ERR ... Level = 11 PQP = +0.873961 DQP = +0.871693
T00 ERR ... Level = 12 PQP = +1.294595 DQP = +1.183205
T00 ERR ... Level = 13 PQP = +1.180334 DQP = +1.189581
T00 ERR ... Level = 14 PQP = +1.185689 DQP = +1.191520
T00 ERR ... Level = 15 PQP = +1.187287 DQP = +1.289810
T00 ERR ... Level = 16 PQP = +1.933792 DQP = +1.947622
T00 ERR ... 2026-5-15 13:20:54 Diagonalized QP Hamiltonian
T00 ERR ... 2026-5-15 13:20:54 GW calculation took 0.094220821 seconds.
T00 ERR ... 2026-5-15 13:20:54 Setup Full triplet hamiltonian
T00 ERR ... 2026-5-15 13:20:54 Davidson Solver using 2 threads.
T00 ERR ... 2026-5-15 13:20:54 Tolerance : 0.0001
T00 ERR ... 2026-5-15 13:20:54 DPR Correction
T00 ERR ... 2026-5-15 13:20:54 Matrix size : 120x120
T00 ERR ... 2026-5-15 13:20:54 iter Search Space Norm
T00 ERR ... 2026-5-15 13:20:54 0 40 9.00e-02 0.00% converged
T00 ERR ... 2026-5-15 13:20:54 1 55 8.80e-03 0.00% converged
T00 ERR ... 2026-5-15 13:20:54 2 70 2.11e-04 60.00% converged
T00 ERR ... 2026-5-15 13:20:54 3 75 2.47e-05 100.00% converged
T00 ERR ... 2026-5-15 13:20:54 Davidson converged after 3 iterations.
T00 ERR ... 2026-5-15 13:20:54-----------------------------------
T00 ERR ... 2026-5-15 13:20:54- Davidson ran for 0.01277663secs.
T00 ERR ... 2026-5-15 13:20:54-----------------------------------
T00 ERR ... 2026-5-15 13:20:54 Solved BSE for triplets
T00 ERR ... ====== triplet energies (eV) ======
T00 ERR ... T = 1 Omega = +11.591506315720 eV lamdba = +106.97 nm <FT> = +22.7928 <K_d> = -11.2013
T00 ERR ...
T00 ERR ... T = 2 Omega = +11.768038349271 eV lamdba = +105.37 nm <FT> = +22.9497 <K_d> = -11.1816
T00 ERR ...
T00 ERR ... T = 3 Omega = +11.826029296950 eV lamdba = +104.85 nm <FT> = +22.4777 <K_d> = -10.6517
T00 ERR ...
T00 ERR ... T = 4 Omega = +11.875394367273 eV lamdba = +104.42 nm <FT> = +22.4537 <K_d> = -10.5783
T00 ERR ...
T00 ERR ... T = 5 Omega = +13.657503544580 eV lamdba = +90.79 nm <FT> = +22.2474 <K_d> = -8.5899
T00 ERR ...
T00 ERR ... T = 6 Omega = +13.751528145049 eV lamdba = +90.17 nm <FT> = +22.2960 <K_d> = -8.5444
T00 ERR ...
T00 ERR ... T = 7 Omega = +13.942274676288 eV lamdba = +88.94 nm <FT> = +22.3946 <K_d> = -8.4523
T00 ERR ...
T00 ERR ... T = 8 Omega = +14.129967773833 eV lamdba = +87.76 nm <FT> = +22.7319 <K_d> = -8.6019
T00 ERR ... HOMO-0 -> LUMO+1 : 72.1%
T00 ERR ...
T00 ERR ... T = 9 Omega = +14.226074496991 eV lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6157
T00 ERR ...
T00 ERR ... T = 10 Omega = +14.373920876933 eV lamdba = +86.27 nm <FT> = +22.8653 <K_d> = -8.4914
T00 ERR ... HOMO-2 -> LUMO+2 : 57.0%
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:54 Setup Full singlet hamiltonian
T00 ERR ... 2026-5-15 13:20:54 Davidson Solver using 2 threads.
T00 ERR ... 2026-5-15 13:20:54 Tolerance : 0.0001
T00 ERR ... 2026-5-15 13:20:54 DPR Correction
T00 ERR ... 2026-5-15 13:20:54 Matrix size : 120x120
T00 ERR ... 2026-5-15 13:20:54 iter Search Space Norm
T00 ERR ... 2026-5-15 13:20:54 0 40 1.14e-01 0.00% converged
T00 ERR ... 2026-5-15 13:20:54 1 55 4.91e-03 0.00% converged
T00 ERR ... 2026-5-15 13:20:54 2 70 1.09e-04 80.00% converged
T00 ERR ... 2026-5-15 13:20:54 3 77 2.94e-05 100.00% converged
T00 ERR ... 2026-5-15 13:20:54 Davidson converged after 3 iterations.
T00 ERR ... 2026-5-15 13:20:54-----------------------------------
T00 ERR ... 2026-5-15 13:20:54- Davidson ran for 0.01454166secs.
T00 ERR ... 2026-5-15 13:20:54-----------------------------------
T00 ERR ... 2026-5-15 13:20:54 Solved BSE for singlets
T00 ERR ... ====== singlet energies (eV) ======
T00 ERR ... S = 1 Omega = +13.839007928298 eV lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9783 <K_d> = -8.3602
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5296 dy = +0.4112 dz = -0.3392 |d|^2 = +0.5646 f = +0.1914
T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%
T00 ERR ...
T00 ERR ... S = 2 Omega = +13.900466990060 eV lamdba = +89.21 nm <FT> = +21.2941 <K_x> = +1.0297 <K_d> = -8.4233
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1928 dy = -0.6255 dz = -0.4736 |d|^2 = +0.6527 f = +0.2223
T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%
T00 ERR ...
T00 ERR ... S = 3 Omega = +13.965889042496 eV lamdba = +88.79 nm <FT> = +21.3569 <K_x> = +1.1850 <K_d> = -8.5760
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6223 dy = -0.3167 dz = +0.6422 |d|^2 = +0.8999 f = +0.3079
T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%
T00 ERR ...
T00 ERR ... S = 4 Omega = +14.551481255321 eV lamdba = +85.21 nm <FT> = +22.7171 <K_x> = +0.3379 <K_d> = -8.5036
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1697 dy = +0.0692 dz = -0.0428 |d|^2 = +0.0354 f = +0.0126
T00 ERR ... HOMO-0 -> LUMO+1 : 76.9%
T00 ERR ...
T00 ERR ... S = 5 Omega = +14.601201585730 eV lamdba = +84.92 nm <FT> = +22.7828 <K_x> = +0.3222 <K_d> = -8.5039
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0464 dy = -0.1282 dz = -0.2143 |d|^2 = +0.0645 f = +0.0231
T00 ERR ... HOMO-1 -> LUMO+1 : 60.4%
T00 ERR ...
T00 ERR ... S = 6 Omega = +14.637133191051 eV lamdba = +84.72 nm <FT> = +22.8477 <K_x> = +0.2779 <K_d> = -8.4884
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1203 dy = +0.0264 dz = -0.0831 |d|^2 = +0.0221 f = +0.0079
T00 ERR ... HOMO-0 -> LUMO+2 : 55.7%
T00 ERR ...
T00 ERR ... S = 7 Omega = +14.990539178449 eV lamdba = +82.72 nm <FT> = +22.8541 <K_x> = +0.7066 <K_d> = -8.5702
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0542 dy = -0.0871 dz = -0.0605 |d|^2 = +0.0142 f = +0.0052
T00 ERR ...
T00 ERR ... S = 8 Omega = +15.014413552127 eV lamdba = +82.59 nm <FT> = +22.9062 <K_x> = +0.6675 <K_d> = -8.5592
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0191 dy = +0.0442 dz = -0.0311 |d|^2 = +0.0033 f = +0.0012
T00 ERR ... HOMO-2 -> LUMO+3 : 70.3%
T00 ERR ...
T00 ERR ... S = 9 Omega = +15.999123975634 eV lamdba = +77.50 nm <FT> = +23.1686 <K_x> = +2.1895 <K_d> = -9.3589
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8960 dy = +0.8750 dz = -0.5852 |d|^2 = +1.9108 f = +0.7490
T00 ERR ... HOMO-2 -> LUMO+1 : 60.3%
T00 ERR ...
T00 ERR ... S = 10 Omega = +16.031758872895 eV lamdba = +77.35 nm <FT> = +23.2249 <K_x> = +2.2793 <K_d> = -9.4725
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4368 dy = -1.0791 dz = -0.8313 |d|^2 = +2.0461 f = +0.8037
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:54 BSE calculation took 0.030231956 seconds.
T00 ERR ... 2026-5-15 13:20:54 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2026-5-15 13:20:54 Evaluating polarregion 1
T00 ERR ... 2026-5-15 13:20:54 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-5-15 13:20:55 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-5-15 13:20:55 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-5-15 13:20:55 CG: #iterations: 3, estimated error: 3.81954990733e-05
T00 ERR ... Total static energy [hrt]= 0.0009102654542
T00 ERR ... Total polar energy [hrt]= 0.0008035001531
T00 ERR ... Total energy [hrt]= 0.001713765607
T00 ERR ... 2026-5-15 13:20:55 Evaluating staticregion 2
T00 ERR ... 2026-5-15 13:20:55 Writing checkpoint to checkpoint_iter_6.hdf5
T00 ERR ... Region:qmregion 0 is not converged deltaE=2.857792798e-05 RMS Dmat=0.001281410806 MaxDmat=0.007399169658
T00 ERR ... 2026-5-15 13:20:55 Region:polarregion 1 is converged deltaE=1.312956797e-05
T00 ERR ... 2026-5-15 13:20:55 --Total Energy all regions -39.72070653
T00 ERR ... 2026-5-15 13:20:55 --Inter Region SCF Iteration 7 of 50
T00 ERR ... 2026-5-15 13:20:55 Evaluating qmregion 0
T00 ERR ... 2026-5-15 13:20:55 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-5-15 13:20:55 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-5-15 13:20:55 Using 2 threads
T00 ERR ... 2026-5-15 13:20:55 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +30.3000 +1.2704 +5.5205
T00 ERR ... H +31.2392 +1.4802 +6.0301
T00 ERR ... H +30.4910 +0.6554 +4.6433
T00 ERR ... H +29.8500 +2.2100 +5.2100
T00 ERR ... H +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-5-15 13:20:55 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-5-15 13:20:55 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-5-15 13:20:55 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-5-15 13:20:55 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-5-15 13:20:55 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2026-5-15 13:20:55 Convergence Options:
T00 ERR ... Delta E [Ha]: 1e-07
T00 ERR ... DIIS max error: 1e-07
T00 ERR ... DIIS histlength: 20
T00 ERR ... ADIIS start: 0.8
T00 ERR ... DIIS start: 0.002
T00 ERR ... Deleting oldest element from DIIS hist
T00 ERR ... Levelshift[Ha]: 0
T00 ERR ... Levelshift end: 0.2
T00 ERR ... Mixing Parameter alpha: 0.7
T00 ERR ... 2026-5-15 13:20:55 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-5-15 13:20:55 Constructed independent particle hamiltonian
T00 ERR ... 2026-5-15 13:20:55 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-5-15 13:20:55 1350 External sites
T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0]
T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0089 +0.0010 -0.0060
T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0028 -0.0001
T00 ERR ... H +65.3194 +7.4736 +9.6186 +0.0822 +0.0038 -0.0009 -0.0023
T00 ERR ... H +63.1170 +9.8077 +10.6203 +0.0817 +0.0015 +0.0013 +0.0010
T00 ERR ... H +64.7422 +7.9557 +12.9068 +0.0819 +0.0043 +0.0033 -0.0007
T00 ERR ... C +63.9128 -0.3996 +22.8673 -0.3282 -0.0029 +0.0015 +0.0052
T00 ERR ... H +63.0449 -1.1731 +21.1692 +0.0824 -0.0001 -0.0006 +0.0015
T00 ERR ... H +62.7676 +1.1530 +23.5795 +0.0822 -0.0015 +0.0049 +0.0022
T00 ERR ... H +64.0430 -1.8922 +24.2830 +0.0817 +0.0010 -0.0003 -0.0009
T00 ERR ... H +65.8004 +0.2810 +22.4122 +0.0819 -0.0036 -0.0009 +0.0017
T00 ERR ... C +61.7182 -0.4374 -3.3115 -0.3282 -0.0001 -0.0018 +0.0010
T00 ERR ... H +60.6600 -1.0798 -4.9554 +0.0824 +0.0011 +0.0014 +0.0012
T00 ERR ... H +63.3309 +0.6815 -3.9252 +0.0822 -0.0014 -0.0019 -0.0005
T00 ERR ... H +62.3800 -2.0623 -2.2148 +0.0817 +0.0010 -0.0019 +0.0013
T00 ERR ... H +60.5092 +0.7345 -2.1392 +0.0819 -0.0027 -0.0035 -0.0019
T00 ERR ... C +62.0402 +12.7739 +4.5175 -0.3282 +0.0027 +0.0004 +0.0017
T00 ERR ... H +60.1049 +13.3052 +4.0622 +0.0824 +0.0002 -0.0013 -0.0010
T00 ERR ... H +62.0812 +11.8167 +6.3372 +0.0822 +0.0006 -0.0022 -0.0015
T00 ERR ... H +63.2115 +14.4753 +4.6109 +0.0817 +0.0028 +0.0022 +0.0014
T00 ERR ... H +62.7769 +11.5084 +3.0803 +0.0819 -0.0003 -0.0009 +0.0006
T00 ERR ... C +60.6789 +14.3239 +12.6808 -0.3282 -0.0019 +0.0028 +0.0015
T00 ERR ... H +61.0756 +13.9461 +10.6972 +0.0824 -0.0038 +0.0039 -0.0004
T00 ERR ... H +61.0224 +16.3108 +13.0851 +0.0822 -0.0001 +0.0006 +0.0033
T00 ERR ... H +58.7327 +13.8328 +13.0580 +0.0817 +0.0007 -0.0002 +0.0003
T00 ERR ... H +61.9074 +13.1525 +13.8517 +0.0819 -0.0006 -0.0006 +0.0035
T00 ERR ... C +68.7870 +4.1961 +17.9521 -0.3282 +0.0049 +0.0003 +0.0063
T00 ERR ... H +68.2015 +2.4962 +18.9532 +0.0824 +0.0001 -0.0005 -0.0013
T00 ERR ... H +67.2445 +4.8625 +16.7665 +0.0822 +0.0015 -0.0030 +0.0028
T00 ERR ... H +70.4303 +3.7606 +16.7997 +0.0817 -0.0007 +0.0010 +0.0004
T00 ERR ... H +69.2964 +5.6503 +19.3130 +0.0819 +0.0011 +0.0009 +0.0055
T00 ERR ... C +54.0832 +4.4983 +27.1938 -0.3282 -0.0007 -0.0025 -0.0012
T00 ERR ... H +53.5372 +6.4564 +27.5139 +0.0824 -0.0012 -0.0015 +0.0002
T00 ERR ... H +52.9768 +3.2670 +28.4141 +0.0822 -0.0007 -0.0015 +0.0003
T00 ERR ... H +53.7249 +4.0062 +25.2278 +0.0817 +0.0021 -0.0009 +0.0002
T00 ERR ... H +56.0682 +4.2330 +27.6278 +0.0819 -0.0032 +0.0014 -0.0015
T00 ERR ... C +63.8174 +6.3112 -1.0788 -0.3282 -0.0007 -0.0004 -0.0003
T00 ERR ... H +65.2393 +6.4796 +0.3993 +0.0824 -0.0003 -0.0010 +0.0014
T00 ERR ... H +62.4364 +4.8836 -0.5459 +0.0822 +0.0020 +0.0009 -0.0007
T00 ERR ... H +64.7422 +5.7637 -2.8384 +0.0817 -0.0005 +0.0027 +0.0002
T00 ERR ... H +62.8903 +8.1258 -1.3455 +0.0819 -0.0006 -0.0016 -0.0037
T00 ERR ... C +64.1752 +19.2751 +7.8615 -0.3282 +0.0049 -0.0000 +0.0006
T00 ERR ... H +62.9276 +19.0860 +6.2359 +0.0824 -0.0011 +0.0004 +0.0021
T00 ERR ... H +63.4396 +18.1623 +9.4267 +0.0822 +0.0013 -0.0002 -0.0003
T00 ERR ... H +66.0461 +18.6138 +7.3699 +0.0817 +0.0012 -0.0009 -0.0001
T00 ERR ... H +64.2509 +21.2405 +8.4282 +0.0819 +0.0017 +0.0008 -0.0004
T00 ERR ... C +61.3975 +17.7254 +18.4625 -0.3282 +0.0021 -0.0003 +0.0025
T00 ERR ... H +60.9990 +19.0346 +16.9256 +0.0824 -0.0004 +0.0012 +0.0002
T00 ERR ... H +61.0958 +18.6680 +20.2653 +0.0822 +0.0001 +0.0000 +0.0003
T00 ERR ... H +60.1502 +16.1005 +18.3303 +0.0817 +0.0028 +0.0005 -0.0006
T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014
T00 ERR ... ... (1300 sites not displayed)
T00 ERR ... 2026-5-15 13:20:55 Filled DFT external multipole potential matrix
T00 ERR ... 2026-5-15 13:20:55 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-5-15 13:20:55 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-5-15 13:20:55 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-5-15 13:20:55 Setup Initial Guess using: atom
T00 ERR ... 2026-5-15 13:20:55 Calculating atom density for C
T00 ERR ... 2026-5-15 13:20:56 Calculating atom density for H
T00 ERR ... 2026-5-15 13:20:56 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:56 Iteration 1 of 100
T00 ERR ... 2026-5-15 13:20:56 Total Energy -40.1609161396
T00 ERR ... 2026-5-15 13:20:56 DIIs error 0.212587821443
T00 ERR ... 2026-5-15 13:20:56 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:56 Iteration 2 of 100
T00 ERR ... 2026-5-15 13:20:56 Total Energy -40.1902957445
T00 ERR ... 2026-5-15 13:20:56 DIIs error 0.126245495438
T00 ERR ... 2026-5-15 13:20:56 Delta Etot -0.0293796048405
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:56 Iteration 3 of 100
T00 ERR ... 2026-5-15 13:20:56 Total Energy -40.2038367921
T00 ERR ... 2026-5-15 13:20:56 DIIs error 0.0787234317739
T00 ERR ... 2026-5-15 13:20:56 Delta Etot -0.0135410476385
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:56 Iteration 4 of 100
T00 ERR ... 2026-5-15 13:20:56 Total Energy -40.2291647753
T00 ERR ... 2026-5-15 13:20:56 DIIs error 0.0267011475894
T00 ERR ... 2026-5-15 13:20:56 Delta Etot -0.025327983169
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:56 Iteration 5 of 100
T00 ERR ... 2026-5-15 13:20:56 Total Energy -40.229079703
T00 ERR ... 2026-5-15 13:20:56 DIIs error 0.0279578212722
T00 ERR ... 2026-5-15 13:20:56 Delta Etot 8.50722500019e-05
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:56 Iteration 6 of 100
T00 ERR ... 2026-5-15 13:20:56 Total Energy -40.2309743013
T00 ERR ... 2026-5-15 13:20:56 DIIs error 0.000278307196863
T00 ERR ... 2026-5-15 13:20:56 Delta Etot -0.00189459823571
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:56 Iteration 7 of 100
T00 ERR ... 2026-5-15 13:20:56 Total Energy -40.2309745002
T00 ERR ... 2026-5-15 13:20:56 DIIs error 1.63958548618e-05
T00 ERR ... 2026-5-15 13:20:56 Delta Etot -1.98922315064e-07
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:56 Iteration 8 of 100
T00 ERR ... 2026-5-15 13:20:56 Total Energy -40.2309745003
T00 ERR ... 2026-5-15 13:20:56 DIIs error 8.59838777829e-06
T00 ERR ... 2026-5-15 13:20:56 Delta Etot -9.12052655622e-11
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:56 Iteration 9 of 100
T00 ERR ... 2026-5-15 13:20:56 Total Energy -40.2309745005
T00 ERR ... 2026-5-15 13:20:56 DIIs error 3.01869266501e-06
T00 ERR ... 2026-5-15 13:20:56 Delta Etot -2.30535590617e-10
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:56 Iteration 10 of 100
T00 ERR ... 2026-5-15 13:20:56 Total Energy -40.2309745006
T00 ERR ... 2026-5-15 13:20:56 DIIs error 7.44727862454e-07
T00 ERR ... 2026-5-15 13:20:56 Delta Etot -3.36086714015e-11
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:56 Iteration 11 of 100
T00 ERR ... 2026-5-15 13:20:56 Total Energy -40.2309745006
T00 ERR ... 2026-5-15 13:20:56 DIIs error 1.1960877306e-08
T00 ERR ... 2026-5-15 13:20:56 Delta Etot -2.08899564313e-12
T00 ERR ... 2026-5-15 13:20:56 Total Energy has converged to -2.08899564e-12[Ha] after 11 iterations. DIIS error is converged up to 1.19608773e-08
T00 ERR ... 2026-5-15 13:20:56 Final Single Point Energy -40.2309745006 Ha
T00 ERR ... 2026-5-15 13:20:56 Final Local Exc contribution -5.18429667915 Ha
T00 ERR ... 2026-5-15 13:20:56 Final Non Local Ex contribution -1.63926630575 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -10.1479502055
T00 ERR ... 1 2 -0.7122282900
T00 ERR ... 2 2 -0.4030246333
T00 ERR ... 3 2 -0.4013556864
T00 ERR ... 4 2 -0.3991116555
T00 ERR ... 5 0 +0.1607320570
T00 ERR ... 6 0 +0.2030216155
T00 ERR ... 7 0 +0.2081444533
T00 ERR ... 8 0 +0.2102870095
T00 ERR ... 9 0 +0.7241134823
T00 ERR ... 10 0 +0.7253272923
T00 ERR ... 11 0 +0.7278577438
T00 ERR ... 12 0 +1.0556252850
T00 ERR ... 13 0 +1.0854075233
T00 ERR ... 14 0 +1.0904099861
T00 ERR ... 15 0 +1.0921192059
T00 ERR ... 16 0 +1.7121061396
T00 ERR ... 2026-5-15 13:20:56 Electric Dipole is[e*bohr]:
dx=0.0191814749736
dy=0.0353333911246
dz=-0.0142641434416
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-5-15 13:20:56 DFT calculation took 1.614374477 seconds.
T00 ERR ... 2026-5-15 13:20:56 RPA level range [0:16]
T00 ERR ... 2026-5-15 13:20:56 GW level range [0:16]
T00 ERR ... 2026-5-15 13:20:56 BSE level range occ[0:4] virt[5:16]
T00 ERR ... BSE type: full
T00 ERR ... 2026-5-15 13:20:56 BSE Hamiltonian has size 120x120
T00 ERR ... BSE without Hqp offdiagonal elements
T00 ERR ... Running GW as: G0W0
T00 ERR ... qp_sc_limit [Hartree]: 1e-05
T00 ERR ... Tasks:
T00 ERR ... GW
T00 ERR ... singlets
T00 ERR ... triplets
T00 ERR ... Sigma integration: ppm
T00 ERR ... eta: 0.001
T00 ERR ... QP solver: grid
T00 ERR ... QP full window half-width: 0.75
T00 ERR ... QP dense spacing: 0.002
T00 ERR ... QP adaptive shell width: 0.025
T00 ERR ... QP adaptive shell count: 0
T00 ERR ... QP root finder: bisection
T00 ERR ... 2026-5-15 13:20:56 Using 2 threads
T00 ERR ... 2026-5-15 13:20:56 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-5-15 13:20:56 Molecule Coordinates [A]
T00 ERR ... 0 C 30.3000 1.2704 5.5205
T00 ERR ... 1 H 31.2392 1.4802 6.0301
T00 ERR ... 2 H 30.4910 0.6554 4.6433
T00 ERR ... 3 H 29.8500 2.2100 5.2100
T00 ERR ... 4 H 29.6200 0.7500 6.2000
T00 ERR ... 2026-5-15 13:20:56 DFT data was created by xtp
T00 ERR ... 2026-5-15 13:20:56 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-5-15 13:20:56 Filled DFT Basis of size 17
T00 ERR ... 2026-5-15 13:20:56 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-5-15 13:20:56 Filled Auxbasis of size 104
T00 ERR ... 2026-5-15 13:20:56 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-5-15 13:20:56 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-5-15 13:20:56 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-5-15 13:20:56 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-5-15 13:20:56 Calculated exchange-correlation expectation values
T00 ERR ... 2026-5-15 13:20:56 Calculated Hartree exchange contribution
T00 ERR ... 2026-5-15 13:20:56 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ... DeltaHLGap = +0.215513 Hartree
T00 ERR ... Level = 0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
T00 ERR ... Level = 1 DFT = -0.7122 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8241
T00 ERR ... Level = 2 DFT = -0.4030 VXC = -0.3959 S-X = -0.5286 S-C = +0.0324 GWA = -0.5033
T00 ERR ... Level = 3 DFT = -0.4014 VXC = -0.3967 S-X = -0.5298 S-C = +0.0328 GWA = -0.5016
T00 ERR ... HOMO = 4 DFT = -0.3991 VXC = -0.3970 S-X = -0.5300 S-C = +0.0329 GWA = -0.4993
T00 ERR ... LUMO = 5 DFT = +0.1607 VXC = -0.2418 S-X = -0.1018 S-C = -0.0246 GWA = +0.2761
T00 ERR ... Level = 6 DFT = +0.2030 VXC = -0.2616 S-X = -0.1101 S-C = -0.0238 GWA = +0.3308
T00 ERR ... Level = 7 DFT = +0.2081 VXC = -0.2612 S-X = -0.1097 S-C = -0.0239 GWA = +0.3358
T00 ERR ... Level = 8 DFT = +0.2103 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3379
T00 ERR ... Level = 9 DFT = +0.7241 VXC = -0.3183 S-X = -0.1082 S-C = -0.0636 GWA = +0.8706
T00 ERR ... Level = 10 DFT = +0.7253 VXC = -0.3182 S-X = -0.1080 S-C = -0.0638 GWA = +0.8718
T00 ERR ... Level = 11 DFT = +0.7279 VXC = -0.3177 S-X = -0.1073 S-C = -0.0643 GWA = +0.8740
T00 ERR ... Level = 12 DFT = +1.0556 VXC = -0.4047 S-X = -0.1334 S-C = -0.0323 GWA = +1.2946
T00 ERR ... Level = 13 DFT = +1.0854 VXC = -0.3963 S-X = -0.1274 S-C = -0.1740 GWA = +1.1803
T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857
T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873
T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
T00 ERR ... 2026-5-15 13:20:56 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-5-15 13:20:56 Full quasiparticle Hamiltonian
T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ... Level = 0 PQP = -10.550596 DQP = -10.550781
T00 ERR ... Level = 1 PQP = -0.824115 DQP = -0.824559
T00 ERR ... Level = 2 PQP = -0.503315 DQP = -0.503591
T00 ERR ... Level = 3 PQP = -0.501555 DQP = -0.501762
T00 ERR ... HOMO = 4 PQP = -0.499253 DQP = -0.499445
T00 ERR ... LUMO = 5 PQP = +0.276103 DQP = +0.267907
T00 ERR ... Level = 6 PQP = +0.330792 DQP = +0.328906
T00 ERR ... Level = 7 PQP = +0.335759 DQP = +0.334327
T00 ERR ... Level = 8 PQP = +0.337927 DQP = +0.336520
T00 ERR ... Level = 9 PQP = +0.870621 DQP = +0.868938
T00 ERR ... Level = 10 PQP = +0.871773 DQP = +0.869909
T00 ERR ... Level = 11 PQP = +0.873964 DQP = +0.871692
T00 ERR ... Level = 12 PQP = +1.294584 DQP = +1.183185
T00 ERR ... Level = 13 PQP = +1.180312 DQP = +1.189598
T00 ERR ... Level = 14 PQP = +1.185702 DQP = +1.191520
T00 ERR ... Level = 15 PQP = +1.187299 DQP = +1.289808
T00 ERR ... Level = 16 PQP = +1.933791 DQP = +1.947622
T00 ERR ... 2026-5-15 13:20:56 Diagonalized QP Hamiltonian
T00 ERR ... 2026-5-15 13:20:56 GW calculation took 0.094560398 seconds.
T00 ERR ... 2026-5-15 13:20:56 Setup Full triplet hamiltonian
T00 ERR ... 2026-5-15 13:20:56 Davidson Solver using 2 threads.
T00 ERR ... 2026-5-15 13:20:56 Tolerance : 0.0001
T00 ERR ... 2026-5-15 13:20:56 DPR Correction
T00 ERR ... 2026-5-15 13:20:56 Matrix size : 120x120
T00 ERR ... 2026-5-15 13:20:56 iter Search Space Norm
T00 ERR ... 2026-5-15 13:20:56 0 40 9.00e-02 0.00% converged
T00 ERR ... 2026-5-15 13:20:56 1 55 8.79e-03 0.00% converged
T00 ERR ... 2026-5-15 13:20:57 2 70 2.10e-04 60.00% converged
T00 ERR ... 2026-5-15 13:20:57 3 75 2.48e-05 100.00% converged
T00 ERR ... 2026-5-15 13:20:57 Davidson converged after 3 iterations.
T00 ERR ... 2026-5-15 13:20:57-----------------------------------
T00 ERR ... 2026-5-15 13:20:57- Davidson ran for 0.012807637secs.
T00 ERR ... 2026-5-15 13:20:57-----------------------------------
T00 ERR ... 2026-5-15 13:20:57 Solved BSE for triplets
T00 ERR ... ====== triplet energies (eV) ======
T00 ERR ... T = 1 Omega = +11.590859208428 eV lamdba = +106.98 nm <FT> = +22.7910 <K_d> = -11.2001
T00 ERR ...
T00 ERR ... T = 2 Omega = +11.768251627371 eV lamdba = +105.37 nm <FT> = +22.9502 <K_d> = -11.1820
T00 ERR ...
T00 ERR ... T = 3 Omega = +11.826630508415 eV lamdba = +104.85 nm <FT> = +22.4810 <K_d> = -10.6544
T00 ERR ...
T00 ERR ... T = 4 Omega = +11.875277138669 eV lamdba = +104.42 nm <FT> = +22.4516 <K_d> = -10.5764
T00 ERR ...
T00 ERR ... T = 5 Omega = +13.657000223223 eV lamdba = +90.80 nm <FT> = +22.2472 <K_d> = -8.5902
T00 ERR ...
T00 ERR ... T = 6 Omega = +13.750807154148 eV lamdba = +90.18 nm <FT> = +22.2956 <K_d> = -8.5448
T00 ERR ...
T00 ERR ... T = 7 Omega = +13.942864120516 eV lamdba = +88.93 nm <FT> = +22.3950 <K_d> = -8.4521
T00 ERR ...
T00 ERR ... T = 8 Omega = +14.129769249444 eV lamdba = +87.76 nm <FT> = +22.7315 <K_d> = -8.6018
T00 ERR ... HOMO-0 -> LUMO+1 : 72.0%
T00 ERR ...
T00 ERR ... T = 9 Omega = +14.226250840525 eV lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6155
T00 ERR ...
T00 ERR ... T = 10 Omega = +14.374369859350 eV lamdba = +86.26 nm <FT> = +22.8657 <K_d> = -8.4913
T00 ERR ... HOMO-2 -> LUMO+2 : 56.5%
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:57 Setup Full singlet hamiltonian
T00 ERR ... 2026-5-15 13:20:57 Davidson Solver using 2 threads.
T00 ERR ... 2026-5-15 13:20:57 Tolerance : 0.0001
T00 ERR ... 2026-5-15 13:20:57 DPR Correction
T00 ERR ... 2026-5-15 13:20:57 Matrix size : 120x120
T00 ERR ... 2026-5-15 13:20:57 iter Search Space Norm
T00 ERR ... 2026-5-15 13:20:57 0 40 1.14e-01 0.00% converged
T00 ERR ... 2026-5-15 13:20:57 1 55 4.91e-03 0.00% converged
T00 ERR ... 2026-5-15 13:20:57 2 70 1.09e-04 80.00% converged
T00 ERR ... 2026-5-15 13:20:57 3 77 2.95e-05 100.00% converged
T00 ERR ... 2026-5-15 13:20:57 Davidson converged after 3 iterations.
T00 ERR ... 2026-5-15 13:20:57-----------------------------------
T00 ERR ... 2026-5-15 13:20:57- Davidson ran for 0.014055449secs.
T00 ERR ... 2026-5-15 13:20:57-----------------------------------
T00 ERR ... 2026-5-15 13:20:57 Solved BSE for singlets
T00 ERR ... ====== singlet energies (eV) ======
T00 ERR ... S = 1 Omega = +13.838743238176 eV lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9779 <K_d> = -8.3600
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5300 dy = +0.4099 dz = -0.3394 |d|^2 = +0.5641 f = +0.1912
T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%
T00 ERR ...
T00 ERR ... S = 2 Omega = +13.900156016793 eV lamdba = +89.21 nm <FT> = +21.2940 <K_x> = +1.0291 <K_d> = -8.4229
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1910 dy = +0.6256 dz = +0.4733 |d|^2 = +0.6519 f = +0.2220
T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%
T00 ERR ...
T00 ERR ... S = 3 Omega = +13.966093934866 eV lamdba = +88.79 nm <FT> = +21.3571 <K_x> = +1.1856 <K_d> = -8.5766
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3181 dz = -0.6421 |d|^2 = +0.9008 f = +0.3082
T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%
T00 ERR ...
T00 ERR ... S = 4 Omega = +14.551284290014 eV lamdba = +85.22 nm <FT> = +22.7166 <K_x> = +0.3384 <K_d> = -8.5037
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1701 dy = +0.0698 dz = -0.0436 |d|^2 = +0.0357 f = +0.0127
T00 ERR ... HOMO-0 -> LUMO+1 : 76.9%
T00 ERR ...
T00 ERR ... S = 5 Omega = +14.601177572072 eV lamdba = +84.92 nm <FT> = +22.7824 <K_x> = +0.3228 <K_d> = -8.5041
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0462 dy = -0.1290 dz = -0.2153 |d|^2 = +0.0651 f = +0.0233
T00 ERR ... HOMO-1 -> LUMO+1 : 60.5%
T00 ERR ...
T00 ERR ... S = 6 Omega = +14.637349671075 eV lamdba = +84.71 nm <FT> = +22.8479 <K_x> = +0.2778 <K_d> = -8.4884
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1205 dy = +0.0273 dz = -0.0825 |d|^2 = +0.0221 f = +0.0079
T00 ERR ... HOMO-0 -> LUMO+2 : 55.7%
T00 ERR ...
T00 ERR ... S = 7 Omega = +14.990682551322 eV lamdba = +82.72 nm <FT> = +22.8543 <K_x> = +0.7066 <K_d> = -8.5702
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0541 dy = +0.0876 dz = +0.0599 |d|^2 = +0.0142 f = +0.0052
T00 ERR ...
T00 ERR ... S = 8 Omega = +15.014636757374 eV lamdba = +82.59 nm <FT> = +22.9065 <K_x> = +0.6672 <K_d> = -8.5591
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0184 dy = -0.0440 dz = +0.0307 |d|^2 = +0.0032 f = +0.0012
T00 ERR ... HOMO-2 -> LUMO+3 : 70.4%
T00 ERR ...
T00 ERR ... S = 9 Omega = +15.999066061708 eV lamdba = +77.50 nm <FT> = +23.1684 <K_x> = +2.1890 <K_d> = -9.3583
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8949 dy = -0.8748 dz = +0.5864 |d|^2 = +1.9100 f = +0.7487
T00 ERR ... HOMO-2 -> LUMO+1 : 60.4%
T00 ERR ...
T00 ERR ... S = 10 Omega = +16.031800897167 eV lamdba = +77.35 nm <FT> = +23.2250 <K_x> = +2.2796 <K_d> = -9.4728
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4396 dy = -1.0807 dz = -0.8279 |d|^2 = +2.0464 f = +0.8038
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:57 BSE calculation took 0.029548133 seconds.
T00 ERR ... 2026-5-15 13:20:57 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2026-5-15 13:20:57 Evaluating polarregion 1
T00 ERR ... 2026-5-15 13:20:57 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-5-15 13:20:57 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-5-15 13:20:57 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-5-15 13:20:57 CG: #iterations: 3, estimated error: 1.91156974436e-05
T00 ERR ... Total static energy [hrt]= 0.0009102654542
T00 ERR ... Total polar energy [hrt]= 0.0008096844619
T00 ERR ... Total energy [hrt]= 0.001719949916
T00 ERR ... 2026-5-15 13:20:57 Evaluating staticregion 2
T00 ERR ... 2026-5-15 13:20:57 Writing checkpoint to checkpoint_iter_7.hdf5
T00 ERR ... Region:qmregion 0 is not converged deltaE=1.022911291e-05 RMS Dmat=0.0006056757996 MaxDmat=0.003494000821
T00 ERR ... 2026-5-15 13:20:57 Region:polarregion 1 is converged deltaE=6.184308821e-06
T00 ERR ... 2026-5-15 13:20:57 --Total Energy all regions -39.72069011
T00 ERR ... 2026-5-15 13:20:57 --Inter Region SCF Iteration 8 of 50
T00 ERR ... 2026-5-15 13:20:57 Evaluating qmregion 0
T00 ERR ... 2026-5-15 13:20:57 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-5-15 13:20:57 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-5-15 13:20:57 Using 2 threads
T00 ERR ... 2026-5-15 13:20:57 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +30.3000 +1.2704 +5.5205
T00 ERR ... H +31.2392 +1.4802 +6.0301
T00 ERR ... H +30.4910 +0.6554 +4.6433
T00 ERR ... H +29.8500 +2.2100 +5.2100
T00 ERR ... H +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-5-15 13:20:57 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-5-15 13:20:57 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-5-15 13:20:57 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-5-15 13:20:57 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-5-15 13:20:57 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2026-5-15 13:20:57 Convergence Options:
T00 ERR ... Delta E [Ha]: 1e-07
T00 ERR ... DIIS max error: 1e-07
T00 ERR ... DIIS histlength: 20
T00 ERR ... ADIIS start: 0.8
T00 ERR ... DIIS start: 0.002
T00 ERR ... Deleting oldest element from DIIS hist
T00 ERR ... Levelshift[Ha]: 0
T00 ERR ... Levelshift end: 0.2
T00 ERR ... Mixing Parameter alpha: 0.7
T00 ERR ... 2026-5-15 13:20:57 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-5-15 13:20:57 Constructed independent particle hamiltonian
T00 ERR ... 2026-5-15 13:20:57 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-5-15 13:20:57 1350 External sites
T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0]
T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0089 +0.0011 -0.0060
T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0028 -0.0001
T00 ERR ... H +65.3194 +7.4736 +9.6186 +0.0822 +0.0038 -0.0009 -0.0023
T00 ERR ... H +63.1170 +9.8077 +10.6203 +0.0817 +0.0015 +0.0014 +0.0010
T00 ERR ... H +64.7422 +7.9557 +12.9068 +0.0819 +0.0043 +0.0033 -0.0007
T00 ERR ... C +63.9128 -0.3996 +22.8673 -0.3282 -0.0029 +0.0014 +0.0052
T00 ERR ... H +63.0449 -1.1731 +21.1692 +0.0824 -0.0001 -0.0006 +0.0015
T00 ERR ... H +62.7676 +1.1530 +23.5795 +0.0822 -0.0015 +0.0049 +0.0022
T00 ERR ... H +64.0430 -1.8922 +24.2830 +0.0817 +0.0010 -0.0003 -0.0009
T00 ERR ... H +65.8004 +0.2810 +22.4122 +0.0819 -0.0036 -0.0009 +0.0017
T00 ERR ... C +61.7182 -0.4374 -3.3115 -0.3282 -0.0002 -0.0018 +0.0010
T00 ERR ... H +60.6600 -1.0798 -4.9554 +0.0824 +0.0011 +0.0014 +0.0012
T00 ERR ... H +63.3309 +0.6815 -3.9252 +0.0822 -0.0014 -0.0019 -0.0005
T00 ERR ... H +62.3800 -2.0623 -2.2148 +0.0817 +0.0010 -0.0019 +0.0013
T00 ERR ... H +60.5092 +0.7345 -2.1392 +0.0819 -0.0027 -0.0035 -0.0019
T00 ERR ... C +62.0402 +12.7739 +4.5175 -0.3282 +0.0027 +0.0004 +0.0017
T00 ERR ... H +60.1049 +13.3052 +4.0622 +0.0824 +0.0002 -0.0013 -0.0010
T00 ERR ... H +62.0812 +11.8167 +6.3372 +0.0822 +0.0006 -0.0022 -0.0015
T00 ERR ... H +63.2115 +14.4753 +4.6109 +0.0817 +0.0028 +0.0023 +0.0014
T00 ERR ... H +62.7769 +11.5084 +3.0803 +0.0819 -0.0003 -0.0009 +0.0006
T00 ERR ... C +60.6789 +14.3239 +12.6808 -0.3282 -0.0019 +0.0028 +0.0015
T00 ERR ... H +61.0756 +13.9461 +10.6972 +0.0824 -0.0038 +0.0040 -0.0004
T00 ERR ... H +61.0224 +16.3108 +13.0851 +0.0822 -0.0001 +0.0006 +0.0033
T00 ERR ... H +58.7327 +13.8328 +13.0580 +0.0817 +0.0007 -0.0002 +0.0003
T00 ERR ... H +61.9074 +13.1525 +13.8517 +0.0819 -0.0006 -0.0006 +0.0035
T00 ERR ... C +68.7870 +4.1961 +17.9521 -0.3282 +0.0049 +0.0003 +0.0063
T00 ERR ... H +68.2015 +2.4962 +18.9532 +0.0824 +0.0001 -0.0005 -0.0013
T00 ERR ... H +67.2445 +4.8625 +16.7665 +0.0822 +0.0015 -0.0030 +0.0028
T00 ERR ... H +70.4303 +3.7606 +16.7997 +0.0817 -0.0007 +0.0010 +0.0004
T00 ERR ... H +69.2964 +5.6503 +19.3130 +0.0819 +0.0011 +0.0009 +0.0055
T00 ERR ... C +54.0832 +4.4983 +27.1938 -0.3282 -0.0007 -0.0025 -0.0012
T00 ERR ... H +53.5372 +6.4564 +27.5139 +0.0824 -0.0012 -0.0015 +0.0002
T00 ERR ... H +52.9768 +3.2670 +28.4141 +0.0822 -0.0007 -0.0015 +0.0003
T00 ERR ... H +53.7249 +4.0062 +25.2278 +0.0817 +0.0021 -0.0009 +0.0002
T00 ERR ... H +56.0682 +4.2330 +27.6278 +0.0819 -0.0032 +0.0014 -0.0015
T00 ERR ... C +63.8174 +6.3112 -1.0788 -0.3282 -0.0007 -0.0003 -0.0004
T00 ERR ... H +65.2393 +6.4796 +0.3993 +0.0824 -0.0003 -0.0010 +0.0014
T00 ERR ... H +62.4364 +4.8836 -0.5459 +0.0822 +0.0020 +0.0009 -0.0008
T00 ERR ... H +64.7422 +5.7637 -2.8384 +0.0817 -0.0005 +0.0027 +0.0002
T00 ERR ... H +62.8903 +8.1258 -1.3455 +0.0819 -0.0006 -0.0016 -0.0037
T00 ERR ... C +64.1752 +19.2751 +7.8615 -0.3282 +0.0049 -0.0000 +0.0006
T00 ERR ... H +62.9276 +19.0860 +6.2359 +0.0824 -0.0011 +0.0004 +0.0021
T00 ERR ... H +63.4396 +18.1623 +9.4267 +0.0822 +0.0013 -0.0002 -0.0003
T00 ERR ... H +66.0461 +18.6138 +7.3699 +0.0817 +0.0012 -0.0009 -0.0001
T00 ERR ... H +64.2509 +21.2405 +8.4282 +0.0819 +0.0017 +0.0008 -0.0004
T00 ERR ... C +61.3975 +17.7254 +18.4625 -0.3282 +0.0021 -0.0003 +0.0025
T00 ERR ... H +60.9990 +19.0346 +16.9256 +0.0824 -0.0004 +0.0012 +0.0002
T00 ERR ... H +61.0958 +18.6680 +20.2653 +0.0822 +0.0001 +0.0000 +0.0003
T00 ERR ... H +60.1502 +16.1005 +18.3303 +0.0817 +0.0028 +0.0005 -0.0006
T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014
T00 ERR ... ... (1300 sites not displayed)
T00 ERR ... 2026-5-15 13:20:57 Filled DFT external multipole potential matrix
T00 ERR ... 2026-5-15 13:20:57 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-5-15 13:20:57 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-5-15 13:20:57 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-5-15 13:20:57 Setup Initial Guess using: atom
T00 ERR ... 2026-5-15 13:20:57 Calculating atom density for C
T00 ERR ... 2026-5-15 13:20:58 Calculating atom density for H
T00 ERR ... 2026-5-15 13:20:58 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:58 Iteration 1 of 100
T00 ERR ... 2026-5-15 13:20:58 Total Energy -40.1609056501
T00 ERR ... 2026-5-15 13:20:58 DIIs error 0.212587814927
T00 ERR ... 2026-5-15 13:20:58 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:58 Iteration 2 of 100
T00 ERR ... 2026-5-15 13:20:58 Total Energy -40.1902852532
T00 ERR ... 2026-5-15 13:20:58 DIIs error 0.126245496033
T00 ERR ... 2026-5-15 13:20:58 Delta Etot -0.0293796030753
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:58 Iteration 3 of 100
T00 ERR ... 2026-5-15 13:20:58 Total Energy -40.203826301
T00 ERR ... 2026-5-15 13:20:58 DIIs error 0.0787234330891
T00 ERR ... 2026-5-15 13:20:58 Delta Etot -0.013541047851
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:58 Iteration 4 of 100
T00 ERR ... 2026-5-15 13:20:58 Total Energy -40.229154284
T00 ERR ... 2026-5-15 13:20:58 DIIs error 0.0267009746737
T00 ERR ... 2026-5-15 13:20:58 Delta Etot -0.025327982909
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:58 Iteration 5 of 100
T00 ERR ... 2026-5-15 13:20:58 Total Energy -40.2290692123
T00 ERR ... 2026-5-15 13:20:58 DIIs error 0.027957648737
T00 ERR ... 2026-5-15 13:20:58 Delta Etot 8.50716674776e-05
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:58 Iteration 6 of 100
T00 ERR ... 2026-5-15 13:20:58 Total Energy -40.2309638101
T00 ERR ... 2026-5-15 13:20:58 DIIs error 0.000278304287448
T00 ERR ... 2026-5-15 13:20:58 Delta Etot -0.00189459780462
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:58 Iteration 7 of 100
T00 ERR ... 2026-5-15 13:20:58 Total Energy -40.230964009
T00 ERR ... 2026-5-15 13:20:58 DIIs error 1.63935621054e-05
T00 ERR ... 2026-5-15 13:20:58 Delta Etot -1.98919799743e-07
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:58 Iteration 8 of 100
T00 ERR ... 2026-5-15 13:20:58 Total Energy -40.2309640091
T00 ERR ... 2026-5-15 13:20:58 DIIs error 8.59861693068e-06
T00 ERR ... 2026-5-15 13:20:58 Delta Etot -9.12265818442e-11
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:58 Iteration 9 of 100
T00 ERR ... 2026-5-15 13:20:58 Total Energy -40.2309640093
T00 ERR ... 2026-5-15 13:20:58 DIIs error 3.02408425075e-06
T00 ERR ... 2026-5-15 13:20:58 Delta Etot -2.30301111515e-10
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:58 Iteration 10 of 100
T00 ERR ... 2026-5-15 13:20:58 Total Energy -40.2309640094
T00 ERR ... 2026-5-15 13:20:58 DIIs error 7.44885755272e-07
T00 ERR ... 2026-5-15 13:20:58 Delta Etot -3.38715722137e-11
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:58 Iteration 11 of 100
T00 ERR ... 2026-5-15 13:20:59 Total Energy -40.2309640094
T00 ERR ... 2026-5-15 13:20:59 DIIs error 1.1961248594e-08
T00 ERR ... 2026-5-15 13:20:59 Delta Etot -1.95399252334e-12
T00 ERR ... 2026-5-15 13:20:59 Total Energy has converged to -1.95399252e-12[Ha] after 11 iterations. DIIS error is converged up to 1.19612486e-08
T00 ERR ... 2026-5-15 13:20:59 Final Single Point Energy -40.2309640094 Ha
T00 ERR ... 2026-5-15 13:20:59 Final Local Exc contribution -5.18429665197 Ha
T00 ERR ... 2026-5-15 13:20:59 Final Non Local Ex contribution -1.63926629643 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -10.1479491468
T00 ERR ... 1 2 -0.7122272776
T00 ERR ... 2 2 -0.4030267876
T00 ERR ... 3 2 -0.4013523888
T00 ERR ... 4 2 -0.3991096711
T00 ERR ... 5 0 +0.1607313938
T00 ERR ... 6 0 +0.2030162110
T00 ERR ... 7 0 +0.2081535968
T00 ERR ... 8 0 +0.2102888097
T00 ERR ... 9 0 +0.7241146863
T00 ERR ... 10 0 +0.7253273898
T00 ERR ... 11 0 +0.7278594438
T00 ERR ... 12 0 +1.0556247925
T00 ERR ... 13 0 +1.0854033355
T00 ERR ... 14 0 +1.0904189533
T00 ERR ... 15 0 +1.0921195310
T00 ERR ... 16 0 +1.7121072950
T00 ERR ... 2026-5-15 13:20:59 Electric Dipole is[e*bohr]:
dx=0.0193035378752
dy=0.0353490650692
dz=-0.0142859662974
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-5-15 13:20:59 DFT calculation took 1.61751797 seconds.
T00 ERR ... 2026-5-15 13:20:59 RPA level range [0:16]
T00 ERR ... 2026-5-15 13:20:59 GW level range [0:16]
T00 ERR ... 2026-5-15 13:20:59 BSE level range occ[0:4] virt[5:16]
T00 ERR ... BSE type: full
T00 ERR ... 2026-5-15 13:20:59 BSE Hamiltonian has size 120x120
T00 ERR ... BSE without Hqp offdiagonal elements
T00 ERR ... Running GW as: G0W0
T00 ERR ... qp_sc_limit [Hartree]: 1e-05
T00 ERR ... Tasks:
T00 ERR ... GW
T00 ERR ... singlets
T00 ERR ... triplets
T00 ERR ... Sigma integration: ppm
T00 ERR ... eta: 0.001
T00 ERR ... QP solver: grid
T00 ERR ... QP full window half-width: 0.75
T00 ERR ... QP dense spacing: 0.002
T00 ERR ... QP adaptive shell width: 0.025
T00 ERR ... QP adaptive shell count: 0
T00 ERR ... QP root finder: bisection
T00 ERR ... 2026-5-15 13:20:59 Using 2 threads
T00 ERR ... 2026-5-15 13:20:59 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-5-15 13:20:59 Molecule Coordinates [A]
T00 ERR ... 0 C 30.3000 1.2704 5.5205
T00 ERR ... 1 H 31.2392 1.4802 6.0301
T00 ERR ... 2 H 30.4910 0.6554 4.6433
T00 ERR ... 3 H 29.8500 2.2100 5.2100
T00 ERR ... 4 H 29.6200 0.7500 6.2000
T00 ERR ... 2026-5-15 13:20:59 DFT data was created by xtp
T00 ERR ... 2026-5-15 13:20:59 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-5-15 13:20:59 Filled DFT Basis of size 17
T00 ERR ... 2026-5-15 13:20:59 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-5-15 13:20:59 Filled Auxbasis of size 104
T00 ERR ... 2026-5-15 13:20:59 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-5-15 13:20:59 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-5-15 13:20:59 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-5-15 13:20:59 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-5-15 13:20:59 Calculated exchange-correlation expectation values
T00 ERR ... 2026-5-15 13:20:59 Calculated Hartree exchange contribution
T00 ERR ... 2026-5-15 13:20:59 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ... DeltaHLGap = +0.215514 Hartree
T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
T00 ERR ... Level = 1 DFT = -0.7122 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8241
T00 ERR ... Level = 2 DFT = -0.4030 VXC = -0.3959 S-X = -0.5286 S-C = +0.0324 GWA = -0.5033
T00 ERR ... Level = 3 DFT = -0.4014 VXC = -0.3967 S-X = -0.5298 S-C = +0.0328 GWA = -0.5016
T00 ERR ... HOMO = 4 DFT = -0.3991 VXC = -0.3970 S-X = -0.5300 S-C = +0.0329 GWA = -0.4993
T00 ERR ... LUMO = 5 DFT = +0.1607 VXC = -0.2418 S-X = -0.1018 S-C = -0.0246 GWA = +0.2761
T00 ERR ... Level = 6 DFT = +0.2030 VXC = -0.2616 S-X = -0.1101 S-C = -0.0238 GWA = +0.3308
T00 ERR ... Level = 7 DFT = +0.2082 VXC = -0.2612 S-X = -0.1097 S-C = -0.0239 GWA = +0.3358
T00 ERR ... Level = 8 DFT = +0.2103 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3379
T00 ERR ... Level = 9 DFT = +0.7241 VXC = -0.3183 S-X = -0.1082 S-C = -0.0636 GWA = +0.8706
T00 ERR ... Level = 10 DFT = +0.7253 VXC = -0.3182 S-X = -0.1080 S-C = -0.0638 GWA = +0.8718
T00 ERR ... Level = 11 DFT = +0.7279 VXC = -0.3177 S-X = -0.1073 S-C = -0.0643 GWA = +0.8740
T00 ERR ... Level = 12 DFT = +1.0556 VXC = -0.4047 S-X = -0.1334 S-C = -0.0323 GWA = +1.2946
T00 ERR ... Level = 13 DFT = +1.0854 VXC = -0.3963 S-X = -0.1274 S-C = -0.1740 GWA = +1.1803
T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857
T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873
T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
T00 ERR ... 2026-5-15 13:20:59 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-5-15 13:20:59 Full quasiparticle Hamiltonian
T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ... Level = 0 PQP = -10.550594 DQP = -10.550780
T00 ERR ... Level = 1 PQP = -0.824114 DQP = -0.824558
T00 ERR ... Level = 2 PQP = -0.503317 DQP = -0.503594
T00 ERR ... Level = 3 PQP = -0.501552 DQP = -0.501758
T00 ERR ... HOMO = 4 PQP = -0.499251 DQP = -0.499442
T00 ERR ... LUMO = 5 PQP = +0.276103 DQP = +0.267905
T00 ERR ... Level = 6 PQP = +0.330786 DQP = +0.328900
T00 ERR ... Level = 7 PQP = +0.335768 DQP = +0.334337
T00 ERR ... Level = 8 PQP = +0.337930 DQP = +0.336523
T00 ERR ... Level = 9 PQP = +0.870622 DQP = +0.868940
T00 ERR ... Level = 10 PQP = +0.871774 DQP = +0.869911
T00 ERR ... Level = 11 PQP = +0.873965 DQP = +0.871691
T00 ERR ... Level = 12 PQP = +1.294578 DQP = +1.183185
T00 ERR ... Level = 13 PQP = +1.180314 DQP = +1.189608
T00 ERR ... Level = 14 PQP = +1.185714 DQP = +1.191519
T00 ERR ... Level = 15 PQP = +1.187301 DQP = +1.289806
T00 ERR ... Level = 16 PQP = +1.933794 DQP = +1.947625
T00 ERR ... 2026-5-15 13:20:59 Diagonalized QP Hamiltonian
T00 ERR ... 2026-5-15 13:20:59 GW calculation took 0.094998953 seconds.
T00 ERR ... 2026-5-15 13:20:59 Setup Full triplet hamiltonian
T00 ERR ... 2026-5-15 13:20:59 Davidson Solver using 2 threads.
T00 ERR ... 2026-5-15 13:20:59 Tolerance : 0.0001
T00 ERR ... 2026-5-15 13:20:59 DPR Correction
T00 ERR ... 2026-5-15 13:20:59 Matrix size : 120x120
T00 ERR ... 2026-5-15 13:20:59 iter Search Space Norm
T00 ERR ... 2026-5-15 13:20:59 0 40 9.00e-02 0.00% converged
T00 ERR ... 2026-5-15 13:20:59 1 55 8.79e-03 0.00% converged
T00 ERR ... 2026-5-15 13:20:59 2 70 2.10e-04 60.00% converged
T00 ERR ... 2026-5-15 13:20:59 3 75 2.48e-05 100.00% converged
T00 ERR ... 2026-5-15 13:20:59 Davidson converged after 3 iterations.
T00 ERR ... 2026-5-15 13:20:59-----------------------------------
T00 ERR ... 2026-5-15 13:20:59- Davidson ran for 0.012941562secs.
T00 ERR ... 2026-5-15 13:20:59-----------------------------------
T00 ERR ... 2026-5-15 13:20:59 Solved BSE for triplets
T00 ERR ... ====== triplet energies (eV) ======
T00 ERR ... T = 1 Omega = +11.590555481379 eV lamdba = +106.98 nm <FT> = +22.7901 <K_d> = -11.1995
T00 ERR ...
T00 ERR ... T = 2 Omega = +11.768355486481 eV lamdba = +105.37 nm <FT> = +22.9505 <K_d> = -11.1821
T00 ERR ...
T00 ERR ... T = 3 Omega = +11.826921430121 eV lamdba = +104.85 nm <FT> = +22.4827 <K_d> = -10.6558
T00 ERR ...
T00 ERR ... T = 4 Omega = +11.875213630431 eV lamdba = +104.42 nm <FT> = +22.4506 <K_d> = -10.5754
T00 ERR ...
T00 ERR ... T = 5 Omega = +13.656764774722 eV lamdba = +90.80 nm <FT> = +22.2470 <K_d> = -8.5903
T00 ERR ...
T00 ERR ... T = 6 Omega = +13.750465099931 eV lamdba = +90.18 nm <FT> = +22.2954 <K_d> = -8.5449
T00 ERR ...
T00 ERR ... T = 7 Omega = +13.943145026352 eV lamdba = +88.93 nm <FT> = +22.3951 <K_d> = -8.4520
T00 ERR ...
T00 ERR ... T = 8 Omega = +14.129679045046 eV lamdba = +87.76 nm <FT> = +22.7314 <K_d> = -8.6017
T00 ERR ... HOMO-0 -> LUMO+1 : 72.0%
T00 ERR ...
T00 ERR ... T = 9 Omega = +14.226336368775 eV lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6155
T00 ERR ...
T00 ERR ... T = 10 Omega = +14.374583966271 eV lamdba = +86.26 nm <FT> = +22.8659 <K_d> = -8.4913
T00 ERR ... HOMO-2 -> LUMO+2 : 56.2%
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:59 Setup Full singlet hamiltonian
T00 ERR ... 2026-5-15 13:20:59 Davidson Solver using 2 threads.
T00 ERR ... 2026-5-15 13:20:59 Tolerance : 0.0001
T00 ERR ... 2026-5-15 13:20:59 DPR Correction
T00 ERR ... 2026-5-15 13:20:59 Matrix size : 120x120
T00 ERR ... 2026-5-15 13:20:59 iter Search Space Norm
T00 ERR ... 2026-5-15 13:20:59 0 40 1.14e-01 0.00% converged
T00 ERR ... 2026-5-15 13:20:59 1 55 4.92e-03 0.00% converged
T00 ERR ... 2026-5-15 13:20:59 2 70 1.09e-04 80.00% converged
T00 ERR ... 2026-5-15 13:20:59 3 77 2.95e-05 100.00% converged
T00 ERR ... 2026-5-15 13:20:59 Davidson converged after 3 iterations.
T00 ERR ... 2026-5-15 13:20:59-----------------------------------
T00 ERR ... 2026-5-15 13:20:59- Davidson ran for 0.014174796secs.
T00 ERR ... 2026-5-15 13:20:59-----------------------------------
T00 ERR ... 2026-5-15 13:20:59 Solved BSE for singlets
T00 ERR ... ====== singlet energies (eV) ======
T00 ERR ... S = 1 Omega = +13.838619018982 eV lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9777 <K_d> = -8.3599
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5301 dy = +0.4093 dz = -0.3396 |d|^2 = +0.5638 f = +0.1912
T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%
T00 ERR ...
T00 ERR ... S = 2 Omega = +13.900008414997 eV lamdba = +89.21 nm <FT> = +21.2940 <K_x> = +1.0288 <K_d> = -8.4228
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1901 dy = -0.6257 dz = -0.4732 |d|^2 = +0.6515 f = +0.2219
T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%
T00 ERR ...
T00 ERR ... S = 3 Omega = +13.966191494724 eV lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1858 <K_d> = -8.5769
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3187 dz = +0.6421 |d|^2 = +0.9012 f = +0.3084
T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%
T00 ERR ...
T00 ERR ... S = 4 Omega = +14.551193292914 eV lamdba = +85.22 nm <FT> = +22.7163 <K_x> = +0.3386 <K_d> = -8.5038
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1703 dy = +0.0701 dz = -0.0441 |d|^2 = +0.0359 f = +0.0128
T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%
T00 ERR ...
T00 ERR ... S = 5 Omega = +14.601167101395 eV lamdba = +84.92 nm <FT> = +22.7823 <K_x> = +0.3231 <K_d> = -8.5042
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0460 dy = -0.1293 dz = -0.2158 |d|^2 = +0.0654 f = +0.0234
T00 ERR ... HOMO-1 -> LUMO+1 : 60.6%
T00 ERR ...
T00 ERR ... S = 6 Omega = +14.637452733958 eV lamdba = +84.71 nm <FT> = +22.8481 <K_x> = +0.2778 <K_d> = -8.4884
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1206 dy = +0.0277 dz = -0.0823 |d|^2 = +0.0221 f = +0.0079
T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%
T00 ERR ...
T00 ERR ... S = 7 Omega = +14.990750248073 eV lamdba = +82.72 nm <FT> = +22.8543 <K_x> = +0.7066 <K_d> = -8.5701
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0540 dy = +0.0878 dz = +0.0596 |d|^2 = +0.0142 f = +0.0052
T00 ERR ...
T00 ERR ... S = 8 Omega = +15.014740789765 eV lamdba = +82.59 nm <FT> = +22.9067 <K_x> = +0.6671 <K_d> = -8.5591
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0180 dy = -0.0440 dz = +0.0305 |d|^2 = +0.0032 f = +0.0012
T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%
T00 ERR ...
T00 ERR ... S = 9 Omega = +15.999038873943 eV lamdba = +77.50 nm <FT> = +23.1683 <K_x> = +2.1887 <K_d> = -9.3580
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8943 dy = +0.8747 dz = -0.5871 |d|^2 = +1.9096 f = +0.7485
T00 ERR ... HOMO-2 -> LUMO+1 : 60.4%
T00 ERR ...
T00 ERR ... S = 10 Omega = +16.031820203899 eV lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4730
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4411 dy = -1.0815 dz = -0.8261 |d|^2 = +2.0466 f = +0.8039
T00 ERR ...
T00 ERR ... 2026-5-15 13:20:59 BSE calculation took 0.02999048 seconds.
T00 ERR ... 2026-5-15 13:20:59 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2026-5-15 13:20:59 Evaluating polarregion 1
T00 ERR ... 2026-5-15 13:20:59 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-5-15 13:20:59 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-5-15 13:20:59 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-5-15 13:20:59 CG: #iterations: 2, estimated error: 2.5594018706e-05
T00 ERR ... Total static energy [hrt]= 0.0009102654542
T00 ERR ... Total polar energy [hrt]= 0.0008126234461
T00 ERR ... Total energy [hrt]= 0.0017228889
T00 ERR ... 2026-5-15 13:20:59 Evaluating staticregion 2
T00 ERR ... 2026-5-15 13:20:59 Writing checkpoint to checkpoint_iter_8.hdf5
T00 ERR ... Region:qmregion 0 is not converged deltaE=5.926216403e-06 RMS Dmat=0.0002869891213 MaxDmat=0.001654632311
T00 ERR ... 2026-5-15 13:20:59 Region:polarregion 1 is converged deltaE=2.938984157e-06
T00 ERR ... 2026-5-15 13:20:59 --Total Energy all regions -39.72068125
T00 ERR ... 2026-5-15 13:20:59 --Inter Region SCF Iteration 9 of 50
T00 ERR ... 2026-5-15 13:20:59 Evaluating qmregion 0
T00 ERR ... 2026-5-15 13:20:59 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-5-15 13:20:59 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-5-15 13:20:59 Using 2 threads
T00 ERR ... 2026-5-15 13:20:59 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +30.3000 +1.2704 +5.5205
T00 ERR ... H +31.2392 +1.4802 +6.0301
T00 ERR ... H +30.4910 +0.6554 +4.6433
T00 ERR ... H +29.8500 +2.2100 +5.2100
T00 ERR ... H +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-5-15 13:20:59 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-5-15 13:20:59 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-5-15 13:20:59 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-5-15 13:20:59 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-5-15 13:20:59 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2026-5-15 13:20:59 Convergence Options:
T00 ERR ... Delta E [Ha]: 1e-07
T00 ERR ... DIIS max error: 1e-07
T00 ERR ... DIIS histlength: 20
T00 ERR ... ADIIS start: 0.8
T00 ERR ... DIIS start: 0.002
T00 ERR ... Deleting oldest element from DIIS hist
T00 ERR ... Levelshift[Ha]: 0
T00 ERR ... Levelshift end: 0.2
T00 ERR ... Mixing Parameter alpha: 0.7
T00 ERR ... 2026-5-15 13:20:59 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-5-15 13:20:59 Constructed independent particle hamiltonian
T00 ERR ... 2026-5-15 13:20:59 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-5-15 13:20:59 1350 External sites
T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0]
T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060
T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001
T00 ERR ... H +65.3194 +7.4736 +9.6186 +0.0822 +0.0038 -0.0009 -0.0023
T00 ERR ... H +63.1170 +9.8077 +10.6203 +0.0817 +0.0015 +0.0014 +0.0010
T00 ERR ... H +64.7422 +7.9557 +12.9068 +0.0819 +0.0043 +0.0033 -0.0007
T00 ERR ... C +63.9128 -0.3996 +22.8673 -0.3282 -0.0029 +0.0014 +0.0052
T00 ERR ... H +63.0449 -1.1731 +21.1692 +0.0824 -0.0001 -0.0006 +0.0015
T00 ERR ... H +62.7676 +1.1530 +23.5795 +0.0822 -0.0015 +0.0049 +0.0022
T00 ERR ... H +64.0430 -1.8922 +24.2830 +0.0817 +0.0010 -0.0004 -0.0009
T00 ERR ... H +65.8004 +0.2810 +22.4122 +0.0819 -0.0036 -0.0009 +0.0017
T00 ERR ... C +61.7182 -0.4374 -3.3115 -0.3282 -0.0002 -0.0018 +0.0010
T00 ERR ... H +60.6600 -1.0798 -4.9554 +0.0824 +0.0011 +0.0014 +0.0012
T00 ERR ... H +63.3309 +0.6815 -3.9252 +0.0822 -0.0014 -0.0019 -0.0006
T00 ERR ... H +62.3800 -2.0623 -2.2148 +0.0817 +0.0010 -0.0019 +0.0013
T00 ERR ... H +60.5092 +0.7345 -2.1392 +0.0819 -0.0027 -0.0035 -0.0019
T00 ERR ... C +62.0402 +12.7739 +4.5175 -0.3282 +0.0027 +0.0004 +0.0017
T00 ERR ... H +60.1049 +13.3052 +4.0622 +0.0824 +0.0002 -0.0013 -0.0010
T00 ERR ... H +62.0812 +11.8167 +6.3372 +0.0822 +0.0006 -0.0022 -0.0015
T00 ERR ... H +63.2115 +14.4753 +4.6109 +0.0817 +0.0028 +0.0023 +0.0014
T00 ERR ... H +62.7769 +11.5084 +3.0803 +0.0819 -0.0003 -0.0009 +0.0006
T00 ERR ... C +60.6789 +14.3239 +12.6808 -0.3282 -0.0019 +0.0028 +0.0014
T00 ERR ... H +61.0756 +13.9461 +10.6972 +0.0824 -0.0038 +0.0040 -0.0004
T00 ERR ... H +61.0224 +16.3108 +13.0851 +0.0822 -0.0001 +0.0006 +0.0033
T00 ERR ... H +58.7327 +13.8328 +13.0580 +0.0817 +0.0007 -0.0002 +0.0003
T00 ERR ... H +61.9074 +13.1525 +13.8517 +0.0819 -0.0006 -0.0006 +0.0035
T00 ERR ... C +68.7870 +4.1961 +17.9521 -0.3282 +0.0049 +0.0003 +0.0063
T00 ERR ... H +68.2015 +2.4962 +18.9532 +0.0824 +0.0001 -0.0005 -0.0013
T00 ERR ... H +67.2445 +4.8625 +16.7665 +0.0822 +0.0015 -0.0030 +0.0028
T00 ERR ... H +70.4303 +3.7606 +16.7997 +0.0817 -0.0007 +0.0010 +0.0004
T00 ERR ... H +69.2964 +5.6503 +19.3130 +0.0819 +0.0011 +0.0009 +0.0055
T00 ERR ... C +54.0832 +4.4983 +27.1938 -0.3282 -0.0007 -0.0025 -0.0012
T00 ERR ... H +53.5372 +6.4564 +27.5139 +0.0824 -0.0012 -0.0015 +0.0002
T00 ERR ... H +52.9768 +3.2670 +28.4141 +0.0822 -0.0007 -0.0015 +0.0003
T00 ERR ... H +53.7249 +4.0062 +25.2278 +0.0817 +0.0021 -0.0009 +0.0002
T00 ERR ... H +56.0682 +4.2330 +27.6278 +0.0819 -0.0032 +0.0014 -0.0015
T00 ERR ... C +63.8174 +6.3112 -1.0788 -0.3282 -0.0007 -0.0003 -0.0004
T00 ERR ... H +65.2393 +6.4796 +0.3993 +0.0824 -0.0003 -0.0010 +0.0014
T00 ERR ... H +62.4364 +4.8836 -0.5459 +0.0822 +0.0020 +0.0009 -0.0008
T00 ERR ... H +64.7422 +5.7637 -2.8384 +0.0817 -0.0005 +0.0027 +0.0002
T00 ERR ... H +62.8903 +8.1258 -1.3455 +0.0819 -0.0006 -0.0016 -0.0037
T00 ERR ... C +64.1752 +19.2751 +7.8615 -0.3282 +0.0049 -0.0000 +0.0006
T00 ERR ... H +62.9276 +19.0860 +6.2359 +0.0824 -0.0011 +0.0004 +0.0021
T00 ERR ... H +63.4396 +18.1623 +9.4267 +0.0822 +0.0013 -0.0002 -0.0003
T00 ERR ... H +66.0461 +18.6138 +7.3699 +0.0817 +0.0012 -0.0009 -0.0001
T00 ERR ... H +64.2509 +21.2405 +8.4282 +0.0819 +0.0017 +0.0008 -0.0004
T00 ERR ... C +61.3975 +17.7254 +18.4625 -0.3282 +0.0021 -0.0003 +0.0025
T00 ERR ... H +60.9990 +19.0346 +16.9256 +0.0824 -0.0004 +0.0012 +0.0002
T00 ERR ... H +61.0958 +18.6680 +20.2653 +0.0822 +0.0001 +0.0000 +0.0003
T00 ERR ... H +60.1502 +16.1005 +18.3303 +0.0817 +0.0028 +0.0005 -0.0006
T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014
T00 ERR ... ... (1300 sites not displayed)
T00 ERR ... 2026-5-15 13:20:59 Filled DFT external multipole potential matrix
T00 ERR ... 2026-5-15 13:20:59 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-5-15 13:20:59 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-5-15 13:20:59 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-5-15 13:20:59 Setup Initial Guess using: atom
T00 ERR ... 2026-5-15 13:20:59 Calculating atom density for C
T00 ERR ... 2026-5-15 13:21:0 Calculating atom density for H
T00 ERR ... 2026-5-15 13:21:0 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:0 Iteration 1 of 100
T00 ERR ... 2026-5-15 13:21:0 Total Energy -40.1609005999
T00 ERR ... 2026-5-15 13:21:0 DIIs error 0.212587811909
T00 ERR ... 2026-5-15 13:21:0 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:0 Iteration 2 of 100
T00 ERR ... 2026-5-15 13:21:0 Total Energy -40.1902802022
T00 ERR ... 2026-5-15 13:21:0 DIIs error 0.126245496346
T00 ERR ... 2026-5-15 13:21:0 Delta Etot -0.0293796023181
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:0 Iteration 3 of 100
T00 ERR ... 2026-5-15 13:21:0 Total Energy -40.2038212502
T00 ERR ... 2026-5-15 13:21:0 DIIs error 0.0787234337157
T00 ERR ... 2026-5-15 13:21:0 Delta Etot -0.0135410479924
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:0 Iteration 4 of 100
T00 ERR ... 2026-5-15 13:21:0 Total Energy -40.229149233
T00 ERR ... 2026-5-15 13:21:0 DIIs error 0.0267008902339
T00 ERR ... 2026-5-15 13:21:0 Delta Etot -0.0253279828535
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:0 Iteration 5 of 100
T00 ERR ... 2026-5-15 13:21:0 Total Energy -40.2290641616
T00 ERR ... 2026-5-15 13:21:0 DIIs error 0.0279575645247
T00 ERR ... 2026-5-15 13:21:0 Delta Etot 8.50713872609e-05
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:0 Iteration 6 of 100
T00 ERR ... 2026-5-15 13:21:0 Total Energy -40.2309587592
T00 ERR ... 2026-5-15 13:21:0 DIIs error 0.000278302884004
T00 ERR ... 2026-5-15 13:21:0 Delta Etot -0.00189459760345
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:0 Iteration 7 of 100
T00 ERR ... 2026-5-15 13:21:0 Total Energy -40.2309589582
T00 ERR ... 2026-5-15 13:21:0 DIIs error 1.63924678716e-05
T00 ERR ... 2026-5-15 13:21:0 Delta Etot -1.98918627348e-07
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:0 Iteration 8 of 100
T00 ERR ... 2026-5-15 13:21:1 Total Energy -40.2309589583
T00 ERR ... 2026-5-15 13:21:1 DIIs error 8.59872613714e-06
T00 ERR ... 2026-5-15 13:21:1 Delta Etot -9.11271058612e-11
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:1 Iteration 9 of 100
T00 ERR ... 2026-5-15 13:21:1 Total Energy -40.2309589585
T00 ERR ... 2026-5-15 13:21:1 DIIs error 3.02665146952e-06
T00 ERR ... 2026-5-15 13:21:1 Delta Etot -2.30279795232e-10
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:1 Iteration 10 of 100
T00 ERR ... 2026-5-15 13:21:1 Total Energy -40.2309589585
T00 ERR ... 2026-5-15 13:21:1 DIIs error 7.44960072019e-07
T00 ERR ... 2026-5-15 13:21:1 Delta Etot -3.39355210599e-11
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:1 Iteration 11 of 100
T00 ERR ... 2026-5-15 13:21:1 Total Energy -40.2309589585
T00 ERR ... 2026-5-15 13:21:1 DIIs error 1.19614187811e-08
T00 ERR ... 2026-5-15 13:21:1 Delta Etot -1.90425453184e-12
T00 ERR ... 2026-5-15 13:21:1 Total Energy has converged to -1.90425453e-12[Ha] after 11 iterations. DIIS error is converged up to 1.19614188e-08
T00 ERR ... 2026-5-15 13:21:1 Final Single Point Energy -40.2309589585 Ha
T00 ERR ... 2026-5-15 13:21:1 Final Local Exc contribution -5.18429663925 Ha
T00 ERR ... 2026-5-15 13:21:1 Final Non Local Ex contribution -1.63926629206 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -10.1479486365
T00 ERR ... 1 2 -0.7122267898
T00 ERR ... 2 2 -0.4030278009
T00 ERR ... 3 2 -0.4013508102
T00 ERR ... 4 2 -0.3991087290
T00 ERR ... 5 0 +0.1607310876
T00 ERR ... 6 0 +0.2030136566
T00 ERR ... 7 0 +0.2081579736
T00 ERR ... 8 0 +0.2102896414
T00 ERR ... 9 0 +0.7241152657
T00 ERR ... 10 0 +0.7253274354
T00 ERR ... 11 0 +0.7278602646
T00 ERR ... 12 0 +1.0556245677
T00 ERR ... 13 0 +1.0854013591
T00 ERR ... 14 0 +1.0904232559
T00 ERR ... 15 0 +1.0921196508
T00 ERR ... 16 0 +1.7121078510
T00 ERR ... 2026-5-15 13:21:1 Electric Dipole is[e*bohr]:
dx=0.0193621276799
dy=0.0353561778015
dz=-0.0142960120852
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-5-15 13:21:1 DFT calculation took 1.603043518 seconds.
T00 ERR ... 2026-5-15 13:21:1 RPA level range [0:16]
T00 ERR ... 2026-5-15 13:21:1 GW level range [0:16]
T00 ERR ... 2026-5-15 13:21:1 BSE level range occ[0:4] virt[5:16]
T00 ERR ... BSE type: full
T00 ERR ... 2026-5-15 13:21:1 BSE Hamiltonian has size 120x120
T00 ERR ... BSE without Hqp offdiagonal elements
T00 ERR ... Running GW as: G0W0
T00 ERR ... qp_sc_limit [Hartree]: 1e-05
T00 ERR ... Tasks:
T00 ERR ... GW
T00 ERR ... singlets
T00 ERR ... triplets
T00 ERR ... Sigma integration: ppm
T00 ERR ... eta: 0.001
T00 ERR ... QP solver: grid
T00 ERR ... QP full window half-width: 0.75
T00 ERR ... QP dense spacing: 0.002
T00 ERR ... QP adaptive shell width: 0.025
T00 ERR ... QP adaptive shell count: 0
T00 ERR ... QP root finder: bisection
T00 ERR ... 2026-5-15 13:21:1 Using 2 threads
T00 ERR ... 2026-5-15 13:21:1 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-5-15 13:21:1 Molecule Coordinates [A]
T00 ERR ... 0 C 30.3000 1.2704 5.5205
T00 ERR ... 1 H 31.2392 1.4802 6.0301
T00 ERR ... 2 H 30.4910 0.6554 4.6433
T00 ERR ... 3 H 29.8500 2.2100 5.2100
T00 ERR ... 4 H 29.6200 0.7500 6.2000
T00 ERR ... 2026-5-15 13:21:1 DFT data was created by xtp
T00 ERR ... 2026-5-15 13:21:1 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-5-15 13:21:1 Filled DFT Basis of size 17
T00 ERR ... 2026-5-15 13:21:1 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-5-15 13:21:1 Filled Auxbasis of size 104
T00 ERR ... 2026-5-15 13:21:1 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-5-15 13:21:1 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-5-15 13:21:1 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-5-15 13:21:1 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-5-15 13:21:1 Calculated exchange-correlation expectation values
T00 ERR ... 2026-5-15 13:21:1 Calculated Hartree exchange contribution
T00 ERR ... 2026-5-15 13:21:1 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ... DeltaHLGap = +0.215514 Hartree
T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
T00 ERR ... Level = 1 DFT = -0.7122 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8241
T00 ERR ... Level = 2 DFT = -0.4030 VXC = -0.3959 S-X = -0.5286 S-C = +0.0324 GWA = -0.5033
T00 ERR ... Level = 3 DFT = -0.4014 VXC = -0.3967 S-X = -0.5298 S-C = +0.0328 GWA = -0.5016
T00 ERR ... HOMO = 4 DFT = -0.3991 VXC = -0.3970 S-X = -0.5300 S-C = +0.0329 GWA = -0.4993
T00 ERR ... LUMO = 5 DFT = +0.1607 VXC = -0.2418 S-X = -0.1018 S-C = -0.0246 GWA = +0.2761
T00 ERR ... Level = 6 DFT = +0.2030 VXC = -0.2616 S-X = -0.1101 S-C = -0.0238 GWA = +0.3308
T00 ERR ... Level = 7 DFT = +0.2082 VXC = -0.2612 S-X = -0.1097 S-C = -0.0239 GWA = +0.3358
T00 ERR ... Level = 8 DFT = +0.2103 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3379
T00 ERR ... Level = 9 DFT = +0.7241 VXC = -0.3183 S-X = -0.1082 S-C = -0.0636 GWA = +0.8706
T00 ERR ... Level = 10 DFT = +0.7253 VXC = -0.3182 S-X = -0.1080 S-C = -0.0638 GWA = +0.8718
T00 ERR ... Level = 11 DFT = +0.7279 VXC = -0.3177 S-X = -0.1073 S-C = -0.0643 GWA = +0.8740
T00 ERR ... Level = 12 DFT = +1.0556 VXC = -0.4047 S-X = -0.1334 S-C = -0.0323 GWA = +1.2946
T00 ERR ... Level = 13 DFT = +1.0854 VXC = -0.3963 S-X = -0.1274 S-C = -0.1740 GWA = +1.1803
T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857
T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873
T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
T00 ERR ... 2026-5-15 13:21:1 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-5-15 13:21:1 Full quasiparticle Hamiltonian
T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ... Level = 0 PQP = -10.550594 DQP = -10.550779
T00 ERR ... Level = 1 PQP = -0.824114 DQP = -0.824558
T00 ERR ... Level = 2 PQP = -0.503318 DQP = -0.503595
T00 ERR ... Level = 3 PQP = -0.501550 DQP = -0.501757
T00 ERR ... HOMO = 4 PQP = -0.499250 DQP = -0.499441
T00 ERR ... LUMO = 5 PQP = +0.276103 DQP = +0.267904
T00 ERR ... Level = 6 PQP = +0.330783 DQP = +0.328896
T00 ERR ... Level = 7 PQP = +0.335772 DQP = +0.334342
T00 ERR ... Level = 8 PQP = +0.337931 DQP = +0.336524
T00 ERR ... Level = 9 PQP = +0.870622 DQP = +0.868941
T00 ERR ... Level = 10 PQP = +0.871774 DQP = +0.869912
T00 ERR ... Level = 11 PQP = +0.873966 DQP = +0.871692
T00 ERR ... Level = 12 PQP = +1.294575 DQP = +1.183175
T00 ERR ... Level = 13 PQP = +1.180304 DQP = +1.189611
T00 ERR ... Level = 14 PQP = +1.185716 DQP = +1.191514
T00 ERR ... Level = 15 PQP = +1.187298 DQP = +1.289806
T00 ERR ... Level = 16 PQP = +1.933788 DQP = +1.947619
T00 ERR ... 2026-5-15 13:21:1 Diagonalized QP Hamiltonian
T00 ERR ... 2026-5-15 13:21:1 GW calculation took 0.09470389 seconds.
T00 ERR ... 2026-5-15 13:21:1 Setup Full triplet hamiltonian
T00 ERR ... 2026-5-15 13:21:1 Davidson Solver using 2 threads.
T00 ERR ... 2026-5-15 13:21:1 Tolerance : 0.0001
T00 ERR ... 2026-5-15 13:21:1 DPR Correction
T00 ERR ... 2026-5-15 13:21:1 Matrix size : 120x120
T00 ERR ... 2026-5-15 13:21:1 iter Search Space Norm
T00 ERR ... 2026-5-15 13:21:1 0 40 9.00e-02 0.00% converged
T00 ERR ... 2026-5-15 13:21:1 1 55 8.78e-03 0.00% converged
T00 ERR ... 2026-5-15 13:21:1 2 70 2.10e-04 60.00% converged
T00 ERR ... 2026-5-15 13:21:1 3 75 2.48e-05 100.00% converged
T00 ERR ... 2026-5-15 13:21:1 Davidson converged after 3 iterations.
T00 ERR ... 2026-5-15 13:21:1-----------------------------------
T00 ERR ... 2026-5-15 13:21:1- Davidson ran for 0.01279726secs.
T00 ERR ... 2026-5-15 13:21:1-----------------------------------
T00 ERR ... 2026-5-15 13:21:1 Solved BSE for triplets
T00 ERR ... ====== triplet energies (eV) ======
T00 ERR ... T = 1 Omega = +11.590409409754 eV lamdba = +106.99 nm <FT> = +22.7897 <K_d> = -11.1993
T00 ERR ...
T00 ERR ... T = 2 Omega = +11.768403510088 eV lamdba = +105.37 nm <FT> = +22.9506 <K_d> = -11.1822
T00 ERR ...
T00 ERR ... T = 3 Omega = +11.827060390211 eV lamdba = +104.84 nm <FT> = +22.4835 <K_d> = -10.6564
T00 ERR ...
T00 ERR ... T = 4 Omega = +11.875180917495 eV lamdba = +104.42 nm <FT> = +22.4501 <K_d> = -10.5749
T00 ERR ...
T00 ERR ... T = 5 Omega = +13.656652624582 eV lamdba = +90.80 nm <FT> = +22.2470 <K_d> = -8.5903
T00 ERR ...
T00 ERR ... T = 6 Omega = +13.750301501403 eV lamdba = +90.18 nm <FT> = +22.2953 <K_d> = -8.5450
T00 ERR ...
T00 ERR ... T = 7 Omega = +13.943277523576 eV lamdba = +88.93 nm <FT> = +22.3952 <K_d> = -8.4520
T00 ERR ...
T00 ERR ... T = 8 Omega = +14.129635422712 eV lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017
T00 ERR ... HOMO-0 -> LUMO+1 : 72.0%
T00 ERR ...
T00 ERR ... T = 9 Omega = +14.226376958503 eV lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154
T00 ERR ...
T00 ERR ... T = 10 Omega = +14.374685569068 eV lamdba = +86.26 nm <FT> = +22.8660 <K_d> = -8.4913
T00 ERR ... HOMO-2 -> LUMO+2 : 56.1%
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:1 Setup Full singlet hamiltonian
T00 ERR ... 2026-5-15 13:21:1 Davidson Solver using 2 threads.
T00 ERR ... 2026-5-15 13:21:1 Tolerance : 0.0001
T00 ERR ... 2026-5-15 13:21:1 DPR Correction
T00 ERR ... 2026-5-15 13:21:1 Matrix size : 120x120
T00 ERR ... 2026-5-15 13:21:1 iter Search Space Norm
T00 ERR ... 2026-5-15 13:21:1 0 40 1.14e-01 0.00% converged
T00 ERR ... 2026-5-15 13:21:1 1 55 4.92e-03 0.00% converged
T00 ERR ... 2026-5-15 13:21:1 2 70 1.09e-04 80.00% converged
T00 ERR ... 2026-5-15 13:21:1 3 77 2.95e-05 100.00% converged
T00 ERR ... 2026-5-15 13:21:1 Davidson converged after 3 iterations.
T00 ERR ... 2026-5-15 13:21:1-----------------------------------
T00 ERR ... 2026-5-15 13:21:1- Davidson ran for 0.014118561secs.
T00 ERR ... 2026-5-15 13:21:1-----------------------------------
T00 ERR ... 2026-5-15 13:21:1 Solved BSE for singlets
T00 ERR ... ====== singlet energies (eV) ======
T00 ERR ... S = 1 Omega = +13.838560015946 eV lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9776 <K_d> = -8.3599
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5302 dy = -0.4090 dz = +0.3396 |d|^2 = +0.5637 f = +0.1911
T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%
T00 ERR ...
T00 ERR ... S = 2 Omega = +13.899938154168 eV lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0287 <K_d> = -8.4227
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1896 dy = +0.6257 dz = +0.4731 |d|^2 = +0.6513 f = +0.2218
T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%
T00 ERR ...
T00 ERR ... S = 3 Omega = +13.966237679122 eV lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1860 <K_d> = -8.5771
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3190 dz = +0.6420 |d|^2 = +0.9014 f = +0.3084
T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%
T00 ERR ...
T00 ERR ... S = 4 Omega = +14.551149445699 eV lamdba = +85.22 nm <FT> = +22.7162 <K_x> = +0.3387 <K_d> = -8.5038
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1704 dy = +0.0702 dz = -0.0443 |d|^2 = +0.0359 f = +0.0128
T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%
T00 ERR ...
T00 ERR ... S = 5 Omega = +14.601161554971 eV lamdba = +84.92 nm <FT> = +22.7822 <K_x> = +0.3233 <K_d> = -8.5043
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0460 dy = -0.1295 dz = -0.2160 |d|^2 = +0.0656 f = +0.0235
T00 ERR ... HOMO-1 -> LUMO+1 : 60.6%
T00 ERR ...
T00 ERR ... S = 6 Omega = +14.637501592080 eV lamdba = +84.71 nm <FT> = +22.8481 <K_x> = +0.2777 <K_d> = -8.4883
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1206 dy = +0.0280 dz = -0.0821 |d|^2 = +0.0221 f = +0.0079
T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%
T00 ERR ...
T00 ERR ... S = 7 Omega = +14.990782032121 eV lamdba = +82.72 nm <FT> = +22.8544 <K_x> = +0.7066 <K_d> = -8.5701
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0540 dy = -0.0878 dz = -0.0594 |d|^2 = +0.0142 f = +0.0052
T00 ERR ...
T00 ERR ... S = 8 Omega = +15.014789677544 eV lamdba = +82.59 nm <FT> = +22.9068 <K_x> = +0.6670 <K_d> = -8.5591
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0179 dy = +0.0439 dz = -0.0304 |d|^2 = +0.0032 f = +0.0012
T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%
T00 ERR ...
T00 ERR ... S = 9 Omega = +15.999025808511 eV lamdba = +77.50 nm <FT> = +23.1683 <K_x> = +2.1886 <K_d> = -9.3578
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8941 dy = +0.8747 dz = -0.5874 |d|^2 = +1.9095 f = +0.7485
T00 ERR ... HOMO-2 -> LUMO+1 : 60.4%
T00 ERR ...
T00 ERR ... S = 10 Omega = +16.031828986590 eV lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2797 <K_d> = -9.4730
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4419 dy = +1.0818 dz = +0.8253 |d|^2 = +2.0467 f = +0.8039
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:1 BSE calculation took 0.029566355 seconds.
T00 ERR ... 2026-5-15 13:21:1 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2026-5-15 13:21:1 Evaluating polarregion 1
T00 ERR ... 2026-5-15 13:21:1 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-5-15 13:21:1 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-5-15 13:21:1 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-5-15 13:21:1 CG: #iterations: 1, estimated error: 4.48769855585e-05
T00 ERR ... Total static energy [hrt]= 0.0009102654542
T00 ERR ... Total polar energy [hrt]= 0.0008139919711
T00 ERR ... Total energy [hrt]= 0.001724257425
T00 ERR ... 2026-5-15 13:21:1 Evaluating staticregion 2
T00 ERR ... 2026-5-15 13:21:1 Writing checkpoint to checkpoint_iter_9.hdf5
T00 ERR ... Region:qmregion 0 is not converged deltaE=2.882525251e-06 RMS Dmat=0.0001364121022 MaxDmat=0.0007857720196
T00 ERR ... 2026-5-15 13:21:1 Region:polarregion 1 is converged deltaE=1.368525056e-06
T00 ERR ... 2026-5-15 13:21:1 --Total Energy all regions -39.720677
T00 ERR ... 2026-5-15 13:21:1 --Inter Region SCF Iteration 10 of 50
T00 ERR ... 2026-5-15 13:21:1 Evaluating qmregion 0
T00 ERR ... 2026-5-15 13:21:1 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-5-15 13:21:1 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-5-15 13:21:1 Using 2 threads
T00 ERR ... 2026-5-15 13:21:1 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +30.3000 +1.2704 +5.5205
T00 ERR ... H +31.2392 +1.4802 +6.0301
T00 ERR ... H +30.4910 +0.6554 +4.6433
T00 ERR ... H +29.8500 +2.2100 +5.2100
T00 ERR ... H +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-5-15 13:21:1 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-5-15 13:21:1 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-5-15 13:21:1 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-5-15 13:21:1 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-5-15 13:21:1 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2026-5-15 13:21:1 Convergence Options:
T00 ERR ... Delta E [Ha]: 1e-07
T00 ERR ... DIIS max error: 1e-07
T00 ERR ... DIIS histlength: 20
T00 ERR ... ADIIS start: 0.8
T00 ERR ... DIIS start: 0.002
T00 ERR ... Deleting oldest element from DIIS hist
T00 ERR ... Levelshift[Ha]: 0
T00 ERR ... Levelshift end: 0.2
T00 ERR ... Mixing Parameter alpha: 0.7
T00 ERR ... 2026-5-15 13:21:1 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-5-15 13:21:1 Constructed independent particle hamiltonian
T00 ERR ... 2026-5-15 13:21:1 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-5-15 13:21:1 1350 External sites
T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0]
T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060
T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001
T00 ERR ... H +65.3194 +7.4736 +9.6186 +0.0822 +0.0038 -0.0009 -0.0023
T00 ERR ... H +63.1170 +9.8077 +10.6203 +0.0817 +0.0015 +0.0014 +0.0010
T00 ERR ... H +64.7422 +7.9557 +12.9068 +0.0819 +0.0043 +0.0033 -0.0007
T00 ERR ... C +63.9128 -0.3996 +22.8673 -0.3282 -0.0029 +0.0014 +0.0052
T00 ERR ... H +63.0449 -1.1731 +21.1692 +0.0824 -0.0001 -0.0006 +0.0015
T00 ERR ... H +62.7676 +1.1530 +23.5795 +0.0822 -0.0015 +0.0049 +0.0022
T00 ERR ... H +64.0430 -1.8922 +24.2830 +0.0817 +0.0010 -0.0004 -0.0009
T00 ERR ... H +65.8004 +0.2810 +22.4122 +0.0819 -0.0036 -0.0009 +0.0017
T00 ERR ... C +61.7182 -0.4374 -3.3115 -0.3282 -0.0002 -0.0018 +0.0010
T00 ERR ... H +60.6600 -1.0798 -4.9554 +0.0824 +0.0011 +0.0014 +0.0012
T00 ERR ... H +63.3309 +0.6815 -3.9252 +0.0822 -0.0014 -0.0019 -0.0006
T00 ERR ... H +62.3800 -2.0623 -2.2148 +0.0817 +0.0010 -0.0019 +0.0013
T00 ERR ... H +60.5092 +0.7345 -2.1392 +0.0819 -0.0027 -0.0035 -0.0019
T00 ERR ... C +62.0402 +12.7739 +4.5175 -0.3282 +0.0027 +0.0004 +0.0017
T00 ERR ... H +60.1049 +13.3052 +4.0622 +0.0824 +0.0002 -0.0013 -0.0010
T00 ERR ... H +62.0812 +11.8167 +6.3372 +0.0822 +0.0006 -0.0022 -0.0015
T00 ERR ... H +63.2115 +14.4753 +4.6109 +0.0817 +0.0028 +0.0023 +0.0014
T00 ERR ... H +62.7769 +11.5084 +3.0803 +0.0819 -0.0003 -0.0009 +0.0006
T00 ERR ... C +60.6789 +14.3239 +12.6808 -0.3282 -0.0020 +0.0028 +0.0014
T00 ERR ... H +61.0756 +13.9461 +10.6972 +0.0824 -0.0038 +0.0040 -0.0004
T00 ERR ... H +61.0224 +16.3108 +13.0851 +0.0822 -0.0001 +0.0006 +0.0033
T00 ERR ... H +58.7327 +13.8328 +13.0580 +0.0817 +0.0007 -0.0002 +0.0003
T00 ERR ... H +61.9074 +13.1525 +13.8517 +0.0819 -0.0006 -0.0006 +0.0035
T00 ERR ... C +68.7870 +4.1961 +17.9521 -0.3282 +0.0049 +0.0003 +0.0063
T00 ERR ... H +68.2015 +2.4962 +18.9532 +0.0824 +0.0001 -0.0005 -0.0013
T00 ERR ... H +67.2445 +4.8625 +16.7665 +0.0822 +0.0015 -0.0030 +0.0028
T00 ERR ... H +70.4303 +3.7606 +16.7997 +0.0817 -0.0007 +0.0010 +0.0004
T00 ERR ... H +69.2964 +5.6503 +19.3130 +0.0819 +0.0011 +0.0009 +0.0055
T00 ERR ... C +54.0832 +4.4983 +27.1938 -0.3282 -0.0007 -0.0025 -0.0012
T00 ERR ... H +53.5372 +6.4564 +27.5139 +0.0824 -0.0012 -0.0015 +0.0002
T00 ERR ... H +52.9768 +3.2670 +28.4141 +0.0822 -0.0007 -0.0015 +0.0003
T00 ERR ... H +53.7249 +4.0062 +25.2278 +0.0817 +0.0021 -0.0009 +0.0002
T00 ERR ... H +56.0682 +4.2330 +27.6278 +0.0819 -0.0032 +0.0014 -0.0015
T00 ERR ... C +63.8174 +6.3112 -1.0788 -0.3282 -0.0007 -0.0003 -0.0004
T00 ERR ... H +65.2393 +6.4796 +0.3993 +0.0824 -0.0003 -0.0010 +0.0014
T00 ERR ... H +62.4364 +4.8836 -0.5459 +0.0822 +0.0020 +0.0009 -0.0008
T00 ERR ... H +64.7422 +5.7637 -2.8384 +0.0817 -0.0005 +0.0027 +0.0002
T00 ERR ... H +62.8903 +8.1258 -1.3455 +0.0819 -0.0006 -0.0016 -0.0037
T00 ERR ... C +64.1752 +19.2751 +7.8615 -0.3282 +0.0049 -0.0000 +0.0006
T00 ERR ... H +62.9276 +19.0860 +6.2359 +0.0824 -0.0011 +0.0004 +0.0021
T00 ERR ... H +63.4396 +18.1623 +9.4267 +0.0822 +0.0013 -0.0002 -0.0003
T00 ERR ... H +66.0461 +18.6138 +7.3699 +0.0817 +0.0012 -0.0009 -0.0001
T00 ERR ... H +64.2509 +21.2405 +8.4282 +0.0819 +0.0017 +0.0008 -0.0004
T00 ERR ... C +61.3975 +17.7254 +18.4625 -0.3282 +0.0021 -0.0003 +0.0025
T00 ERR ... H +60.9990 +19.0346 +16.9256 +0.0824 -0.0004 +0.0012 +0.0002
T00 ERR ... H +61.0958 +18.6680 +20.2653 +0.0822 +0.0001 +0.0000 +0.0003
T00 ERR ... H +60.1502 +16.1005 +18.3303 +0.0817 +0.0028 +0.0005 -0.0006
T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014
T00 ERR ... ... (1300 sites not displayed)
T00 ERR ... 2026-5-15 13:21:1 Filled DFT external multipole potential matrix
T00 ERR ... 2026-5-15 13:21:1 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-5-15 13:21:1 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-5-15 13:21:1 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-5-15 13:21:1 Setup Initial Guess using: atom
T00 ERR ... 2026-5-15 13:21:1 Calculating atom density for C
T00 ERR ... 2026-5-15 13:21:2 Calculating atom density for H
T00 ERR ... 2026-5-15 13:21:2 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:2 Iteration 1 of 100
T00 ERR ... 2026-5-15 13:21:2 Total Energy -40.1608991275
T00 ERR ... 2026-5-15 13:21:2 DIIs error 0.212587811308
T00 ERR ... 2026-5-15 13:21:2 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:2 Iteration 2 of 100
T00 ERR ... 2026-5-15 13:21:2 Total Energy -40.1902787301
T00 ERR ... 2026-5-15 13:21:2 DIIs error 0.12624549683
T00 ERR ... 2026-5-15 13:21:2 Delta Etot -0.0293796026188
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:2 Iteration 3 of 100
T00 ERR ... 2026-5-15 13:21:2 Total Energy -40.2038197785
T00 ERR ... 2026-5-15 13:21:2 DIIs error 0.0787234340887
T00 ERR ... 2026-5-15 13:21:2 Delta Etot -0.0135410483729
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:2 Iteration 4 of 100
T00 ERR ... 2026-5-15 13:21:2 Total Energy -40.2291477619
T00 ERR ... 2026-5-15 13:21:2 DIIs error 0.0267008484479
T00 ERR ... 2026-5-15 13:21:2 Delta Etot -0.0253279833573
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:2 Iteration 5 of 100
T00 ERR ... 2026-5-15 13:21:2 Total Energy -40.2290626906
T00 ERR ... 2026-5-15 13:21:2 DIIs error 0.0279575227596
T00 ERR ... 2026-5-15 13:21:2 Delta Etot 8.507123421e-05
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:2 Iteration 6 of 100
T00 ERR ... 2026-5-15 13:21:3 Total Energy -40.2309572882
T00 ERR ... 2026-5-15 13:21:3 DIIs error 0.000278302132603
T00 ERR ... 2026-5-15 13:21:3 Delta Etot -0.00189459754392
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:3 Iteration 7 of 100
T00 ERR ... 2026-5-15 13:21:3 Total Energy -40.2309574871
T00 ERR ... 2026-5-15 13:21:3 DIIs error 1.63919553565e-05
T00 ERR ... 2026-5-15 13:21:3 Delta Etot -1.98917803118e-07
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:3 Iteration 8 of 100
T00 ERR ... 2026-5-15 13:21:3 Total Energy -40.2309574872
T00 ERR ... 2026-5-15 13:21:3 DIIs error 8.59877754484e-06
T00 ERR ... 2026-5-15 13:21:3 Delta Etot -9.13331632546e-11
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:3 Iteration 9 of 100
T00 ERR ... 2026-5-15 13:21:3 Total Energy -40.2309574874
T00 ERR ... 2026-5-15 13:21:3 DIIs error 3.02785572458e-06
T00 ERR ... 2026-5-15 13:21:3 Delta Etot -2.30130581258e-10
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:3 Iteration 10 of 100
T00 ERR ... 2026-5-15 13:21:3 Total Energy -40.2309574874
T00 ERR ... 2026-5-15 13:21:3 DIIs error 7.44994684981e-07
T00 ERR ... 2026-5-15 13:21:3 Delta Etot -3.39923644788e-11
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:3 Iteration 11 of 100
T00 ERR ... 2026-5-15 13:21:3 Total Energy -40.2309574874
T00 ERR ... 2026-5-15 13:21:3 DIIs error 1.19615003847e-08
T00 ERR ... 2026-5-15 13:21:3 Delta Etot -1.99662508749e-12
T00 ERR ... 2026-5-15 13:21:3 Total Energy has converged to -1.99662509e-12[Ha] after 11 iterations. DIIS error is converged up to 1.19615004e-08
T00 ERR ... 2026-5-15 13:21:3 Final Single Point Energy -40.2309574874 Ha
T00 ERR ... 2026-5-15 13:21:3 Final Local Exc contribution -5.18429663453 Ha
T00 ERR ... 2026-5-15 13:21:3 Final Non Local Ex contribution -1.63926629034 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -10.1479484831
T00 ERR ... 1 2 -0.7122266489
T00 ERR ... 2 2 -0.4030283626
T00 ERR ... 3 2 -0.4013501504
T00 ERR ... 4 2 -0.3991083815
T00 ERR ... 5 0 +0.1607308632
T00 ERR ... 6 0 +0.2030123781
T00 ERR ... 7 0 +0.2081599746
T00 ERR ... 8 0 +0.2102899139
T00 ERR ... 9 0 +0.7241154562
T00 ERR ... 10 0 +0.7253273641
T00 ERR ... 11 0 +0.7278605530
T00 ERR ... 12 0 +1.0556243780
T00 ERR ... 13 0 +1.0854003540
T00 ERR ... 14 0 +1.0904252280
T00 ERR ... 15 0 +1.0921195765
T00 ERR ... 16 0 +1.7121080252
T00 ERR ... 2026-5-15 13:21:3 Electric Dipole is[e*bohr]:
dx=0.01939022066
dy=0.0353592093575
dz=-0.0143001682782
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-5-15 13:21:3 DFT calculation took 1.612159071 seconds.
T00 ERR ... 2026-5-15 13:21:3 RPA level range [0:16]
T00 ERR ... 2026-5-15 13:21:3 GW level range [0:16]
T00 ERR ... 2026-5-15 13:21:3 BSE level range occ[0:4] virt[5:16]
T00 ERR ... BSE type: full
T00 ERR ... 2026-5-15 13:21:3 BSE Hamiltonian has size 120x120
T00 ERR ... BSE without Hqp offdiagonal elements
T00 ERR ... Running GW as: G0W0
T00 ERR ... qp_sc_limit [Hartree]: 1e-05
T00 ERR ... Tasks:
T00 ERR ... GW
T00 ERR ... singlets
T00 ERR ... triplets
T00 ERR ... Sigma integration: ppm
T00 ERR ... eta: 0.001
T00 ERR ... QP solver: grid
T00 ERR ... QP full window half-width: 0.75
T00 ERR ... QP dense spacing: 0.002
T00 ERR ... QP adaptive shell width: 0.025
T00 ERR ... QP adaptive shell count: 0
T00 ERR ... QP root finder: bisection
T00 ERR ... 2026-5-15 13:21:3 Using 2 threads
T00 ERR ... 2026-5-15 13:21:3 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-5-15 13:21:3 Molecule Coordinates [A]
T00 ERR ... 0 C 30.3000 1.2704 5.5205
T00 ERR ... 1 H 31.2392 1.4802 6.0301
T00 ERR ... 2 H 30.4910 0.6554 4.6433
T00 ERR ... 3 H 29.8500 2.2100 5.2100
T00 ERR ... 4 H 29.6200 0.7500 6.2000
T00 ERR ... 2026-5-15 13:21:3 DFT data was created by xtp
T00 ERR ... 2026-5-15 13:21:3 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-5-15 13:21:3 Filled DFT Basis of size 17
T00 ERR ... 2026-5-15 13:21:3 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-5-15 13:21:3 Filled Auxbasis of size 104
T00 ERR ... 2026-5-15 13:21:3 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-5-15 13:21:3 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-5-15 13:21:3 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-5-15 13:21:3 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-5-15 13:21:3 Calculated exchange-correlation expectation values
T00 ERR ... 2026-5-15 13:21:3 Calculated Hartree exchange contribution
T00 ERR ... 2026-5-15 13:21:3 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ... DeltaHLGap = +0.215514 Hartree
T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
T00 ERR ... Level = 1 DFT = -0.7122 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8241
T00 ERR ... Level = 2 DFT = -0.4030 VXC = -0.3959 S-X = -0.5286 S-C = +0.0324 GWA = -0.5033
T00 ERR ... Level = 3 DFT = -0.4014 VXC = -0.3967 S-X = -0.5298 S-C = +0.0328 GWA = -0.5015
T00 ERR ... HOMO = 4 DFT = -0.3991 VXC = -0.3970 S-X = -0.5300 S-C = +0.0329 GWA = -0.4992
T00 ERR ... LUMO = 5 DFT = +0.1607 VXC = -0.2418 S-X = -0.1018 S-C = -0.0246 GWA = +0.2761
T00 ERR ... Level = 6 DFT = +0.2030 VXC = -0.2616 S-X = -0.1101 S-C = -0.0238 GWA = +0.3308
T00 ERR ... Level = 7 DFT = +0.2082 VXC = -0.2612 S-X = -0.1097 S-C = -0.0239 GWA = +0.3358
T00 ERR ... Level = 8 DFT = +0.2103 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3379
T00 ERR ... Level = 9 DFT = +0.7241 VXC = -0.3183 S-X = -0.1082 S-C = -0.0636 GWA = +0.8706
T00 ERR ... Level = 10 DFT = +0.7253 VXC = -0.3182 S-X = -0.1080 S-C = -0.0638 GWA = +0.8718
T00 ERR ... Level = 11 DFT = +0.7279 VXC = -0.3177 S-X = -0.1073 S-C = -0.0643 GWA = +0.8740
T00 ERR ... Level = 12 DFT = +1.0556 VXC = -0.4047 S-X = -0.1334 S-C = -0.0323 GWA = +1.2946
T00 ERR ... Level = 13 DFT = +1.0854 VXC = -0.3963 S-X = -0.1274 S-C = -0.1740 GWA = +1.1803
T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857
T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873
T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
T00 ERR ... 2026-5-15 13:21:3 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-5-15 13:21:3 Full quasiparticle Hamiltonian
T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ... Level = 0 PQP = -10.550594 DQP = -10.550779
T00 ERR ... Level = 1 PQP = -0.824113 DQP = -0.824558
T00 ERR ... Level = 2 PQP = -0.503319 DQP = -0.503595
T00 ERR ... Level = 3 PQP = -0.501549 DQP = -0.501756
T00 ERR ... HOMO = 4 PQP = -0.499250 DQP = -0.499441
T00 ERR ... LUMO = 5 PQP = +0.276103 DQP = +0.267906
T00 ERR ... Level = 6 PQP = +0.330782 DQP = +0.328894
T00 ERR ... Level = 7 PQP = +0.335774 DQP = +0.334345
T00 ERR ... Level = 8 PQP = +0.337931 DQP = +0.336525
T00 ERR ... Level = 9 PQP = +0.870622 DQP = +0.868941
T00 ERR ... Level = 10 PQP = +0.871774 DQP = +0.869912
T00 ERR ... Level = 11 PQP = +0.873966 DQP = +0.871691
T00 ERR ... Level = 12 PQP = +1.294582 DQP = +1.183173
T00 ERR ... Level = 13 PQP = +1.180300 DQP = +1.189616
T00 ERR ... Level = 14 PQP = +1.185723 DQP = +1.191516
T00 ERR ... Level = 15 PQP = +1.187302 DQP = +1.289812
T00 ERR ... Level = 16 PQP = +1.933789 DQP = +1.947619
T00 ERR ... 2026-5-15 13:21:3 Diagonalized QP Hamiltonian
T00 ERR ... 2026-5-15 13:21:3 GW calculation took 0.094253074 seconds.
T00 ERR ... 2026-5-15 13:21:3 Setup Full triplet hamiltonian
T00 ERR ... 2026-5-15 13:21:3 Davidson Solver using 2 threads.
T00 ERR ... 2026-5-15 13:21:3 Tolerance : 0.0001
T00 ERR ... 2026-5-15 13:21:3 DPR Correction
T00 ERR ... 2026-5-15 13:21:3 Matrix size : 120x120
T00 ERR ... 2026-5-15 13:21:3 iter Search Space Norm
T00 ERR ... 2026-5-15 13:21:3 0 40 9.00e-02 0.00% converged
T00 ERR ... 2026-5-15 13:21:3 1 55 8.78e-03 0.00% converged
T00 ERR ... 2026-5-15 13:21:3 2 70 2.10e-04 60.00% converged
T00 ERR ... 2026-5-15 13:21:3 3 75 2.48e-05 100.00% converged
T00 ERR ... 2026-5-15 13:21:3 Davidson converged after 3 iterations.
T00 ERR ... 2026-5-15 13:21:3-----------------------------------
T00 ERR ... 2026-5-15 13:21:3- Davidson ran for 0.012808051secs.
T00 ERR ... 2026-5-15 13:21:3-----------------------------------
T00 ERR ... 2026-5-15 13:21:3 Solved BSE for triplets
T00 ERR ... ====== triplet energies (eV) ======
T00 ERR ... T = 1 Omega = +11.590342486186 eV lamdba = +106.99 nm <FT> = +22.7895 <K_d> = -11.1992
T00 ERR ...
T00 ERR ... T = 2 Omega = +11.768427548925 eV lamdba = +105.37 nm <FT> = +22.9507 <K_d> = -11.1822
T00 ERR ...
T00 ERR ... T = 3 Omega = +11.827129101358 eV lamdba = +104.84 nm <FT> = +22.4839 <K_d> = -10.6567
T00 ERR ...
T00 ERR ... T = 4 Omega = +11.875165097156 eV lamdba = +104.42 nm <FT> = +22.4498 <K_d> = -10.5747
T00 ERR ...
T00 ERR ... T = 5 Omega = +13.656600996540 eV lamdba = +90.80 nm <FT> = +22.2470 <K_d> = -8.5904
T00 ERR ...
T00 ERR ... T = 6 Omega = +13.750225231286 eV lamdba = +90.18 nm <FT> = +22.2953 <K_d> = -8.5451
T00 ERR ...
T00 ERR ... T = 7 Omega = +13.943340105201 eV lamdba = +88.93 nm <FT> = +22.3953 <K_d> = -8.4519
T00 ERR ...
T00 ERR ... T = 8 Omega = +14.129615131553 eV lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017
T00 ERR ... HOMO-0 -> LUMO+1 : 72.0%
T00 ERR ...
T00 ERR ... T = 9 Omega = +14.226397777709 eV lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154
T00 ERR ...
T00 ERR ... T = 10 Omega = +14.374734316799 eV lamdba = +86.26 nm <FT> = +22.8660 <K_d> = -8.4913
T00 ERR ... HOMO-2 -> LUMO+2 : 56.0%
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:3 Setup Full singlet hamiltonian
T00 ERR ... 2026-5-15 13:21:3 Davidson Solver using 2 threads.
T00 ERR ... 2026-5-15 13:21:3 Tolerance : 0.0001
T00 ERR ... 2026-5-15 13:21:3 DPR Correction
T00 ERR ... 2026-5-15 13:21:3 Matrix size : 120x120
T00 ERR ... 2026-5-15 13:21:3 iter Search Space Norm
T00 ERR ... 2026-5-15 13:21:3 0 40 1.14e-01 0.00% converged
T00 ERR ... 2026-5-15 13:21:3 1 55 4.92e-03 0.00% converged
T00 ERR ... 2026-5-15 13:21:3 2 70 1.09e-04 80.00% converged
T00 ERR ... 2026-5-15 13:21:3 3 77 2.95e-05 100.00% converged
T00 ERR ... 2026-5-15 13:21:3 Davidson converged after 3 iterations.
T00 ERR ... 2026-5-15 13:21:3-----------------------------------
T00 ERR ... 2026-5-15 13:21:3- Davidson ran for 0.013996742secs.
T00 ERR ... 2026-5-15 13:21:3-----------------------------------
T00 ERR ... 2026-5-15 13:21:3 Solved BSE for singlets
T00 ERR ... ====== singlet energies (eV) ======
T00 ERR ... S = 1 Omega = +13.838532688609 eV lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5303 dy = +0.4088 dz = -0.3396 |d|^2 = +0.5637 f = +0.1911
T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%
T00 ERR ...
T00 ERR ... S = 2 Omega = +13.899905487563 eV lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1894 dy = +0.6257 dz = +0.4730 |d|^2 = +0.6512 f = +0.2218
T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%
T00 ERR ...
T00 ERR ... S = 3 Omega = +13.966259571015 eV lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1860 <K_d> = -8.5771
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3192 dz = +0.6420 |d|^2 = +0.9015 f = +0.3085
T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%
T00 ERR ...
T00 ERR ... S = 4 Omega = +14.551129110648 eV lamdba = +85.22 nm <FT> = +22.7162 <K_x> = +0.3388 <K_d> = -8.5038
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1704 dy = +0.0703 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128
T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%
T00 ERR ...
T00 ERR ... S = 5 Omega = +14.601159472957 eV lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3233 <K_d> = -8.5043
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0459 dy = +0.1296 dz = +0.2161 |d|^2 = +0.0656 f = +0.0235
T00 ERR ... HOMO-1 -> LUMO+1 : 60.6%
T00 ERR ...
T00 ERR ... S = 6 Omega = +14.637525400806 eV lamdba = +84.71 nm <FT> = +22.8481 <K_x> = +0.2777 <K_d> = -8.4883
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1206 dy = -0.0281 dz = +0.0820 |d|^2 = +0.0221 f = +0.0079
T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%
T00 ERR ...
T00 ERR ... S = 7 Omega = +14.990797104589 eV lamdba = +82.72 nm <FT> = +22.8544 <K_x> = +0.7065 <K_d> = -8.5701
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0540 dy = +0.0879 dz = +0.0594 |d|^2 = +0.0142 f = +0.0052
T00 ERR ...
T00 ERR ... S = 8 Omega = +15.014812851380 eV lamdba = +82.59 nm <FT> = +22.9068 <K_x> = +0.6670 <K_d> = -8.5591
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0178 dy = -0.0439 dz = +0.0304 |d|^2 = +0.0032 f = +0.0012
T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%
T00 ERR ...
T00 ERR ... S = 9 Omega = +15.999020028292 eV lamdba = +77.50 nm <FT> = +23.1682 <K_x> = +2.1886 <K_d> = -9.3578
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8939 dy = +0.8747 dz = -0.5875 |d|^2 = +1.9094 f = +0.7484
T00 ERR ... HOMO-2 -> LUMO+1 : 60.5%
T00 ERR ...
T00 ERR ... S = 10 Omega = +16.031833100141 eV lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2798 <K_d> = -9.4731
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4422 dy = -1.0820 dz = -0.8249 |d|^2 = +2.0467 f = +0.8039
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:3 BSE calculation took 0.029474692 seconds.
T00 ERR ... 2026-5-15 13:21:3 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2026-5-15 13:21:3 Evaluating polarregion 1
T00 ERR ... 2026-5-15 13:21:3 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-5-15 13:21:3 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-5-15 13:21:3 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-5-15 13:21:3 CG: #iterations: 1, estimated error: 2.19043855943e-05
T00 ERR ... Total static energy [hrt]= 0.0009102654542
T00 ERR ... Total polar energy [hrt]= 0.0008146601573
T00 ERR ... Total energy [hrt]= 0.001724925612
T00 ERR ... 2026-5-15 13:21:3 Evaluating staticregion 2
T00 ERR ... 2026-5-15 13:21:3 Writing checkpoint to checkpoint_iter_10.hdf5
T00 ERR ... Region:qmregion 0 is not converged deltaE=4.668123026e-07 RMS Dmat=6.398315001e-05 MaxDmat=0.0003683919517
T00 ERR ... 2026-5-15 13:21:3 Region:polarregion 1 is converged deltaE=6.681861763e-07
T00 ERR ... 2026-5-15 13:21:3 --Total Energy all regions -39.72067586
T00 ERR ... 2026-5-15 13:21:3 --Inter Region SCF Iteration 11 of 50
T00 ERR ... 2026-5-15 13:21:3 Evaluating qmregion 0
T00 ERR ... 2026-5-15 13:21:3 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-5-15 13:21:3 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-5-15 13:21:3 Using 2 threads
T00 ERR ... 2026-5-15 13:21:3 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +30.3000 +1.2704 +5.5205
T00 ERR ... H +31.2392 +1.4802 +6.0301
T00 ERR ... H +30.4910 +0.6554 +4.6433
T00 ERR ... H +29.8500 +2.2100 +5.2100
T00 ERR ... H +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-5-15 13:21:3 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-5-15 13:21:3 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-5-15 13:21:3 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-5-15 13:21:3 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-5-15 13:21:3 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2026-5-15 13:21:3 Convergence Options:
T00 ERR ... Delta E [Ha]: 1e-07
T00 ERR ... DIIS max error: 1e-07
T00 ERR ... DIIS histlength: 20
T00 ERR ... ADIIS start: 0.8
T00 ERR ... DIIS start: 0.002
T00 ERR ... Deleting oldest element from DIIS hist
T00 ERR ... Levelshift[Ha]: 0
T00 ERR ... Levelshift end: 0.2
T00 ERR ... Mixing Parameter alpha: 0.7
T00 ERR ... 2026-5-15 13:21:3 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-5-15 13:21:3 Constructed independent particle hamiltonian
T00 ERR ... 2026-5-15 13:21:3 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-5-15 13:21:3 1350 External sites
T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0]
T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060
T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001
T00 ERR ... H +65.3194 +7.4736 +9.6186 +0.0822 +0.0038 -0.0009 -0.0023
T00 ERR ... H +63.1170 +9.8077 +10.6203 +0.0817 +0.0015 +0.0014 +0.0010
T00 ERR ... H +64.7422 +7.9557 +12.9068 +0.0819 +0.0043 +0.0033 -0.0007
T00 ERR ... C +63.9128 -0.3996 +22.8673 -0.3282 -0.0029 +0.0014 +0.0052
T00 ERR ... H +63.0449 -1.1731 +21.1692 +0.0824 -0.0001 -0.0006 +0.0015
T00 ERR ... H +62.7676 +1.1530 +23.5795 +0.0822 -0.0015 +0.0049 +0.0022
T00 ERR ... H +64.0430 -1.8922 +24.2830 +0.0817 +0.0010 -0.0004 -0.0009
T00 ERR ... H +65.8004 +0.2810 +22.4122 +0.0819 -0.0036 -0.0009 +0.0017
T00 ERR ... C +61.7182 -0.4374 -3.3115 -0.3282 -0.0002 -0.0018 +0.0010
T00 ERR ... H +60.6600 -1.0798 -4.9554 +0.0824 +0.0011 +0.0014 +0.0012
T00 ERR ... H +63.3309 +0.6815 -3.9252 +0.0822 -0.0014 -0.0019 -0.0006
T00 ERR ... H +62.3800 -2.0623 -2.2148 +0.0817 +0.0010 -0.0019 +0.0013
T00 ERR ... H +60.5092 +0.7345 -2.1392 +0.0819 -0.0027 -0.0035 -0.0019
T00 ERR ... C +62.0402 +12.7739 +4.5175 -0.3282 +0.0027 +0.0004 +0.0017
T00 ERR ... H +60.1049 +13.3052 +4.0622 +0.0824 +0.0002 -0.0013 -0.0010
T00 ERR ... H +62.0812 +11.8167 +6.3372 +0.0822 +0.0006 -0.0022 -0.0015
T00 ERR ... H +63.2115 +14.4753 +4.6109 +0.0817 +0.0028 +0.0023 +0.0014
T00 ERR ... H +62.7769 +11.5084 +3.0803 +0.0819 -0.0003 -0.0009 +0.0006
T00 ERR ... C +60.6789 +14.3239 +12.6808 -0.3282 -0.0020 +0.0028 +0.0014
T00 ERR ... H +61.0756 +13.9461 +10.6972 +0.0824 -0.0038 +0.0040 -0.0004
T00 ERR ... H +61.0224 +16.3108 +13.0851 +0.0822 -0.0001 +0.0006 +0.0033
T00 ERR ... H +58.7327 +13.8328 +13.0580 +0.0817 +0.0007 -0.0002 +0.0003
T00 ERR ... H +61.9074 +13.1525 +13.8517 +0.0819 -0.0006 -0.0006 +0.0035
T00 ERR ... C +68.7870 +4.1961 +17.9521 -0.3282 +0.0049 +0.0003 +0.0063
T00 ERR ... H +68.2015 +2.4962 +18.9532 +0.0824 +0.0001 -0.0005 -0.0013
T00 ERR ... H +67.2445 +4.8625 +16.7665 +0.0822 +0.0015 -0.0030 +0.0028
T00 ERR ... H +70.4303 +3.7606 +16.7997 +0.0817 -0.0007 +0.0010 +0.0004
T00 ERR ... H +69.2964 +5.6503 +19.3130 +0.0819 +0.0011 +0.0009 +0.0055
T00 ERR ... C +54.0832 +4.4983 +27.1938 -0.3282 -0.0007 -0.0025 -0.0012
T00 ERR ... H +53.5372 +6.4564 +27.5139 +0.0824 -0.0012 -0.0015 +0.0002
T00 ERR ... H +52.9768 +3.2670 +28.4141 +0.0822 -0.0007 -0.0015 +0.0003
T00 ERR ... H +53.7249 +4.0062 +25.2278 +0.0817 +0.0021 -0.0009 +0.0002
T00 ERR ... H +56.0682 +4.2330 +27.6278 +0.0819 -0.0032 +0.0014 -0.0015
T00 ERR ... C +63.8174 +6.3112 -1.0788 -0.3282 -0.0007 -0.0003 -0.0004
T00 ERR ... H +65.2393 +6.4796 +0.3993 +0.0824 -0.0003 -0.0010 +0.0014
T00 ERR ... H +62.4364 +4.8836 -0.5459 +0.0822 +0.0020 +0.0009 -0.0008
T00 ERR ... H +64.7422 +5.7637 -2.8384 +0.0817 -0.0005 +0.0027 +0.0002
T00 ERR ... H +62.8903 +8.1258 -1.3455 +0.0819 -0.0006 -0.0016 -0.0037
T00 ERR ... C +64.1752 +19.2751 +7.8615 -0.3282 +0.0049 -0.0000 +0.0006
T00 ERR ... H +62.9276 +19.0860 +6.2359 +0.0824 -0.0011 +0.0004 +0.0021
T00 ERR ... H +63.4396 +18.1623 +9.4267 +0.0822 +0.0013 -0.0002 -0.0003
T00 ERR ... H +66.0461 +18.6138 +7.3699 +0.0817 +0.0012 -0.0009 -0.0001
T00 ERR ... H +64.2509 +21.2405 +8.4282 +0.0819 +0.0017 +0.0008 -0.0004
T00 ERR ... C +61.3975 +17.7254 +18.4625 -0.3282 +0.0021 -0.0003 +0.0025
T00 ERR ... H +60.9990 +19.0346 +16.9256 +0.0824 -0.0004 +0.0012 +0.0002
T00 ERR ... H +61.0958 +18.6680 +20.2653 +0.0822 +0.0001 +0.0000 +0.0003
T00 ERR ... H +60.1502 +16.1005 +18.3303 +0.0817 +0.0028 +0.0005 -0.0006
T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014
T00 ERR ... ... (1300 sites not displayed)
T00 ERR ... 2026-5-15 13:21:4 Filled DFT external multipole potential matrix
T00 ERR ... 2026-5-15 13:21:4 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-5-15 13:21:4 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-5-15 13:21:4 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-5-15 13:21:4 Setup Initial Guess using: atom
T00 ERR ... 2026-5-15 13:21:4 Calculating atom density for C
T00 ERR ... 2026-5-15 13:21:4 Calculating atom density for H
T00 ERR ... 2026-5-15 13:21:4 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:4 Iteration 1 of 100
T00 ERR ... 2026-5-15 13:21:4 Total Energy -40.1608976311
T00 ERR ... 2026-5-15 13:21:4 DIIs error 0.21258781034
T00 ERR ... 2026-5-15 13:21:4 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:4 Iteration 2 of 100
T00 ERR ... 2026-5-15 13:21:4 Total Energy -40.1902772333
T00 ERR ... 2026-5-15 13:21:4 DIIs error 0.126245496778
T00 ERR ... 2026-5-15 13:21:4 Delta Etot -0.0293796022278
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:4 Iteration 3 of 100
T00 ERR ... 2026-5-15 13:21:5 Total Energy -40.2038182816
T00 ERR ... 2026-5-15 13:21:5 DIIs error 0.0787234341979
T00 ERR ... 2026-5-15 13:21:5 Delta Etot -0.0135410482999
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:5 Iteration 4 of 100
T00 ERR ... 2026-5-15 13:21:5 Total Energy -40.2291462648
T00 ERR ... 2026-5-15 13:21:5 DIIs error 0.0267008280005
T00 ERR ... 2026-5-15 13:21:5 Delta Etot -0.0253279831689
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:5 Iteration 5 of 100
T00 ERR ... 2026-5-15 13:21:5 Total Energy -40.2290611936
T00 ERR ... 2026-5-15 13:21:5 DIIs error 0.0279575024326
T00 ERR ... 2026-5-15 13:21:5 Delta Etot 8.50711782832e-05
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:5 Iteration 6 of 100
T00 ERR ... 2026-5-15 13:21:5 Total Energy -40.2309557911
T00 ERR ... 2026-5-15 13:21:5 DIIs error 0.00027830183861
T00 ERR ... 2026-5-15 13:21:5 Delta Etot -0.00189459748657
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:5 Iteration 7 of 100
T00 ERR ... 2026-5-15 13:21:5 Total Energy -40.23095599
T00 ERR ... 2026-5-15 13:21:5 DIIs error 1.63917062602e-05
T00 ERR ... 2026-5-15 13:21:5 Delta Etot -1.98917646799e-07
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:5 Iteration 8 of 100
T00 ERR ... 2026-5-15 13:21:5 Total Energy -40.2309559901
T00 ERR ... 2026-5-15 13:21:5 DIIs error 8.5988025216e-06
T00 ERR ... 2026-5-15 13:21:5 Delta Etot -9.12763198357e-11
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:5 Iteration 9 of 100
T00 ERR ... 2026-5-15 13:21:5 Total Energy -40.2309559903
T00 ERR ... 2026-5-15 13:21:5 DIIs error 3.0284398452e-06
T00 ERR ... 2026-5-15 13:21:5 Delta Etot -2.30265584378e-10
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:5 Iteration 10 of 100
T00 ERR ... 2026-5-15 13:21:5 Total Energy -40.2309559904
T00 ERR ... 2026-5-15 13:21:5 DIIs error 7.45011397349e-07
T00 ERR ... 2026-5-15 13:21:5 Delta Etot -3.3878677641e-11
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:5 Iteration 11 of 100
T00 ERR ... 2026-5-15 13:21:5 Total Energy -40.2309559904
T00 ERR ... 2026-5-15 13:21:5 DIIs error 1.19615796425e-08
T00 ERR ... 2026-5-15 13:21:5 Delta Etot -2.04636307899e-12
T00 ERR ... 2026-5-15 13:21:5 Total Energy has converged to -2.04636308e-12[Ha] after 11 iterations. DIIS error is converged up to 1.19615796e-08
T00 ERR ... 2026-5-15 13:21:5 Final Single Point Energy -40.2309559904 Ha
T00 ERR ... 2026-5-15 13:21:5 Final Local Exc contribution -5.18429663126 Ha
T00 ERR ... 2026-5-15 13:21:5 Final Non Local Ex contribution -1.63926628925 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -10.1479483335
T00 ERR ... 1 2 -0.7122265038
T00 ERR ... 2 2 -0.4030285591
T00 ERR ... 3 2 -0.4013497551
T00 ERR ... 4 2 -0.3991081355
T00 ERR ... 5 0 +0.1607308267
T00 ERR ... 6 0 +0.2030118301
T00 ERR ... 7 0 +0.2081610131
T00 ERR ... 8 0 +0.2102901233
T00 ERR ... 9 0 +0.7241156252
T00 ERR ... 10 0 +0.7253274107
T00 ERR ... 11 0 +0.7278607714
T00 ERR ... 12 0 +1.0556243618
T00 ERR ... 13 0 +1.0853999400
T00 ERR ... 14 0 +1.0904262528
T00 ERR ... 15 0 +1.0921196196
T00 ERR ... 16 0 +1.7121081853
T00 ERR ... 2026-5-15 13:21:5 Electric Dipole is[e*bohr]:
dx=0.0194037709506
dy=0.0353607344333
dz=-0.0143022263331
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-5-15 13:21:5 DFT calculation took 1.600792284 seconds.
T00 ERR ... 2026-5-15 13:21:5 RPA level range [0:16]
T00 ERR ... 2026-5-15 13:21:5 GW level range [0:16]
T00 ERR ... 2026-5-15 13:21:5 BSE level range occ[0:4] virt[5:16]
T00 ERR ... BSE type: full
T00 ERR ... 2026-5-15 13:21:5 BSE Hamiltonian has size 120x120
T00 ERR ... BSE without Hqp offdiagonal elements
T00 ERR ... Running GW as: G0W0
T00 ERR ... qp_sc_limit [Hartree]: 1e-05
T00 ERR ... Tasks:
T00 ERR ... GW
T00 ERR ... singlets
T00 ERR ... triplets
T00 ERR ... Sigma integration: ppm
T00 ERR ... eta: 0.001
T00 ERR ... QP solver: grid
T00 ERR ... QP full window half-width: 0.75
T00 ERR ... QP dense spacing: 0.002
T00 ERR ... QP adaptive shell width: 0.025
T00 ERR ... QP adaptive shell count: 0
T00 ERR ... QP root finder: bisection
T00 ERR ... 2026-5-15 13:21:5 Using 2 threads
T00 ERR ... 2026-5-15 13:21:5 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-5-15 13:21:5 Molecule Coordinates [A]
T00 ERR ... 0 C 30.3000 1.2704 5.5205
T00 ERR ... 1 H 31.2392 1.4802 6.0301
T00 ERR ... 2 H 30.4910 0.6554 4.6433
T00 ERR ... 3 H 29.8500 2.2100 5.2100
T00 ERR ... 4 H 29.6200 0.7500 6.2000
T00 ERR ... 2026-5-15 13:21:5 DFT data was created by xtp
T00 ERR ... 2026-5-15 13:21:5 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-5-15 13:21:5 Filled DFT Basis of size 17
T00 ERR ... 2026-5-15 13:21:5 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-5-15 13:21:5 Filled Auxbasis of size 104
T00 ERR ... 2026-5-15 13:21:5 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-5-15 13:21:5 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-5-15 13:21:5 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-5-15 13:21:5 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-5-15 13:21:5 Calculated exchange-correlation expectation values
T00 ERR ... 2026-5-15 13:21:5 Calculated Hartree exchange contribution
T00 ERR ... 2026-5-15 13:21:5 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ... DeltaHLGap = +0.215514 Hartree
T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
T00 ERR ... Level = 1 DFT = -0.7122 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8241
T00 ERR ... Level = 2 DFT = -0.4030 VXC = -0.3959 S-X = -0.5286 S-C = +0.0324 GWA = -0.5033
T00 ERR ... Level = 3 DFT = -0.4013 VXC = -0.3967 S-X = -0.5298 S-C = +0.0328 GWA = -0.5015
T00 ERR ... HOMO = 4 DFT = -0.3991 VXC = -0.3970 S-X = -0.5300 S-C = +0.0329 GWA = -0.4992
T00 ERR ... LUMO = 5 DFT = +0.1607 VXC = -0.2418 S-X = -0.1018 S-C = -0.0246 GWA = +0.2761
T00 ERR ... Level = 6 DFT = +0.2030 VXC = -0.2616 S-X = -0.1101 S-C = -0.0238 GWA = +0.3308
T00 ERR ... Level = 7 DFT = +0.2082 VXC = -0.2612 S-X = -0.1097 S-C = -0.0239 GWA = +0.3358
T00 ERR ... Level = 8 DFT = +0.2103 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3379
T00 ERR ... Level = 9 DFT = +0.7241 VXC = -0.3183 S-X = -0.1082 S-C = -0.0636 GWA = +0.8706
T00 ERR ... Level = 10 DFT = +0.7253 VXC = -0.3182 S-X = -0.1080 S-C = -0.0638 GWA = +0.8718
T00 ERR ... Level = 11 DFT = +0.7279 VXC = -0.3177 S-X = -0.1073 S-C = -0.0643 GWA = +0.8740
T00 ERR ... Level = 12 DFT = +1.0556 VXC = -0.4047 S-X = -0.1334 S-C = -0.0323 GWA = +1.2946
T00 ERR ... Level = 13 DFT = +1.0854 VXC = -0.3963 S-X = -0.1274 S-C = -0.1740 GWA = +1.1803
T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857
T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873
T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
T00 ERR ... 2026-5-15 13:21:5 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-5-15 13:21:5 Full quasiparticle Hamiltonian
T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ... Level = 0 PQP = -10.550594 DQP = -10.550779
T00 ERR ... Level = 1 PQP = -0.824113 DQP = -0.824558
T00 ERR ... Level = 2 PQP = -0.503319 DQP = -0.503596
T00 ERR ... Level = 3 PQP = -0.501549 DQP = -0.501756
T00 ERR ... HOMO = 4 PQP = -0.499250 DQP = -0.499441
T00 ERR ... LUMO = 5 PQP = +0.276103 DQP = +0.267905
T00 ERR ... Level = 6 PQP = +0.330781 DQP = +0.328894
T00 ERR ... Level = 7 PQP = +0.335774 DQP = +0.334345
T00 ERR ... Level = 8 PQP = +0.337931 DQP = +0.336526
T00 ERR ... Level = 9 PQP = +0.870622 DQP = +0.868942
T00 ERR ... Level = 10 PQP = +0.871774 DQP = +0.869913
T00 ERR ... Level = 11 PQP = +0.873966 DQP = +0.871691
T00 ERR ... Level = 12 PQP = +1.294582 DQP = +1.183177
T00 ERR ... Level = 13 PQP = +1.180305 DQP = +1.189616
T00 ERR ... Level = 14 PQP = +1.185721 DQP = +1.191517
T00 ERR ... Level = 15 PQP = +1.187303 DQP = +1.289812
T00 ERR ... Level = 16 PQP = +1.933789 DQP = +1.947620
T00 ERR ... 2026-5-15 13:21:5 Diagonalized QP Hamiltonian
T00 ERR ... 2026-5-15 13:21:5 GW calculation took 0.094695463 seconds.
T00 ERR ... 2026-5-15 13:21:5 Setup Full triplet hamiltonian
T00 ERR ... 2026-5-15 13:21:5 Davidson Solver using 2 threads.
T00 ERR ... 2026-5-15 13:21:5 Tolerance : 0.0001
T00 ERR ... 2026-5-15 13:21:5 DPR Correction
T00 ERR ... 2026-5-15 13:21:5 Matrix size : 120x120
T00 ERR ... 2026-5-15 13:21:5 iter Search Space Norm
T00 ERR ... 2026-5-15 13:21:5 0 40 9.00e-02 0.00% converged
T00 ERR ... 2026-5-15 13:21:5 1 55 8.78e-03 0.00% converged
T00 ERR ... 2026-5-15 13:21:5 2 70 2.10e-04 60.00% converged
T00 ERR ... 2026-5-15 13:21:5 3 75 2.48e-05 100.00% converged
T00 ERR ... 2026-5-15 13:21:5 Davidson converged after 3 iterations.
T00 ERR ... 2026-5-15 13:21:5-----------------------------------
T00 ERR ... 2026-5-15 13:21:5- Davidson ran for 0.013786918secs.
T00 ERR ... 2026-5-15 13:21:5-----------------------------------
T00 ERR ... 2026-5-15 13:21:5 Solved BSE for triplets
T00 ERR ... ====== triplet energies (eV) ======
T00 ERR ... T = 1 Omega = +11.590310501180 eV lamdba = +106.99 nm <FT> = +22.7894 <K_d> = -11.1991
T00 ERR ...
T00 ERR ... T = 2 Omega = +11.768438424989 eV lamdba = +105.37 nm <FT> = +22.9507 <K_d> = -11.1822
T00 ERR ...
T00 ERR ... T = 3 Omega = +11.827161450516 eV lamdba = +104.84 nm <FT> = +22.4840 <K_d> = -10.6569
T00 ERR ...
T00 ERR ... T = 4 Omega = +11.875157319798 eV lamdba = +104.42 nm <FT> = +22.4497 <K_d> = -10.5746
T00 ERR ...
T00 ERR ... T = 5 Omega = +13.656575815372 eV lamdba = +90.80 nm <FT> = +22.2469 <K_d> = -8.5904
T00 ERR ...
T00 ERR ... T = 6 Omega = +13.750188417306 eV lamdba = +90.18 nm <FT> = +22.2953 <K_d> = -8.5451
T00 ERR ...
T00 ERR ... T = 7 Omega = +13.943370714265 eV lamdba = +88.93 nm <FT> = +22.3953 <K_d> = -8.4519
T00 ERR ...
T00 ERR ... T = 8 Omega = +14.129605499194 eV lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017
T00 ERR ... HOMO-0 -> LUMO+1 : 72.0%
T00 ERR ...
T00 ERR ... T = 9 Omega = +14.226407521817 eV lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154
T00 ERR ...
T00 ERR ... T = 10 Omega = +14.374757511553 eV lamdba = +86.26 nm <FT> = +22.8660 <K_d> = -8.4913
T00 ERR ... HOMO-2 -> LUMO+2 : 56.0%
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:5 Setup Full singlet hamiltonian
T00 ERR ... 2026-5-15 13:21:5 Davidson Solver using 2 threads.
T00 ERR ... 2026-5-15 13:21:5 Tolerance : 0.0001
T00 ERR ... 2026-5-15 13:21:5 DPR Correction
T00 ERR ... 2026-5-15 13:21:5 Matrix size : 120x120
T00 ERR ... 2026-5-15 13:21:5 iter Search Space Norm
T00 ERR ... 2026-5-15 13:21:5 0 40 1.14e-01 0.00% converged
T00 ERR ... 2026-5-15 13:21:5 1 55 4.92e-03 0.00% converged
T00 ERR ... 2026-5-15 13:21:5 2 70 1.09e-04 80.00% converged
T00 ERR ... 2026-5-15 13:21:5 3 77 2.95e-05 100.00% converged
T00 ERR ... 2026-5-15 13:21:5 Davidson converged after 3 iterations.
T00 ERR ... 2026-5-15 13:21:5-----------------------------------
T00 ERR ... 2026-5-15 13:21:5- Davidson ran for 0.013924135secs.
T00 ERR ... 2026-5-15 13:21:5-----------------------------------
T00 ERR ... 2026-5-15 13:21:5 Solved BSE for singlets
T00 ERR ... ====== singlet energies (eV) ======
T00 ERR ... S = 1 Omega = +13.838519297899 eV lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5303 dy = -0.4087 dz = +0.3397 |d|^2 = +0.5636 f = +0.1911
T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%
T00 ERR ...
T00 ERR ... S = 2 Omega = +13.899889533206 eV lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1893 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6512 f = +0.2217
T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%
T00 ERR ...
T00 ERR ... S = 3 Omega = +13.966270126148 eV lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1861 <K_d> = -8.5771
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3193 dz = +0.6420 |d|^2 = +0.9016 f = +0.3085
T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%
T00 ERR ...
T00 ERR ... S = 4 Omega = +14.551119473079 eV lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128
T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%
T00 ERR ...
T00 ERR ... S = 5 Omega = +14.601158487069 eV lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3233 <K_d> = -8.5043
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0459 dy = -0.1296 dz = -0.2162 |d|^2 = +0.0656 f = +0.0235
T00 ERR ... HOMO-1 -> LUMO+1 : 60.6%
T00 ERR ...
T00 ERR ... S = 6 Omega = +14.637536551794 eV lamdba = +84.71 nm <FT> = +22.8482 <K_x> = +0.2777 <K_d> = -8.4883
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1207 dy = +0.0281 dz = -0.0820 |d|^2 = +0.0221 f = +0.0079
T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%
T00 ERR ...
T00 ERR ... S = 7 Omega = +14.990804239197 eV lamdba = +82.72 nm <FT> = +22.8544 <K_x> = +0.7065 <K_d> = -8.5701
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052
T00 ERR ...
T00 ERR ... S = 8 Omega = +15.014823978564 eV lamdba = +82.59 nm <FT> = +22.9069 <K_x> = +0.6670 <K_d> = -8.5590
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0178 dy = +0.0439 dz = -0.0303 |d|^2 = +0.0032 f = +0.0012
T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%
T00 ERR ...
T00 ERR ... S = 9 Omega = +15.999017137286 eV lamdba = +77.50 nm <FT> = +23.1682 <K_x> = +2.1885 <K_d> = -9.3577
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8939 dy = -0.8747 dz = +0.5876 |d|^2 = +1.9093 f = +0.7484
T00 ERR ... HOMO-2 -> LUMO+1 : 60.5%
T00 ERR ...
T00 ERR ... S = 10 Omega = +16.031834987905 eV lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2798 <K_d> = -9.4731
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4424 dy = -1.0821 dz = -0.8247 |d|^2 = +2.0467 f = +0.8039
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:5 BSE calculation took 0.030332892 seconds.
T00 ERR ... 2026-5-15 13:21:5 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2026-5-15 13:21:5 Evaluating polarregion 1
T00 ERR ... 2026-5-15 13:21:5 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-5-15 13:21:6 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-5-15 13:21:6 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-5-15 13:21:6 CG: #iterations: 1, estimated error: 1.07616225398e-05
T00 ERR ... Total static energy [hrt]= 0.0009102654542
T00 ERR ... Total polar energy [hrt]= 0.0008149788906
T00 ERR ... Total energy [hrt]= 0.001725244345
T00 ERR ... 2026-5-15 13:21:6 Evaluating staticregion 2
T00 ERR ... 2026-5-15 13:21:6 Writing checkpoint to checkpoint_iter_11.hdf5
T00 ERR ... Region:qmregion 0 is not converged deltaE=1.004967935e-06 RMS Dmat=3.093818892e-05 MaxDmat=0.0001782044042
T00 ERR ... 2026-5-15 13:21:6 Region:polarregion 1 is converged deltaE=3.187332641e-07
T00 ERR ... 2026-5-15 13:21:6 --Total Energy all regions -39.72067454
T00 ERR ... 2026-5-15 13:21:6 --Inter Region SCF Iteration 12 of 50
T00 ERR ... 2026-5-15 13:21:6 Evaluating qmregion 0
T00 ERR ... 2026-5-15 13:21:6 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-5-15 13:21:6 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-5-15 13:21:6 Using 2 threads
T00 ERR ... 2026-5-15 13:21:6 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +30.3000 +1.2704 +5.5205
T00 ERR ... H +31.2392 +1.4802 +6.0301
T00 ERR ... H +30.4910 +0.6554 +4.6433
T00 ERR ... H +29.8500 +2.2100 +5.2100
T00 ERR ... H +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-5-15 13:21:6 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-5-15 13:21:6 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-5-15 13:21:6 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-5-15 13:21:6 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-5-15 13:21:6 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2026-5-15 13:21:6 Convergence Options:
T00 ERR ... Delta E [Ha]: 1e-07
T00 ERR ... DIIS max error: 1e-07
T00 ERR ... DIIS histlength: 20
T00 ERR ... ADIIS start: 0.8
T00 ERR ... DIIS start: 0.002
T00 ERR ... Deleting oldest element from DIIS hist
T00 ERR ... Levelshift[Ha]: 0
T00 ERR ... Levelshift end: 0.2
T00 ERR ... Mixing Parameter alpha: 0.7
T00 ERR ... 2026-5-15 13:21:6 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-5-15 13:21:6 Constructed independent particle hamiltonian
T00 ERR ... 2026-5-15 13:21:6 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-5-15 13:21:6 1350 External sites
T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0]
T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060
T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001
T00 ERR ... H +65.3194 +7.4736 +9.6186 +0.0822 +0.0038 -0.0009 -0.0023
T00 ERR ... H +63.1170 +9.8077 +10.6203 +0.0817 +0.0015 +0.0014 +0.0010
T00 ERR ... H +64.7422 +7.9557 +12.9068 +0.0819 +0.0043 +0.0033 -0.0007
T00 ERR ... C +63.9128 -0.3996 +22.8673 -0.3282 -0.0029 +0.0014 +0.0052
T00 ERR ... H +63.0449 -1.1731 +21.1692 +0.0824 -0.0001 -0.0006 +0.0015
T00 ERR ... H +62.7676 +1.1530 +23.5795 +0.0822 -0.0015 +0.0049 +0.0022
T00 ERR ... H +64.0430 -1.8922 +24.2830 +0.0817 +0.0010 -0.0004 -0.0009
T00 ERR ... H +65.8004 +0.2810 +22.4122 +0.0819 -0.0036 -0.0009 +0.0017
T00 ERR ... C +61.7182 -0.4374 -3.3115 -0.3282 -0.0002 -0.0018 +0.0010
T00 ERR ... H +60.6600 -1.0798 -4.9554 +0.0824 +0.0011 +0.0014 +0.0012
T00 ERR ... H +63.3309 +0.6815 -3.9252 +0.0822 -0.0014 -0.0019 -0.0006
T00 ERR ... H +62.3800 -2.0623 -2.2148 +0.0817 +0.0010 -0.0019 +0.0013
T00 ERR ... H +60.5092 +0.7345 -2.1392 +0.0819 -0.0027 -0.0035 -0.0019
T00 ERR ... C +62.0402 +12.7739 +4.5175 -0.3282 +0.0027 +0.0004 +0.0017
T00 ERR ... H +60.1049 +13.3052 +4.0622 +0.0824 +0.0002 -0.0013 -0.0010
T00 ERR ... H +62.0812 +11.8167 +6.3372 +0.0822 +0.0006 -0.0022 -0.0015
T00 ERR ... H +63.2115 +14.4753 +4.6109 +0.0817 +0.0028 +0.0023 +0.0014
T00 ERR ... H +62.7769 +11.5084 +3.0803 +0.0819 -0.0003 -0.0009 +0.0006
T00 ERR ... C +60.6789 +14.3239 +12.6808 -0.3282 -0.0020 +0.0028 +0.0014
T00 ERR ... H +61.0756 +13.9461 +10.6972 +0.0824 -0.0038 +0.0040 -0.0004
T00 ERR ... H +61.0224 +16.3108 +13.0851 +0.0822 -0.0001 +0.0006 +0.0033
T00 ERR ... H +58.7327 +13.8328 +13.0580 +0.0817 +0.0007 -0.0002 +0.0003
T00 ERR ... H +61.9074 +13.1525 +13.8517 +0.0819 -0.0006 -0.0006 +0.0035
T00 ERR ... C +68.7870 +4.1961 +17.9521 -0.3282 +0.0049 +0.0003 +0.0063
T00 ERR ... H +68.2015 +2.4962 +18.9532 +0.0824 +0.0001 -0.0005 -0.0013
T00 ERR ... H +67.2445 +4.8625 +16.7665 +0.0822 +0.0015 -0.0030 +0.0028
T00 ERR ... H +70.4303 +3.7606 +16.7997 +0.0817 -0.0007 +0.0010 +0.0004
T00 ERR ... H +69.2964 +5.6503 +19.3130 +0.0819 +0.0011 +0.0009 +0.0055
T00 ERR ... C +54.0832 +4.4983 +27.1938 -0.3282 -0.0007 -0.0025 -0.0012
T00 ERR ... H +53.5372 +6.4564 +27.5139 +0.0824 -0.0012 -0.0015 +0.0002
T00 ERR ... H +52.9768 +3.2670 +28.4141 +0.0822 -0.0007 -0.0015 +0.0003
T00 ERR ... H +53.7249 +4.0062 +25.2278 +0.0817 +0.0021 -0.0009 +0.0002
T00 ERR ... H +56.0682 +4.2330 +27.6278 +0.0819 -0.0032 +0.0014 -0.0015
T00 ERR ... C +63.8174 +6.3112 -1.0788 -0.3282 -0.0007 -0.0003 -0.0004
T00 ERR ... H +65.2393 +6.4796 +0.3993 +0.0824 -0.0003 -0.0010 +0.0014
T00 ERR ... H +62.4364 +4.8836 -0.5459 +0.0822 +0.0020 +0.0009 -0.0008
T00 ERR ... H +64.7422 +5.7637 -2.8384 +0.0817 -0.0005 +0.0027 +0.0002
T00 ERR ... H +62.8903 +8.1258 -1.3455 +0.0819 -0.0006 -0.0016 -0.0037
T00 ERR ... C +64.1752 +19.2751 +7.8615 -0.3282 +0.0049 -0.0000 +0.0006
T00 ERR ... H +62.9276 +19.0860 +6.2359 +0.0824 -0.0011 +0.0004 +0.0021
T00 ERR ... H +63.4396 +18.1623 +9.4267 +0.0822 +0.0013 -0.0002 -0.0003
T00 ERR ... H +66.0461 +18.6138 +7.3699 +0.0817 +0.0012 -0.0009 -0.0001
T00 ERR ... H +64.2509 +21.2405 +8.4282 +0.0819 +0.0017 +0.0008 -0.0004
T00 ERR ... C +61.3975 +17.7254 +18.4625 -0.3282 +0.0021 -0.0003 +0.0025
T00 ERR ... H +60.9990 +19.0346 +16.9256 +0.0824 -0.0004 +0.0012 +0.0002
T00 ERR ... H +61.0958 +18.6680 +20.2653 +0.0822 +0.0001 +0.0000 +0.0003
T00 ERR ... H +60.1502 +16.1005 +18.3303 +0.0817 +0.0028 +0.0005 -0.0006
T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014
T00 ERR ... ... (1300 sites not displayed)
T00 ERR ... 2026-5-15 13:21:6 Filled DFT external multipole potential matrix
T00 ERR ... 2026-5-15 13:21:6 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-5-15 13:21:6 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-5-15 13:21:6 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-5-15 13:21:6 Setup Initial Guess using: atom
T00 ERR ... 2026-5-15 13:21:6 Calculating atom density for C
T00 ERR ... 2026-5-15 13:21:6 Calculating atom density for H
T00 ERR ... 2026-5-15 13:21:7 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:7 Iteration 1 of 100
T00 ERR ... 2026-5-15 13:21:7 Total Energy -40.1608968343
T00 ERR ... 2026-5-15 13:21:7 DIIs error 0.212587809897
T00 ERR ... 2026-5-15 13:21:7 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:7 Iteration 2 of 100
T00 ERR ... 2026-5-15 13:21:7 Total Energy -40.1902764364
T00 ERR ... 2026-5-15 13:21:7 DIIs error 0.126245496761
T00 ERR ... 2026-5-15 13:21:7 Delta Etot -0.029379602056
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:7 Iteration 3 of 100
T00 ERR ... 2026-5-15 13:21:7 Total Energy -40.2038174846
T00 ERR ... 2026-5-15 13:21:7 DIIs error 0.0787234342521
T00 ERR ... 2026-5-15 13:21:7 Delta Etot -0.0135410482721
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:7 Iteration 4 of 100
T00 ERR ... 2026-5-15 13:21:7 Total Energy -40.2291454677
T00 ERR ... 2026-5-15 13:21:7 DIIs error 0.0267008182885
T00 ERR ... 2026-5-15 13:21:7 Delta Etot -0.0253279830908
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:7 Iteration 5 of 100
T00 ERR ... 2026-5-15 13:21:7 Total Energy -40.2290603966
T00 ERR ... 2026-5-15 13:21:7 DIIs error 0.0279574927746
T00 ERR ... 2026-5-15 13:21:7 Delta Etot 8.50711512186e-05
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:7 Iteration 6 of 100
T00 ERR ... 2026-5-15 13:21:7 Total Energy -40.230954994
T00 ERR ... 2026-5-15 13:21:7 DIIs error 0.000278301696933
T00 ERR ... 2026-5-15 13:21:7 Delta Etot -0.00189459746014
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:7 Iteration 7 of 100
T00 ERR ... 2026-5-15 13:21:7 Total Energy -40.2309551929
T00 ERR ... 2026-5-15 13:21:7 DIIs error 1.63915876475e-05
T00 ERR ... 2026-5-15 13:21:7 Delta Etot -1.98917518901e-07
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:7 Iteration 8 of 100
T00 ERR ... 2026-5-15 13:21:7 Total Energy -40.230955193
T00 ERR ... 2026-5-15 13:21:7 DIIs error 8.598814445e-06
T00 ERR ... 2026-5-15 13:21:7 Delta Etot -9.12336872716e-11
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:7 Iteration 9 of 100
T00 ERR ... 2026-5-15 13:21:7 Total Energy -40.2309551933
T00 ERR ... 2026-5-15 13:21:7 DIIs error 3.02871785052e-06
T00 ERR ... 2026-5-15 13:21:7 Delta Etot -2.30066632412e-10
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:7 Iteration 10 of 100
T00 ERR ... 2026-5-15 13:21:7 Total Energy -40.2309551933
T00 ERR ... 2026-5-15 13:21:7 DIIs error 7.45019419922e-07
T00 ERR ... 2026-5-15 13:21:7 Delta Etot -3.41060513165e-11
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:7 Iteration 11 of 100
T00 ERR ... 2026-5-15 13:21:7 Total Energy -40.2309551933
T00 ERR ... 2026-5-15 13:21:7 DIIs error 1.19615542918e-08
T00 ERR ... 2026-5-15 13:21:7 Delta Etot -1.98241423277e-12
T00 ERR ... 2026-5-15 13:21:7 Total Energy has converged to -1.98241423e-12[Ha] after 11 iterations. DIIS error is converged up to 1.19615543e-08
T00 ERR ... 2026-5-15 13:21:7 Final Single Point Energy -40.2309551933 Ha
T00 ERR ... 2026-5-15 13:21:7 Final Local Exc contribution -5.18429662973 Ha
T00 ERR ... 2026-5-15 13:21:7 Final Non Local Ex contribution -1.63926628873 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -10.1479482538
T00 ERR ... 1 2 -0.7122264263
T00 ERR ... 2 2 -0.4030286445
T00 ERR ... 3 2 -0.4013495582
T00 ERR ... 4 2 -0.3991080097
T00 ERR ... 5 0 +0.1607308177
T00 ERR ... 6 0 +0.2030115773
T00 ERR ... 7 0 +0.2081615163
T00 ERR ... 8 0 +0.2102902322
T00 ERR ... 9 0 +0.7241157145
T00 ERR ... 10 0 +0.7253274420
T00 ERR ... 11 0 +0.7278608828
T00 ERR ... 12 0 +1.0556243624
T00 ERR ... 13 0 +1.0853997510
T00 ERR ... 14 0 +1.0904267493
T00 ERR ... 15 0 +1.0921196491
T00 ERR ... 16 0 +1.7121082700
T00 ERR ... 2026-5-15 13:21:7 Electric Dipole is[e*bohr]:
dx=0.0194102183808
dy=0.0353614598877
dz=-0.0143032088282
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-5-15 13:21:7 DFT calculation took 1.613249454 seconds.
T00 ERR ... 2026-5-15 13:21:7 RPA level range [0:16]
T00 ERR ... 2026-5-15 13:21:7 GW level range [0:16]
T00 ERR ... 2026-5-15 13:21:7 BSE level range occ[0:4] virt[5:16]
T00 ERR ... BSE type: full
T00 ERR ... 2026-5-15 13:21:7 BSE Hamiltonian has size 120x120
T00 ERR ... BSE without Hqp offdiagonal elements
T00 ERR ... Running GW as: G0W0
T00 ERR ... qp_sc_limit [Hartree]: 1e-05
T00 ERR ... Tasks:
T00 ERR ... GW
T00 ERR ... singlets
T00 ERR ... triplets
T00 ERR ... Sigma integration: ppm
T00 ERR ... eta: 0.001
T00 ERR ... QP solver: grid
T00 ERR ... QP full window half-width: 0.75
T00 ERR ... QP dense spacing: 0.002
T00 ERR ... QP adaptive shell width: 0.025
T00 ERR ... QP adaptive shell count: 0
T00 ERR ... QP root finder: bisection
T00 ERR ... 2026-5-15 13:21:7 Using 2 threads
T00 ERR ... 2026-5-15 13:21:7 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-5-15 13:21:7 Molecule Coordinates [A]
T00 ERR ... 0 C 30.3000 1.2704 5.5205
T00 ERR ... 1 H 31.2392 1.4802 6.0301
T00 ERR ... 2 H 30.4910 0.6554 4.6433
T00 ERR ... 3 H 29.8500 2.2100 5.2100
T00 ERR ... 4 H 29.6200 0.7500 6.2000
T00 ERR ... 2026-5-15 13:21:7 DFT data was created by xtp
T00 ERR ... 2026-5-15 13:21:7 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-5-15 13:21:7 Filled DFT Basis of size 17
T00 ERR ... 2026-5-15 13:21:7 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-5-15 13:21:7 Filled Auxbasis of size 104
T00 ERR ... 2026-5-15 13:21:7 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-5-15 13:21:7 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-5-15 13:21:7 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-5-15 13:21:7 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-5-15 13:21:7 Calculated exchange-correlation expectation values
T00 ERR ... 2026-5-15 13:21:7 Calculated Hartree exchange contribution
T00 ERR ... 2026-5-15 13:21:7 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ... DeltaHLGap = +0.215514 Hartree
T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
T00 ERR ... Level = 1 DFT = -0.7122 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8241
T00 ERR ... Level = 2 DFT = -0.4030 VXC = -0.3959 S-X = -0.5286 S-C = +0.0324 GWA = -0.5033
T00 ERR ... Level = 3 DFT = -0.4013 VXC = -0.3967 S-X = -0.5298 S-C = +0.0328 GWA = -0.5015
T00 ERR ... HOMO = 4 DFT = -0.3991 VXC = -0.3970 S-X = -0.5300 S-C = +0.0329 GWA = -0.4992
T00 ERR ... LUMO = 5 DFT = +0.1607 VXC = -0.2418 S-X = -0.1018 S-C = -0.0246 GWA = +0.2761
T00 ERR ... Level = 6 DFT = +0.2030 VXC = -0.2616 S-X = -0.1101 S-C = -0.0238 GWA = +0.3308
T00 ERR ... Level = 7 DFT = +0.2082 VXC = -0.2612 S-X = -0.1097 S-C = -0.0239 GWA = +0.3358
T00 ERR ... Level = 8 DFT = +0.2103 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3379
T00 ERR ... Level = 9 DFT = +0.7241 VXC = -0.3183 S-X = -0.1082 S-C = -0.0636 GWA = +0.8706
T00 ERR ... Level = 10 DFT = +0.7253 VXC = -0.3182 S-X = -0.1080 S-C = -0.0638 GWA = +0.8718
T00 ERR ... Level = 11 DFT = +0.7279 VXC = -0.3177 S-X = -0.1073 S-C = -0.0643 GWA = +0.8740
T00 ERR ... Level = 12 DFT = +1.0556 VXC = -0.4047 S-X = -0.1334 S-C = -0.0323 GWA = +1.2946
T00 ERR ... Level = 13 DFT = +1.0854 VXC = -0.3963 S-X = -0.1274 S-C = -0.1740 GWA = +1.1803
T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857
T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873
T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
T00 ERR ... 2026-5-15 13:21:7 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-5-15 13:21:7 Full quasiparticle Hamiltonian
T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ... Level = 0 PQP = -10.550594 DQP = -10.550779
T00 ERR ... Level = 1 PQP = -0.824113 DQP = -0.824558
T00 ERR ... Level = 2 PQP = -0.503319 DQP = -0.503596
T00 ERR ... Level = 3 PQP = -0.501549 DQP = -0.501755
T00 ERR ... HOMO = 4 PQP = -0.499250 DQP = -0.499441
T00 ERR ... LUMO = 5 PQP = +0.276103 DQP = +0.267905
T00 ERR ... Level = 6 PQP = +0.330781 DQP = +0.328893
T00 ERR ... Level = 7 PQP = +0.335775 DQP = +0.334346
T00 ERR ... Level = 8 PQP = +0.337931 DQP = +0.336527
T00 ERR ... Level = 9 PQP = +0.870622 DQP = +0.868942
T00 ERR ... Level = 10 PQP = +0.871775 DQP = +0.869913
T00 ERR ... Level = 11 PQP = +0.873966 DQP = +0.871691
T00 ERR ... Level = 12 PQP = +1.294581 DQP = +1.183175
T00 ERR ... Level = 13 PQP = +1.180301 DQP = +1.189619
T00 ERR ... Level = 14 PQP = +1.185726 DQP = +1.191522
T00 ERR ... Level = 15 PQP = +1.187309 DQP = +1.289812
T00 ERR ... Level = 16 PQP = +1.933789 DQP = +1.947620
T00 ERR ... 2026-5-15 13:21:7 Diagonalized QP Hamiltonian
T00 ERR ... 2026-5-15 13:21:7 GW calculation took 0.099136959 seconds.
T00 ERR ... 2026-5-15 13:21:7 Setup Full triplet hamiltonian
T00 ERR ... 2026-5-15 13:21:7 Davidson Solver using 2 threads.
T00 ERR ... 2026-5-15 13:21:7 Tolerance : 0.0001
T00 ERR ... 2026-5-15 13:21:7 DPR Correction
T00 ERR ... 2026-5-15 13:21:7 Matrix size : 120x120
T00 ERR ... 2026-5-15 13:21:7 iter Search Space Norm
T00 ERR ... 2026-5-15 13:21:7 0 40 9.00e-02 0.00% converged
T00 ERR ... 2026-5-15 13:21:7 1 55 8.78e-03 0.00% converged
T00 ERR ... 2026-5-15 13:21:7 2 70 2.10e-04 60.00% converged
T00 ERR ... 2026-5-15 13:21:7 3 75 2.48e-05 100.00% converged
T00 ERR ... 2026-5-15 13:21:7 Davidson converged after 3 iterations.
T00 ERR ... 2026-5-15 13:21:7-----------------------------------
T00 ERR ... 2026-5-15 13:21:7- Davidson ran for 0.014829523secs.
T00 ERR ... 2026-5-15 13:21:7-----------------------------------
T00 ERR ... 2026-5-15 13:21:7 Solved BSE for triplets
T00 ERR ... ====== triplet energies (eV) ======
T00 ERR ... T = 1 Omega = +11.590294548661 eV lamdba = +106.99 nm <FT> = +22.7893 <K_d> = -11.1991
T00 ERR ...
T00 ERR ... T = 2 Omega = +11.768444473126 eV lamdba = +105.37 nm <FT> = +22.9507 <K_d> = -11.1822
T00 ERR ...
T00 ERR ... T = 3 Omega = +11.827177546134 eV lamdba = +104.84 nm <FT> = +22.4841 <K_d> = -10.6570
T00 ERR ...
T00 ERR ... T = 4 Omega = +11.875154373260 eV lamdba = +104.42 nm <FT> = +22.4497 <K_d> = -10.5745
T00 ERR ...
T00 ERR ... T = 5 Omega = +13.656564128293 eV lamdba = +90.80 nm <FT> = +22.2469 <K_d> = -8.5904
T00 ERR ...
T00 ERR ... T = 6 Omega = +13.750170830130 eV lamdba = +90.18 nm <FT> = +22.2952 <K_d> = -8.5451
T00 ERR ...
T00 ERR ... T = 7 Omega = +13.943385009240 eV lamdba = +88.93 nm <FT> = +22.3953 <K_d> = -8.4519
T00 ERR ...
T00 ERR ... T = 8 Omega = +14.129600721160 eV lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017
T00 ERR ... HOMO-0 -> LUMO+1 : 72.0%
T00 ERR ...
T00 ERR ... T = 9 Omega = +14.226412506094 eV lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154
T00 ERR ...
T00 ERR ... T = 10 Omega = +14.374769004455 eV lamdba = +86.26 nm <FT> = +22.8660 <K_d> = -8.4913
T00 ERR ... HOMO-2 -> LUMO+2 : 56.0%
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:7 Setup Full singlet hamiltonian
T00 ERR ... 2026-5-15 13:21:7 Davidson Solver using 2 threads.
T00 ERR ... 2026-5-15 13:21:7 Tolerance : 0.0001
T00 ERR ... 2026-5-15 13:21:7 DPR Correction
T00 ERR ... 2026-5-15 13:21:7 Matrix size : 120x120
T00 ERR ... 2026-5-15 13:21:7 iter Search Space Norm
T00 ERR ... 2026-5-15 13:21:7 0 40 1.14e-01 0.00% converged
T00 ERR ... 2026-5-15 13:21:7 1 55 4.92e-03 0.00% converged
T00 ERR ... 2026-5-15 13:21:7 2 70 1.09e-04 80.00% converged
T00 ERR ... 2026-5-15 13:21:7 3 77 2.95e-05 100.00% converged
T00 ERR ... 2026-5-15 13:21:7 Davidson converged after 3 iterations.
T00 ERR ... 2026-5-15 13:21:7-----------------------------------
T00 ERR ... 2026-5-15 13:21:7- Davidson ran for 0.01386834secs.
T00 ERR ... 2026-5-15 13:21:7-----------------------------------
T00 ERR ... 2026-5-15 13:21:7 Solved BSE for singlets
T00 ERR ... ====== singlet energies (eV) ======
T00 ERR ... S = 1 Omega = +13.838512942486 eV lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5303 dy = -0.4087 dz = +0.3397 |d|^2 = +0.5636 f = +0.1911
T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%
T00 ERR ...
T00 ERR ... S = 2 Omega = +13.899881946947 eV lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1893 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6511 f = +0.2217
T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%
T00 ERR ...
T00 ERR ... S = 3 Omega = +13.966275095486 eV lamdba = +88.79 nm <FT> = +21.3574 <K_x> = +1.1861 <K_d> = -8.5772
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3193 dz = -0.6420 |d|^2 = +0.9016 f = +0.3085
T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%
T00 ERR ...
T00 ERR ... S = 4 Omega = +14.551114664370 eV lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1705 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128
T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%
T00 ERR ...
T00 ERR ... S = 5 Omega = +14.601157965787 eV lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3234 <K_d> = -8.5043
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0459 dy = +0.1296 dz = +0.2162 |d|^2 = +0.0657 f = +0.0235
T00 ERR ... HOMO-1 -> LUMO+1 : 60.6%
T00 ERR ...
T00 ERR ... S = 6 Omega = +14.637542386589 eV lamdba = +84.71 nm <FT> = +22.8482 <K_x> = +0.2777 <K_d> = -8.4883
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1207 dy = -0.0282 dz = +0.0820 |d|^2 = +0.0221 f = +0.0079
T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%
T00 ERR ...
T00 ERR ... S = 7 Omega = +14.990807932603 eV lamdba = +82.72 nm <FT> = +22.8544 <K_x> = +0.7065 <K_d> = -8.5701
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052
T00 ERR ...
T00 ERR ... S = 8 Omega = +15.014829576613 eV lamdba = +82.59 nm <FT> = +22.9069 <K_x> = +0.6670 <K_d> = -8.5590
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0177 dy = -0.0439 dz = +0.0303 |d|^2 = +0.0032 f = +0.0012
T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%
T00 ERR ...
T00 ERR ... S = 9 Omega = +15.999015712727 eV lamdba = +77.50 nm <FT> = +23.1682 <K_x> = +2.1885 <K_d> = -9.3577
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8939 dy = -0.8747 dz = +0.5876 |d|^2 = +1.9093 f = +0.7484
T00 ERR ... HOMO-2 -> LUMO+1 : 60.5%
T00 ERR ...
T00 ERR ... S = 10 Omega = +16.031835959184 eV lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2798 <K_d> = -9.4731
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4425 dy = -1.0822 dz = -0.8246 |d|^2 = +2.0467 f = +0.8039
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:7 BSE calculation took 0.031317668 seconds.
T00 ERR ... 2026-5-15 13:21:7 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2026-5-15 13:21:7 Evaluating polarregion 1
T00 ERR ... 2026-5-15 13:21:7 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-5-15 13:21:8 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-5-15 13:21:8 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-5-15 13:21:8 CG: #iterations: 0, estimated error: 2.43565834541e-05
T00 ERR ... Total static energy [hrt]= 0.0009102654542
T00 ERR ... Total polar energy [hrt]= 0.0008151117716
T00 ERR ... Total energy [hrt]= 0.001725377226
T00 ERR ... 2026-5-15 13:21:8 Evaluating staticregion 2
T00 ERR ... 2026-5-15 13:21:8 Writing checkpoint to checkpoint_iter_12.hdf5
T00 ERR ... Region:qmregion 0 is not converged deltaE=5.635180784e-07 RMS Dmat=1.479240864e-05 MaxDmat=8.516474665e-05
T00 ERR ... 2026-5-15 13:21:8 Region:polarregion 1 is converged deltaE=1.328810607e-07
T00 ERR ... 2026-5-15 13:21:8 --Total Energy all regions -39.72067384
T00 ERR ... 2026-5-15 13:21:8 --Inter Region SCF Iteration 13 of 50
T00 ERR ... 2026-5-15 13:21:8 Evaluating qmregion 0
T00 ERR ... 2026-5-15 13:21:8 Evaluating interaction between qmregion 0 and polarregion 1
T00 ERR ... 2026-5-15 13:21:8 Evaluating interaction between qmregion 0 and staticregion 2
T00 ERR ... Running DFT calculation
T00 ERR ... 2026-5-15 13:21:8 Using 2 threads
T00 ERR ... 2026-5-15 13:21:8 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +30.3000 +1.2704 +5.5205
T00 ERR ... H +31.2392 +1.4802 +6.0301
T00 ERR ... H +30.4910 +0.6554 +4.6433
T00 ERR ... H +29.8500 +2.2100 +5.2100
T00 ERR ... H +29.6200 +0.7500 +6.2000
T00 ERR ... 2026-5-15 13:21:8 Loaded DFT Basis Set 3-21G with 17 functions
T00 ERR ... 2026-5-15 13:21:8 Loaded AUX Basis Set aux-def2-svp with 104 functions
T00 ERR ... 2026-5-15 13:21:8 Total number of electrons: 10 (charge=0, multiplicity=1, alpha=5, beta=5, docc=5, socc=0)
T00 ERR ... 2026-5-15 13:21:8 Smallest value of AOOverlap matrix is 0.03364074275
T00 ERR ... 2026-5-15 13:21:8 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2026-5-15 13:21:8 Convergence Options:
T00 ERR ... Delta E [Ha]: 1e-07
T00 ERR ... DIIS max error: 1e-07
T00 ERR ... DIIS histlength: 20
T00 ERR ... ADIIS start: 0.8
T00 ERR ... DIIS start: 0.002
T00 ERR ... Deleting oldest element from DIIS hist
T00 ERR ... Levelshift[Ha]: 0
T00 ERR ... Levelshift end: 0.2
T00 ERR ... Mixing Parameter alpha: 0.7
T00 ERR ... 2026-5-15 13:21:8 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2026-5-15 13:21:8 Constructed independent particle hamiltonian
T00 ERR ... 2026-5-15 13:21:8 Nuclear Repulsion Energy is 13.4434088
T00 ERR ... 2026-5-15 13:21:8 1350 External sites
T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0]
T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060
T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001
T00 ERR ... H +65.3194 +7.4736 +9.6186 +0.0822 +0.0038 -0.0009 -0.0023
T00 ERR ... H +63.1170 +9.8077 +10.6203 +0.0817 +0.0015 +0.0014 +0.0010
T00 ERR ... H +64.7422 +7.9557 +12.9068 +0.0819 +0.0043 +0.0033 -0.0007
T00 ERR ... C +63.9128 -0.3996 +22.8673 -0.3282 -0.0029 +0.0014 +0.0052
T00 ERR ... H +63.0449 -1.1731 +21.1692 +0.0824 -0.0001 -0.0006 +0.0015
T00 ERR ... H +62.7676 +1.1530 +23.5795 +0.0822 -0.0015 +0.0049 +0.0022
T00 ERR ... H +64.0430 -1.8922 +24.2830 +0.0817 +0.0010 -0.0004 -0.0009
T00 ERR ... H +65.8004 +0.2810 +22.4122 +0.0819 -0.0036 -0.0009 +0.0017
T00 ERR ... C +61.7182 -0.4374 -3.3115 -0.3282 -0.0002 -0.0018 +0.0010
T00 ERR ... H +60.6600 -1.0798 -4.9554 +0.0824 +0.0011 +0.0014 +0.0012
T00 ERR ... H +63.3309 +0.6815 -3.9252 +0.0822 -0.0014 -0.0019 -0.0006
T00 ERR ... H +62.3800 -2.0623 -2.2148 +0.0817 +0.0010 -0.0019 +0.0013
T00 ERR ... H +60.5092 +0.7345 -2.1392 +0.0819 -0.0027 -0.0035 -0.0019
T00 ERR ... C +62.0402 +12.7739 +4.5175 -0.3282 +0.0027 +0.0004 +0.0017
T00 ERR ... H +60.1049 +13.3052 +4.0622 +0.0824 +0.0002 -0.0013 -0.0010
T00 ERR ... H +62.0812 +11.8167 +6.3372 +0.0822 +0.0006 -0.0022 -0.0015
T00 ERR ... H +63.2115 +14.4753 +4.6109 +0.0817 +0.0028 +0.0023 +0.0014
T00 ERR ... H +62.7769 +11.5084 +3.0803 +0.0819 -0.0003 -0.0009 +0.0006
T00 ERR ... C +60.6789 +14.3239 +12.6808 -0.3282 -0.0020 +0.0028 +0.0014
T00 ERR ... H +61.0756 +13.9461 +10.6972 +0.0824 -0.0038 +0.0040 -0.0004
T00 ERR ... H +61.0224 +16.3108 +13.0851 +0.0822 -0.0001 +0.0006 +0.0033
T00 ERR ... H +58.7327 +13.8328 +13.0580 +0.0817 +0.0007 -0.0002 +0.0003
T00 ERR ... H +61.9074 +13.1525 +13.8517 +0.0819 -0.0006 -0.0006 +0.0035
T00 ERR ... C +68.7870 +4.1961 +17.9521 -0.3282 +0.0049 +0.0003 +0.0063
T00 ERR ... H +68.2015 +2.4962 +18.9532 +0.0824 +0.0001 -0.0005 -0.0013
T00 ERR ... H +67.2445 +4.8625 +16.7665 +0.0822 +0.0015 -0.0030 +0.0028
T00 ERR ... H +70.4303 +3.7606 +16.7997 +0.0817 -0.0007 +0.0010 +0.0004
T00 ERR ... H +69.2964 +5.6503 +19.3130 +0.0819 +0.0011 +0.0009 +0.0055
T00 ERR ... C +54.0832 +4.4983 +27.1938 -0.3282 -0.0007 -0.0025 -0.0012
T00 ERR ... H +53.5372 +6.4564 +27.5139 +0.0824 -0.0012 -0.0015 +0.0002
T00 ERR ... H +52.9768 +3.2670 +28.4141 +0.0822 -0.0007 -0.0015 +0.0003
T00 ERR ... H +53.7249 +4.0062 +25.2278 +0.0817 +0.0021 -0.0009 +0.0002
T00 ERR ... H +56.0682 +4.2330 +27.6278 +0.0819 -0.0032 +0.0014 -0.0015
T00 ERR ... C +63.8174 +6.3112 -1.0788 -0.3282 -0.0007 -0.0003 -0.0004
T00 ERR ... H +65.2393 +6.4796 +0.3993 +0.0824 -0.0003 -0.0010 +0.0014
T00 ERR ... H +62.4364 +4.8836 -0.5459 +0.0822 +0.0020 +0.0009 -0.0008
T00 ERR ... H +64.7422 +5.7637 -2.8384 +0.0817 -0.0005 +0.0027 +0.0002
T00 ERR ... H +62.8903 +8.1258 -1.3455 +0.0819 -0.0006 -0.0016 -0.0037
T00 ERR ... C +64.1752 +19.2751 +7.8615 -0.3282 +0.0049 -0.0000 +0.0006
T00 ERR ... H +62.9276 +19.0860 +6.2359 +0.0824 -0.0011 +0.0004 +0.0021
T00 ERR ... H +63.4396 +18.1623 +9.4267 +0.0822 +0.0013 -0.0002 -0.0003
T00 ERR ... H +66.0461 +18.6138 +7.3699 +0.0817 +0.0012 -0.0009 -0.0001
T00 ERR ... H +64.2509 +21.2405 +8.4282 +0.0819 +0.0017 +0.0008 -0.0004
T00 ERR ... C +61.3975 +17.7254 +18.4625 -0.3282 +0.0021 -0.0003 +0.0025
T00 ERR ... H +60.9990 +19.0346 +16.9256 +0.0824 -0.0004 +0.0012 +0.0002
T00 ERR ... H +61.0958 +18.6680 +20.2653 +0.0822 +0.0001 +0.0000 +0.0003
T00 ERR ... H +60.1502 +16.1005 +18.3303 +0.0817 +0.0028 +0.0005 -0.0006
T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014
T00 ERR ... ... (1300 sites not displayed)
T00 ERR ... 2026-5-15 13:21:8 Filled DFT external multipole potential matrix
T00 ERR ... 2026-5-15 13:21:8 Nuclei-external site interaction energy 0.0204347161
T00 ERR ... 2026-5-15 13:21:8 Using hybrid functional with alpha=0.25
T00 ERR ... 2026-5-15 13:21:8 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-5-15 13:21:8 Setup Initial Guess using: atom
T00 ERR ... 2026-5-15 13:21:8 Calculating atom density for C
T00 ERR ... 2026-5-15 13:21:9 Calculating atom density for H
T00 ERR ... 2026-5-15 13:21:9 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:9 Iteration 1 of 100
T00 ERR ... 2026-5-15 13:21:9 Total Energy -40.1608959605
T00 ERR ... 2026-5-15 13:21:9 DIIs error 0.212587809954
T00 ERR ... 2026-5-15 13:21:9 Delta Etot 0
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:9 Iteration 2 of 100
T00 ERR ... 2026-5-15 13:21:9 Total Energy -40.1902755626
T00 ERR ... 2026-5-15 13:21:9 DIIs error 0.126245496858
T00 ERR ... 2026-5-15 13:21:9 Delta Etot -0.0293796021799
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:9 Iteration 3 of 100
T00 ERR ... 2026-5-15 13:21:9 Total Energy -40.203816611
T00 ERR ... 2026-5-15 13:21:9 DIIs error 0.0787234343004
T00 ERR ... 2026-5-15 13:21:9 Delta Etot -0.0135410483547
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:9 Iteration 4 of 100
T00 ERR ... 2026-5-15 13:21:9 Total Energy -40.2291445942
T00 ERR ... 2026-5-15 13:21:9 DIIs error 0.0267008141308
T00 ERR ... 2026-5-15 13:21:9 Delta Etot -0.0253279832163
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:9 Iteration 5 of 100
T00 ERR ... 2026-5-15 13:21:9 Total Energy -40.2290595231
T00 ERR ... 2026-5-15 13:21:9 DIIs error 0.0279574886114
T00 ERR ... 2026-5-15 13:21:9 Delta Etot 8.50711328511e-05
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:9 Iteration 6 of 100
T00 ERR ... 2026-5-15 13:21:9 Total Energy -40.2309541205
T00 ERR ... 2026-5-15 13:21:9 DIIs error 0.000278301610688
T00 ERR ... 2026-5-15 13:21:9 Delta Etot -0.00189459745916
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:9 Iteration 7 of 100
T00 ERR ... 2026-5-15 13:21:9 Total Energy -40.2309543195
T00 ERR ... 2026-5-15 13:21:9 DIIs error 1.63915368697e-05
T00 ERR ... 2026-5-15 13:21:9 Delta Etot -1.98917405214e-07
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:9 Iteration 8 of 100
T00 ERR ... 2026-5-15 13:21:9 Total Energy -40.2309543196
T00 ERR ... 2026-5-15 13:21:9 DIIs error 8.59881953462e-06
T00 ERR ... 2026-5-15 13:21:9 Delta Etot -9.12763198357e-11
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:9 Iteration 9 of 100
T00 ERR ... 2026-5-15 13:21:9 Total Energy -40.2309543198
T00 ERR ... 2026-5-15 13:21:9 DIIs error 3.02883735838e-06
T00 ERR ... 2026-5-15 13:21:9 Delta Etot -2.30102159549e-10
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:9 Iteration 10 of 100
T00 ERR ... 2026-5-15 13:21:9 Total Energy -40.2309543198
T00 ERR ... 2026-5-15 13:21:9 DIIs error 7.45022863431e-07
T00 ERR ... 2026-5-15 13:21:9 Delta Etot -3.40776296071e-11
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:9 Iteration 11 of 100
T00 ERR ... 2026-5-15 13:21:9 Total Energy -40.2309543198
T00 ERR ... 2026-5-15 13:21:9 DIIs error 1.19615674765e-08
T00 ERR ... 2026-5-15 13:21:9 Delta Etot -1.96820337806e-12
T00 ERR ... 2026-5-15 13:21:9 Total Energy has converged to -1.96820338e-12[Ha] after 11 iterations. DIIS error is converged up to 1.19615675e-08
T00 ERR ... 2026-5-15 13:21:9 Final Single Point Energy -40.2309543198 Ha
T00 ERR ... 2026-5-15 13:21:9 Final Local Exc contribution -5.18429662943 Ha
T00 ERR ... 2026-5-15 13:21:9 Final Non Local Ex contribution -1.63926628861 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -10.1479481653
T00 ERR ... 1 2 -0.7122263393
T00 ERR ... 2 2 -0.4030286258
T00 ERR ... 3 2 -0.4013494192
T00 ERR ... 4 2 -0.3991079039
T00 ERR ... 5 0 +0.1607308697
T00 ERR ... 6 0 +0.2030115253
T00 ERR ... 7 0 +0.2081617908
T00 ERR ... 8 0 +0.2102903291
T00 ERR ... 9 0 +0.7241158038
T00 ERR ... 10 0 +0.7253275079
T00 ERR ... 11 0 +0.7278609860
T00 ERR ... 12 0 +1.0556244173
T00 ERR ... 13 0 +1.0853997259
T00 ERR ... 14 0 +1.0904270207
T00 ERR ... 15 0 +1.0921197116
T00 ERR ... 16 0 +1.7121083604
T00 ERR ... 2026-5-15 13:21:9 Electric Dipole is[e*bohr]:
dx=0.0194130232835
dy=0.0353617404005
dz=-0.0143036109416
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2026-5-15 13:21:10 DFT calculation took 1.722002464 seconds.
T00 ERR ... 2026-5-15 13:21:10 RPA level range [0:16]
T00 ERR ... 2026-5-15 13:21:10 GW level range [0:16]
T00 ERR ... 2026-5-15 13:21:10 BSE level range occ[0:4] virt[5:16]
T00 ERR ... BSE type: full
T00 ERR ... 2026-5-15 13:21:10 BSE Hamiltonian has size 120x120
T00 ERR ... BSE without Hqp offdiagonal elements
T00 ERR ... Running GW as: G0W0
T00 ERR ... qp_sc_limit [Hartree]: 1e-05
T00 ERR ... Tasks:
T00 ERR ... GW
T00 ERR ... singlets
T00 ERR ... triplets
T00 ERR ... Sigma integration: ppm
T00 ERR ... eta: 0.001
T00 ERR ... QP solver: grid
T00 ERR ... QP full window half-width: 0.75
T00 ERR ... QP dense spacing: 0.002
T00 ERR ... QP adaptive shell width: 0.025
T00 ERR ... QP adaptive shell count: 0
T00 ERR ... QP root finder: bisection
T00 ERR ... 2026-5-15 13:21:10 Using 2 threads
T00 ERR ... 2026-5-15 13:21:10 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2026-5-15 13:21:10 Molecule Coordinates [A]
T00 ERR ... 0 C 30.3000 1.2704 5.5205
T00 ERR ... 1 H 31.2392 1.4802 6.0301
T00 ERR ... 2 H 30.4910 0.6554 4.6433
T00 ERR ... 3 H 29.8500 2.2100 5.2100
T00 ERR ... 4 H 29.6200 0.7500 6.2000
T00 ERR ... 2026-5-15 13:21:10 DFT data was created by xtp
T00 ERR ... 2026-5-15 13:21:10 Loaded DFT Basis Set 3-21G
T00 ERR ... 2026-5-15 13:21:10 Filled DFT Basis of size 17
T00 ERR ... 2026-5-15 13:21:10 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2026-5-15 13:21:10 Filled Auxbasis of size 104
T00 ERR ... 2026-5-15 13:21:10 Calculating Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-5-15 13:21:10 Calculated Mmn (3-center-repulsion x orbitals)
T00 ERR ... 2026-5-15 13:21:10 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2026-5-15 13:21:10 Set hybrid exchange factor: 0.25
T00 ERR ... 2026-5-15 13:21:10 Calculated exchange-correlation expectation values
T00 ERR ... 2026-5-15 13:21:10 Calculated Hartree exchange contribution
T00 ERR ... 2026-5-15 13:21:10 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ... DeltaHLGap = +0.215514 Hartree
T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506
T00 ERR ... Level = 1 DFT = -0.7122 VXC = -0.4404 S-X = -0.6606 S-C = +0.1083 GWA = -0.8241
T00 ERR ... Level = 2 DFT = -0.4030 VXC = -0.3959 S-X = -0.5286 S-C = +0.0324 GWA = -0.5033
T00 ERR ... Level = 3 DFT = -0.4013 VXC = -0.3967 S-X = -0.5298 S-C = +0.0328 GWA = -0.5015
T00 ERR ... HOMO = 4 DFT = -0.3991 VXC = -0.3970 S-X = -0.5300 S-C = +0.0329 GWA = -0.4992
T00 ERR ... LUMO = 5 DFT = +0.1607 VXC = -0.2418 S-X = -0.1018 S-C = -0.0246 GWA = +0.2761
T00 ERR ... Level = 6 DFT = +0.2030 VXC = -0.2616 S-X = -0.1101 S-C = -0.0238 GWA = +0.3308
T00 ERR ... Level = 7 DFT = +0.2082 VXC = -0.2612 S-X = -0.1097 S-C = -0.0239 GWA = +0.3358
T00 ERR ... Level = 8 DFT = +0.2103 VXC = -0.2613 S-X = -0.1098 S-C = -0.0238 GWA = +0.3379
T00 ERR ... Level = 9 DFT = +0.7241 VXC = -0.3183 S-X = -0.1082 S-C = -0.0636 GWA = +0.8706
T00 ERR ... Level = 10 DFT = +0.7253 VXC = -0.3182 S-X = -0.1080 S-C = -0.0638 GWA = +0.8718
T00 ERR ... Level = 11 DFT = +0.7279 VXC = -0.3177 S-X = -0.1073 S-C = -0.0643 GWA = +0.8740
T00 ERR ... Level = 12 DFT = +1.0556 VXC = -0.4047 S-X = -0.1334 S-C = -0.0323 GWA = +1.2946
T00 ERR ... Level = 13 DFT = +1.0854 VXC = -0.3963 S-X = -0.1274 S-C = -0.1740 GWA = +1.1803
T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857
T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873
T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338
T00 ERR ... 2026-5-15 13:21:10 Calculated offdiagonal part of Sigma
T00 ERR ... 2026-5-15 13:21:10 Full quasiparticle Hamiltonian
T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ... Level = 0 PQP = -10.550594 DQP = -10.550779
T00 ERR ... Level = 1 PQP = -0.824113 DQP = -0.824558
T00 ERR ... Level = 2 PQP = -0.503319 DQP = -0.503596
T00 ERR ... Level = 3 PQP = -0.501549 DQP = -0.501755
T00 ERR ... HOMO = 4 PQP = -0.499249 DQP = -0.499441
T00 ERR ... LUMO = 5 PQP = +0.276103 DQP = +0.267905
T00 ERR ... Level = 6 PQP = +0.330781 DQP = +0.328893
T00 ERR ... Level = 7 PQP = +0.335775 DQP = +0.334346
T00 ERR ... Level = 8 PQP = +0.337931 DQP = +0.336526
T00 ERR ... Level = 9 PQP = +0.870623 DQP = +0.868942
T00 ERR ... Level = 10 PQP = +0.871775 DQP = +0.869913
T00 ERR ... Level = 11 PQP = +0.873966 DQP = +0.871691
T00 ERR ... Level = 12 PQP = +1.294581 DQP = +1.183172
T00 ERR ... Level = 13 PQP = +1.180300 DQP = +1.189617
T00 ERR ... Level = 14 PQP = +1.185724 DQP = +1.191514
T00 ERR ... Level = 15 PQP = +1.187300 DQP = +1.289812
T00 ERR ... Level = 16 PQP = +1.933789 DQP = +1.947620
T00 ERR ... 2026-5-15 13:21:10 Diagonalized QP Hamiltonian
T00 ERR ... 2026-5-15 13:21:10 GW calculation took 0.094624703 seconds.
T00 ERR ... 2026-5-15 13:21:10 Setup Full triplet hamiltonian
T00 ERR ... 2026-5-15 13:21:10 Davidson Solver using 2 threads.
T00 ERR ... 2026-5-15 13:21:10 Tolerance : 0.0001
T00 ERR ... 2026-5-15 13:21:10 DPR Correction
T00 ERR ... 2026-5-15 13:21:10 Matrix size : 120x120
T00 ERR ... 2026-5-15 13:21:10 iter Search Space Norm
T00 ERR ... 2026-5-15 13:21:10 0 40 9.00e-02 0.00% converged
T00 ERR ... 2026-5-15 13:21:10 1 55 8.78e-03 0.00% converged
T00 ERR ... 2026-5-15 13:21:10 2 70 2.10e-04 60.00% converged
T00 ERR ... 2026-5-15 13:21:10 3 75 2.48e-05 100.00% converged
T00 ERR ... 2026-5-15 13:21:10 Davidson converged after 3 iterations.
T00 ERR ... 2026-5-15 13:21:10-----------------------------------
T00 ERR ... 2026-5-15 13:21:10- Davidson ran for 0.013700485secs.
T00 ERR ... 2026-5-15 13:21:10-----------------------------------
T00 ERR ... 2026-5-15 13:21:10 Solved BSE for triplets
T00 ERR ... ====== triplet energies (eV) ======
T00 ERR ... T = 1 Omega = +11.590287382691 eV lamdba = +106.99 nm <FT> = +22.7893 <K_d> = -11.1991
T00 ERR ...
T00 ERR ... T = 2 Omega = +11.768445725097 eV lamdba = +105.37 nm <FT> = +22.9507 <K_d> = -11.1823
T00 ERR ...
T00 ERR ... T = 3 Omega = +11.827183634056 eV lamdba = +104.84 nm <FT> = +22.4842 <K_d> = -10.6570
T00 ERR ...
T00 ERR ... T = 4 Omega = +11.875151215335 eV lamdba = +104.42 nm <FT> = +22.4496 <K_d> = -10.5745
T00 ERR ...
T00 ERR ... T = 5 Omega = +13.656558473199 eV lamdba = +90.80 nm <FT> = +22.2469 <K_d> = -8.5904
T00 ERR ...
T00 ERR ... T = 6 Omega = +13.750162908586 eV lamdba = +90.18 nm <FT> = +22.2952 <K_d> = -8.5451
T00 ERR ...
T00 ERR ... T = 7 Omega = +13.943390901075 eV lamdba = +88.93 nm <FT> = +22.3953 <K_d> = -8.4519
T00 ERR ...
T00 ERR ... T = 8 Omega = +14.129598444947 eV lamdba = +87.76 nm <FT> = +22.7312 <K_d> = -8.6017
T00 ERR ... HOMO-0 -> LUMO+1 : 72.0%
T00 ERR ...
T00 ERR ... T = 9 Omega = +14.226414105075 eV lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154
T00 ERR ...
T00 ERR ... T = 10 Omega = +14.374773517314 eV lamdba = +86.26 nm <FT> = +22.8661 <K_d> = -8.4913
T00 ERR ... HOMO-2 -> LUMO+2 : 56.0%
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:10 Setup Full singlet hamiltonian
T00 ERR ... 2026-5-15 13:21:10 Davidson Solver using 2 threads.
T00 ERR ... 2026-5-15 13:21:10 Tolerance : 0.0001
T00 ERR ... 2026-5-15 13:21:10 DPR Correction
T00 ERR ... 2026-5-15 13:21:10 Matrix size : 120x120
T00 ERR ... 2026-5-15 13:21:10 iter Search Space Norm
T00 ERR ... 2026-5-15 13:21:10 0 40 1.14e-01 0.00% converged
T00 ERR ... 2026-5-15 13:21:10 1 55 4.92e-03 0.00% converged
T00 ERR ... 2026-5-15 13:21:10 2 70 1.09e-04 80.00% converged
T00 ERR ... 2026-5-15 13:21:10 3 77 2.95e-05 100.00% converged
T00 ERR ... 2026-5-15 13:21:10 Davidson converged after 3 iterations.
T00 ERR ... 2026-5-15 13:21:10-----------------------------------
T00 ERR ... 2026-5-15 13:21:10- Davidson ran for 0.014010566secs.
T00 ERR ... 2026-5-15 13:21:10-----------------------------------
T00 ERR ... 2026-5-15 13:21:10 Solved BSE for singlets
T00 ERR ... ====== singlet energies (eV) ======
T00 ERR ... S = 1 Omega = +13.838510230767 eV lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5303 dy = -0.4087 dz = +0.3397 |d|^2 = +0.5636 f = +0.1911
T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%
T00 ERR ...
T00 ERR ... S = 2 Omega = +13.899878696905 eV lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1892 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6511 f = +0.2217
T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%
T00 ERR ...
T00 ERR ... S = 3 Omega = +13.966277234539 eV lamdba = +88.79 nm <FT> = +21.3574 <K_x> = +1.1861 <K_d> = -8.5772
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3193 dz = -0.6420 |d|^2 = +0.9016 f = +0.3085
T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%
T00 ERR ...
T00 ERR ... S = 4 Omega = +14.551112419579 eV lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1705 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128
T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%
T00 ERR ...
T00 ERR ... S = 5 Omega = +14.601157535964 eV lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3234 <K_d> = -8.5043
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0459 dy = -0.1296 dz = -0.2162 |d|^2 = +0.0657 f = +0.0235
T00 ERR ... HOMO-1 -> LUMO+1 : 60.6%
T00 ERR ...
T00 ERR ... S = 6 Omega = +14.637544221666 eV lamdba = +84.71 nm <FT> = +22.8482 <K_x> = +0.2777 <K_d> = -8.4883
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1207 dy = +0.0282 dz = -0.0820 |d|^2 = +0.0221 f = +0.0079
T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%
T00 ERR ...
T00 ERR ... S = 7 Omega = +14.990809100960 eV lamdba = +82.72 nm <FT> = +22.8544 <K_x> = +0.7065 <K_d> = -8.5701
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052
T00 ERR ...
T00 ERR ... S = 8 Omega = +15.014831318123 eV lamdba = +82.59 nm <FT> = +22.9069 <K_x> = +0.6670 <K_d> = -8.5590
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0177 dy = +0.0439 dz = -0.0303 |d|^2 = +0.0032 f = +0.0012
T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%
T00 ERR ...
T00 ERR ... S = 9 Omega = +15.999015081760 eV lamdba = +77.50 nm <FT> = +23.1682 <K_x> = +2.1885 <K_d> = -9.3577
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8938 dy = -0.8747 dz = +0.5876 |d|^2 = +1.9093 f = +0.7484
T00 ERR ... HOMO-2 -> LUMO+1 : 60.5%
T00 ERR ...
T00 ERR ... S = 10 Omega = +16.031836241222 eV lamdba = +77.35 nm <FT> = +23.2251 <K_x> = +2.2798 <K_d> = -9.4731
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4425 dy = -1.0822 dz = -0.8245 |d|^2 = +2.0467 f = +0.8039
T00 ERR ...
T00 ERR ... 2026-5-15 13:21:10 BSE calculation took 0.030357526 seconds.
T00 ERR ... 2026-5-15 13:21:10 GWBSE calculation finished
T00 ERR ... Next State is: s1
T00 ERR ... 2026-5-15 13:21:10 Evaluating polarregion 1
T00 ERR ... 2026-5-15 13:21:10 Evaluating interaction between polarregion 1 and qmregion 0
T00 ERR ... Next State is: s1
T00 ERR ... 2026-5-15 13:21:10 Evaluating interaction between polarregion 1 and staticregion 2
T00 ERR ... 2026-5-15 13:21:10 Starting Solving for classical polarization with 1380 degrees of freedom.
T00 ERR ... 2026-5-15 13:21:10 CG: #iterations: 0, estimated error: 4.76232369272e-05
T00 ERR ... Total static energy [hrt]= 0.0009102654542
T00 ERR ... Total polar energy [hrt]= 0.0008151117716
T00 ERR ... Total energy [hrt]= 0.001725377226
T00 ERR ... 2026-5-15 13:21:10 Evaluating staticregion 2
T00 ERR ... 2026-5-15 13:21:10 Writing checkpoint to checkpoint_iter_13.hdf5
T00 ERR ... Region:qmregion 0 is converged deltaE=7.738322125e-07 RMS Dmat=6.306401966e-06 MaxDmat=3.621645258e-05
T00 ERR ... 2026-5-15 13:21:10 Region:polarregion 1 is converged deltaE=0
T00 ERR ... 2026-5-15 13:21:10 --Total Energy all regions -39.72067307
T00 ERR ... 2026-5-15 13:21:10 Job converged after 13 iterations.
T00 ERR ... Next State is: s1
T00 ERR ... Reporting job results
T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Sync did not yield any new jobs.
T00 ERR ... Next job: ID = - (none available)
MST ERR Assign jobs from stack
Changes have not been written to state file.
Finally, save the results. We could read them in but that is a bit pointless. Maybe check out how to turn a checkpoint file into an or orbfile (look at the scripts) and visualise it with the gencube tool.
[28]:
#!xtp_parallel -e qmmm -o OPTIONFILES/qmmm.xml -f state.hdf5 -j "read"
[ ]: