QMMM workflow using LAMMPS 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 thiophene 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: * xtp_map * xtp_parallel * xtp_run * xtp_tools
Run the following command to view the help message of xtp_tools:
[1]:
!xtp_tools -h
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please submit bugs to https://github.com/votca/votca/issues
xtp_tools, version 2024-dev gitid: 22f1997 (compiled Apr 26 2024, 05:10:04)
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¶
We will first generate the mapping from MD coordinates to segments, creating an hdf5 file to store the results. You can explore the generated state.hdf5 file with e.g. hdf5itebrowser. In Python, you can use the h5py library. The command to generate the mapping is the following,
[3]:
!xtp_map -v -t MD_FILES/newfile.data -c MD_FILES/traj.dump -s system.xml -f state.hdf5 -i 99 > mapping.out
Check the mapping¶
Let us first output .pdb files for the segments, qmmolecules and classical segments in order to check the mapping. So we have to pass the calculator the filename. Votca has two ways to specify options for calculators. Using a file with the -o option or for quick things using the -c option on the command line, we will use both.
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 submit bugs to https://github.com/votca/votca/issues
xtp_run, version 2024-dev gitid: 22f1997 (compiled Apr 26 2024, 05:10:04)
Initializing calculator
... mapchecker
1 frames in statefile, Ids are: 10000
Starting at frame 10000
Evaluating frame 10000
Import MD Topology (i.e. frame 10000) from state.hdf5
....
... mapchecker
Using 1 threads
Writing segments to md_segments_step_10000.pdb
Writing qmmolecules to qm_segments_n_step_10000.pdb
Writing polarsegments to mp_segments_e_step_10000.pdb
Writing polarsegments to mp_segments_h_step_10000.pdb
Changes have not been written to state file.
Neighborlist Calculation¶
The following step is to determine the neighbouring pairs for exciton transport.
We will use a cutoff of 1.5 nm. If you want to have a look at an option just the -d option with the calculator name
[5]:
!xtp_run -d neighborlist
neighborlist: Determines neighbouring pairs for exciton transport
OPTION DEFAULT UNIT DESCRIPTION
segmentpairs(OPTIONAL) list of pairs of molecules for which to create pairs
pair Definition of one pair
type (REQUIRED) names of two segmenttypes to create a pair
cutoff (REQUIRED) [nm] cutoff value if the segmentname method is used
constant (1.5) [nm] contant cutoff for all segmenttypes
exciton_cutoff(OPTIONAL) cutoff for classical exciton transition charge treatment
Done - stopping here
[6]:
!xtp_run -e neighborlist -c constant=1.5 -f state.hdf5
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please submit bugs to https://github.com/votca/votca/issues
xtp_run, version 2024-dev gitid: 22f1997 (compiled Apr 26 2024, 05:10:04)
Initializing calculator
... neighborlist
1 frames in statefile, Ids are: 10000
Starting at frame 10000
Evaluating frame 10000
Import MD Topology (i.e. frame 10000) from state.hdf5
....
... neighborlist
Using 1 threads
Evaluating 1000 segments for neighborlist.
... ... Evaluating
0% 10 20 30 40 50 60 70 80 90 100%
|----|----|----|----|----|----|----|----|----|----|
***************************************************
... ... Created 90067 direct pairs.Wrote MD topology (step = 10000, 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.
[7]:
!xtp_run -e einternal -f state.hdf5
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please submit bugs to https://github.com/votca/votca/issues
xtp_run, version 2024-dev gitid: 22f1997 (compiled Apr 26 2024, 05:10:04)
Initializing calculator
... einternal
1 frames in statefile, Ids are: 10000
Starting at frame 10000
Evaluating frame 10000
Import MD Topology (i.e. frame 10000) 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 = 10000, 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 more options to perform the MM calculations.
[8]:
!xtp_parallel -e qmmm -o qmmm_mm.xml -f state.hdf5 -j "write"
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2024-dev gitid: 22f1997 (compiled Apr 26 2024, 05:10:04)
Initializing calculator
... qmmm
... ... Initialized with 1 threads.
... ... Using 1 openmp threads for 1x1=1 total threads.
1 frames in statefile, Ids are: 10000
Starting at frame 10000
Evaluating frame 10000
Import MD Topology (i.e. frame 10000) from state.hdf5
....
... qmmm
... ... Writing job file qmmm_mm_jobs.xml
... ... In total 3000 jobs
Changes have not been written to state file.
The previous command generates a qmmm_mm_jobs.xml containing 3000 MM jobs to compute, if you examine that file, it should look something like:
<jobs>
<job>
<id>0</id>
<tag>thiophene_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,
[9]:
!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
[10]:
!xtp_parallel -e qmmm -o qmmm_mm.xml -f state.hdf5 -j "run"
!xtp_parallel -e qmmm -o qmmm_mm.xml -f state.hdf5 -j "read"
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2024-dev gitid: 22f1997 (compiled Apr 26 2024, 05:10:04)
Initializing calculator
... qmmm
... ... Initialized with 1 threads.
... ... Using 1 openmp threads for 1x1=1 total threads.
1 frames in statefile, Ids are: 10000
Starting at frame 10000
Evaluating frame 10000
Import MD Topology (i.e. frame 10000) 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 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: polarregion size: 2 charge[e]= -2.77556e-16
T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.78191e-14
T00 ERR ... 2024-4-26 5:14:3 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb
T00 ERR ... 2024-4-26 5:14:3 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
T00 ERR ... 2024-4-26 5:14:3 --Inter Region SCF Iteration 1 of 1
T00 ERR ... 2024-4-26 5:14:3 Evaluating polarregion 0
T00 ERR ... 2024-4-26 5:14:3 Evaluating interaction between polarregion 0 and staticregion 1
T00 ERR ... 2024-4-26 5:14:3 Starting Solving for classical polarization with 54 degrees of freedom.
T00 ERR ... 2024-4-26 5:14:3 CG: #iterations: 6, estimated error: 1.81713e-05
T00 ERR ... Total static energy [hrt]= -0.004971088488
T00 ERR ... Total polar energy [hrt]= -0.0007676658977
T00 ERR ... Total energy [hrt]= -0.005738754386
T00 ERR ... 2024-4-26 5:14:3 Evaluating staticregion 1
T00 ERR ... 2024-4-26 5:14:3 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: 2 charge[e]= -1
T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14
T00 ERR ... 2024-4-26 5:14:3 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb
T00 ERR ... 2024-4-26 5:14:3 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
T00 ERR ... 2024-4-26 5:14:3 --Inter Region SCF Iteration 1 of 1
T00 ERR ... 2024-4-26 5:14:3 Evaluating polarregion 0
T00 ERR ... 2024-4-26 5:14:3 Evaluating interaction between polarregion 0 and staticregion 1
T00 ERR ... 2024-4-26 5:14:3 Starting Solving for classical polarization with 54 degrees of freedom.
T00 ERR ... 2024-4-26 5:14:3 CG: #iterations: 7, estimated error: 2.932571714e-05
T00 ERR ... Total static energy [hrt]= -0.003915405303
T00 ERR ... Total polar energy [hrt]= -0.006268779815
T00 ERR ... Total energy [hrt]= -0.01018418512
T00 ERR ... 2024-4-26 5:14:3 Evaluating staticregion 1
T00 ERR ... 2024-4-26 5:14:3 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: 2 charge[e]= 1
T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14
T00 ERR ... 2024-4-26 5:14:3 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb
T00 ERR ... 2024-4-26 5:14:3 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
T00 ERR ... 2024-4-26 5:14:3 --Inter Region SCF Iteration 1 of 1
T00 ERR ... 2024-4-26 5:14:3 Evaluating polarregion 0
T00 ERR ... 2024-4-26 5:14:3 Evaluating interaction between polarregion 0 and staticregion 1
T00 ERR ... 2024-4-26 5:14:3 Starting Solving for classical polarization with 54 degrees of freedom.
T00 ERR ... 2024-4-26 5:14:3 CG: #iterations: 7, estimated error: 2.093123816e-05
T00 ERR ... Total static energy [hrt]= -0.005431444746
T00 ERR ... Total polar energy [hrt]= -0.004771992159
T00 ERR ... Total energy [hrt]= -0.01020343691
T00 ERR ... 2024-4-26 5:14:3 Evaluating staticregion 1
T00 ERR ... 2024-4-26 5:14:3 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: 2 charge[e]= -2.775557562e-16
T00 ERR ... Id: 1 type: staticregion size: 77 charge[e]= -1.693090113e-14
T00 ERR ... 2024-4-26 5:14:3 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb
T00 ERR ... 2024-4-26 5:14:3 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
T00 ERR ... 2024-4-26 5:14:3 --Inter Region SCF Iteration 1 of 1
T00 ERR ... 2024-4-26 5:14:3 Evaluating polarregion 0
T00 ERR ... 2024-4-26 5:14:3 Evaluating interaction between polarregion 0 and staticregion 1
T00 ERR ... 2024-4-26 5:14:3 Starting Solving for classical polarization with 54 degrees of freedom.
T00 ERR ... 2024-4-26 5:14:3 CG: #iterations: 5, estimated error: 3.321625188e-05
T00 ERR ... Total static energy [hrt]= -0.003424359186
T00 ERR ... Total polar energy [hrt]= -0.0005740411819
T00 ERR ... Total energy [hrt]= -0.003998400368
T00 ERR ... 2024-4-26 5:14:3 Evaluating staticregion 1
T00 ERR ... 2024-4-26 5:14:3 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 submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2024-dev gitid: 22f1997 (compiled Apr 26 2024, 05:10:04)
Initializing calculator
... qmmm
... ... Initialized with 1 threads.
... ... Using 1 openmp threads for 1x1=1 total threads.
1 frames in statefile, Ids are: 10000
Starting at frame 10000
Evaluating frame 10000
Import MD Topology (i.e. frame 10000) from state.hdf5
....
... qmmm
Found 1 states of type e
Found 1 states of type h
Found 2 states of type n
2996 incomplete jobs found.
Wrote MD topology (step = 10000, 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.
[11]:
!xtp_run -e eanalyze -f state.hdf5
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please submit bugs to https://github.com/votca/votca/issues
xtp_run, version 2024-dev gitid: 22f1997 (compiled Apr 26 2024, 05:10:04)
Initializing calculator
... eanalyze
1 frames in statefile, Ids are: 10000
Starting at frame 10000
Evaluating frame 10000
Import MD Topology (i.e. frame 10000) 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.
[12]:
!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 created a small option file to make the calculation cheaper.
[13]:
!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>
<ranges>full</ranges>
</gwbse>
<dftpackage>
<basisset>3-21G</basisset>
<auxbasisset>aux-def2-svp</auxbasisset>
</dftpackage>
</eqm>
</options>
For the sake of computational time let just compute the gw approximation and the singlet. You can also request the triplet or all, see the gwbse sectionfor the eqm calculator.
First we will write the job in a file and enable only the first 2 jobs
[14]:
!xtp_parallel -e eqm -o eqm.xml -f state.hdf5 -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 submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2024-dev gitid: 22f1997 (compiled Apr 26 2024, 05:10:04)
Initializing calculator
... eqm
... ... Initialized with 1 threads.
... ... Using 1 openmp threads for 1x1=1 total threads.
1 frames in statefile, Ids are: 10000
Starting at frame 10000
Evaluating frame 10000
Import MD Topology (i.e. frame 10000) 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
Here we used some more options. -o allows us to read in a file with options. -j changes the writing to running in this case. -x determines how many cores should be used for each job. We can also run multiple jobs in parallel using -p
[15]:
!xtp_parallel -e eqm -o eqm.xml -f state.hdf5 -j run -x 4
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2024-dev gitid: 22f1997 (compiled Apr 26 2024, 05:10:04)
Initializing calculator
... eqm
... ... Initialized with 1 threads.
... ... Using 4 openmp threads for 1x4=4 total threads.
1 frames in statefile, Ids are: 10000
Starting at frame 10000
Evaluating frame 10000
Import MD Topology (i.e. frame 10000) from state.hdf5
....
... eqm
MST ERR Job file = 'eqm.jobs', cache size = 8
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 ... 2024-4-26 5:14:9 Evaluating site 0
T00 ERR ... Running DFT
T00 ERR ... Running GWBSE
T00 ERR ... Running ESPFIT
T00 ERR ... ===== Running on 4 threads =====
T00 ERR ... 2024-4-26 5:14:18 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08
T00 ERR ... 2024-4-26 5:14:18 Calculating ESP at CHELPG grid points
T00 ERR ... 2024-4-26 5:14:21 Netcharge constrained to -0
T00 ERR ... Sum of fitted charges: -9.08995e-16
T00 ERR ... RMSE of fit: 0.00257031
T00 ERR ... RRMSE of fit: 0.23994
T00 ERR ... El Dipole from fitted charges [e*bohr]:
dx = -0.6800 dy = +0.1553 dz = -0.2850 |d|^2 = +0.5678
T00 ERR ... El Dipole from exact qm density [e*bohr]:
dx = -0.7024 dy = +0.1605 dz = -0.2943 |d|^2 = +0.6057
T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_0_n2s1.mps
T00 ERR ... 2024-4-26 5:14:21 Finished evaluating site 0
T00 ERR ... Saving data to molecule_0.orb
T00 ERR ... Reporting job results
T00 ERR ... Requesting next job
T00 ERR ... Next job: ID = 1
T00 ERR ... 2024-4-26 5:14:21 Evaluating site 1
T00 ERR ... Running DFT
T00 ERR ... Running GWBSE
T00 ERR ... Running ESPFIT
T00 ERR ... ===== Running on 4 threads =====
T00 ERR ... 2024-4-26 5:14:29 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08
T00 ERR ... 2024-4-26 5:14:29 Calculating ESP at CHELPG grid points
T00 ERR ... 2024-4-26 5:14:32 Netcharge constrained to 0
T00 ERR ... Sum of fitted charges: 6.66134e-16
T00 ERR ... RMSE of fit: 0.00254811
T00 ERR ... RRMSE of fit: 0.238125
T00 ERR ... El Dipole from fitted charges [e*bohr]:
dx = +0.1911 dy = +0.6925 dz = -0.2259 |d|^2 = +0.5670
T00 ERR ... El Dipole from exact qm density [e*bohr]:
dx = +0.1975 dy = +0.7157 dz = -0.2336 |d|^2 = +0.6057
T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_1_n2s1.mps
T00 ERR ... 2024-4-26 5:14:32 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.
As in the previous section, we set the GWBSE mode to G0W0and the ranges to full, but we compute only the gw approximation. We do not need the BSE results for the coupling calculations. For more information, check the iqm calculator options. We also want to 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.
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 submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2024-dev gitid: 22f1997 (compiled Apr 26 2024, 05:10:04)
Initializing calculator
... iqm
... ... Initialized with 1 threads.
... ... Using 1 openmp threads for 1x1=1 total threads.
1 frames in statefile, Ids are: 10000
Starting at frame 10000
Evaluating frame 10000
Import MD Topology (i.e. frame 10000) from state.hdf5
....
... iqm
... ... Writing job file iqm.jobs
... ... In total 90067 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 -s 0 -j run -q 1 -x 4
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2024-dev gitid: 22f1997 (compiled Apr 26 2024, 05:10:04)
Initializing calculator
... iqm
... ... Initialized with 1 threads.
... ... Using 4 openmp threads for 1x4=4 total threads.
1 frames in statefile, Ids are: 10000
Starting at frame 10000
Evaluating frame 10000
Import MD Topology (i.e. frame 10000) from state.hdf5
....
... iqm
MST ERR Job file = 'iqm.jobs', cache size = 1
MST ERR Initialize jobs from iqm.jobs
MST ERR Registered 90067 jobs.
T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Next job: ID = 0=> [ 0%]
T00 ERR ... 2024-4-26 5:14:43 Evaluating pair 0 [0:1] out of 90067
T00 ERR ... Running DFT
T00 ERR ... Calculating electronic couplings
T00 ERR ... Levels:Basis A[2:57] B[2:57]
T00 ERR ... Done with electronic couplings
T00 ERR ... Running GWBSE
T00 ERR ... Running BSECoupling
T00 ERR ... 2024-4-26 5:15:4 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 submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2024-dev gitid: 22f1997 (compiled Apr 26 2024, 05:10:04)
Initializing calculator
... iqm
... ... Initialized with 1 threads.
... ... Using 1 openmp threads for 1x1=1 total threads.
1 frames in statefile, Ids are: 10000
Starting at frame 10000
Evaluating frame 10000
Import MD Topology (i.e. frame 10000) from state.hdf5
....
... iqm
ERROR Pairs [total:updated(e,h,s,t)] 90067:(1,1,1,0) Incomplete jobs: 90066
Wrote MD topology (step = 10000, time = 0) to state.hdf5
... .
QMMM Calculations¶
We will run the QMMM calculations we will use the pregenerated qmmm.jobs file in the current work directory, so we can directly run the calculations. We also provide an option file in the OPTIONFILES folder. In qmmm calculations you can use the jobfile tag inside the optionfile to modify options from the jobfile. Here we modify the size of the staticregion.
[20]:
!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</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>100</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">s1</state>
<segments help="which segments to include in this region and which geometry they have">0:n</segments>
</qmregion>
<staticregion>
<id>1</id>
<cutoff>
<geometry>n</geometry>
<radius>jobfile</radius>
<region>0</region>
</cutoff>
</staticregion>
</regions>
</qmmm>
</options>
In the jobfile we then provide the specific option
[21]:
!cat qmmm.jobs
<jobs>
<job>
<id>0</id>
<tag>vacuum</tag>
<input>
<regions>
<staticregion>
<id>1</id>
<cutoff>
<radius>0.0</radius>
</cutoff>
</staticregion>
</regions>
</input>
<status>AVAILABLE</status>
</job>
<job>
<id>1</id>
<tag>static</tag>
<input>
<regions>
<staticregion>
<id>1</id>
<cutoff>
<radius>2.2</radius>
</cutoff>
</staticregion>
</regions>
</input>
<status>AVAILABLE</status>
</job>
</jobs>
[22]:
!xtp_parallel -e qmmm -o qmmm.xml -f state.hdf5 -j run -x 4
==================================================
======== VOTCA (http://www.votca.org) ========
==================================================
please submit bugs to https://github.com/votca/votca/issues
xtp_parallel, version 2024-dev gitid: 22f1997 (compiled Apr 26 2024, 05:10:04)
Initializing calculator
... qmmm
... ... Initialized with 1 threads.
... ... Using 4 openmp threads for 1x4=4 total threads.
1 frames in statefile, Ids are: 10000
Starting at frame 10000
Evaluating frame 10000
Import MD Topology (i.e. frame 10000) from state.hdf5
....
... qmmm
MST ERR Job file = 'qmmm.jobs', cache size = 8
MST ERR Initialize jobs from qmmm.jobs
MST ERR Registered 2 jobs.
T00 ERR ... Requesting next job
T00 ERR ... Assign jobs from stack
T00 ERR ... Next job: ID = 0=> [ 0%]
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: staticregion size: 0 charge[e]= 0
T00 ERR ... 2024-4-26 5:15:17 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb
T00 ERR ... 2024-4-26 5:15:17 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
T00 ERR ... 2024-4-26 5:15:17 --Inter Region SCF Iteration 1 of 1
T00 ERR ... 2024-4-26 5:15:17 Evaluating qmregion 0
T00 ERR ... 2024-4-26 5:15:17 Evaluating interaction between qmregion 0 and staticregion 1
T00 ERR ... Running DFT calculation
T00 ERR ... 2024-4-26 5:15:17 Using 4 threads
T00 ERR ... 2024-4-26 5:15:17 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +7.2498 +5.9987 +6.9816
T00 ERR ... C +8.3941 +5.2905 +7.2231
T00 ERR ... S +9.4238 +6.1259 +8.2255
T00 ERR ... C +8.4019 +7.4292 +8.3679
T00 ERR ... C +7.2542 +7.2442 +7.6483
T00 ERR ... H +6.4443 +5.6423 +6.3555
T00 ERR ... H +8.6517 +4.3152 +6.8421
T00 ERR ... H +8.6666 +8.2851 +8.9679
T00 ERR ... H +6.4528 +7.9674 +7.5999
T00 ERR ... 2024-4-26 5:15:17 Loaded DFT Basis Set 3-21G with 57 functions
T00 ERR ... 2024-4-26 5:15:17 Loaded AUX Basis Set aux-def2-svp with 310 functions
T00 ERR ... 2024-4-26 5:15:17 Total number of electrons: 44
T00 ERR ... 2024-4-26 5:15:17 Smallest value of AOOverlap matrix is 0.00446806
T00 ERR ... 2024-4-26 5:15:17 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2024-4-26 5:15:17 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 ... 2024-4-26 5:15:17 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2024-4-26 5:15:17 Constructed independent particle hamiltonian
T00 ERR ... 2024-4-26 5:15:17 Nuclear Repulsion Energy is 206.268375
T00 ERR ... 2024-4-26 5:15:17 Using hybrid functional with alpha=0.25
T00 ERR ... 2024-4-26 5:15:17 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2024-4-26 5:15:17 Setup Initial Guess using: atom
T00 ERR ... 2024-4-26 5:15:17 Calculating atom density for C
T00 ERR ... 2024-4-26 5:15:18 Calculating atom density for S
T00 ERR ... 2024-4-26 5:15:20 Calculating atom density for H
T00 ERR ... 2024-4-26 5:15:20 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2024-4-26 5:15:20 Iteration 1 of 100
T00 ERR ... 2024-4-26 5:15:20 Total Energy -550.081600252
T00 ERR ... 2024-4-26 5:15:20 DIIs error 0.200026975238
T00 ERR ... 2024-4-26 5:15:20 Delta Etot 0
T00 ERR ...
T00 ERR ... 2024-4-26 5:15:20 Iteration 2 of 100
T00 ERR ... 2024-4-26 5:15:20 Total Energy -550.145805792
T00 ERR ... 2024-4-26 5:15:20 DIIs error 0.125909450063
T00 ERR ... 2024-4-26 5:15:20 Delta Etot -0.0642055404938
T00 ERR ...
T00 ERR ... 2024-4-26 5:15:20 Iteration 3 of 100
T00 ERR ... 2024-4-26 5:15:20 Total Energy -550.17882103
T00 ERR ... 2024-4-26 5:15:20 DIIs error 0.0831559035579
T00 ERR ... 2024-4-26 5:15:20 Delta Etot -0.0330152381986
T00 ERR ...
T00 ERR ... 2024-4-26 5:15:20 Iteration 4 of 100
T00 ERR ... 2024-4-26 5:15:21 Total Energy -550.244109338
T00 ERR ... 2024-4-26 5:15:21 DIIs error 0.0176318536782
T00 ERR ... 2024-4-26 5:15:21 Delta Etot -0.0652883080879
T00 ERR ...
T00 ERR ... 2024-4-26 5:15:21 Iteration 5 of 100
T00 ERR ... 2024-4-26 5:15:21 Total Energy -550.244947894
T00 ERR ... 2024-4-26 5:15:21 DIIs error 0.014988914191
T00 ERR ... 2024-4-26 5:15:21 Delta Etot -0.000838555584778
T00 ERR ...
T00 ERR ... 2024-4-26 5:15:21 Iteration 6 of 100
T00 ERR ... 2024-4-26 5:15:21 Total Energy -550.247082976
T00 ERR ... 2024-4-26 5:15:21 DIIs error 0.00309252747725
T00 ERR ... 2024-4-26 5:15:21 Delta Etot -0.00213508168281
T00 ERR ...
T00 ERR ... 2024-4-26 5:15:21 Iteration 7 of 100
T00 ERR ... 2024-4-26 5:15:21 Total Energy -550.246906584
T00 ERR ... 2024-4-26 5:15:21 DIIs error 0.00444659224055
T00 ERR ... 2024-4-26 5:15:21 Delta Etot 0.000176391448122
T00 ERR ...
T00 ERR ... 2024-4-26 5:15:21 Iteration 8 of 100
T00 ERR ... 2024-4-26 5:15:21 Total Energy -550.247215354
T00 ERR ... 2024-4-26 5:15:21 DIIs error 0.000901969582837
T00 ERR ... 2024-4-26 5:15:21 Delta Etot -0.000308769827143
T00 ERR ...
T00 ERR ... 2024-4-26 5:15:21 Iteration 9 of 100
T00 ERR ... 2024-4-26 5:15:21 Total Energy -550.247224135
T00 ERR ... 2024-4-26 5:15:21 DIIs error 1.66359411839e-05
T00 ERR ... 2024-4-26 5:15:21 Delta Etot -8.78082391864e-06
T00 ERR ...
T00 ERR ... 2024-4-26 5:15:21 Iteration 10 of 100
T00 ERR ... 2024-4-26 5:15:22 Total Energy -550.247224137
T00 ERR ... 2024-4-26 5:15:22 DIIs error 7.44816654211e-06
T00 ERR ... 2024-4-26 5:15:22 Delta Etot -2.1398136596e-09
T00 ERR ...
T00 ERR ... 2024-4-26 5:15:22 Iteration 11 of 100
T00 ERR ... 2024-4-26 5:15:22 Total Energy -550.247224137
T00 ERR ... 2024-4-26 5:15:22 DIIs error 4.09973587948e-06
T00 ERR ... 2024-4-26 5:15:22 Delta Etot -3.84147824661e-10
T00 ERR ...
T00 ERR ... 2024-4-26 5:15:22 Iteration 12 of 100
T00 ERR ... 2024-4-26 5:15:22 Total Energy -550.247224138
T00 ERR ... 2024-4-26 5:15:22 DIIs error 3.57983849617e-07
T00 ERR ... 2024-4-26 5:15:22 Delta Etot -1.77010406333e-10
T00 ERR ...
T00 ERR ... 2024-4-26 5:15:22 Iteration 13 of 100
T00 ERR ... 2024-4-26 5:15:22 Total Energy -550.247224138
T00 ERR ... 2024-4-26 5:15:22 DIIs error 3.53011652196e-07
T00 ERR ... 2024-4-26 5:15:22 Delta Etot -2.04636307899e-12
T00 ERR ...
T00 ERR ... 2024-4-26 5:15:22 Iteration 14 of 100
T00 ERR ... 2024-4-26 5:15:22 Total Energy -550.247224138
T00 ERR ... 2024-4-26 5:15:22 DIIs error 1.91539348929e-08
T00 ERR ... 2024-4-26 5:15:22 Delta Etot -1.36424205266e-12
T00 ERR ... 2024-4-26 5:15:22 Total Energy has converged to -1.36424205e-12[Ha] after 14 iterations. DIIS error is converged up to 1.91539349e-08
T00 ERR ... 2024-4-26 5:15:22 Final Single Point Energy -550.247224138 Ha
T00 ERR ... 2024-4-26 5:15:22 Final Local Exc contribution -36.7123112404 Ha
T00 ERR ... 2024-4-26 5:15:22 Final Non Local Ex contribution -11.544596585 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -88.9735977642
T00 ERR ... 1 2 -10.2048959032
T00 ERR ... 2 2 -10.2047819158
T00 ERR ... 3 2 -10.1828118659
T00 ERR ... 4 2 -10.1816644485
T00 ERR ... 5 2 -7.9933053822
T00 ERR ... 6 2 -5.9030083048
T00 ERR ... 7 2 -5.8981617420
T00 ERR ... 8 2 -5.8931925346
T00 ERR ... 9 2 -0.9482760244
T00 ERR ... 10 2 -0.7734187741
T00 ERR ... 11 2 -0.7572291671
T00 ERR ... 12 2 -0.5827506766
T00 ERR ... 13 2 -0.5819901808
T00 ERR ... 14 2 -0.5419008974
T00 ERR ... 15 2 -0.4353372478
T00 ERR ... 16 2 -0.4115878773
T00 ERR ... 17 2 -0.4109429834
T00 ERR ... 18 2 -0.4101239222
T00 ERR ... 19 2 -0.3589152712
T00 ERR ... 20 2 -0.2677845431
T00 ERR ... 21 2 -0.2511381975
T00 ERR ... 22 0 +0.0050170212
T00 ERR ... 23 0 +0.0840478616
T00 ERR ... 24 0 +0.0856774887
T00 ERR ... 25 0 +0.1314841022
T00 ERR ... 26 0 +0.1459176016
T00 ERR ... 27 0 +0.1884497574
T00 ERR ... 28 0 +0.2152199950
T00 ERR ... 29 0 +0.2252530707
T00 ERR ... 30 0 +0.3000874565
T00 ERR ... 31 0 +0.3691990837
T00 ERR ... 32 0 +0.4542120483
T00 ERR ... 33 0 +0.4788882516
T00 ERR ... 34 0 +0.5311463630
T00 ERR ... 35 0 +0.5472159967
T00 ERR ... 36 0 +0.5658583862
T00 ERR ... 37 0 +0.6981865214
T00 ERR ... 38 0 +0.7435370928
T00 ERR ... 39 0 +0.7523827993
T00 ERR ... 40 0 +0.7585041826
T00 ERR ... 41 0 +0.7854640887
T00 ERR ... 42 0 +0.8181892159
T00 ERR ... 43 0 +0.8383578014
T00 ERR ... 44 0 +0.8576020000
T00 ERR ... 45 0 +1.0059623450
T00 ERR ... 46 0 +1.0224609391
T00 ERR ... 47 0 +1.0430809286
T00 ERR ... 48 0 +1.0768561902
T00 ERR ... 49 0 +1.0796706755
T00 ERR ... 50 0 +1.2717981111
T00 ERR ... 51 0 +1.3626083252
T00 ERR ... 52 0 +1.4091169570
T00 ERR ... 53 0 +1.4353854125
T00 ERR ... 54 0 +1.6255476375
T00 ERR ... 55 0 +1.8645718795
T00 ERR ... 56 0 +1.9753651815
T00 ERR ... 2024-4-26 5:15:22 Electric Dipole is[e*bohr]:
dx=-0.198030594211
dy=0.0453257610922
dz=-0.0833289023722
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2024-4-26 5:15:22 DFT calculation took 5.255246199 seconds.
T00 ERR ... 2024-4-26 5:15:22 RPA level range [0:56]
T00 ERR ... 2024-4-26 5:15:22 GW level range [0:56]
T00 ERR ... 2024-4-26 5:15:22 BSE level range occ[0:21] virt[22:56]
T00 ERR ... BSE type: full
T00 ERR ... 2024-4-26 5:15:22 BSE Hamiltonian has size 1540x1540
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 ... Store:
T00 ERR ... GW
T00 ERR ... Sigma integration: ppm
T00 ERR ... eta: 0.001
T00 ERR ... QP solver: grid
T00 ERR ... QP grid steps: 1001
T00 ERR ... QP grid spacing: 0.001
T00 ERR ... 2024-4-26 5:15:22 Using 4 threads
T00 ERR ... 2024-4-26 5:15:22 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2024-4-26 5:15:22 Molecule Coordinates [A]
T00 ERR ... 0 C 7.2498 5.9987 6.9816
T00 ERR ... 1 C 8.3941 5.2905 7.2231
T00 ERR ... 2 S 9.4238 6.1259 8.2255
T00 ERR ... 3 C 8.4019 7.4292 8.3679
T00 ERR ... 4 C 7.2542 7.2442 7.6483
T00 ERR ... 5 H 6.4443 5.6423 6.3555
T00 ERR ... 6 H 8.6517 4.3152 6.8421
T00 ERR ... 7 H 8.6666 8.2851 8.9679
T00 ERR ... 8 H 6.4528 7.9674 7.5999
T00 ERR ... 2024-4-26 5:15:22 DFT data was created by xtp
T00 ERR ... 2024-4-26 5:15:22 Loaded DFT Basis Set 3-21G
T00 ERR ... 2024-4-26 5:15:22 Filled DFT Basis of size 57
T00 ERR ... 2024-4-26 5:15:22 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2024-4-26 5:15:22 Filled Auxbasis of size 310
T00 ERR ... 2024-4-26 5:15:22 Calculating Mmn_beta (3-center-repulsion x orbitals)
T00 ERR ... 2024-4-26 5:15:22 Calculated Mmn_beta (3-center-repulsion x orbitals)
T00 ERR ... 2024-4-26 5:15:23 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2024-4-26 5:15:23 Set hybrid exchange factor: 0.25
T00 ERR ... 2024-4-26 5:15:23 Calculated exchange-correlation expectation values
T00 ERR ... 2024-4-26 5:15:23 Calculated Hartree exchange contribution
T00 ERR ... 2024-4-26 5:15:23 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... 2024-4-26 5:15:24 Not converged PQP states are:0
T00 ERR ... 2024-4-26 5:15:24 Increase the grid search interval
T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ... DeltaHLGap = +0.166439 Hartree
T00 ERR ... Level = 0 DFT = -88.9736 VXC = -4.8359 S-X = -7.2740 S-C = -9.1023 GWA = -100.5140
T00 ERR ... Level = 1 DFT = -10.2049 VXC = -1.7037 S-X = -2.6702 S-C = +0.6565 GWA = -10.5149
T00 ERR ... Level = 2 DFT = -10.2048 VXC = -1.7036 S-X = -2.6702 S-C = +0.6564 GWA = -10.5149
T00 ERR ... Level = 3 DFT = -10.1828 VXC = -1.7034 S-X = -2.6695 S-C = +0.6382 GWA = -10.5107
T00 ERR ... Level = 4 DFT = -10.1817 VXC = -1.7038 S-X = -2.6706 S-C = +0.6381 GWA = -10.5103
T00 ERR ... Level = 5 DFT = -7.9933 VXC = -1.5790 S-X = -2.5124 S-C = +0.5079 GWA = -8.4188
T00 ERR ... Level = 6 DFT = -5.9030 VXC = -1.5781 S-X = -2.1975 S-C = +0.4099 GWA = -6.1126
T00 ERR ... Level = 7 DFT = -5.8982 VXC = -1.5795 S-X = -2.2025 S-C = +0.4117 GWA = -6.1096
T00 ERR ... Level = 8 DFT = -5.8932 VXC = -1.5816 S-X = -2.2056 S-C = +0.4159 GWA = -6.1013
T00 ERR ... Level = 9 DFT = -0.9483 VXC = -0.4799 S-X = -0.7210 S-C = +0.2337 GWA = -0.9556
T00 ERR ... Level = 10 DFT = -0.7734 VXC = -0.4801 S-X = -0.6934 S-C = +0.1712 GWA = -0.8156
T00 ERR ... Level = 11 DFT = -0.7572 VXC = -0.4743 S-X = -0.6888 S-C = +0.1624 GWA = -0.8093
T00 ERR ... Level = 12 DFT = -0.5828 VXC = -0.4479 S-X = -0.6053 S-C = +0.0965 GWA = -0.6437
T00 ERR ... Level = 13 DFT = -0.5820 VXC = -0.4492 S-X = -0.6170 S-C = +0.1075 GWA = -0.6423
T00 ERR ... Level = 14 DFT = -0.5419 VXC = -0.4233 S-X = -0.5767 S-C = +0.0925 GWA = -0.6028
T00 ERR ... Level = 15 DFT = -0.4353 VXC = -0.4383 S-X = -0.5652 S-C = +0.0650 GWA = -0.4972
T00 ERR ... Level = 16 DFT = -0.4116 VXC = -0.3869 S-X = -0.5025 S-C = +0.0725 GWA = -0.4546
T00 ERR ... Level = 17 DFT = -0.4109 VXC = -0.4406 S-X = -0.5521 S-C = +0.0533 GWA = -0.4692
T00 ERR ... Level = 18 DFT = -0.4101 VXC = -0.4483 S-X = -0.5700 S-C = +0.0642 GWA = -0.4677
T00 ERR ... Level = 19 DFT = -0.3589 VXC = -0.4409 S-X = -0.5424 S-C = +0.0525 GWA = -0.4079
T00 ERR ... Level = 20 DFT = -0.2678 VXC = -0.3978 S-X = -0.4669 S-C = +0.0273 GWA = -0.3095
T00 ERR ... HOMO = 21 DFT = -0.2511 VXC = -0.3917 S-X = -0.4597 S-C = +0.0212 GWA = -0.2979
T00 ERR ... LUMO = 22 DFT = +0.0050 VXC = -0.3949 S-X = -0.2492 S-C = -0.0261 GWA = +0.1247
T00 ERR ... Level = 23 DFT = +0.0840 VXC = -0.3546 S-X = -0.1950 S-C = -0.0394 GWA = +0.2042
T00 ERR ... Level = 24 DFT = +0.0857 VXC = -0.3855 S-X = -0.2100 S-C = -0.0603 GWA = +0.2009
T00 ERR ... Level = 25 DFT = +0.1315 VXC = -0.2673 S-X = -0.1202 S-C = -0.0446 GWA = +0.2339
T00 ERR ... Level = 26 DFT = +0.1459 VXC = -0.3506 S-X = -0.1843 S-C = -0.0493 GWA = +0.2630
T00 ERR ... Level = 27 DFT = +0.1884 VXC = -0.2667 S-X = -0.1124 S-C = -0.0523 GWA = +0.2905
T00 ERR ... Level = 28 DFT = +0.2152 VXC = -0.2795 S-X = -0.1238 S-C = -0.0564 GWA = +0.3145
T00 ERR ... Level = 29 DFT = +0.2253 VXC = -0.2682 S-X = -0.1138 S-C = -0.0514 GWA = +0.3283
T00 ERR ... Level = 30 DFT = +0.3001 VXC = -0.3268 S-X = -0.1546 S-C = -0.0499 GWA = +0.4224
T00 ERR ... Level = 31 DFT = +0.3692 VXC = -0.3231 S-X = -0.1440 S-C = -0.0610 GWA = +0.4873
T00 ERR ... Level = 32 DFT = +0.4542 VXC = -0.3222 S-X = -0.1414 S-C = -0.0671 GWA = +0.5679
T00 ERR ... Level = 33 DFT = +0.4789 VXC = -0.3846 S-X = -0.1682 S-C = -0.0916 GWA = +0.6037
T00 ERR ... Level = 34 DFT = +0.5311 VXC = -0.3405 S-X = -0.1420 S-C = -0.0719 GWA = +0.6578
T00 ERR ... Level = 35 DFT = +0.5472 VXC = -0.3941 S-X = -0.1782 S-C = -0.0900 GWA = +0.6731
T00 ERR ... Level = 36 DFT = +0.5659 VXC = -0.4088 S-X = -0.1812 S-C = -0.1135 GWA = +0.6800
T00 ERR ... Level = 37 DFT = +0.6982 VXC = -0.3651 S-X = -0.1349 S-C = -0.1271 GWA = +0.8014
T00 ERR ... Level = 38 DFT = +0.7435 VXC = -0.3430 S-X = -0.1262 S-C = -0.0995 GWA = +0.8608
T00 ERR ... Level = 39 DFT = +0.7524 VXC = -0.3732 S-X = -0.1224 S-C = -0.2008 GWA = +0.8023
T00 ERR ... Level = 40 DFT = +0.7585 VXC = -0.4109 S-X = -0.1582 S-C = -0.1494 GWA = +0.8618
T00 ERR ... Level = 41 DFT = +0.7855 VXC = -0.3747 S-X = -0.1214 S-C = -0.2595 GWA = +0.7793
T00 ERR ... Level = 42 DFT = +0.8182 VXC = -0.4317 S-X = -0.1632 S-C = -0.1328 GWA = +0.9539
T00 ERR ... Level = 43 DFT = +0.8384 VXC = -0.3738 S-X = -0.1155 S-C = -0.1595 GWA = +0.9371
T00 ERR ... Level = 44 DFT = +0.8576 VXC = -0.3706 S-X = -0.1131 S-C = -0.2291 GWA = +0.8860
T00 ERR ... Level = 45 DFT = +1.0060 VXC = -0.3989 S-X = -0.1294 S-C = -0.2481 GWA = +1.0274
T00 ERR ... Level = 46 DFT = +1.0225 VXC = -0.4409 S-X = -0.1530 S-C = -0.1950 GWA = +1.1153
T00 ERR ... Level = 47 DFT = +1.0431 VXC = -0.4126 S-X = -0.1364 S-C = -0.1337 GWA = +1.1855
T00 ERR ... Level = 48 DFT = +1.0769 VXC = -0.4080 S-X = -0.1328 S-C = -0.2171 GWA = +1.1350
T00 ERR ... Level = 49 DFT = +1.0797 VXC = -0.4072 S-X = -0.1327 S-C = -0.2137 GWA = +1.1404
T00 ERR ... Level = 50 DFT = +1.2718 VXC = -0.3326 S-X = -0.0875 S-C = -0.1089 GWA = +1.4081
T00 ERR ... Level = 51 DFT = +1.3626 VXC = -0.3464 S-X = -0.0950 S-C = +0.0162 GWA = +1.6302
T00 ERR ... Level = 52 DFT = +1.4091 VXC = -0.3317 S-X = -0.0810 S-C = -0.1793 GWA = +1.4804
T00 ERR ... Level = 53 DFT = +1.4354 VXC = -0.3729 S-X = -0.1223 S-C = -0.2214 GWA = +1.4646
T00 ERR ... Level = 54 DFT = +1.6255 VXC = -0.3926 S-X = -0.1272 S-C = -0.0030 GWA = +1.8879
T00 ERR ... Level = 55 DFT = +1.8646 VXC = -0.3876 S-X = -0.1147 S-C = +0.0032 GWA = +2.1406
T00 ERR ... Level = 56 DFT = +1.9754 VXC = -0.3803 S-X = -0.1060 S-C = -0.0467 GWA = +2.2030
T00 ERR ... 2024-4-26 5:15:24 Calculated offdiagonal part of Sigma
T00 ERR ... 2024-4-26 5:15:24 Full quasiparticle Hamiltonian
T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ... Level = 0 PQP = -100.514041 DQP = -100.514070
T00 ERR ... Level = 1 PQP = -10.514945 DQP = -10.515280
T00 ERR ... Level = 2 PQP = -10.514929 DQP = -10.515210
T00 ERR ... Level = 3 PQP = -10.510681 DQP = -10.510992
T00 ERR ... Level = 4 PQP = -10.510350 DQP = -10.510512
T00 ERR ... Level = 5 PQP = -8.418801 DQP = -8.419129
T00 ERR ... Level = 6 PQP = -6.112596 DQP = -6.112612
T00 ERR ... Level = 7 PQP = -6.109560 DQP = -6.109557
T00 ERR ... Level = 8 PQP = -6.101341 DQP = -6.101344
T00 ERR ... Level = 9 PQP = -0.955636 DQP = -0.959526
T00 ERR ... Level = 10 PQP = -0.815632 DQP = -0.814391
T00 ERR ... Level = 11 PQP = -0.809301 DQP = -0.810797
T00 ERR ... Level = 12 PQP = -0.643711 DQP = -0.646762
T00 ERR ... Level = 13 PQP = -0.642346 DQP = -0.644766
T00 ERR ... Level = 14 PQP = -0.602778 DQP = -0.606019
T00 ERR ... Level = 15 PQP = -0.497202 DQP = -0.498339
T00 ERR ... Level = 16 PQP = -0.454594 DQP = -0.473176
T00 ERR ... Level = 17 PQP = -0.469160 DQP = -0.468101
T00 ERR ... Level = 18 PQP = -0.467652 DQP = -0.458980
T00 ERR ... Level = 19 PQP = -0.407862 DQP = -0.409977
T00 ERR ... Level = 20 PQP = -0.309525 DQP = -0.319572
T00 ERR ... HOMO = 21 PQP = -0.297912 DQP = -0.312385
T00 ERR ... LUMO = 22 PQP = +0.124682 DQP = +0.121420
T00 ERR ... Level = 23 PQP = +0.204237 DQP = +0.189928
T00 ERR ... Level = 24 PQP = +0.200921 DQP = +0.199304
T00 ERR ... Level = 25 PQP = +0.233888 DQP = +0.231978
T00 ERR ... Level = 26 PQP = +0.262967 DQP = +0.260071
T00 ERR ... Level = 27 PQP = +0.290455 DQP = +0.284437
T00 ERR ... Level = 28 PQP = +0.314517 DQP = +0.309605
T00 ERR ... Level = 29 PQP = +0.328254 DQP = +0.324909
T00 ERR ... Level = 30 PQP = +0.422416 DQP = +0.420833
T00 ERR ... Level = 31 PQP = +0.487304 DQP = +0.480651
T00 ERR ... Level = 32 PQP = +0.567875 DQP = +0.560148
T00 ERR ... Level = 33 PQP = +0.603673 DQP = +0.594583
T00 ERR ... Level = 34 PQP = +0.657810 DQP = +0.657980
T00 ERR ... Level = 35 PQP = +0.673116 DQP = +0.669170
T00 ERR ... Level = 36 PQP = +0.679953 DQP = +0.677714
T00 ERR ... Level = 37 PQP = +0.801363 DQP = +0.790150
T00 ERR ... Level = 38 PQP = +0.860807 DQP = +0.798112
T00 ERR ... Level = 39 PQP = +0.802343 DQP = +0.798213
T00 ERR ... Level = 40 PQP = +0.861752 DQP = +0.848480
T00 ERR ... Level = 41 PQP = +0.779331 DQP = +0.858231
T00 ERR ... Level = 42 PQP = +0.953892 DQP = +0.907846
T00 ERR ... Level = 43 PQP = +0.937130 DQP = +0.951603
T00 ERR ... Level = 44 PQP = +0.886015 DQP = +0.956477
T00 ERR ... Level = 45 PQP = +1.027377 DQP = +1.021337
T00 ERR ... Level = 46 PQP = +1.115294 DQP = +1.082964
T00 ERR ... Level = 47 PQP = +1.185546 DQP = +1.136991
T00 ERR ... Level = 48 PQP = +1.135029 DQP = +1.151676
T00 ERR ... Level = 49 PQP = +1.140427 DQP = +1.188085
T00 ERR ... Level = 50 PQP = +1.408053 DQP = +1.409622
T00 ERR ... Level = 51 PQP = +1.630212 DQP = +1.465925
T00 ERR ... Level = 52 PQP = +1.480430 DQP = +1.486029
T00 ERR ... Level = 53 PQP = +1.464575 DQP = +1.649748
T00 ERR ... Level = 54 PQP = +1.887856 DQP = +1.948671
T00 ERR ... Level = 55 PQP = +2.140569 DQP = +2.151560
T00 ERR ... Level = 56 PQP = +2.202959 DQP = +2.219519
T00 ERR ... 2024-4-26 5:15:24 Diagonalized QP Hamiltonian
T00 ERR ... 2024-4-26 5:15:24 GW calculation took 1.300169703 seconds.
T00 ERR ... 2024-4-26 5:15:24 Setup Full triplet hamiltonian
T00 ERR ... 2024-4-26 5:15:24 Davidson Solver using 4 threads.
T00 ERR ... 2024-4-26 5:15:24 Tolerance : 0.0001
T00 ERR ... 2024-4-26 5:15:24 DPR Correction
T00 ERR ... 2024-4-26 5:15:24 Matrix size : 1540x1540
T00 ERR ... 2024-4-26 5:15:24 iter Search Space Norm
T00 ERR ... 2024-4-26 5:15:24 0 200 7.58e-02 0.00% converged
T00 ERR ... 2024-4-26 5:15:25 1 310 1.05e-02 0.00% converged
T00 ERR ... 2024-4-26 5:15:26 2 420 7.07e-04 47.00% converged
T00 ERR ... 2024-4-26 5:15:27 3 479 5.76e-05 100.00% converged
T00 ERR ... 2024-4-26 5:15:27 Davidson converged after 3 iterations.
T00 ERR ... 2024-4-26 5:15:27-----------------------------------
T00 ERR ... 2024-4-26 5:15:27- Davidson ran for 3.087650504secs.
T00 ERR ... 2024-4-26 5:15:27-----------------------------------
T00 ERR ... 2024-4-26 5:15:27 Solved BSE for triplets
T00 ERR ... ====== triplet energies (eV) ======
T00 ERR ... T = 1 Omega = +3.800521430792 eV lamdba = +326.27 nm <FT> = +12.4571 <K_d> = -8.6566
T00 ERR ... HOMO-0 -> LUMO+0 : 94.9%
T00 ERR ...
T00 ERR ... T = 2 Omega = +4.694966966171 eV lamdba = +264.11 nm <FT> = +12.1025 <K_d> = -7.4075
T00 ERR ... HOMO-1 -> LUMO+0 : 94.7%
T00 ERR ...
T00 ERR ... T = 3 Omega = +6.074096141469 eV lamdba = +204.15 nm <FT> = +14.0290 <K_d> = -7.9549
T00 ERR ... HOMO-0 -> LUMO+2 : 85.7%
T00 ERR ...
T00 ERR ... T = 4 Omega = +6.651175902908 eV lamdba = +186.43 nm <FT> = +14.1721 <K_d> = -7.5209
T00 ERR ... HOMO-1 -> LUMO+2 : 93.6%
T00 ERR ...
T00 ERR ... T = 5 Omega = +7.119113565350 eV lamdba = +174.18 nm <FT> = +13.8290 <K_d> = -6.7099
T00 ERR ... HOMO-0 -> LUMO+1 : 96.8%
T00 ERR ...
T00 ERR ... T = 6 Omega = +7.253659280794 eV lamdba = +170.95 nm <FT> = +14.1595 <K_d> = -6.9059
T00 ERR ... HOMO-1 -> LUMO+1 : 96.7%
T00 ERR ...
T00 ERR ... T = 7 Omega = +7.692529905131 eV lamdba = +161.20 nm <FT> = +14.5810 <K_d> = -6.8884
T00 ERR ... HOMO-2 -> LUMO+0 : 97.0%
T00 ERR ...
T00 ERR ... T = 8 Omega = +8.360415744466 eV lamdba = +148.32 nm <FT> = +14.8864 <K_d> = -6.5260
T00 ERR ... HOMO-0 -> LUMO+3 : 66.2%
T00 ERR ...
T00 ERR ... T = 9 Omega = +8.709150954950 eV lamdba = +142.38 nm <FT> = +15.7033 <K_d> = -6.9942
T00 ERR ... HOMO-5 -> LUMO+0 : 89.9%
T00 ERR ...
T00 ERR ... T = 10 Omega = +8.808130418322 eV lamdba = +140.78 nm <FT> = +15.2710 <K_d> = -6.4628
T00 ERR ... HOMO-0 -> LUMO+4 : 59.4%
T00 ERR ...
T00 ERR ... T = 11 Omega = +8.861820701811 eV lamdba = +139.93 nm <FT> = +15.7347 <K_d> = -6.8729
T00 ERR ... HOMO-1 -> LUMO+4 : 81.7%
T00 ERR ...
T00 ERR ... T = 12 Omega = +8.931777080494 eV lamdba = +138.83 nm <FT> = +16.9653 <K_d> = -8.0335
T00 ERR ... HOMO-2 -> LUMO+1 : 96.6%
T00 ERR ...
T00 ERR ... T = 13 Omega = +9.155621715267 eV lamdba = +135.44 nm <FT> = +15.0620 <K_d> = -5.9063
T00 ERR ... HOMO-1 -> LUMO+3 : 81.6%
T00 ERR ...
T00 ERR ... T = 14 Omega = +9.268229054691 eV lamdba = +133.79 nm <FT> = +16.2244 <K_d> = -6.9562
T00 ERR ... HOMO-3 -> LUMO+0 : 95.2%
T00 ERR ...
T00 ERR ... T = 15 Omega = +9.310912859117 eV lamdba = +133.18 nm <FT> = +16.3019 <K_d> = -6.9910
T00 ERR ... HOMO-4 -> LUMO+0 : 80.6%
T00 ERR ...
T00 ERR ... T = 16 Omega = +9.928530519145 eV lamdba = +124.89 nm <FT> = +17.1160 <K_d> = -7.1874
T00 ERR ... HOMO-6 -> LUMO+0 : 85.5%
T00 ERR ...
T00 ERR ... T = 17 Omega = +9.949243156792 eV lamdba = +124.63 nm <FT> = +16.2195 <K_d> = -6.2702
T00 ERR ... HOMO-0 -> LUMO+5 : 85.3%
T00 ERR ...
T00 ERR ... T = 18 Omega = +10.372249697088 eV lamdba = +119.55 nm <FT> = +16.6600 <K_d> = -6.2877
T00 ERR ... HOMO-2 -> LUMO+2 : 76.5%
T00 ERR ...
T00 ERR ... T = 19 Omega = +10.741780841210 eV lamdba = +115.44 nm <FT> = +17.3684 <K_d> = -6.6266
T00 ERR ...
T00 ERR ... T = 20 Omega = +10.842252110402 eV lamdba = +114.37 nm <FT> = +17.5322 <K_d> = -6.6899
T00 ERR ...
T00 ERR ... T = 21 Omega = +10.842871536274 eV lamdba = +114.36 nm <FT> = +16.8598 <K_d> = -6.0169
T00 ERR ... HOMO-0 -> LUMO+6 : 77.7%
T00 ERR ...
T00 ERR ... T = 22 Omega = +10.871821171512 eV lamdba = +114.06 nm <FT> = +18.8968 <K_d> = -8.0250
T00 ERR ... HOMO-2 -> LUMO+4 : 54.2%
T00 ERR ...
T00 ERR ... T = 23 Omega = +10.941563572001 eV lamdba = +113.33 nm <FT> = +17.8090 <K_d> = -6.8674
T00 ERR ... HOMO-5 -> LUMO+2 : 92.2%
T00 ERR ...
T00 ERR ... T = 24 Omega = +10.955429010708 eV lamdba = +113.19 nm <FT> = +17.2538 <K_d> = -6.2984
T00 ERR ...
T00 ERR ... T = 25 Omega = +11.145405777977 eV lamdba = +111.26 nm <FT> = +18.4633 <K_d> = -7.3179
T00 ERR ... HOMO-4 -> LUMO+2 : 80.3%
T00 ERR ...
T00 ERR ... T = 26 Omega = +11.282093256349 eV lamdba = +109.91 nm <FT> = +17.7995 <K_d> = -6.5174
T00 ERR ... HOMO-5 -> LUMO+1 : 75.3%
T00 ERR ...
T00 ERR ... T = 27 Omega = +11.453990337266 eV lamdba = +108.26 nm <FT> = +17.1892 <K_d> = -5.7352
T00 ERR ...
T00 ERR ... T = 28 Omega = +11.466213322395 eV lamdba = +108.14 nm <FT> = +18.8876 <K_d> = -7.4213
T00 ERR ... HOMO-2 -> LUMO+3 : 57.7%
T00 ERR ...
T00 ERR ... T = 29 Omega = +11.658865574139 eV lamdba = +106.36 nm <FT> = +20.0757 <K_d> = -8.4168
T00 ERR ...
T00 ERR ... T = 30 Omega = +11.691983352295 eV lamdba = +106.06 nm <FT> = +18.9088 <K_d> = -7.2168
T00 ERR ...
T00 ERR ... T = 31 Omega = +11.775134576848 eV lamdba = +105.31 nm <FT> = +17.3378 <K_d> = -5.5627
T00 ERR ... HOMO-1 -> LUMO+7 : 82.6%
T00 ERR ...
T00 ERR ... T = 32 Omega = +11.931979773921 eV lamdba = +103.92 nm <FT> = +20.3555 <K_d> = -8.4235
T00 ERR ...
T00 ERR ... T = 33 Omega = +12.071742757957 eV lamdba = +102.72 nm <FT> = +20.1423 <K_d> = -8.0706
T00 ERR ...
T00 ERR ... T = 34 Omega = +12.197608808938 eV lamdba = +101.66 nm <FT> = +19.0738 <K_d> = -6.8762
T00 ERR ... HOMO-6 -> LUMO+2 : 71.1%
T00 ERR ...
T00 ERR ... T = 35 Omega = +12.203319981638 eV lamdba = +101.61 nm <FT> = +19.7412 <K_d> = -7.5378
T00 ERR ...
T00 ERR ... T = 36 Omega = +12.569565764215 eV lamdba = +98.65 nm <FT> = +19.4324 <K_d> = -6.8629
T00 ERR ... HOMO-6 -> LUMO+1 : 68.7%
T00 ERR ...
T00 ERR ... T = 37 Omega = +12.665145910553 eV lamdba = +97.91 nm <FT> = +19.4992 <K_d> = -6.8341
T00 ERR ... HOMO-5 -> LUMO+4 : 71.0%
T00 ERR ...
T00 ERR ... T = 38 Omega = +12.755890120138 eV lamdba = +97.21 nm <FT> = +20.3321 <K_d> = -7.5762
T00 ERR ...
T00 ERR ... T = 39 Omega = +13.039484787730 eV lamdba = +95.10 nm <FT> = +19.6598 <K_d> = -6.6203
T00 ERR ... HOMO-0 -> LUMO+8 : 92.5%
T00 ERR ...
T00 ERR ... T = 40 Omega = +13.102947112630 eV lamdba = +94.64 nm <FT> = +19.2979 <K_d> = -6.1950
T00 ERR ... HOMO-5 -> LUMO+3 : 52.5%
T00 ERR ...
T00 ERR ... T = 41 Omega = +13.193096834034 eV lamdba = +93.99 nm <FT> = +20.5828 <K_d> = -7.3897
T00 ERR ... HOMO-4 -> LUMO+4 : 60.6%
T00 ERR ...
T00 ERR ... T = 42 Omega = +13.416005950061 eV lamdba = +92.43 nm <FT> = +19.6982 <K_d> = -6.2822
T00 ERR ... HOMO-7 -> LUMO+0 : 81.3%
T00 ERR ...
T00 ERR ... T = 43 Omega = +13.496670493638 eV lamdba = +91.87 nm <FT> = +19.4551 <K_d> = -5.9585
T00 ERR ... HOMO-2 -> LUMO+5 : 78.5%
T00 ERR ...
T00 ERR ... T = 44 Omega = +13.585237418377 eV lamdba = +91.28 nm <FT> = +19.5368 <K_d> = -5.9516
T00 ERR ... HOMO-1 -> LUMO+8 : 50.9%
T00 ERR ...
T00 ERR ... T = 45 Omega = +13.746273585827 eV lamdba = +90.21 nm <FT> = +20.6014 <K_d> = -6.8551
T00 ERR ... HOMO-3 -> LUMO+4 : 57.5%
T00 ERR ...
T00 ERR ... T = 46 Omega = +14.031498383430 eV lamdba = +88.37 nm <FT> = +20.7774 <K_d> = -6.7459
T00 ERR ... HOMO-8 -> LUMO+0 : 88.2%
T00 ERR ...
T00 ERR ... T = 47 Omega = +14.073826273695 eV lamdba = +88.11 nm <FT> = +20.4159 <K_d> = -6.3421
T00 ERR ... HOMO-6 -> LUMO+4 : 53.8%
T00 ERR ...
T00 ERR ... T = 48 Omega = +14.133680723328 eV lamdba = +87.73 nm <FT> = +21.0086 <K_d> = -6.8749
T00 ERR ... HOMO-9 -> LUMO+0 : 89.4%
T00 ERR ...
T00 ERR ... T = 49 Omega = +14.229822331260 eV lamdba = +87.14 nm <FT> = +20.8462 <K_d> = -6.6164
T00 ERR ...
T00 ERR ... T = 50 Omega = +14.352398675231 eV lamdba = +86.40 nm <FT> = +20.1582 <K_d> = -5.8058
T00 ERR ...
T00 ERR ... T = 51 Omega = +14.626321544761 eV lamdba = +84.78 nm <FT> = +20.3931 <K_d> = -5.7668
T00 ERR ... HOMO-5 -> LUMO+5 : 87.4%
T00 ERR ...
T00 ERR ... T = 52 Omega = +14.732968968493 eV lamdba = +84.16 nm <FT> = +20.5914 <K_d> = -5.8585
T00 ERR ...
T00 ERR ... T = 53 Omega = +14.750761346687 eV lamdba = +84.06 nm <FT> = +20.7041 <K_d> = -5.9533
T00 ERR ...
T00 ERR ... T = 54 Omega = +14.797809421462 eV lamdba = +83.80 nm <FT> = +21.2423 <K_d> = -6.4445
T00 ERR ...
T00 ERR ... T = 55 Omega = +14.977989879891 eV lamdba = +82.79 nm <FT> = +21.3991 <K_d> = -6.4211
T00 ERR ... HOMO-0 -> LUMO+9 : 91.0%
T00 ERR ...
T00 ERR ... T = 56 Omega = +15.033548768185 eV lamdba = +82.48 nm <FT> = +21.7466 <K_d> = -6.7131
T00 ERR ... HOMO-7 -> LUMO+2 : 89.7%
T00 ERR ...
T00 ERR ... T = 57 Omega = +15.218372685490 eV lamdba = +81.48 nm <FT> = +21.1969 <K_d> = -5.9785
T00 ERR ...
T00 ERR ... T = 58 Omega = +15.285725753537 eV lamdba = +81.12 nm <FT> = +21.4282 <K_d> = -6.1425
T00 ERR ... HOMO-1 -> LUMO+9 : 62.6%
T00 ERR ...
T00 ERR ... T = 59 Omega = +15.501427404868 eV lamdba = +79.99 nm <FT> = +22.1254 <K_d> = -6.6240
T00 ERR ... HOMO-7 -> LUMO+1 : 64.6%
T00 ERR ...
T00 ERR ... T = 60 Omega = +15.528998248809 eV lamdba = +79.85 nm <FT> = +21.1314 <K_d> = -5.6024
T00 ERR ... HOMO-5 -> LUMO+6 : 72.4%
T00 ERR ...
T00 ERR ... T = 61 Omega = +15.663952593306 eV lamdba = +79.16 nm <FT> = +21.7980 <K_d> = -6.1341
T00 ERR ... HOMO-5 -> LUMO+7 : 62.2%
T00 ERR ...
T00 ERR ... T = 62 Omega = +15.742997432177 eV lamdba = +78.77 nm <FT> = +21.7923 <K_d> = -6.0493
T00 ERR ... HOMO-4 -> LUMO+7 : 54.7%
T00 ERR ...
T00 ERR ... T = 63 Omega = +15.764371834033 eV lamdba = +78.66 nm <FT> = +21.8317 <K_d> = -6.0673
T00 ERR ... HOMO-3 -> LUMO+7 : 59.6%
T00 ERR ...
T00 ERR ... T = 64 Omega = +15.895014330043 eV lamdba = +78.01 nm <FT> = +22.8397 <K_d> = -6.9447
T00 ERR ... HOMO-2 -> LUMO+8 : 88.0%
T00 ERR ...
T00 ERR ... T = 65 Omega = +15.969211519633 eV lamdba = +77.65 nm <FT> = +22.6676 <K_d> = -6.6984
T00 ERR ... HOMO-9 -> LUMO+2 : 65.8%
T00 ERR ...
T00 ERR ... T = 66 Omega = +16.213130126458 eV lamdba = +76.48 nm <FT> = +22.9353 <K_d> = -6.7222
T00 ERR ... HOMO-8 -> LUMO+2 : 88.1%
T00 ERR ...
T00 ERR ... T = 67 Omega = +16.343398782912 eV lamdba = +75.87 nm <FT> = +22.5044 <K_d> = -6.1610
T00 ERR ... HOMO-6 -> LUMO+7 : 63.1%
T00 ERR ...
T00 ERR ... T = 68 Omega = +16.371486940924 eV lamdba = +75.74 nm <FT> = +23.0796 <K_d> = -6.7081
T00 ERR ... HOMO-9 -> LUMO+1 : 80.8%
T00 ERR ...
T00 ERR ... T = 69 Omega = +16.587978914075 eV lamdba = +74.75 nm <FT> = +22.1840 <K_d> = -5.5961
T00 ERR ... HOMO-6 -> LUMO+6 : 63.4%
T00 ERR ...
T00 ERR ... T = 70 Omega = +16.608064052574 eV lamdba = +74.66 nm <FT> = +24.1053 <K_d> = -7.4973
T00 ERR ... HOMO-1 -> LUMO+10 : 79.2%
T00 ERR ...
T00 ERR ... T = 71 Omega = +16.624358781249 eV lamdba = +74.59 nm <FT> = +23.1231 <K_d> = -6.4988
T00 ERR ... HOMO-8 -> LUMO+1 : 87.2%
T00 ERR ...
T00 ERR ... T = 72 Omega = +17.063848558635 eV lamdba = +72.67 nm <FT> = +24.0548 <K_d> = -6.9910
T00 ERR ... HOMO-5 -> LUMO+8 : 54.0%
T00 ERR ...
T00 ERR ... T = 73 Omega = +17.081968649524 eV lamdba = +72.59 nm <FT> = +23.6659 <K_d> = -6.5839
T00 ERR ... HOMO-0 -> LUMO+10 : 94.5%
T00 ERR ...
T00 ERR ... T = 74 Omega = +17.140387510645 eV lamdba = +72.34 nm <FT> = +23.6413 <K_d> = -6.5010
T00 ERR ... HOMO-7 -> LUMO+4 : 50.7%
T00 ERR ...
T00 ERR ... T = 75 Omega = +17.248940274870 eV lamdba = +71.89 nm <FT> = +22.7316 <K_d> = -5.4827
T00 ERR ... HOMO-7 -> LUMO+3 : 66.8%
T00 ERR ...
T00 ERR ... T = 76 Omega = +17.360232716292 eV lamdba = +71.43 nm <FT> = +24.3859 <K_d> = -7.0256
T00 ERR ... HOMO-4 -> LUMO+8 : 65.3%
T00 ERR ...
T00 ERR ... T = 77 Omega = +17.398769255095 eV lamdba = +71.27 nm <FT> = +24.0911 <K_d> = -6.6924
T00 ERR ... HOMO-3 -> LUMO+8 : 64.5%
T00 ERR ...
T00 ERR ... T = 78 Omega = +17.619100759616 eV lamdba = +70.38 nm <FT> = +24.6677 <K_d> = -7.0486
T00 ERR ...
T00 ERR ... T = 79 Omega = +17.784924527356 eV lamdba = +69.72 nm <FT> = +24.5688 <K_d> = -6.7839
T00 ERR ...
T00 ERR ... T = 80 Omega = +18.038841468613 eV lamdba = +68.74 nm <FT> = +24.3755 <K_d> = -6.3366
T00 ERR ...
T00 ERR ... T = 81 Omega = +18.110269417838 eV lamdba = +68.47 nm <FT> = +24.3473 <K_d> = -6.2370
T00 ERR ... HOMO-0 -> LUMO+11 : 66.5%
T00 ERR ...
T00 ERR ... T = 82 Omega = +18.191148135732 eV lamdba = +68.17 nm <FT> = +25.1044 <K_d> = -6.9133
T00 ERR ... HOMO-1 -> LUMO+11 : 50.5%
T00 ERR ...
T00 ERR ... T = 83 Omega = +18.198838472261 eV lamdba = +68.14 nm <FT> = +24.4910 <K_d> = -6.2922
T00 ERR ... HOMO-2 -> LUMO+9 : 75.9%
T00 ERR ...
T00 ERR ... T = 84 Omega = +18.201043123708 eV lamdba = +68.13 nm <FT> = +24.4013 <K_d> = -6.2002
T00 ERR ...
T00 ERR ... T = 85 Omega = +18.406707434043 eV lamdba = +67.37 nm <FT> = +25.1709 <K_d> = -6.7642
T00 ERR ...
T00 ERR ... T = 86 Omega = +18.445772781099 eV lamdba = +67.22 nm <FT> = +25.0497 <K_d> = -6.6039
T00 ERR ...
T00 ERR ... T = 87 Omega = +18.562555148603 eV lamdba = +66.80 nm <FT> = +26.6807 <K_d> = -8.1182
T00 ERR ...
T00 ERR ... T = 88 Omega = +18.575007133568 eV lamdba = +66.76 nm <FT> = +24.8250 <K_d> = -6.2500
T00 ERR ...
T00 ERR ... T = 89 Omega = +18.646947170119 eV lamdba = +66.50 nm <FT> = +25.4932 <K_d> = -6.8463
T00 ERR ... HOMO-11 -> LUMO+0 : 94.0%
T00 ERR ...
T00 ERR ... T = 90 Omega = +18.988244029255 eV lamdba = +65.30 nm <FT> = +25.0036 <K_d> = -6.0154
T00 ERR ...
T00 ERR ... T = 91 Omega = +19.006409130893 eV lamdba = +65.24 nm <FT> = +25.1025 <K_d> = -6.0961
T00 ERR ...
T00 ERR ... T = 92 Omega = +19.012109497130 eV lamdba = +65.22 nm <FT> = +25.7439 <K_d> = -6.7318
T00 ERR ...
T00 ERR ... T = 93 Omega = +19.214954330978 eV lamdba = +64.53 nm <FT> = +25.8376 <K_d> = -6.6226
T00 ERR ... HOMO-5 -> LUMO+9 : 71.1%
T00 ERR ...
T00 ERR ... T = 94 Omega = +19.358225650150 eV lamdba = +64.06 nm <FT> = +25.4621 <K_d> = -6.1038
T00 ERR ... HOMO-8 -> LUMO+5 : 60.7%
T00 ERR ...
T00 ERR ... T = 95 Omega = +19.516935149282 eV lamdba = +63.53 nm <FT> = +26.2338 <K_d> = -6.7169
T00 ERR ...
T00 ERR ... T = 96 Omega = +19.559910452613 eV lamdba = +63.39 nm <FT> = +26.2950 <K_d> = -6.7351
T00 ERR ...
T00 ERR ... T = 97 Omega = +19.772263980150 eV lamdba = +62.71 nm <FT> = +25.6089 <K_d> = -5.8366
T00 ERR ...
T00 ERR ... T = 98 Omega = +19.848681272948 eV lamdba = +62.47 nm <FT> = +26.8918 <K_d> = -7.0431
T00 ERR ... HOMO-0 -> LUMO+14 : 57.1%
T00 ERR ...
T00 ERR ... T = 99 Omega = +19.860797635325 eV lamdba = +62.43 nm <FT> = +26.1548 <K_d> = -6.2940
T00 ERR ... HOMO-0 -> LUMO+12 : 95.9%
T00 ERR ...
T00 ERR ... T = 100 Omega = +20.010629463153 eV lamdba = +61.97 nm <FT> = +26.9445 <K_d> = -6.9339
T00 ERR ... HOMO-1 -> LUMO+13 : 87.7%
T00 ERR ...
T00 ERR ... 2024-4-26 5:15:27 Setup Full singlet hamiltonian
T00 ERR ... 2024-4-26 5:15:27 Davidson Solver using 4 threads.
T00 ERR ... 2024-4-26 5:15:27 Tolerance : 0.0001
T00 ERR ... 2024-4-26 5:15:27 DPR Correction
T00 ERR ... 2024-4-26 5:15:27 Matrix size : 1540x1540
T00 ERR ... 2024-4-26 5:15:27 iter Search Space Norm
T00 ERR ... 2024-4-26 5:15:27 0 200 2.30e-01 0.00% converged
T00 ERR ... 2024-4-26 5:15:28 1 310 1.39e-02 0.00% converged
T00 ERR ... 2024-4-26 5:15:29 2 420 8.64e-04 48.00% converged
T00 ERR ... 2024-4-26 5:15:30 3 478 6.21e-05 100.00% converged
T00 ERR ... 2024-4-26 5:15:30 Davidson converged after 3 iterations.
T00 ERR ... 2024-4-26 5:15:30-----------------------------------
T00 ERR ... 2024-4-26 5:15:30- Davidson ran for 3.442852555secs.
T00 ERR ... 2024-4-26 5:15:30-----------------------------------
T00 ERR ... 2024-4-26 5:15:30 Solved BSE for singlets
T00 ERR ... ====== singlet energies (eV) ======
T00 ERR ... S = 1 Omega = +6.263423651002 eV lamdba = +197.97 nm <FT> = +12.4758 <K_x> = +0.6208 <K_d> = -6.8331
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.7024 dy = -0.1605 dz = +0.2943 |d|^2 = +0.6057 f = +0.0929
T00 ERR ... HOMO-1 -> LUMO+0 : 85.3%
T00 ERR ...
T00 ERR ... S = 2 Omega = +6.449245086198 eV lamdba = +192.27 nm <FT> = +12.6394 <K_x> = +1.1567 <K_d> = -7.3469
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0030 dy = -0.7102 dz = -0.3802 |d|^2 = +0.6490 f = +0.1025
T00 ERR ... HOMO-0 -> LUMO+0 : 95.1%
T00 ERR ...
T00 ERR ... S = 3 Omega = +7.590770427165 eV lamdba = +163.36 nm <FT> = +13.7769 <K_x> = +0.3285 <K_d> = -6.5146
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0036 dy = +0.0062 dz = -0.0118 |d|^2 = +0.0002 f = +0.0000
T00 ERR ... HOMO-0 -> LUMO+1 : 96.8%
T00 ERR ...
T00 ERR ... S = 4 Omega = +7.681559754153 eV lamdba = +161.43 nm <FT> = +14.0648 <K_x> = +0.3745 <K_d> = -6.7578
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0000 dy = -0.0013 dz = -0.0007 |d|^2 = +0.0000 f = +0.0000
T00 ERR ... HOMO-1 -> LUMO+1 : 98.5%
T00 ERR ...
T00 ERR ... S = 5 Omega = +8.275900856601 eV lamdba = +149.83 nm <FT> = +14.6129 <K_x> = +0.5051 <K_d> = -6.8420
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1058 dy = +0.1054 dz = -0.1973 |d|^2 = +0.0612 f = +0.0124
T00 ERR ... HOMO-2 -> LUMO+0 : 95.8%
T00 ERR ...
T00 ERR ... S = 6 Omega = +8.358955903602 eV lamdba = +148.34 nm <FT> = +14.5446 <K_x> = +1.0457 <K_d> = -7.2313
T00 ERR ... TrDipole length gauge[e*bohr] dx = +1.0896 dy = -0.2483 dz = +0.4566 |d|^2 = +1.4574 f = +0.2985
T00 ERR ... HOMO-0 -> LUMO+2 : 79.0%
T00 ERR ...
T00 ERR ... S = 7 Omega = +8.565727381820 eV lamdba = +144.76 nm <FT> = +14.5648 <K_x> = +0.8880 <K_d> = -6.8871
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0017 dy = -0.6182 dz = -0.3308 |d|^2 = +0.4916 f = +0.1032
T00 ERR ... HOMO-1 -> LUMO+2 : 93.1%
T00 ERR ...
T00 ERR ... S = 8 Omega = +8.847610149338 eV lamdba = +140.15 nm <FT> = +14.6677 <K_x> = +0.2891 <K_d> = -6.1092
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0001 dy = -0.0002 dz = +0.0000 |d|^2 = +0.0000 f = +0.0000
T00 ERR ... HOMO-0 -> LUMO+3 : 88.7%
T00 ERR ...
T00 ERR ... S = 9 Omega = +9.080373076563 eV lamdba = +136.56 nm <FT> = +15.3334 <K_x> = +0.1936 <K_d> = -6.4467
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0004 dy = +0.0001 dz = +0.0002 |d|^2 = +0.0000 f = +0.0000
T00 ERR ... HOMO-0 -> LUMO+4 : 86.4%
T00 ERR ...
T00 ERR ... S = 10 Omega = +9.305117626673 eV lamdba = +133.26 nm <FT> = +14.8998 <K_x> = +0.1243 <K_d> = -5.7190
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0445 dy = -0.0442 dz = +0.0824 |d|^2 = +0.0107 f = +0.0024
T00 ERR ... HOMO-1 -> LUMO+3 : 95.1%
T00 ERR ...
T00 ERR ... S = 11 Omega = +9.598787335889 eV lamdba = +129.18 nm <FT> = +16.1572 <K_x> = +0.2711 <K_d> = -6.8295
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0379 dy = -0.0409 dz = +0.0767 |d|^2 = +0.0090 f = +0.0021
T00 ERR ... HOMO-3 -> LUMO+0 : 91.0%
T00 ERR ...
T00 ERR ... S = 12 Omega = +9.705710728654 eV lamdba = +127.76 nm <FT> = +16.2787 <K_x> = +0.3844 <K_d> = -6.9574
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0001 dy = +0.0077 dz = -0.0153 |d|^2 = +0.0003 f = +0.0001
T00 ERR ... HOMO-4 -> LUMO+0 : 84.9%
T00 ERR ...
T00 ERR ... S = 13 Omega = +9.706714569636 eV lamdba = +127.75 nm <FT> = +15.7705 <K_x> = +0.5410 <K_d> = -6.6048
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0904 dy = -0.0891 dz = +0.1670 |d|^2 = +0.0440 f = +0.0105
T00 ERR ... HOMO-1 -> LUMO+4 : 88.8%
T00 ERR ...
T00 ERR ... S = 14 Omega = +10.142853691691 eV lamdba = +122.25 nm <FT> = +16.4341 <K_x> = +1.1594 <K_d> = -7.4507
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4254 dy = +0.0968 dz = -0.1777 |d|^2 = +0.2219 f = +0.0551
T00 ERR ... HOMO-5 -> LUMO+0 : 88.3%
T00 ERR ...
T00 ERR ... S = 15 Omega = +10.345171461641 eV lamdba = +119.86 nm <FT> = +16.9298 <K_x> = +0.3284 <K_d> = -6.9130
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0015 dy = -0.0006 dz = -0.0010 |d|^2 = +0.0000 f = +0.0000
T00 ERR ... HOMO-6 -> LUMO+0 : 75.9%
T00 ERR ...
T00 ERR ... S = 16 Omega = +10.380202448275 eV lamdba = +119.46 nm <FT> = +16.0851 <K_x> = +0.3185 <K_d> = -6.0234
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0079 dy = -0.0072 dz = +0.0134 |d|^2 = +0.0003 f = +0.0001
T00 ERR ... HOMO-0 -> LUMO+5 : 91.4%
T00 ERR ...
T00 ERR ... S = 17 Omega = +10.532185529372 eV lamdba = +117.73 nm <FT> = +16.6662 <K_x> = +0.1361 <K_d> = -6.2701
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0024 dy = -0.0018 dz = -0.0023 |d|^2 = +0.0000 f = +0.0000
T00 ERR ... HOMO-2 -> LUMO+2 : 69.2%
T00 ERR ...
T00 ERR ... S = 18 Omega = +10.961111829457 eV lamdba = +113.13 nm <FT> = +16.3750 <K_x> = +0.0439 <K_d> = -5.4577
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0002 dy = -0.0024 dz = -0.0013 |d|^2 = +0.0000 f = +0.0000
T00 ERR ... HOMO-1 -> LUMO+5 : 96.8%
T00 ERR ...
T00 ERR ... S = 19 Omega = +11.006265568913 eV lamdba = +112.66 nm <FT> = +17.2087 <K_x> = +1.1841 <K_d> = -7.3866
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0036 dy = +0.8918 dz = +0.4769 |d|^2 = +1.0228 f = +0.2758
T00 ERR ... HOMO-2 -> LUMO+1 : 86.7%
T00 ERR ...
T00 ERR ... S = 20 Omega = +11.155437435171 eV lamdba = +111.16 nm <FT> = +16.8796 <K_x> = +0.1941 <K_d> = -5.9183
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0178 dy = +0.0150 dz = -0.0335 |d|^2 = +0.0017 f = +0.0005
T00 ERR ... HOMO-0 -> LUMO+6 : 87.6%
T00 ERR ...
T00 ERR ... S = 21 Omega = +11.354888643565 eV lamdba = +109.20 nm <FT> = +18.0610 <K_x> = +0.4008 <K_d> = -7.1069
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0002 dy = -0.0015 dz = -0.0008 |d|^2 = +0.0000 f = +0.0000
T00 ERR ... HOMO-3 -> LUMO+2 : 76.9%
T00 ERR ...
T00 ERR ... S = 22 Omega = +11.437094056818 eV lamdba = +108.42 nm <FT> = +17.2404 <K_x> = +0.3927 <K_d> = -6.1960
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0001 dy = +0.0006 dz = +0.0005 |d|^2 = +0.0000 f = +0.0000
T00 ERR ... HOMO-0 -> LUMO+7 : 75.6%
T00 ERR ...
T00 ERR ... S = 23 Omega = +11.638173234495 eV lamdba = +106.55 nm <FT> = +17.8946 <K_x> = +0.3355 <K_d> = -6.5919
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0045 dy = +0.0005 dz = -0.0022 |d|^2 = +0.0000 f = +0.0000
T00 ERR ... HOMO-5 -> LUMO+1 : 91.4%
T00 ERR ...
T00 ERR ... S = 24 Omega = +11.732444595895 eV lamdba = +105.69 nm <FT> = +17.2225 <K_x> = +0.2548 <K_d> = -5.7449
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0081 dy = +0.0068 dz = -0.0127 |d|^2 = +0.0003 f = +0.0001
T00 ERR ... HOMO-1 -> LUMO+6 : 73.0%
T00 ERR ...
T00 ERR ... S = 25 Omega = +11.734880568885 eV lamdba = +105.67 nm <FT> = +18.1891 <K_x> = +0.4068 <K_d> = -6.8610
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0919 dy = -0.0852 dz = +0.1709 |d|^2 = +0.0449 f = +0.0129
T00 ERR ... HOMO-4 -> LUMO+2 : 74.3%
T00 ERR ...
T00 ERR ... S = 26 Omega = +11.995510740547 eV lamdba = +103.37 nm <FT> = +17.5211 <K_x> = +0.2257 <K_d> = -5.7513
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0826 dy = +0.0710 dz = -0.1572 |d|^2 = +0.0366 f = +0.0107
T00 ERR ... HOMO-1 -> LUMO+7 : 86.6%
T00 ERR ...
T00 ERR ... S = 27 Omega = +12.032056653075 eV lamdba = +103.06 nm <FT> = +18.3251 <K_x> = +0.8029 <K_d> = -7.0959
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0071 dy = +0.1867 dz = +0.0851 |d|^2 = +0.0421 f = +0.0124
T00 ERR ... HOMO-5 -> LUMO+2 : 88.2%
T00 ERR ...
T00 ERR ... S = 28 Omega = +12.050707029810 eV lamdba = +102.90 nm <FT> = +17.9128 <K_x> = +0.3947 <K_d> = -6.2568
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0545 dy = +0.0129 dz = -0.0233 |d|^2 = +0.0037 f = +0.0011
T00 ERR ... HOMO-2 -> LUMO+3 : 58.2%
T00 ERR ...
T00 ERR ... S = 29 Omega = +12.371078112666 eV lamdba = +100.23 nm <FT> = +18.1242 <K_x> = +0.3464 <K_d> = -6.0996
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.3708 dy = +0.0844 dz = -0.1555 |d|^2 = +0.1688 f = +0.0511
T00 ERR ...
T00 ERR ... S = 30 Omega = +12.410152042692 eV lamdba = +99.92 nm <FT> = +18.4759 <K_x> = +0.3072 <K_d> = -6.3729
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0012 dy = +0.1348 dz = +0.0727 |d|^2 = +0.0235 f = +0.0071
T00 ERR ... HOMO-3 -> LUMO+1 : 90.3%
T00 ERR ...
T00 ERR ... S = 31 Omega = +12.529724263558 eV lamdba = +98.96 nm <FT> = +19.0212 <K_x> = +0.2823 <K_d> = -6.7738
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0321 dy = +0.0293 dz = -0.0569 |d|^2 = +0.0051 f = +0.0016
T00 ERR ... HOMO-6 -> LUMO+2 : 83.2%
T00 ERR ...
T00 ERR ... S = 32 Omega = +13.031157884288 eV lamdba = +95.16 nm <FT> = +19.0116 <K_x> = +0.5672 <K_d> = -6.5476
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8987 dy = +0.2055 dz = -0.3772 |d|^2 = +0.9922 f = +0.3168
T00 ERR ...
T00 ERR ... S = 33 Omega = +13.196624088842 eV lamdba = +93.96 nm <FT> = +19.0341 <K_x> = +0.2796 <K_d> = -6.1171
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0510 dy = +0.0297 dz = -0.0701 |d|^2 = +0.0084 f = +0.0027
T00 ERR ... HOMO-5 -> LUMO+3 : 66.6%
T00 ERR ...
T00 ERR ... S = 34 Omega = +13.218258725211 eV lamdba = +93.81 nm <FT> = +19.1141 <K_x> = +0.9014 <K_d> = -6.7973
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8633 dy = +0.1979 dz = -0.3641 |d|^2 = +0.9170 f = +0.2970
T00 ERR ... HOMO-6 -> LUMO+1 : 51.5%
T00 ERR ...
T00 ERR ... S = 35 Omega = +13.457047828836 eV lamdba = +92.15 nm <FT> = +19.4582 <K_x> = +0.2947 <K_d> = -6.2959
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0501 dy = -0.0275 dz = +0.0557 |d|^2 = +0.0064 f = +0.0021
T00 ERR ... HOMO-5 -> LUMO+4 : 52.2%
T00 ERR ...
T00 ERR ... S = 36 Omega = +13.490151810182 eV lamdba = +91.92 nm <FT> = +19.6582 <K_x> = +0.3693 <K_d> = -6.5374
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0000 dy = -0.0001 dz = -0.0003 |d|^2 = +0.0000 f = +0.0000
T00 ERR ... HOMO-0 -> LUMO+8 : 98.1%
T00 ERR ...
T00 ERR ... S = 37 Omega = +13.528015334160 eV lamdba = +91.66 nm <FT> = +19.2255 <K_x> = +0.4881 <K_d> = -6.1857
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0010 dy = -0.1556 dz = -0.0833 |d|^2 = +0.0312 f = +0.0103
T00 ERR ... HOMO-2 -> LUMO+5 : 50.2%
T00 ERR ...
T00 ERR ... S = 38 Omega = +13.587222121225 eV lamdba = +91.26 nm <FT> = +19.2775 <K_x> = +0.7051 <K_d> = -6.3954
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9283 dy = -0.2115 dz = +0.3895 |d|^2 = +1.0582 f = +0.3522
T00 ERR ... HOMO-3 -> LUMO+3 : 90.9%
T00 ERR ...
T00 ERR ... S = 39 Omega = +13.696396050091 eV lamdba = +90.53 nm <FT> = +19.8132 <K_x> = +0.4023 <K_d> = -6.5191
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1061 dy = -0.0964 dz = +0.1916 |d|^2 = +0.0573 f = +0.0192
T00 ERR ... HOMO-7 -> LUMO+0 : 76.8%
T00 ERR ...
T00 ERR ... S = 40 Omega = +13.814789502946 eV lamdba = +89.76 nm <FT> = +19.2527 <K_x> = +0.3399 <K_d> = -5.7778
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0019 dy = +0.1569 dz = +0.0832 |d|^2 = +0.0316 f = +0.0107
T00 ERR ...
T00 ERR ... S = 41 Omega = +13.838303499685 eV lamdba = +89.61 nm <FT> = +19.8423 <K_x> = +0.2382 <K_d> = -6.2422
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0081 dy = +0.0045 dz = +0.0224 |d|^2 = +0.0006 f = +0.0002
T00 ERR ... HOMO-1 -> LUMO+8 : 84.1%
T00 ERR ...
T00 ERR ... S = 42 Omega = +14.107197557260 eV lamdba = +87.90 nm <FT> = +20.0059 <K_x> = +0.5217 <K_d> = -6.4204
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.9796 dy = +0.2243 dz = -0.4116 |d|^2 = +1.1793 f = +0.4076
T00 ERR ... HOMO-3 -> LUMO+4 : 88.7%
T00 ERR ...
T00 ERR ... S = 43 Omega = +14.229723389708 eV lamdba = +87.14 nm <FT> = +20.1729 <K_x> = +0.7097 <K_d> = -6.6528
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0036 dy = +0.9747 dz = +0.5200 |d|^2 = +1.2205 f = +0.4255
T00 ERR ... HOMO-4 -> LUMO+4 : 81.0%
T00 ERR ...
T00 ERR ... S = 44 Omega = +14.400741691282 eV lamdba = +86.11 nm <FT> = +20.3325 <K_x> = +0.9191 <K_d> = -6.8508
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0058 dy = +1.3423 dz = +0.7193 |d|^2 = +2.3193 f = +0.8183
T00 ERR ... HOMO-6 -> LUMO+3 : 68.0%
T00 ERR ...
T00 ERR ... S = 45 Omega = +14.597323063059 eV lamdba = +84.95 nm <FT> = +19.8760 <K_x> = +0.2609 <K_d> = -5.5396
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0022 dy = +0.3782 dz = +0.2029 |d|^2 = +0.1842 f = +0.0659
T00 ERR ... HOMO-2 -> LUMO+6 : 76.0%
T00 ERR ...
T00 ERR ... S = 46 Omega = +14.644745879643 eV lamdba = +84.67 nm <FT> = +20.8299 <K_x> = +0.3044 <K_d> = -6.4895
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0010 dy = +0.0008 dz = -0.0000 |d|^2 = +0.0000 f = +0.0000
T00 ERR ... HOMO-9 -> LUMO+0 : 91.6%
T00 ERR ...
T00 ERR ... S = 47 Omega = +14.764532294447 eV lamdba = +83.99 nm <FT> = +20.7550 <K_x> = +0.5193 <K_d> = -6.5098
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0063 dy = -0.5688 dz = -0.3068 |d|^2 = +0.4177 f = +0.1511
T00 ERR ... HOMO-6 -> LUMO+4 : 64.7%
T00 ERR ...
T00 ERR ... S = 48 Omega = +14.775361319290 eV lamdba = +83.92 nm <FT> = +20.1449 <K_x> = +0.3160 <K_d> = -5.6856
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5553 dy = +0.1314 dz = -0.2306 |d|^2 = +0.3788 f = +0.1371
T00 ERR ... HOMO-2 -> LUMO+7 : 88.7%
T00 ERR ...
T00 ERR ... S = 49 Omega = +14.806593903102 eV lamdba = +83.75 nm <FT> = +20.3404 <K_x> = +0.1638 <K_d> = -5.6977
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0198 dy = -0.0152 dz = +0.0035 |d|^2 = +0.0006 f = +0.0002
T00 ERR ... HOMO-5 -> LUMO+5 : 90.4%
T00 ERR ...
T00 ERR ... S = 50 Omega = +14.931630723562 eV lamdba = +83.05 nm <FT> = +21.0548 <K_x> = +0.4280 <K_d> = -6.5512
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1656 dy = +0.1646 dz = -0.3069 |d|^2 = +0.1487 f = +0.0544
T00 ERR ... HOMO-8 -> LUMO+0 : 65.6%
T00 ERR ...
T00 ERR ... S = 51 Omega = +15.192869086358 eV lamdba = +81.62 nm <FT> = +20.7684 <K_x> = +0.4073 <K_d> = -5.9828
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0014 dy = +0.3054 dz = +0.1640 |d|^2 = +0.1202 f = +0.0447
T00 ERR ... HOMO-3 -> LUMO+5 : 83.6%
T00 ERR ...
T00 ERR ... S = 52 Omega = +15.241705283514 eV lamdba = +81.36 nm <FT> = +20.8551 <K_x> = +0.4309 <K_d> = -6.0443
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4825 dy = +0.1098 dz = -0.2025 |d|^2 = +0.2859 f = +0.1067
T00 ERR ... HOMO-4 -> LUMO+5 : 94.7%
T00 ERR ...
T00 ERR ... S = 53 Omega = +15.353381070590 eV lamdba = +80.76 nm <FT> = +21.3474 <K_x> = +0.4780 <K_d> = -6.4720
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1454 dy = -0.1438 dz = +0.2680 |d|^2 = +0.1137 f = +0.0428
T00 ERR ... HOMO-0 -> LUMO+9 : 71.0%
T00 ERR ...
T00 ERR ... S = 54 Omega = +15.389211815203 eV lamdba = +80.58 nm <FT> = +21.6996 <K_x> = +0.2628 <K_d> = -6.5732
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0001 dy = +0.0174 dz = +0.0089 |d|^2 = +0.0004 f = +0.0001
T00 ERR ... HOMO-7 -> LUMO+2 : 80.1%
T00 ERR ...
T00 ERR ... S = 55 Omega = +15.489270308201 eV lamdba = +80.06 nm <FT> = +21.4245 <K_x> = +0.8508 <K_d> = -6.7859
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0049 dy = +1.2911 dz = +0.6897 |d|^2 = +2.1426 f = +0.8131
T00 ERR ... HOMO-3 -> LUMO+6 : 81.0%
T00 ERR ...
T00 ERR ... S = 56 Omega = +15.635680589537 eV lamdba = +79.31 nm <FT> = +21.3143 <K_x> = +0.1649 <K_d> = -5.8436
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0108 dy = -0.0152 dz = -0.0143 |d|^2 = +0.0006 f = +0.0002
T00 ERR ... HOMO-5 -> LUMO+6 : 53.1%
T00 ERR ...
T00 ERR ... S = 57 Omega = +15.767401978126 eV lamdba = +78.64 nm <FT> = +21.5448 <K_x> = +0.4577 <K_d> = -6.2352
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0245 dy = -0.0005 dz = -0.0136 |d|^2 = +0.0008 f = +0.0003
T00 ERR ... HOMO-1 -> LUMO+9 : 61.0%
T00 ERR ...
T00 ERR ... S = 58 Omega = +15.834088721770 eV lamdba = +78.31 nm <FT> = +21.5459 <K_x> = +0.6456 <K_d> = -6.3574
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5748 dy = -0.1298 dz = +0.2398 |d|^2 = +0.4047 f = +0.1570
T00 ERR ... HOMO-4 -> LUMO+6 : 70.9%
T00 ERR ...
T00 ERR ... S = 59 Omega = +15.979461296500 eV lamdba = +77.60 nm <FT> = +21.3088 <K_x> = +0.2473 <K_d> = -5.5766
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1045 dy = +0.0888 dz = -0.2123 |d|^2 = +0.0639 f = +0.0250
T00 ERR ... HOMO-5 -> LUMO+7 : 90.1%
T00 ERR ...
T00 ERR ... S = 60 Omega = +16.182863123889 eV lamdba = +76.62 nm <FT> = +22.0596 <K_x> = +0.7986 <K_d> = -6.6753
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1710 dy = +0.0370 dz = -0.0697 |d|^2 = +0.0355 f = +0.0141
T00 ERR ... HOMO-3 -> LUMO+7 : 54.8%
T00 ERR ...
T00 ERR ... S = 61 Omega = +16.228828115495 eV lamdba = +76.41 nm <FT> = +22.0371 <K_x> = +0.3747 <K_d> = -6.1830
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0010 dy = -0.0826 dz = -0.0465 |d|^2 = +0.0090 f = +0.0036
T00 ERR ... HOMO-7 -> LUMO+1 : 77.7%
T00 ERR ...
T00 ERR ... S = 62 Omega = +16.245587424441 eV lamdba = +76.33 nm <FT> = +21.7580 <K_x> = +0.5016 <K_d> = -6.0140
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1817 dy = +0.0432 dz = -0.0771 |d|^2 = +0.0408 f = +0.0163
T00 ERR ... HOMO-6 -> LUMO+5 : 66.0%
T00 ERR ...
T00 ERR ... S = 63 Omega = +16.278081451858 eV lamdba = +76.18 nm <FT> = +22.0075 <K_x> = +0.5924 <K_d> = -6.3218
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0045 dy = -0.7977 dz = -0.4232 |d|^2 = +0.8154 f = +0.3252
T00 ERR ... HOMO-4 -> LUMO+7 : 58.2%
T00 ERR ...
T00 ERR ... S = 64 Omega = +16.682082184779 eV lamdba = +74.33 nm <FT> = +22.9054 <K_x> = +0.4007 <K_d> = -6.6240
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0006 dy = -0.0002 dz = -0.0007 |d|^2 = +0.0000 f = +0.0000
T00 ERR ... HOMO-8 -> LUMO+2 : 96.4%
T00 ERR ...
T00 ERR ... S = 65 Omega = +16.792823453934 eV lamdba = +73.84 nm <FT> = +22.2099 <K_x> = +0.2556 <K_d> = -5.6726
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.7393 dy = -0.1693 dz = +0.3095 |d|^2 = +0.6710 f = +0.2761
T00 ERR ... HOMO-6 -> LUMO+6 : 80.9%
T00 ERR ...
T00 ERR ... S = 66 Omega = +16.955386049351 eV lamdba = +73.13 nm <FT> = +22.6553 <K_x> = +0.3785 <K_d> = -6.0784
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0016 dy = +0.0297 dz = +0.0164 |d|^2 = +0.0012 f = +0.0005
T00 ERR ... HOMO-6 -> LUMO+7 : 64.4%
T00 ERR ...
T00 ERR ... S = 67 Omega = +16.973898716272 eV lamdba = +73.05 nm <FT> = +22.7832 <K_x> = +0.5101 <K_d> = -6.3193
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6473 dy = -0.1472 dz = +0.2702 |d|^2 = +0.5137 f = +0.2136
T00 ERR ... HOMO-2 -> LUMO+8 : 59.0%
T00 ERR ...
T00 ERR ... S = 68 Omega = +17.207005664713 eV lamdba = +72.06 nm <FT> = +23.0521 <K_x> = +0.4690 <K_d> = -6.3142
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0013 dy = -0.0582 dz = -0.0332 |d|^2 = +0.0045 f = +0.0019
T00 ERR ... HOMO-8 -> LUMO+1 : 76.7%
T00 ERR ...
T00 ERR ... S = 69 Omega = +17.284934242963 eV lamdba = +71.74 nm <FT> = +23.2221 <K_x> = +0.9927 <K_d> = -6.9299
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1774 dy = -0.1777 dz = +0.3373 |d|^2 = +0.1768 f = +0.0749
T00 ERR ... HOMO-9 -> LUMO+2 : 72.3%
T00 ERR ...
T00 ERR ... S = 70 Omega = +17.334356736329 eV lamdba = +71.53 nm <FT> = +23.6184 <K_x> = +0.2016 <K_d> = -6.4856
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0003 dy = -0.0004 dz = +0.0006 |d|^2 = +0.0000 f = +0.0000
T00 ERR ... HOMO-0 -> LUMO+10 : 97.2%
T00 ERR ...
T00 ERR ... S = 71 Omega = +17.450796710150 eV lamdba = +71.06 nm <FT> = +22.8597 <K_x> = +0.2423 <K_d> = -5.6512
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4693 dy = -0.1070 dz = +0.1962 |d|^2 = +0.2702 f = +0.1155
T00 ERR ... HOMO-7 -> LUMO+3 : 76.2%
T00 ERR ...
T00 ERR ... S = 72 Omega = +17.506559564603 eV lamdba = +70.83 nm <FT> = +23.4276 <K_x> = +0.5777 <K_d> = -6.4987
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6554 dy = +0.1498 dz = -0.2747 |d|^2 = +0.5274 f = +0.2262
T00 ERR ...
T00 ERR ... S = 73 Omega = +17.658448328798 eV lamdba = +70.22 nm <FT> = +23.9655 <K_x> = +0.4733 <K_d> = -6.7804
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0208 dy = +0.0073 dz = -0.0351 |d|^2 = +0.0017 f = +0.0007
T00 ERR ... HOMO-5 -> LUMO+8 : 67.2%
T00 ERR ...
T00 ERR ... S = 74 Omega = +17.832222921436 eV lamdba = +69.54 nm <FT> = +23.8664 <K_x> = +1.1237 <K_d> = -7.1579
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4499 dy = -0.4506 dz = +0.8353 |d|^2 = +1.1032 f = +0.4820
T00 ERR ... HOMO-1 -> LUMO+10 : 64.2%
T00 ERR ...
T00 ERR ... S = 75 Omega = +18.021387353090 eV lamdba = +68.81 nm <FT> = +23.8688 <K_x> = +1.1177 <K_d> = -6.9651
T00 ERR ... TrDipole length gauge[e*bohr] dx = +1.0245 dy = -0.2335 dz = +0.4279 |d|^2 = +1.2872 f = +0.5683
T00 ERR ...
T00 ERR ... S = 76 Omega = +18.126425189455 eV lamdba = +68.41 nm <FT> = +24.4263 <K_x> = +0.5427 <K_d> = -6.8426
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0043 dy = +0.6951 dz = +0.3712 |d|^2 = +0.6209 f = +0.2758
T00 ERR ... HOMO-4 -> LUMO+8 : 74.0%
T00 ERR ...
T00 ERR ... S = 77 Omega = +18.280564384458 eV lamdba = +67.83 nm <FT> = +24.1717 <K_x> = +0.5311 <K_d> = -6.4223
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1432 dy = +0.0751 dz = -0.1472 |d|^2 = +0.0478 f = +0.0214
T00 ERR ...
T00 ERR ... S = 78 Omega = +18.283982068776 eV lamdba = +67.82 nm <FT> = +24.4067 <K_x> = +0.2314 <K_d> = -6.3541
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1858 dy = +0.1062 dz = -0.2215 |d|^2 = +0.0949 f = +0.0425
T00 ERR ... HOMO-0 -> LUMO+11 : 73.1%
T00 ERR ...
T00 ERR ... S = 79 Omega = +18.470647917508 eV lamdba = +67.13 nm <FT> = +24.1644 <K_x> = +0.7621 <K_d> = -6.4558
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1408 dy = -0.0312 dz = +0.0596 |d|^2 = +0.0243 f = +0.0110
T00 ERR ... HOMO-8 -> LUMO+3 : 66.3%
T00 ERR ...
T00 ERR ... S = 80 Omega = +18.501034292140 eV lamdba = +67.02 nm <FT> = +24.0064 <K_x> = +0.3439 <K_d> = -5.8493
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0023 dy = +0.0564 dz = +0.0289 |d|^2 = +0.0040 f = +0.0018
T00 ERR ... HOMO-9 -> LUMO+3 : 76.8%
T00 ERR ...
T00 ERR ... S = 81 Omega = +18.554177290451 eV lamdba = +66.83 nm <FT> = +24.8994 <K_x> = +0.2396 <K_d> = -6.5848
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0004 dy = +0.0007 dz = -0.0015 |d|^2 = +0.0000 f = +0.0000
T00 ERR ... HOMO-1 -> LUMO+11 : 95.0%
T00 ERR ...
T00 ERR ... S = 82 Omega = +18.557197978772 eV lamdba = +66.82 nm <FT> = +24.3735 <K_x> = +0.2901 <K_d> = -6.1064
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0010 dy = +0.0364 dz = +0.0211 |d|^2 = +0.0018 f = +0.0008
T00 ERR ... HOMO-2 -> LUMO+9 : 75.4%
T00 ERR ...
T00 ERR ... S = 83 Omega = +18.916704390860 eV lamdba = +65.55 nm <FT> = +24.8663 <K_x> = +0.3752 <K_d> = -6.3247
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0010 dy = +0.4154 dz = +0.2217 |d|^2 = +0.2217 f = +0.1028
T00 ERR ...
T00 ERR ... S = 84 Omega = +18.980757746027 eV lamdba = +65.33 nm <FT> = +24.7639 <K_x> = +0.5804 <K_d> = -6.3635
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5734 dy = -0.1297 dz = +0.2407 |d|^2 = +0.4035 f = +0.1877
T00 ERR ... HOMO-8 -> LUMO+4 : 81.4%
T00 ERR ...
T00 ERR ... S = 85 Omega = +19.036341604844 eV lamdba = +65.14 nm <FT> = +24.5137 <K_x> = +0.2324 <K_d> = -5.7097
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0018 dy = -0.4329 dz = -0.2321 |d|^2 = +0.2413 f = +0.1125
T00 ERR ... HOMO-7 -> LUMO+5 : 68.3%
T00 ERR ...
T00 ERR ... S = 86 Omega = +19.337643363605 eV lamdba = +64.12 nm <FT> = +25.6226 <K_x> = +0.7317 <K_d> = -7.0166
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0459 dy = +0.0446 dz = -0.0845 |d|^2 = +0.0112 f = +0.0053
T00 ERR ... HOMO-11 -> LUMO+0 : 97.3%
T00 ERR ...
T00 ERR ... S = 87 Omega = +19.375432848467 eV lamdba = +64.00 nm <FT> = +24.9603 <K_x> = +0.5194 <K_d> = -6.1043
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0009 dy = -0.2406 dz = -0.1288 |d|^2 = +0.0745 f = +0.0354
T00 ERR ...
T00 ERR ... S = 88 Omega = +19.387411690276 eV lamdba = +63.96 nm <FT> = +25.4776 <K_x> = +1.0199 <K_d> = -7.1101
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0008 dy = +0.0020 dz = +0.0015 |d|^2 = +0.0000 f = +0.0000
T00 ERR ... HOMO-10 -> LUMO+0 : 94.7%
T00 ERR ...
T00 ERR ... S = 89 Omega = +19.429249581684 eV lamdba = +63.82 nm <FT> = +25.0586 <K_x> = +0.5572 <K_d> = -6.1865
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0018 dy = -0.5711 dz = -0.3054 |d|^2 = +0.4194 f = +0.1996
T00 ERR ... HOMO-7 -> LUMO+6 : 72.4%
T00 ERR ...
T00 ERR ... S = 90 Omega = +19.600799803956 eV lamdba = +63.26 nm <FT> = +25.6622 <K_x> = +0.2669 <K_d> = -6.3282
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0111 dy = -0.0007 dz = -0.0061 |d|^2 = +0.0002 f = +0.0001
T00 ERR ... HOMO-5 -> LUMO+9 : 88.5%
T00 ERR ...
T00 ERR ... S = 91 Omega = +19.738325317149 eV lamdba = +62.82 nm <FT> = +25.5643 <K_x> = +0.5672 <K_d> = -6.3932
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4868 dy = -0.1108 dz = +0.2045 |d|^2 = +0.2911 f = +0.1408
T00 ERR ... HOMO-7 -> LUMO+7 : 53.0%
T00 ERR ...
T00 ERR ... S = 92 Omega = +19.948589094460 eV lamdba = +62.16 nm <FT> = +25.8196 <K_x> = +0.3256 <K_d> = -6.1965
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0016 dy = +0.0203 dz = +0.0099 |d|^2 = +0.0005 f = +0.0002
T00 ERR ... HOMO-0 -> LUMO+12 : 56.7%
T00 ERR ...
T00 ERR ... S = 93 Omega = +19.983406443168 eV lamdba = +62.05 nm <FT> = +25.5231 <K_x> = +0.2049 <K_d> = -5.7447
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1086 dy = +0.0238 dz = -0.0461 |d|^2 = +0.0145 f = +0.0071
T00 ERR ... HOMO-9 -> LUMO+5 : 59.3%
T00 ERR ...
T00 ERR ... S = 94 Omega = +20.079008421051 eV lamdba = +61.76 nm <FT> = +25.9249 <K_x> = +0.3583 <K_d> = -6.2042
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0073 dy = +0.3723 dz = +0.2028 |d|^2 = +0.1798 f = +0.0885
T00 ERR ...
T00 ERR ... S = 95 Omega = +20.083646573411 eV lamdba = +61.74 nm <FT> = +26.4328 <K_x> = +0.4891 <K_d> = -6.8382
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.3755 dy = -0.0915 dz = +0.1542 |d|^2 = +0.1732 f = +0.0852
T00 ERR ... HOMO-2 -> LUMO+10 : 70.4%
T00 ERR ...
T00 ERR ... S = 96 Omega = +20.202989692084 eV lamdba = +61.38 nm <FT> = +26.1553 <K_x> = +0.5266 <K_d> = -6.4789
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0391 dy = -0.0095 dz = +0.0164 |d|^2 = +0.0019 f = +0.0009
T00 ERR ...
T00 ERR ... S = 97 Omega = +20.419705422126 eV lamdba = +60.73 nm <FT> = +26.7498 <K_x> = +0.3174 <K_d> = -6.6475
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1117 dy = -0.1102 dz = +0.2056 |d|^2 = +0.0669 f = +0.0335
T00 ERR ... HOMO-1 -> LUMO+13 : 95.8%
T00 ERR ...
T00 ERR ... S = 98 Omega = +20.509800195899 eV lamdba = +60.46 nm <FT> = +26.0093 <K_x> = +0.6194 <K_d> = -6.1189
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0025 dy = +0.6932 dz = +0.3714 |d|^2 = +0.6185 f = +0.3108
T00 ERR ...
T00 ERR ... S = 99 Omega = +20.515415611503 eV lamdba = +60.44 nm <FT> = +26.4548 <K_x> = +0.1619 <K_d> = -6.1013
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0009 dy = +0.0209 dz = +0.0117 |d|^2 = +0.0006 f = +0.0003
T00 ERR ... HOMO-0 -> LUMO+13 : 82.0%
T00 ERR ...
T00 ERR ... S = 100 Omega = +20.593706385431 eV lamdba = +60.21 nm <FT> = +26.6946 <K_x> = +0.6498 <K_d> = -6.7507
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1239 dy = -0.0289 dz = +0.0513 |d|^2 = +0.0188 f = +0.0095
T00 ERR ... HOMO-1 -> LUMO+12 : 69.3%
T00 ERR ...
T00 ERR ... 2024-4-26 5:15:31 BSE calculation took 6.815694165 seconds.
T00 ERR ... 2024-4-26 5:15:31 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 ... 2024-4-26 5:15:31 Evaluating staticregion 1
T00 ERR ... 2024-4-26 5:15:31 Writing checkpoint to checkpoint_iter_1.hdf5
T00 ERR ... Next State is: s1
T00 ERR ... Reporting job results
T00 ERR ... Requesting next job
T00 ERR ... Next job: ID = 1=> [50%]
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: staticregion size: 328 charge[e]= -7.26640969617e-14
T00 ERR ... 2024-4-26 5:15:31 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb
T00 ERR ... 2024-4-26 5:15:31 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
T00 ERR ... 2024-4-26 5:15:31 --Inter Region SCF Iteration 1 of 1
T00 ERR ... 2024-4-26 5:15:31 Evaluating qmregion 0
T00 ERR ... 2024-4-26 5:15:31 Evaluating interaction between qmregion 0 and staticregion 1
T00 ERR ... Running DFT calculation
T00 ERR ... 2024-4-26 5:15:31 Using 4 threads
T00 ERR ... 2024-4-26 5:15:31 Using native Eigen implementation, no BLAS overload
T00 ERR ... Molecule Coordinates [A]
T00 ERR ... C +7.2498 +5.9987 +6.9816
T00 ERR ... C +8.3941 +5.2905 +7.2231
T00 ERR ... S +9.4238 +6.1259 +8.2255
T00 ERR ... C +8.4019 +7.4292 +8.3679
T00 ERR ... C +7.2542 +7.2442 +7.6483
T00 ERR ... H +6.4443 +5.6423 +6.3555
T00 ERR ... H +8.6517 +4.3152 +6.8421
T00 ERR ... H +8.6666 +8.2851 +8.9679
T00 ERR ... H +6.4528 +7.9674 +7.5999
T00 ERR ... 2024-4-26 5:15:31 Loaded DFT Basis Set 3-21G with 57 functions
T00 ERR ... 2024-4-26 5:15:31 Loaded AUX Basis Set aux-def2-svp with 310 functions
T00 ERR ... 2024-4-26 5:15:31 Total number of electrons: 44
T00 ERR ... 2024-4-26 5:15:31 Smallest value of AOOverlap matrix is 0.00446806469875
T00 ERR ... 2024-4-26 5:15:31 Removed 0 basisfunction from inverse overlap matrix
T00 ERR ... 2024-4-26 5:15:31 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 ... 2024-4-26 5:15:31 Setup invariant parts of Electron Repulsion integrals
T00 ERR ... 2024-4-26 5:15:31 Constructed independent particle hamiltonian
T00 ERR ... 2024-4-26 5:15:31 Nuclear Repulsion Energy is 206.268375
T00 ERR ... 2024-4-26 5:15:31 2952 External sites
T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0]
T00 ERR ... C +18.3248 +17.5402 +34.3429 -0.1516 +0.0000 +0.0000 +0.0000
T00 ERR ... C +18.6044 +20.1066 +34.4454 -0.2050 +0.0000 +0.0000 +0.0000
T00 ERR ... S +19.9384 +21.2191 +31.8282 +0.0544 +0.0000 +0.0000 +0.0000
T00 ERR ... C +20.1814 +18.3822 +30.5016 -0.2103 +0.0000 +0.0000 +0.0000
T00 ERR ... C +19.2431 +16.5358 +32.0461 -0.1503 +0.0000 +0.0000 +0.0000
T00 ERR ... H +17.5001 +16.4283 +35.8441 +0.1456 +0.0000 +0.0000 +0.0000
T00 ERR ... H +18.0681 +21.3472 +35.9703 +0.1845 +0.0000 +0.0000 +0.0000
T00 ERR ... H +20.9951 +18.1473 +28.6482 +0.1868 +0.0000 +0.0000 +0.0000
T00 ERR ... H +19.2147 +14.5535 +31.5568 +0.1459 +0.0000 +0.0000 +0.0000
T00 ERR ... C +22.0335 +20.1542 +41.4765 -0.1516 +0.0000 +0.0000 +0.0000
T00 ERR ... C +24.5937 +19.9804 +41.1755 -0.2050 +0.0000 +0.0000 +0.0000
T00 ERR ... S +25.4180 +17.2059 +39.9548 +0.0544 +0.0000 +0.0000 +0.0000
T00 ERR ... C +22.4578 +16.1682 +39.7901 -0.2103 +0.0000 +0.0000 +0.0000
T00 ERR ... C +20.7895 +17.9342 +40.6696 -0.1503 +0.0000 +0.0000 +0.0000
T00 ERR ... H +21.0903 +21.7964 +42.2403 +0.1456 +0.0000 +0.0000 +0.0000
T00 ERR ... H +25.9897 +21.3919 +41.6348 +0.1845 +0.0000 +0.0000 +0.0000
T00 ERR ... H +22.0255 +14.3148 +39.0618 +0.1868 +0.0000 +0.0000 +0.0000
T00 ERR ... H +18.7681 +17.6521 +40.7346 +0.1459 +0.0000 +0.0000 +0.0000
T00 ERR ... C +19.6078 +24.7292 +52.6320 -0.1516 +0.0000 +0.0000 +0.0000
T00 ERR ... C +17.8102 +23.8265 +51.0106 -0.2050 +0.0000 +0.0000 +0.0000
T00 ERR ... S +17.9392 +25.2838 +48.2309 +0.0544 +0.0000 +0.0000 +0.0000
T00 ERR ... C +20.3405 +27.1237 +49.0766 -0.2103 +0.0000 +0.0000 +0.0000
T00 ERR ... C +21.0815 +26.6494 +51.5058 -0.1503 +0.0000 +0.0000 +0.0000
T00 ERR ... H +19.8589 +24.0473 +54.5404 +0.1456 +0.0000 +0.0000 +0.0000
T00 ERR ... H +16.4375 +22.3660 +51.3779 +0.1845 +0.0000 +0.0000 +0.0000
T00 ERR ... H +21.1346 +28.4863 +47.7863 +0.1868 +0.0000 +0.0000 +0.0000
T00 ERR ... H +22.6095 +27.6321 +52.4382 +0.1459 +0.0000 +0.0000 +0.0000
T00 ERR ... C +13.7490 +21.8636 +57.0755 -0.1516 +0.0000 +0.0000 +0.0000
T00 ERR ... C +11.4881 +22.6596 +56.1111 -0.2050 +0.0000 +0.0000 +0.0000
T00 ERR ... S +10.5463 +20.8289 +53.7387 +0.0544 +0.0000 +0.0000 +0.0000
T00 ERR ... C +13.0627 +18.9570 +53.9144 -0.2103 +0.0000 +0.0000 +0.0000
T00 ERR ... C +14.6661 +19.7073 +55.7963 -0.1503 +0.0000 +0.0000 +0.0000
T00 ERR ... H +14.7065 +22.7824 +58.6276 +0.1456 +0.0000 +0.0000 +0.0000
T00 ERR ... H +10.3742 +24.2506 +56.7277 +0.1845 +0.0000 +0.0000 +0.0000
T00 ERR ... H +13.2959 +17.3766 +52.6495 +0.1868 +0.0000 +0.0000 +0.0000
T00 ERR ... H +16.4186 +18.7575 +56.2394 +0.1459 +0.0000 +0.0000 +0.0000
T00 ERR ... C +9.8084 +9.6993 -7.8205 -0.1516 +0.0000 +0.0000 +0.0000
T00 ERR ... C +12.3580 +10.1170 -7.8452 -0.2050 +0.0000 +0.0000 +0.0000
T00 ERR ... S +13.1603 +12.1731 -10.0803 +0.0544 +0.0000 +0.0000 +0.0000
T00 ERR ... C +10.2040 +12.5665 -11.0662 -0.2103 +0.0000 +0.0000 +0.0000
T00 ERR ... C +8.5538 +11.1258 -9.6962 -0.1503 +0.0000 +0.0000 +0.0000
T00 ERR ... H +8.8798 +8.4293 -6.5187 +0.1456 +0.0000 +0.0000 +0.0000
T00 ERR ... H +13.7584 +9.2792 -6.6249 +0.1845 +0.0000 +0.0000 +0.0000
T00 ERR ... H +9.7606 +13.8276 -12.6041 +0.1868 +0.0000 +0.0000 +0.0000
T00 ERR ... H +6.5380 +11.0918 -10.0204 +0.1459 +0.0000 +0.0000 +0.0000
T00 ERR ... C +18.5877 +16.1643 -12.6076 -0.1516 +0.0000 +0.0000 +0.0000
T00 ERR ... C +18.4913 +17.8258 -10.6313 -0.2050 +0.0000 +0.0000 +0.0000
T00 ERR ... S +20.4334 +20.2534 -11.0799 +0.0544 +0.0000 +0.0000 +0.0000
T00 ERR ... C +21.4437 +19.1954 -13.8596 -0.2103 +0.0000 +0.0000 +0.0000
T00 ERR ... C +20.3070 +16.9618 -14.4877 -0.1503 +0.0000 +0.0000 +0.0000
T00 ERR ... ... (2902 sites not displayed)
T00 ERR ... 2024-4-26 5:15:32 Filled DFT external multipole potential matrix
T00 ERR ... 2024-4-26 5:15:32 Nuclei-external site interaction energy 0.0020705494
T00 ERR ... 2024-4-26 5:15:32 Using hybrid functional with alpha=0.25
T00 ERR ... 2024-4-26 5:15:32 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2024-4-26 5:15:32 Setup Initial Guess using: atom
T00 ERR ... 2024-4-26 5:15:32 Calculating atom density for C
T00 ERR ... 2024-4-26 5:15:33 Calculating atom density for S
T00 ERR ... 2024-4-26 5:15:34 Calculating atom density for H
T00 ERR ... 2024-4-26 5:15:34 STARTING SCF cycle
T00 ERR ... --------------------------------------------------------------------------
T00 ERR ...
T00 ERR ... 2024-4-26 5:15:34 Iteration 1 of 100
T00 ERR ... 2024-4-26 5:15:35 Total Energy -550.085568308
T00 ERR ... 2024-4-26 5:15:35 DIIs error 0.199813686901
T00 ERR ... 2024-4-26 5:15:35 Delta Etot 0
T00 ERR ...
T00 ERR ... 2024-4-26 5:15:35 Iteration 2 of 100
T00 ERR ... 2024-4-26 5:15:35 Total Energy -550.149966224
T00 ERR ... 2024-4-26 5:15:35 DIIs error 0.1259487816
T00 ERR ... 2024-4-26 5:15:35 Delta Etot -0.0643979164367
T00 ERR ...
T00 ERR ... 2024-4-26 5:15:35 Iteration 3 of 100
T00 ERR ... 2024-4-26 5:15:35 Total Energy -550.183102233
T00 ERR ... 2024-4-26 5:15:35 DIIs error 0.0830856173014
T00 ERR ... 2024-4-26 5:15:35 Delta Etot -0.0331360088486
T00 ERR ...
T00 ERR ... 2024-4-26 5:15:35 Iteration 4 of 100
T00 ERR ... 2024-4-26 5:15:35 Total Energy -550.248482102
T00 ERR ... 2024-4-26 5:15:35 DIIs error 0.0178593731331
T00 ERR ... 2024-4-26 5:15:35 Delta Etot -0.0653798694806
T00 ERR ...
T00 ERR ... 2024-4-26 5:15:35 Iteration 5 of 100
T00 ERR ... 2024-4-26 5:15:35 Total Energy -550.249359132
T00 ERR ... 2024-4-26 5:15:35 DIIs error 0.0151290032434
T00 ERR ... 2024-4-26 5:15:35 Delta Etot -0.000877030216998
T00 ERR ...
T00 ERR ... 2024-4-26 5:15:35 Iteration 6 of 100
T00 ERR ... 2024-4-26 5:15:36 Total Energy -550.251505345
T00 ERR ... 2024-4-26 5:15:36 DIIs error 0.00316902860102
T00 ERR ... 2024-4-26 5:15:36 Delta Etot -0.00214621286477
T00 ERR ...
T00 ERR ... 2024-4-26 5:15:36 Iteration 7 of 100
T00 ERR ... 2024-4-26 5:15:36 Total Energy -550.251335563
T00 ERR ... 2024-4-26 5:15:36 DIIs error 0.0043959852444
T00 ERR ... 2024-4-26 5:15:36 Delta Etot 0.000169782597709
T00 ERR ...
T00 ERR ... 2024-4-26 5:15:36 Iteration 8 of 100
T00 ERR ... 2024-4-26 5:15:36 Total Energy -550.251637988
T00 ERR ... 2024-4-26 5:15:36 DIIs error 0.000892710695009
T00 ERR ... 2024-4-26 5:15:36 Delta Etot -0.000302425524637
T00 ERR ...
T00 ERR ... 2024-4-26 5:15:36 Iteration 9 of 100
T00 ERR ... 2024-4-26 5:15:36 Total Energy -550.251646292
T00 ERR ... 2024-4-26 5:15:36 DIIs error 1.59060069567e-05
T00 ERR ... 2024-4-26 5:15:36 Delta Etot -8.30335011415e-06
T00 ERR ...
T00 ERR ... 2024-4-26 5:15:36 Iteration 10 of 100
T00 ERR ... 2024-4-26 5:15:36 Total Energy -550.251646294
T00 ERR ... 2024-4-26 5:15:36 DIIs error 9.32906562577e-06
T00 ERR ... 2024-4-26 5:15:36 Delta Etot -2.04636307899e-09
T00 ERR ...
T00 ERR ... 2024-4-26 5:15:36 Iteration 11 of 100
T00 ERR ... 2024-4-26 5:15:36 Total Energy -550.251646294
T00 ERR ... 2024-4-26 5:15:36 DIIs error 3.19171037934e-06
T00 ERR ... 2024-4-26 5:15:36 Delta Etot -7.3100636655e-10
T00 ERR ...
T00 ERR ... 2024-4-26 5:15:36 Iteration 12 of 100
T00 ERR ... 2024-4-26 5:15:37 Total Energy -550.251646295
T00 ERR ... 2024-4-26 5:15:37 DIIs error 3.41304244972e-07
T00 ERR ... 2024-4-26 5:15:37 Delta Etot -1.22327037388e-10
T00 ERR ...
T00 ERR ... 2024-4-26 5:15:37 Iteration 13 of 100
T00 ERR ... 2024-4-26 5:15:37 Total Energy -550.251646295
T00 ERR ... 2024-4-26 5:15:37 DIIs error 2.12495315452e-07
T00 ERR ... 2024-4-26 5:15:37 Delta Etot -4.09272615798e-12
T00 ERR ...
T00 ERR ... 2024-4-26 5:15:37 Iteration 14 of 100
T00 ERR ... 2024-4-26 5:15:37 Total Energy -550.251646295
T00 ERR ... 2024-4-26 5:15:37 DIIs error 2.27911869676e-08
T00 ERR ... 2024-4-26 5:15:37 Delta Etot -5.68434188608e-13
T00 ERR ... 2024-4-26 5:15:37 Total Energy has converged to -5.68434189e-13[Ha] after 14 iterations. DIIS error is converged up to 2.2791187e-08
T00 ERR ... 2024-4-26 5:15:37 Final Single Point Energy -550.251646295 Ha
T00 ERR ... 2024-4-26 5:15:37 Final Local Exc contribution -36.714180508 Ha
T00 ERR ... 2024-4-26 5:15:37 Final Non Local Ex contribution -11.5452624665 Ha
T00 ERR ... Orbital energies:
T00 ERR ... index occupation energy(Hartree)
T00 ERR ... 0 2 -88.9723078261
T00 ERR ... 1 2 -10.2032400628
T00 ERR ... 2 2 -10.2023544656
T00 ERR ... 3 2 -10.1803336366
T00 ERR ... 4 2 -10.1790632426
T00 ERR ... 5 2 -7.9919568882
T00 ERR ... 6 2 -5.9016303907
T00 ERR ... 7 2 -5.8967177728
T00 ERR ... 8 2 -5.8919200079
T00 ERR ... 9 2 -0.9472522819
T00 ERR ... 10 2 -0.7714496451
T00 ERR ... 11 2 -0.7557864284
T00 ERR ... 12 2 -0.5806225847
T00 ERR ... 13 2 -0.5794326008
T00 ERR ... 14 2 -0.5384359634
T00 ERR ... 15 2 -0.4327963488
T00 ERR ... 16 2 -0.4115911646
T00 ERR ... 17 2 -0.4076589861
T00 ERR ... 18 2 -0.4072282727
T00 ERR ... 19 2 -0.3558393387
T00 ERR ... 20 2 -0.2670710521
T00 ERR ... 21 2 -0.2509345353
T00 ERR ... 22 0 +0.0056571952
T00 ERR ... 23 0 +0.0867531963
T00 ERR ... 24 0 +0.0870268023
T00 ERR ... 25 0 +0.1378037104
T00 ERR ... 26 0 +0.1496892597
T00 ERR ... 27 0 +0.1945517554
T00 ERR ... 28 0 +0.2227581095
T00 ERR ... 29 0 +0.2321638214
T00 ERR ... 30 0 +0.3044052467
T00 ERR ... 31 0 +0.3734546410
T00 ERR ... 32 0 +0.4525747299
T00 ERR ... 33 0 +0.4815504594
T00 ERR ... 34 0 +0.5291839964
T00 ERR ... 35 0 +0.5513239728
T00 ERR ... 36 0 +0.5680135667
T00 ERR ... 37 0 +0.7010333633
T00 ERR ... 38 0 +0.7462432489
T00 ERR ... 39 0 +0.7524932563
T00 ERR ... 40 0 +0.7610971655
T00 ERR ... 41 0 +0.7848198248
T00 ERR ... 42 0 +0.8213619662
T00 ERR ... 43 0 +0.8391557910
T00 ERR ... 44 0 +0.8586635920
T00 ERR ... 45 0 +1.0090351356
T00 ERR ... 46 0 +1.0276061538
T00 ERR ... 47 0 +1.0469153573
T00 ERR ... 48 0 +1.0811167466
T00 ERR ... 49 0 +1.0847244859
T00 ERR ... 50 0 +1.2748601098
T00 ERR ... 51 0 +1.3650909365
T00 ERR ... 52 0 +1.4129245132
T00 ERR ... 53 0 +1.4372408780
T00 ERR ... 54 0 +1.6255836440
T00 ERR ... 55 0 +1.8651641973
T00 ERR ... 56 0 +1.9759184857
T00 ERR ... 2024-4-26 5:15:37 Electric Dipole is[e*bohr]:
dx=-0.244286847414
dy=0.0461309778124
dz=-0.127185037773
T00 ERR ... Writing result to temp.orb
T00 ERR ... 2024-4-26 5:15:37 DFT calculation took 6.290668776 seconds.
T00 ERR ... 2024-4-26 5:15:37 RPA level range [0:56]
T00 ERR ... 2024-4-26 5:15:37 GW level range [0:56]
T00 ERR ... 2024-4-26 5:15:37 BSE level range occ[0:21] virt[22:56]
T00 ERR ... BSE type: full
T00 ERR ... 2024-4-26 5:15:37 BSE Hamiltonian has size 1540x1540
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 ... Store:
T00 ERR ... GW
T00 ERR ... Sigma integration: ppm
T00 ERR ... eta: 0.001
T00 ERR ... QP solver: grid
T00 ERR ... QP grid steps: 1001
T00 ERR ... QP grid spacing: 0.001
T00 ERR ... 2024-4-26 5:15:37 Using 4 threads
T00 ERR ... 2024-4-26 5:15:37 Using native Eigen implementation, no BLAS overload
T00 ERR ... 2024-4-26 5:15:37 Molecule Coordinates [A]
T00 ERR ... 0 C 7.2498 5.9987 6.9816
T00 ERR ... 1 C 8.3941 5.2905 7.2231
T00 ERR ... 2 S 9.4238 6.1259 8.2255
T00 ERR ... 3 C 8.4019 7.4292 8.3679
T00 ERR ... 4 C 7.2542 7.2442 7.6483
T00 ERR ... 5 H 6.4443 5.6423 6.3555
T00 ERR ... 6 H 8.6517 4.3152 6.8421
T00 ERR ... 7 H 8.6666 8.2851 8.9679
T00 ERR ... 8 H 6.4528 7.9674 7.5999
T00 ERR ... 2024-4-26 5:15:37 DFT data was created by xtp
T00 ERR ... 2024-4-26 5:15:37 Loaded DFT Basis Set 3-21G
T00 ERR ... 2024-4-26 5:15:37 Filled DFT Basis of size 57
T00 ERR ... 2024-4-26 5:15:37 Loaded Auxbasis Set aux-def2-svp
T00 ERR ... 2024-4-26 5:15:37 Filled Auxbasis of size 310
T00 ERR ... 2024-4-26 5:15:37 Calculating Mmn_beta (3-center-repulsion x orbitals)
T00 ERR ... 2024-4-26 5:15:37 Calculated Mmn_beta (3-center-repulsion x orbitals)
T00 ERR ... 2024-4-26 5:15:37 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
T00 ERR ... 2024-4-26 5:15:37 Set hybrid exchange factor: 0.25
T00 ERR ... 2024-4-26 5:15:37 Calculated exchange-correlation expectation values
T00 ERR ... 2024-4-26 5:15:37 Calculated Hartree exchange contribution
T00 ERR ... 2024-4-26 5:15:37 Scissor shifting DFT energies by: 0 Hrt
T00 ERR ... 2024-4-26 5:15:38 Not converged PQP states are:0
T00 ERR ... 2024-4-26 5:15:38 Increase the grid search interval
T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ======
T00 ERR ... DeltaHLGap = +0.166652 Hartree
T00 ERR ... Level = 0 DFT = -88.9723 VXC = -4.8359 S-X = -7.2740 S-C = -11.0373 GWA = -102.4478
T00 ERR ... Level = 1 DFT = -10.2032 VXC = -1.7037 S-X = -2.6702 S-C = +0.6561 GWA = -10.5137
T00 ERR ... Level = 2 DFT = -10.2024 VXC = -1.7037 S-X = -2.6703 S-C = +0.6558 GWA = -10.5131
T00 ERR ... Level = 3 DFT = -10.1803 VXC = -1.7034 S-X = -2.6695 S-C = +0.6379 GWA = -10.5086
T00 ERR ... Level = 4 DFT = -10.1791 VXC = -1.7038 S-X = -2.6706 S-C = +0.6378 GWA = -10.5081
T00 ERR ... Level = 5 DFT = -7.9920 VXC = -1.5790 S-X = -2.5124 S-C = +0.5136 GWA = -8.4118
T00 ERR ... Level = 6 DFT = -5.9016 VXC = -1.5781 S-X = -2.1975 S-C = +0.4097 GWA = -6.1114
T00 ERR ... Level = 7 DFT = -5.8967 VXC = -1.5795 S-X = -2.2026 S-C = +0.4115 GWA = -6.1084
T00 ERR ... Level = 8 DFT = -5.8919 VXC = -1.5816 S-X = -2.2056 S-C = +0.4157 GWA = -6.1002
T00 ERR ... Level = 9 DFT = -0.9473 VXC = -0.4799 S-X = -0.7210 S-C = +0.2330 GWA = -0.9553
T00 ERR ... Level = 10 DFT = -0.7714 VXC = -0.4803 S-X = -0.6937 S-C = +0.1704 GWA = -0.8145
T00 ERR ... Level = 11 DFT = -0.7558 VXC = -0.4745 S-X = -0.6891 S-C = +0.1622 GWA = -0.8082
T00 ERR ... Level = 12 DFT = -0.5806 VXC = -0.4482 S-X = -0.6076 S-C = +0.0985 GWA = -0.6415
T00 ERR ... Level = 13 DFT = -0.5794 VXC = -0.4493 S-X = -0.6150 S-C = +0.1052 GWA = -0.6400
T00 ERR ... Level = 14 DFT = -0.5384 VXC = -0.4240 S-X = -0.5776 S-C = +0.0927 GWA = -0.5993
T00 ERR ... Level = 15 DFT = -0.4328 VXC = -0.4384 S-X = -0.5649 S-C = +0.0647 GWA = -0.4946
T00 ERR ... Level = 16 DFT = -0.4116 VXC = -0.3868 S-X = -0.5023 S-C = +0.0723 GWA = -0.4548
T00 ERR ... Level = 17 DFT = -0.4077 VXC = -0.4430 S-X = -0.5578 S-C = +0.0566 GWA = -0.4659
T00 ERR ... Level = 18 DFT = -0.4072 VXC = -0.4460 S-X = -0.5653 S-C = +0.0613 GWA = -0.4652
T00 ERR ... Level = 19 DFT = -0.3558 VXC = -0.4414 S-X = -0.5429 S-C = +0.0525 GWA = -0.4049
T00 ERR ... Level = 20 DFT = -0.2671 VXC = -0.3973 S-X = -0.4664 S-C = +0.0271 GWA = -0.3090
T00 ERR ... HOMO = 21 DFT = -0.2509 VXC = -0.3914 S-X = -0.4595 S-C = +0.0212 GWA = -0.2978
T00 ERR ... LUMO = 22 DFT = +0.0057 VXC = -0.3946 S-X = -0.2490 S-C = -0.0259 GWA = +0.1254
T00 ERR ... Level = 23 DFT = +0.0868 VXC = -0.3640 S-X = -0.1996 S-C = -0.0456 GWA = +0.2056
T00 ERR ... Level = 24 DFT = +0.0870 VXC = -0.3765 S-X = -0.2055 S-C = -0.0542 GWA = +0.2038
T00 ERR ... Level = 25 DFT = +0.1378 VXC = -0.2729 S-X = -0.1243 S-C = -0.0457 GWA = +0.2407
T00 ERR ... Level = 26 DFT = +0.1497 VXC = -0.3467 S-X = -0.1814 S-C = -0.0482 GWA = +0.2669
T00 ERR ... Level = 27 DFT = +0.1946 VXC = -0.2680 S-X = -0.1133 S-C = -0.0525 GWA = +0.2968
T00 ERR ... Level = 28 DFT = +0.2228 VXC = -0.2808 S-X = -0.1246 S-C = -0.0568 GWA = +0.3222
T00 ERR ... Level = 29 DFT = +0.2322 VXC = -0.2666 S-X = -0.1124 S-C = -0.0517 GWA = +0.3346
T00 ERR ... Level = 30 DFT = +0.3044 VXC = -0.3264 S-X = -0.1543 S-C = -0.0498 GWA = +0.4267
T00 ERR ... Level = 31 DFT = +0.3735 VXC = -0.3214 S-X = -0.1427 S-C = -0.0608 GWA = +0.4913
T00 ERR ... Level = 32 DFT = +0.4526 VXC = -0.3243 S-X = -0.1428 S-C = -0.0673 GWA = +0.5667
T00 ERR ... Level = 33 DFT = +0.4816 VXC = -0.3849 S-X = -0.1684 S-C = -0.0916 GWA = +0.6065
T00 ERR ... Level = 34 DFT = +0.5292 VXC = -0.3415 S-X = -0.1426 S-C = -0.0720 GWA = +0.6561
T00 ERR ... Level = 35 DFT = +0.5513 VXC = -0.3926 S-X = -0.1774 S-C = -0.0897 GWA = +0.6769
T00 ERR ... Level = 36 DFT = +0.5680 VXC = -0.4080 S-X = -0.1807 S-C = -0.1130 GWA = +0.6823
T00 ERR ... Level = 37 DFT = +0.7010 VXC = -0.3643 S-X = -0.1342 S-C = -0.1266 GWA = +0.8045
T00 ERR ... Level = 38 DFT = +0.7462 VXC = -0.3435 S-X = -0.1266 S-C = -0.0989 GWA = +0.8643
T00 ERR ... Level = 39 DFT = +0.7525 VXC = -0.3741 S-X = -0.1230 S-C = -0.2006 GWA = +0.8030
T00 ERR ... Level = 40 DFT = +0.7611 VXC = -0.4105 S-X = -0.1578 S-C = -0.1470 GWA = +0.8668
T00 ERR ... Level = 41 DFT = +0.7848 VXC = -0.3753 S-X = -0.1217 S-C = -0.2578 GWA = +0.7807
T00 ERR ... Level = 42 DFT = +0.8214 VXC = -0.4308 S-X = -0.1626 S-C = -0.1320 GWA = +0.9576
T00 ERR ... Level = 43 DFT = +0.8392 VXC = -0.3740 S-X = -0.1155 S-C = -0.1590 GWA = +0.9387
T00 ERR ... Level = 44 DFT = +0.8587 VXC = -0.3709 S-X = -0.1131 S-C = -0.2285 GWA = +0.8879
T00 ERR ... Level = 45 DFT = +1.0090 VXC = -0.3985 S-X = -0.1291 S-C = -0.1827 GWA = +1.0956
T00 ERR ... Level = 46 DFT = +1.0276 VXC = -0.4396 S-X = -0.1525 S-C = -0.2918 GWA = +1.0229
T00 ERR ... Level = 47 DFT = +1.0469 VXC = -0.4113 S-X = -0.1357 S-C = -0.1339 GWA = +1.1886
T00 ERR ... Level = 48 DFT = +1.0811 VXC = -0.4075 S-X = -0.1327 S-C = -0.1572 GWA = +1.1987
T00 ERR ... Level = 49 DFT = +1.0847 VXC = -0.4056 S-X = -0.1321 S-C = -0.2067 GWA = +1.1516
T00 ERR ... Level = 50 DFT = +1.2749 VXC = -0.3326 S-X = -0.0875 S-C = -0.1072 GWA = +1.4128
T00 ERR ... Level = 51 DFT = +1.3651 VXC = -0.3460 S-X = -0.0947 S-C = -0.1598 GWA = +1.4566
T00 ERR ... Level = 52 DFT = +1.4129 VXC = -0.3314 S-X = -0.0809 S-C = -0.1788 GWA = +1.4847
T00 ERR ... Level = 53 DFT = +1.4372 VXC = -0.3733 S-X = -0.1226 S-C = -0.2209 GWA = +1.4670
T00 ERR ... Level = 54 DFT = +1.6256 VXC = -0.3929 S-X = -0.1275 S-C = -0.0612 GWA = +1.8298
T00 ERR ... Level = 55 DFT = +1.8652 VXC = -0.3878 S-X = -0.1149 S-C = +0.0083 GWA = +2.1464
T00 ERR ... Level = 56 DFT = +1.9759 VXC = -0.3805 S-X = -0.1061 S-C = -0.0419 GWA = +2.2084
T00 ERR ... 2024-4-26 5:15:38 Calculated offdiagonal part of Sigma
T00 ERR ... 2024-4-26 5:15:38 Full quasiparticle Hamiltonian
T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ======
T00 ERR ... Level = 0 PQP = -102.447805 DQP = -102.447831
T00 ERR ... Level = 1 PQP = -10.513718 DQP = -10.514032
T00 ERR ... Level = 2 PQP = -10.513130 DQP = -10.513425
T00 ERR ... Level = 3 PQP = -10.508559 DQP = -10.509001
T00 ERR ... Level = 4 PQP = -10.508055 DQP = -10.508143
T00 ERR ... Level = 5 PQP = -8.411813 DQP = -8.412154
T00 ERR ... Level = 6 PQP = -6.111423 DQP = -6.111440
T00 ERR ... Level = 7 PQP = -6.108367 DQP = -6.108368
T00 ERR ... Level = 8 PQP = -6.100213 DQP = -6.100216
T00 ERR ... Level = 9 PQP = -0.955318 DQP = -0.960029
T00 ERR ... Level = 10 PQP = -0.814459 DQP = -0.814756
T00 ERR ... Level = 11 PQP = -0.808180 DQP = -0.811943
T00 ERR ... Level = 12 PQP = -0.641545 DQP = -0.645517
T00 ERR ... Level = 13 PQP = -0.639954 DQP = -0.641516
T00 ERR ... Level = 14 PQP = -0.599327 DQP = -0.600366
T00 ERR ... Level = 15 PQP = -0.494597 DQP = -0.496135
T00 ERR ... Level = 16 PQP = -0.454808 DQP = -0.471742
T00 ERR ... Level = 17 PQP = -0.465870 DQP = -0.465441
T00 ERR ... Level = 18 PQP = -0.465174 DQP = -0.459773
T00 ERR ... Level = 19 PQP = -0.404881 DQP = -0.408298
T00 ERR ... Level = 20 PQP = -0.309028 DQP = -0.319599
T00 ERR ... HOMO = 21 PQP = -0.297819 DQP = -0.314219
T00 ERR ... LUMO = 22 PQP = +0.125425 DQP = +0.121672
T00 ERR ... Level = 23 PQP = +0.205556 DQP = +0.190906
T00 ERR ... Level = 24 PQP = +0.203848 DQP = +0.203966
T00 ERR ... Level = 25 PQP = +0.240731 DQP = +0.223554
T00 ERR ... Level = 26 PQP = +0.266855 DQP = +0.262613
T00 ERR ... Level = 27 PQP = +0.296765 DQP = +0.287357
T00 ERR ... Level = 28 PQP = +0.322174 DQP = +0.316587
T00 ERR ... Level = 29 PQP = +0.334649 DQP = +0.333835
T00 ERR ... Level = 30 PQP = +0.426714 DQP = +0.415666
T00 ERR ... Level = 31 PQP = +0.491314 DQP = +0.483664
T00 ERR ... Level = 32 PQP = +0.566722 DQP = +0.563106
T00 ERR ... Level = 33 PQP = +0.606466 DQP = +0.601465
T00 ERR ... Level = 34 PQP = +0.656124 DQP = +0.656342
T00 ERR ... Level = 35 PQP = +0.676870 DQP = +0.671104
T00 ERR ... Level = 36 PQP = +0.682301 DQP = +0.680566
T00 ERR ... Level = 37 PQP = +0.804466 DQP = +0.790510
T00 ERR ... Level = 38 PQP = +0.864343 DQP = +0.794931
T00 ERR ... Level = 39 PQP = +0.803013 DQP = +0.797541
T00 ERR ... Level = 40 PQP = +0.866800 DQP = +0.860207
T00 ERR ... Level = 41 PQP = +0.780693 DQP = +0.863069
T00 ERR ... Level = 42 PQP = +0.957562 DQP = +0.910609
T00 ERR ... Level = 43 PQP = +0.938705 DQP = +0.955085
T00 ERR ... Level = 44 PQP = +0.887912 DQP = +0.961864
T00 ERR ... Level = 45 PQP = +1.095612 DQP = +1.019240
T00 ERR ... Level = 46 PQP = +1.022932 DQP = +1.098975
T00 ERR ... Level = 47 PQP = +1.188560 DQP = +1.161490
T00 ERR ... Level = 48 PQP = +1.198743 DQP = +1.188278
T00 ERR ... Level = 49 PQP = +1.151600 DQP = +1.223123
T00 ERR ... Level = 50 PQP = +1.412839 DQP = +1.415626
T00 ERR ... Level = 51 PQP = +1.456556 DQP = +1.473005
T00 ERR ... Level = 52 PQP = +1.484663 DQP = +1.480471
T00 ERR ... Level = 53 PQP = +1.467033 DQP = +1.496723
T00 ERR ... Level = 54 PQP = +1.829840 DQP = +1.835975
T00 ERR ... Level = 55 PQP = +2.146378 DQP = +2.156691
T00 ERR ... Level = 56 PQP = +2.208405 DQP = +2.233251
T00 ERR ... 2024-4-26 5:15:38 Diagonalized QP Hamiltonian
T00 ERR ... 2024-4-26 5:15:38 GW calculation took 1.337180095 seconds.
T00 ERR ... 2024-4-26 5:15:38 Setup Full triplet hamiltonian
T00 ERR ... 2024-4-26 5:15:38 Davidson Solver using 4 threads.
T00 ERR ... 2024-4-26 5:15:38 Tolerance : 0.0001
T00 ERR ... 2024-4-26 5:15:38 DPR Correction
T00 ERR ... 2024-4-26 5:15:38 Matrix size : 1540x1540
T00 ERR ... 2024-4-26 5:15:38 iter Search Space Norm
T00 ERR ... 2024-4-26 5:15:39 0 200 7.96e-02 0.00% converged
T00 ERR ... 2024-4-26 5:15:39 1 310 1.04e-02 0.00% converged
T00 ERR ... 2024-4-26 5:15:40 2 420 6.95e-04 46.00% converged
T00 ERR ... 2024-4-26 5:15:42 3 482 5.87e-05 100.00% converged
T00 ERR ... 2024-4-26 5:15:42 Davidson converged after 3 iterations.
T00 ERR ... 2024-4-26 5:15:42-----------------------------------
T00 ERR ... 2024-4-26 5:15:42- Davidson ran for 3.26626374secs.
T00 ERR ... 2024-4-26 5:15:42-----------------------------------
T00 ERR ... 2024-4-26 5:15:42 Solved BSE for triplets
T00 ERR ... ====== triplet energies (eV) ======
T00 ERR ... T = 1 Omega = +3.818144274952 eV lamdba = +324.77 nm <FT> = +12.4646 <K_d> = -8.6464
T00 ERR ... HOMO-0 -> LUMO+0 : 95.0%
T00 ERR ...
T00 ERR ... T = 2 Omega = +4.700383803468 eV lamdba = +263.81 nm <FT> = +12.1069 <K_d> = -7.4065
T00 ERR ... HOMO-1 -> LUMO+0 : 95.0%
T00 ERR ...
T00 ERR ... T = 3 Omega = +6.160338379655 eV lamdba = +201.29 nm <FT> = +14.1197 <K_d> = -7.9594
T00 ERR ... HOMO-0 -> LUMO+2 : 62.0%
T00 ERR ...
T00 ERR ... T = 4 Omega = +6.724265668359 eV lamdba = +184.41 nm <FT> = +14.2503 <K_d> = -7.5260
T00 ERR ... HOMO-1 -> LUMO+2 : 69.3%
T00 ERR ...
T00 ERR ... T = 5 Omega = +7.131417844209 eV lamdba = +173.88 nm <FT> = +13.8517 <K_d> = -6.7203
T00 ERR ... HOMO-0 -> LUMO+1 : 69.4%
T00 ERR ...
T00 ERR ... T = 6 Omega = +7.260458423363 eV lamdba = +170.79 nm <FT> = +14.1685 <K_d> = -6.9080
T00 ERR ... HOMO-1 -> LUMO+1 : 71.5%
T00 ERR ...
T00 ERR ... T = 7 Omega = +7.631543394233 eV lamdba = +162.48 nm <FT> = +14.5166 <K_d> = -6.8850
T00 ERR ... HOMO-2 -> LUMO+0 : 96.5%
T00 ERR ...
T00 ERR ... T = 8 Omega = +8.432092313286 eV lamdba = +147.06 nm <FT> = +15.0741 <K_d> = -6.6421
T00 ERR ... HOMO-0 -> LUMO+3 : 63.3%
T00 ERR ...
T00 ERR ... T = 9 Omega = +8.739020767009 eV lamdba = +141.89 nm <FT> = +15.7259 <K_d> = -6.9869
T00 ERR ... HOMO-5 -> LUMO+0 : 89.5%
T00 ERR ...
T00 ERR ... T = 10 Omega = +8.868063186399 eV lamdba = +139.83 nm <FT> = +16.9033 <K_d> = -8.0353
T00 ERR ... HOMO-2 -> LUMO+1 : 65.9%
T00 ERR ...
T00 ERR ... T = 11 Omega = +8.895186988330 eV lamdba = +139.40 nm <FT> = +15.7561 <K_d> = -6.8609
T00 ERR ... HOMO-1 -> LUMO+4 : 71.5%
T00 ERR ...
T00 ERR ... T = 12 Omega = +8.968190542032 eV lamdba = +138.27 nm <FT> = +15.4781 <K_d> = -6.5099
T00 ERR ...
T00 ERR ... T = 13 Omega = +9.217862738057 eV lamdba = +134.52 nm <FT> = +16.1598 <K_d> = -6.9420
T00 ERR ... HOMO-3 -> LUMO+0 : 74.7%
T00 ERR ...
T00 ERR ... T = 14 Omega = +9.269886499160 eV lamdba = +133.77 nm <FT> = +16.1303 <K_d> = -6.8604
T00 ERR ... HOMO-4 -> LUMO+0 : 59.9%
T00 ERR ...
T00 ERR ... T = 15 Omega = +9.371990771595 eV lamdba = +132.31 nm <FT> = +15.3248 <K_d> = -5.9528
T00 ERR ... HOMO-1 -> LUMO+3 : 69.4%
T00 ERR ...
T00 ERR ... T = 16 Omega = +9.884802814828 eV lamdba = +125.45 nm <FT> = +17.0629 <K_d> = -7.1781
T00 ERR ... HOMO-6 -> LUMO+0 : 88.0%
T00 ERR ...
T00 ERR ... T = 17 Omega = +10.108273903770 eV lamdba = +122.67 nm <FT> = +16.3849 <K_d> = -6.2767
T00 ERR ... HOMO-0 -> LUMO+5 : 84.5%
T00 ERR ...
T00 ERR ... T = 18 Omega = +10.365480657144 eV lamdba = +119.63 nm <FT> = +16.6468 <K_d> = -6.2813
T00 ERR ... HOMO-2 -> LUMO+2 : 55.6%
T00 ERR ...
T00 ERR ... T = 19 Omega = +10.842904490656 eV lamdba = +114.36 nm <FT> = +18.8301 <K_d> = -7.9872
T00 ERR ... HOMO-2 -> LUMO+4 : 50.7%
T00 ERR ...
T00 ERR ... T = 20 Omega = +10.876356598948 eV lamdba = +114.01 nm <FT> = +17.9552 <K_d> = -7.0788
T00 ERR ...
T00 ERR ... T = 21 Omega = +10.898920646067 eV lamdba = +113.77 nm <FT> = +17.6234 <K_d> = -6.7245
T00 ERR ...
T00 ERR ... T = 22 Omega = +11.003482183133 eV lamdba = +112.69 nm <FT> = +17.1337 <K_d> = -6.1302
T00 ERR ...
T00 ERR ... T = 23 Omega = +11.042506156233 eV lamdba = +112.29 nm <FT> = +17.8604 <K_d> = -6.8179
T00 ERR ... HOMO-5 -> LUMO+2 : 69.6%
T00 ERR ...
T00 ERR ... T = 24 Omega = +11.089905396534 eV lamdba = +111.81 nm <FT> = +17.2457 <K_d> = -6.1558
T00 ERR ...
T00 ERR ... T = 25 Omega = +11.126230816245 eV lamdba = +111.45 nm <FT> = +18.3692 <K_d> = -7.2430
T00 ERR ...
T00 ERR ... T = 26 Omega = +11.331272108258 eV lamdba = +109.43 nm <FT> = +17.6818 <K_d> = -6.3505
T00 ERR ... HOMO-5 -> LUMO+1 : 50.4%
T00 ERR ...
T00 ERR ... T = 27 Omega = +11.508735747248 eV lamdba = +107.74 nm <FT> = +18.6907 <K_d> = -7.1819
T00 ERR ...
T00 ERR ... T = 28 Omega = +11.618312094532 eV lamdba = +106.73 nm <FT> = +17.3404 <K_d> = -5.7221
T00 ERR ...
T00 ERR ... T = 29 Omega = +11.704347183182 eV lamdba = +105.94 nm <FT> = +19.4985 <K_d> = -7.7941
T00 ERR ...
T00 ERR ... T = 30 Omega = +11.711718958806 eV lamdba = +105.88 nm <FT> = +19.4826 <K_d> = -7.7709
T00 ERR ...
T00 ERR ... T = 31 Omega = +11.948416609507 eV lamdba = +103.78 nm <FT> = +17.5146 <K_d> = -5.5662
T00 ERR ... HOMO-1 -> LUMO+7 : 82.5%
T00 ERR ...
T00 ERR ... T = 32 Omega = +11.970774401532 eV lamdba = +103.59 nm <FT> = +20.4957 <K_d> = -8.5249
T00 ERR ...
T00 ERR ... T = 33 Omega = +12.157545907922 eV lamdba = +101.99 nm <FT> = +20.0727 <K_d> = -7.9151
T00 ERR ...
T00 ERR ... T = 34 Omega = +12.211215681372 eV lamdba = +101.55 nm <FT> = +19.0990 <K_d> = -6.8878
T00 ERR ... HOMO-6 -> LUMO+2 : 51.7%
T00 ERR ...
T00 ERR ... T = 35 Omega = +12.260441434390 eV lamdba = +101.14 nm <FT> = +20.2778 <K_d> = -8.0173
T00 ERR ...
T00 ERR ... T = 36 Omega = +12.531466277601 eV lamdba = +98.95 nm <FT> = +19.3627 <K_d> = -6.8312
T00 ERR ... HOMO-6 -> LUMO+1 : 52.8%
T00 ERR ...
T00 ERR ... T = 37 Omega = +12.710559787059 eV lamdba = +97.56 nm <FT> = +19.5523 <K_d> = -6.8418
T00 ERR ... HOMO-5 -> LUMO+4 : 64.2%
T00 ERR ...
T00 ERR ... T = 38 Omega = +12.850544800578 eV lamdba = +96.49 nm <FT> = +20.3996 <K_d> = -7.5491
T00 ERR ...
T00 ERR ... T = 39 Omega = +13.150170832344 eV lamdba = +94.30 nm <FT> = +19.7722 <K_d> = -6.6221
T00 ERR ... HOMO-0 -> LUMO+8 : 92.1%
T00 ERR ...
T00 ERR ... T = 40 Omega = +13.189696254018 eV lamdba = +94.01 nm <FT> = +20.6157 <K_d> = -7.4260
T00 ERR ...
T00 ERR ... T = 41 Omega = +13.242730669188 eV lamdba = +93.64 nm <FT> = +19.6448 <K_d> = -6.4020
T00 ERR ...
T00 ERR ... T = 42 Omega = +13.364411234682 eV lamdba = +92.78 nm <FT> = +19.6325 <K_d> = -6.2681
T00 ERR ... HOMO-7 -> LUMO+0 : 69.5%
T00 ERR ...
T00 ERR ... T = 43 Omega = +13.573118670495 eV lamdba = +91.36 nm <FT> = +19.5459 <K_d> = -5.9728
T00 ERR ... HOMO-2 -> LUMO+5 : 77.2%
T00 ERR ...
T00 ERR ... T = 44 Omega = +13.748499637786 eV lamdba = +90.19 nm <FT> = +19.6110 <K_d> = -5.8625
T00 ERR ...
T00 ERR ... T = 45 Omega = +13.762662140950 eV lamdba = +90.10 nm <FT> = +20.6509 <K_d> = -6.8883
T00 ERR ...
T00 ERR ... T = 46 Omega = +14.000547357804 eV lamdba = +88.57 nm <FT> = +20.7157 <K_d> = -6.7152
T00 ERR ... HOMO-8 -> LUMO+0 : 82.2%
T00 ERR ...
T00 ERR ... T = 47 Omega = +14.073023204441 eV lamdba = +88.11 nm <FT> = +20.5653 <K_d> = -6.4922
T00 ERR ... HOMO-6 -> LUMO+4 : 57.5%
T00 ERR ...
T00 ERR ... T = 48 Omega = +14.089537874401 eV lamdba = +88.01 nm <FT> = +20.9462 <K_d> = -6.8566
T00 ERR ... HOMO-9 -> LUMO+0 : 84.6%
T00 ERR ...
T00 ERR ... T = 49 Omega = +14.331561768616 eV lamdba = +86.52 nm <FT> = +20.8957 <K_d> = -6.5641
T00 ERR ...
T00 ERR ... T = 50 Omega = +14.446504635648 eV lamdba = +85.83 nm <FT> = +20.2223 <K_d> = -5.7758
T00 ERR ...
T00 ERR ... T = 51 Omega = +14.787761888354 eV lamdba = +83.85 nm <FT> = +20.5852 <K_d> = -5.7974
T00 ERR ... HOMO-5 -> LUMO+5 : 85.3%
T00 ERR ...
T00 ERR ... T = 52 Omega = +14.799274070729 eV lamdba = +83.79 nm <FT> = +20.6763 <K_d> = -5.8770
T00 ERR ...
T00 ERR ... T = 53 Omega = +14.899144998368 eV lamdba = +83.23 nm <FT> = +20.7519 <K_d> = -5.8527
T00 ERR ...
T00 ERR ... T = 54 Omega = +14.911865306675 eV lamdba = +83.16 nm <FT> = +21.5240 <K_d> = -6.6121
T00 ERR ...
T00 ERR ... T = 55 Omega = +15.023612400471 eV lamdba = +82.54 nm <FT> = +21.7553 <K_d> = -6.7317
T00 ERR ... HOMO-7 -> LUMO+2 : 67.4%
T00 ERR ...
T00 ERR ... T = 56 Omega = +15.096982424194 eV lamdba = +82.14 nm <FT> = +21.5109 <K_d> = -6.4140
T00 ERR ... HOMO-0 -> LUMO+9 : 90.8%
T00 ERR ...
T00 ERR ... T = 57 Omega = +15.281667023801 eV lamdba = +81.14 nm <FT> = +21.2658 <K_d> = -5.9842
T00 ERR ...
T00 ERR ... T = 58 Omega = +15.418273188636 eV lamdba = +80.42 nm <FT> = +21.6049 <K_d> = -6.1867
T00 ERR ... HOMO-1 -> LUMO+9 : 72.4%
T00 ERR ...
T00 ERR ... T = 59 Omega = +15.445957717728 eV lamdba = +80.28 nm <FT> = +22.0825 <K_d> = -6.6365
T00 ERR ... HOMO-7 -> LUMO+1 : 54.9%
T00 ERR ...
T00 ERR ... T = 60 Omega = +15.702647139989 eV lamdba = +78.97 nm <FT> = +21.2964 <K_d> = -5.5938
T00 ERR ... HOMO-5 -> LUMO+6 : 76.9%
T00 ERR ...
T00 ERR ... T = 61 Omega = +15.755970297525 eV lamdba = +78.70 nm <FT> = +21.8586 <K_d> = -6.1026
T00 ERR ...
T00 ERR ... T = 62 Omega = +15.794237212929 eV lamdba = +78.51 nm <FT> = +22.3890 <K_d> = -6.5948
T00 ERR ...
T00 ERR ... T = 63 Omega = +15.887784443830 eV lamdba = +78.05 nm <FT> = +21.9590 <K_d> = -6.0713
T00 ERR ... HOMO-4 -> LUMO+7 : 53.9%
T00 ERR ...
T00 ERR ... T = 64 Omega = +15.927972286890 eV lamdba = +77.85 nm <FT> = +22.8412 <K_d> = -6.9133
T00 ERR ... HOMO-2 -> LUMO+8 : 84.9%
T00 ERR ...
T00 ERR ... T = 65 Omega = +16.046005198006 eV lamdba = +77.28 nm <FT> = +22.2909 <K_d> = -6.2448
T00 ERR ...
T00 ERR ... T = 66 Omega = +16.242258888106 eV lamdba = +76.34 nm <FT> = +22.9788 <K_d> = -6.7366
T00 ERR ...
T00 ERR ... T = 67 Omega = +16.320942318622 eV lamdba = +75.98 nm <FT> = +23.0225 <K_d> = -6.7016
T00 ERR ...
T00 ERR ... T = 68 Omega = +16.463292257125 eV lamdba = +75.32 nm <FT> = +22.6421 <K_d> = -6.1788
T00 ERR ... HOMO-6 -> LUMO+7 : 55.2%
T00 ERR ...
T00 ERR ... T = 69 Omega = +16.574264452736 eV lamdba = +74.81 nm <FT> = +24.0419 <K_d> = -7.4677
T00 ERR ... HOMO-1 -> LUMO+10 : 80.7%
T00 ERR ...
T00 ERR ... T = 70 Omega = +16.598967393836 eV lamdba = +74.70 nm <FT> = +23.0431 <K_d> = -6.4442
T00 ERR ...
T00 ERR ... T = 71 Omega = +16.714574093453 eV lamdba = +74.19 nm <FT> = +22.3848 <K_d> = -5.6702
T00 ERR ... HOMO-6 -> LUMO+6 : 61.3%
T00 ERR ...
T00 ERR ... T = 72 Omega = +17.038817566683 eV lamdba = +72.78 nm <FT> = +23.6233 <K_d> = -6.5845
T00 ERR ... HOMO-0 -> LUMO+10 : 94.5%
T00 ERR ...
T00 ERR ... T = 73 Omega = +17.131114659345 eV lamdba = +72.38 nm <FT> = +23.5008 <K_d> = -6.3697
T00 ERR ... HOMO-7 -> LUMO+4 : 52.3%
T00 ERR ...
T00 ERR ... T = 74 Omega = +17.162778797202 eV lamdba = +72.25 nm <FT> = +24.1407 <K_d> = -6.9780
T00 ERR ... HOMO-5 -> LUMO+8 : 54.8%
T00 ERR ...
T00 ERR ... T = 75 Omega = +17.355343441572 eV lamdba = +71.45 nm <FT> = +23.3563 <K_d> = -6.0009
T00 ERR ...
T00 ERR ... T = 76 Omega = +17.397706210722 eV lamdba = +71.27 nm <FT> = +24.2158 <K_d> = -6.8181
T00 ERR ...
T00 ERR ... T = 77 Omega = +17.457811589558 eV lamdba = +71.03 nm <FT> = +23.9638 <K_d> = -6.5059
T00 ERR ...
T00 ERR ... T = 78 Omega = +17.605477532238 eV lamdba = +70.43 nm <FT> = +24.6710 <K_d> = -7.0655
T00 ERR ...
T00 ERR ... T = 79 Omega = +17.775680793351 eV lamdba = +69.76 nm <FT> = +24.6533 <K_d> = -6.8776
T00 ERR ...
T00 ERR ... T = 80 Omega = +18.132657928380 eV lamdba = +68.38 nm <FT> = +24.5860 <K_d> = -6.4533
T00 ERR ...
T00 ERR ... T = 81 Omega = +18.196865665537 eV lamdba = +68.14 nm <FT> = +24.4517 <K_d> = -6.2548
T00 ERR ... HOMO-0 -> LUMO+11 : 62.4%
T00 ERR ...
T00 ERR ... T = 82 Omega = +18.214602516957 eV lamdba = +68.08 nm <FT> = +25.1588 <K_d> = -6.9442
T00 ERR ... HOMO-10 -> LUMO+0 : 50.6%
T00 ERR ...
T00 ERR ... T = 83 Omega = +18.249197808494 eV lamdba = +67.95 nm <FT> = +24.4812 <K_d> = -6.2320
T00 ERR ... HOMO-2 -> LUMO+9 : 63.9%
T00 ERR ...
T00 ERR ... T = 84 Omega = +18.314048090542 eV lamdba = +67.71 nm <FT> = +24.6667 <K_d> = -6.3526
T00 ERR ...
T00 ERR ... T = 85 Omega = +18.435237257632 eV lamdba = +67.26 nm <FT> = +25.1407 <K_d> = -6.7055
T00 ERR ... HOMO-1 -> LUMO+11 : 56.7%
T00 ERR ...
T00 ERR ... T = 86 Omega = +18.501699434416 eV lamdba = +67.02 nm <FT> = +26.2721 <K_d> = -7.7704
T00 ERR ...
T00 ERR ... T = 87 Omega = +18.523702134460 eV lamdba = +66.94 nm <FT> = +25.2808 <K_d> = -6.7571
T00 ERR ...
T00 ERR ... T = 88 Omega = +18.622429940185 eV lamdba = +66.59 nm <FT> = +24.8507 <K_d> = -6.2283
T00 ERR ...
T00 ERR ... T = 89 Omega = +18.628712152280 eV lamdba = +66.56 nm <FT> = +25.4731 <K_d> = -6.8444
T00 ERR ... HOMO-11 -> LUMO+0 : 92.8%
T00 ERR ...
T00 ERR ... T = 90 Omega = +19.002898680088 eV lamdba = +65.25 nm <FT> = +25.4863 <K_d> = -6.4834
T00 ERR ...
T00 ERR ... T = 91 Omega = +19.071422138346 eV lamdba = +65.02 nm <FT> = +25.1026 <K_d> = -6.0312
T00 ERR ...
T00 ERR ... T = 92 Omega = +19.120040627454 eV lamdba = +64.85 nm <FT> = +25.4977 <K_d> = -6.3777
T00 ERR ...
T00 ERR ... T = 93 Omega = +19.322600842756 eV lamdba = +64.17 nm <FT> = +25.9881 <K_d> = -6.6655
T00 ERR ... HOMO-5 -> LUMO+9 : 68.0%
T00 ERR ...
T00 ERR ... T = 94 Omega = +19.442816922448 eV lamdba = +63.78 nm <FT> = +25.7062 <K_d> = -6.2633
T00 ERR ...
T00 ERR ... T = 95 Omega = +19.450489043883 eV lamdba = +63.75 nm <FT> = +26.4481 <K_d> = -6.9976
T00 ERR ...
T00 ERR ... T = 96 Omega = +19.625262453691 eV lamdba = +63.18 nm <FT> = +25.8605 <K_d> = -6.2353
T00 ERR ...
T00 ERR ... T = 97 Omega = +19.802692387603 eV lamdba = +62.62 nm <FT> = +26.1547 <K_d> = -6.3520
T00 ERR ... HOMO-0 -> LUMO+12 : 88.7%
T00 ERR ...
T00 ERR ... T = 98 Omega = +19.849919455285 eV lamdba = +62.47 nm <FT> = +25.6859 <K_d> = -5.8360
T00 ERR ...
T00 ERR ... T = 99 Omega = +19.892712469765 eV lamdba = +62.33 nm <FT> = +26.9051 <K_d> = -7.0124
T00 ERR ... HOMO-0 -> LUMO+14 : 51.8%
T00 ERR ...
T00 ERR ... T = 100 Omega = +20.092955330632 eV lamdba = +61.71 nm <FT> = +27.0528 <K_d> = -6.9599
T00 ERR ... HOMO-1 -> LUMO+13 : 85.3%
T00 ERR ...
T00 ERR ... 2024-4-26 5:15:42 Setup Full singlet hamiltonian
T00 ERR ... 2024-4-26 5:15:42 Davidson Solver using 4 threads.
T00 ERR ... 2024-4-26 5:15:42 Tolerance : 0.0001
T00 ERR ... 2024-4-26 5:15:42 DPR Correction
T00 ERR ... 2024-4-26 5:15:42 Matrix size : 1540x1540
T00 ERR ... 2024-4-26 5:15:42 iter Search Space Norm
T00 ERR ... 2024-4-26 5:15:42 0 200 2.29e-01 0.00% converged
T00 ERR ... 2024-4-26 5:15:43 1 310 1.38e-02 0.00% converged
T00 ERR ... 2024-4-26 5:15:44 2 420 8.44e-04 47.00% converged
T00 ERR ... 2024-4-26 5:15:45 3 480 5.81e-05 100.00% converged
T00 ERR ... 2024-4-26 5:15:45 Davidson converged after 3 iterations.
T00 ERR ... 2024-4-26 5:15:45-----------------------------------
T00 ERR ... 2024-4-26 5:15:45- Davidson ran for 3.626227268secs.
T00 ERR ... 2024-4-26 5:15:45-----------------------------------
T00 ERR ... 2024-4-26 5:15:45 Solved BSE for singlets
T00 ERR ... ====== singlet energies (eV) ======
T00 ERR ... S = 1 Omega = +6.277221403724 eV lamdba = +197.54 nm <FT> = +12.4903 <K_x> = +0.6283 <K_d> = -6.8413
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.7165 dy = +0.1500 dz = -0.3083 |d|^2 = +0.6309 f = +0.0970
T00 ERR ... HOMO-1 -> LUMO+0 : 86.0%
T00 ERR ...
T00 ERR ... S = 2 Omega = +6.462618815466 eV lamdba = +191.87 nm <FT> = +12.6537 <K_x> = +1.1601 <K_d> = -7.3512
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0107 dy = +0.7136 dz = +0.3760 |d|^2 = +0.6507 f = +0.1030
T00 ERR ... HOMO-0 -> LUMO+0 : 95.1%
T00 ERR ...
T00 ERR ... S = 3 Omega = +7.602964057432 eV lamdba = +163.09 nm <FT> = +13.7960 <K_x> = +0.3267 <K_d> = -6.5198
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0391 dy = -0.0062 dz = -0.0029 |d|^2 = +0.0016 f = +0.0003
T00 ERR ... HOMO-0 -> LUMO+1 : 66.1%
T00 ERR ...
T00 ERR ... S = 4 Omega = +7.686029367838 eV lamdba = +161.33 nm <FT> = +14.0718 <K_x> = +0.3739 <K_d> = -6.7596
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0033 dy = +0.0172 dz = +0.0104 |d|^2 = +0.0004 f = +0.0001
T00 ERR ... HOMO-1 -> LUMO+1 : 67.4%
T00 ERR ...
T00 ERR ... S = 5 Omega = +8.213989300135 eV lamdba = +150.96 nm <FT> = +14.5502 <K_x> = +0.5077 <K_d> = -6.8440
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1022 dy = +0.1049 dz = -0.1982 |d|^2 = +0.0607 f = +0.0122
T00 ERR ... HOMO-2 -> LUMO+0 : 95.6%
T00 ERR ...
T00 ERR ... S = 6 Omega = +8.428089555984 eV lamdba = +147.13 nm <FT> = +14.6174 <K_x> = +1.0261 <K_d> = -7.2154
T00 ERR ... TrDipole length gauge[e*bohr] dx = +1.0736 dy = -0.2474 dz = +0.4487 |d|^2 = +1.4152 f = +0.2922
T00 ERR ... HOMO-0 -> LUMO+2 : 53.9%
T00 ERR ...
T00 ERR ... S = 7 Omega = +8.639968781552 eV lamdba = +143.52 nm <FT> = +14.6430 <K_x> = +0.8884 <K_d> = -6.8914
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0075 dy = -0.5999 dz = -0.3213 |d|^2 = +0.4632 f = +0.0980
T00 ERR ... HOMO-1 -> LUMO+2 : 63.4%
T00 ERR ...
T00 ERR ... S = 8 Omega = +8.950120029683 eV lamdba = +138.55 nm <FT> = +14.9652 <K_x> = +0.3384 <K_d> = -6.3535
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0000 dy = +0.0043 dz = -0.0021 |d|^2 = +0.0000 f = +0.0000
T00 ERR ... HOMO-0 -> LUMO+3 : 72.1%
T00 ERR ...
T00 ERR ... S = 9 Omega = +9.225926971429 eV lamdba = +134.40 nm <FT> = +15.3544 <K_x> = +0.1231 <K_d> = -6.2517
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0028 dy = -0.0030 dz = -0.0033 |d|^2 = +0.0000 f = +0.0000
T00 ERR ... HOMO-0 -> LUMO+4 : 67.8%
T00 ERR ...
T00 ERR ... S = 10 Omega = +9.438749684362 eV lamdba = +131.37 nm <FT> = +15.1603 <K_x> = +0.1727 <K_d> = -5.8942
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0553 dy = +0.0532 dz = -0.0903 |d|^2 = +0.0140 f = +0.0032
T00 ERR ... HOMO-1 -> LUMO+3 : 85.6%
T00 ERR ...
T00 ERR ... S = 11 Omega = +9.562906736020 eV lamdba = +129.67 nm <FT> = +16.1006 <K_x> = +0.2927 <K_d> = -6.8303
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0528 dy = +0.0689 dz = -0.1254 |d|^2 = +0.0233 f = +0.0055
T00 ERR ... HOMO-3 -> LUMO+0 : 70.5%
T00 ERR ...
T00 ERR ... S = 12 Omega = +9.650345598570 eV lamdba = +128.49 nm <FT> = +16.1784 <K_x> = +0.4040 <K_d> = -6.9321
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0056 dy = -0.0017 dz = +0.0195 |d|^2 = +0.0004 f = +0.0001
T00 ERR ... HOMO-4 -> LUMO+0 : 65.3%
T00 ERR ...
T00 ERR ... S = 13 Omega = +9.808473575547 eV lamdba = +126.42 nm <FT> = +15.7917 <K_x> = +0.4796 <K_d> = -6.4629
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0704 dy = -0.0729 dz = +0.1328 |d|^2 = +0.0279 f = +0.0067
T00 ERR ... HOMO-1 -> LUMO+4 : 88.8%
T00 ERR ...
T00 ERR ... S = 14 Omega = +10.164272538702 eV lamdba = +122.00 nm <FT> = +16.4605 <K_x> = +1.1615 <K_d> = -7.4578
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4310 dy = +0.0921 dz = -0.1782 |d|^2 = +0.2259 f = +0.0563
T00 ERR ... HOMO-5 -> LUMO+0 : 87.2%
T00 ERR ...
T00 ERR ... S = 15 Omega = +10.306594247821 eV lamdba = +120.31 nm <FT> = +16.9202 <K_x> = +0.3493 <K_d> = -6.9629
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0112 dy = +0.0125 dz = +0.0014 |d|^2 = +0.0003 f = +0.0001
T00 ERR ... HOMO-6 -> LUMO+0 : 84.5%
T00 ERR ...
T00 ERR ... S = 16 Omega = +10.516335512754 eV lamdba = +117.91 nm <FT> = +16.6203 <K_x> = +0.1302 <K_d> = -6.2341
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0026 dy = -0.0420 dz = -0.0186 |d|^2 = +0.0021 f = +0.0005
T00 ERR ... HOMO-2 -> LUMO+2 : 57.5%
T00 ERR ...
T00 ERR ... S = 17 Omega = +10.536382573689 eV lamdba = +117.69 nm <FT> = +16.2579 <K_x> = +0.3076 <K_d> = -6.0291
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0036 dy = +0.0147 dz = -0.0050 |d|^2 = +0.0003 f = +0.0001
T00 ERR ... HOMO-0 -> LUMO+5 : 90.1%
T00 ERR ...
T00 ERR ... S = 18 Omega = +10.952134699056 eV lamdba = +113.22 nm <FT> = +17.1530 <K_x> = +1.1853 <K_d> = -7.3861
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0073 dy = -0.8963 dz = -0.4817 |d|^2 = +1.0355 f = +0.2778
T00 ERR ... HOMO-2 -> LUMO+1 : 65.2%
T00 ERR ...
T00 ERR ... S = 19 Omega = +11.108263548522 eV lamdba = +111.63 nm <FT> = +16.5456 <K_x> = +0.0517 <K_d> = -5.4890
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0022 dy = +0.0027 dz = -0.0117 |d|^2 = +0.0001 f = +0.0000
T00 ERR ... HOMO-1 -> LUMO+5 : 95.7%
T00 ERR ...
T00 ERR ... S = 20 Omega = +11.322889663395 eV lamdba = +109.51 nm <FT> = +17.1874 <K_x> = +0.2003 <K_d> = -6.0648
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0267 dy = -0.0277 dz = +0.0649 |d|^2 = +0.0057 f = +0.0016
T00 ERR ... HOMO-0 -> LUMO+6 : 78.4%
T00 ERR ...
T00 ERR ... S = 21 Omega = +11.394506015160 eV lamdba = +108.82 nm <FT> = +18.2516 <K_x> = +0.4272 <K_d> = -7.2843
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0027 dy = -0.0200 dz = -0.0130 |d|^2 = +0.0006 f = +0.0002
T00 ERR ...
T00 ERR ... S = 22 Omega = +11.607925466269 eV lamdba = +106.82 nm <FT> = +17.3130 <K_x> = +0.3574 <K_d> = -6.0625
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0144 dy = -0.0185 dz = +0.0251 |d|^2 = +0.0012 f = +0.0003
T00 ERR ... HOMO-0 -> LUMO+7 : 79.9%
T00 ERR ...
T00 ERR ... S = 23 Omega = +11.662795963858 eV lamdba = +106.32 nm <FT> = +17.9567 <K_x> = +0.3447 <K_d> = -6.6385
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0123 dy = +0.0113 dz = +0.0176 |d|^2 = +0.0006 f = +0.0002
T00 ERR ... HOMO-5 -> LUMO+1 : 62.3%
T00 ERR ...
T00 ERR ... S = 24 Omega = +11.756860002567 eV lamdba = +105.47 nm <FT> = +18.1405 <K_x> = +0.4432 <K_d> = -6.8268
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0834 dy = -0.0943 dz = +0.1890 |d|^2 = +0.0515 f = +0.0148
T00 ERR ...
T00 ERR ... S = 25 Omega = +11.901558729543 eV lamdba = +104.19 nm <FT> = +17.3294 <K_x> = +0.2544 <K_d> = -5.6823
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0150 dy = +0.0235 dz = -0.0264 |d|^2 = +0.0015 f = +0.0004
T00 ERR ... HOMO-1 -> LUMO+6 : 79.0%
T00 ERR ...
T00 ERR ... S = 26 Omega = +12.037040775788 eV lamdba = +103.02 nm <FT> = +18.0261 <K_x> = +0.4450 <K_d> = -6.4341
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0131 dy = +0.0147 dz = -0.0028 |d|^2 = +0.0004 f = +0.0001
T00 ERR ... HOMO-2 -> LUMO+3 : 53.2%
T00 ERR ...
T00 ERR ... S = 27 Omega = +12.112288296279 eV lamdba = +102.38 nm <FT> = +18.4099 <K_x> = +0.7554 <K_d> = -7.0530
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0000 dy = -0.1628 dz = -0.0990 |d|^2 = +0.0363 f = +0.0108
T00 ERR ... HOMO-5 -> LUMO+2 : 55.6%
T00 ERR ...
T00 ERR ... S = 28 Omega = +12.150320215136 eV lamdba = +102.05 nm <FT> = +17.6356 <K_x> = +0.1925 <K_d> = -5.6778
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0618 dy = +0.0845 dz = -0.1210 |d|^2 = +0.0256 f = +0.0076
T00 ERR ... HOMO-1 -> LUMO+7 : 90.3%
T00 ERR ...
T00 ERR ... S = 29 Omega = +12.369737882800 eV lamdba = +100.24 nm <FT> = +18.4381 <K_x> = +0.3373 <K_d> = -6.4057
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0168 dy = -0.1299 dz = -0.0784 |d|^2 = +0.0233 f = +0.0071
T00 ERR ...
T00 ERR ... S = 30 Omega = +12.443950433077 eV lamdba = +99.65 nm <FT> = +18.1232 <K_x> = +0.3008 <K_d> = -5.9801
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.2044 dy = -0.0526 dz = +0.0840 |d|^2 = +0.0516 f = +0.0157
T00 ERR ...
T00 ERR ... S = 31 Omega = +12.548577041962 eV lamdba = +98.82 nm <FT> = +19.0420 <K_x> = +0.2881 <K_d> = -6.7816
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0165 dy = +0.0300 dz = -0.0644 |d|^2 = +0.0053 f = +0.0016
T00 ERR ... HOMO-6 -> LUMO+2 : 60.3%
T00 ERR ...
T00 ERR ... S = 32 Omega = +12.976553297249 eV lamdba = +95.56 nm <FT> = +18.9763 <K_x> = +0.5347 <K_d> = -6.5344
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8834 dy = -0.1992 dz = +0.3724 |d|^2 = +0.9588 f = +0.3048
T00 ERR ...
T00 ERR ... S = 33 Omega = +13.206284012299 eV lamdba = +93.89 nm <FT> = +19.0327 <K_x> = +0.9571 <K_d> = -6.7836
T00 ERR ... TrDipole length gauge[e*bohr] dx = +1.0327 dy = -0.2502 dz = +0.4241 |d|^2 = +1.3090 f = +0.4235
T00 ERR ...
T00 ERR ... S = 34 Omega = +13.275217384893 eV lamdba = +93.41 nm <FT> = +19.3090 <K_x> = +0.3481 <K_d> = -6.3819
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0382 dy = +0.0228 dz = -0.0967 |d|^2 = +0.0113 f = +0.0037
T00 ERR ... HOMO-5 -> LUMO+3 : 54.4%
T00 ERR ...
T00 ERR ... S = 35 Omega = +13.560399064694 eV lamdba = +91.44 nm <FT> = +19.5229 <K_x> = +0.1776 <K_d> = -6.1401
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0087 dy = -0.0341 dz = +0.1210 |d|^2 = +0.0159 f = +0.0053
T00 ERR ... HOMO-7 -> LUMO+0 : 58.2%
T00 ERR ...
T00 ERR ... S = 36 Omega = +13.599049754539 eV lamdba = +91.18 nm <FT> = +19.7704 <K_x> = +0.3681 <K_d> = -6.5395
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0070 dy = +0.0147 dz = +0.0015 |d|^2 = +0.0003 f = +0.0001
T00 ERR ... HOMO-0 -> LUMO+8 : 97.8%
T00 ERR ...
T00 ERR ... S = 37 Omega = +13.606935903296 eV lamdba = +91.13 nm <FT> = +19.3205 <K_x> = +0.4711 <K_d> = -6.1847
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0825 dy = +0.2668 dz = +0.0796 |d|^2 = +0.0843 f = +0.0281
T00 ERR ...
T00 ERR ... S = 38 Omega = +13.693115965999 eV lamdba = +90.56 nm <FT> = +19.4279 <K_x> = +0.6066 <K_d> = -6.3413
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6668 dy = -0.0795 dz = +0.2459 |d|^2 = +0.5114 f = +0.1716
T00 ERR ... HOMO-3 -> LUMO+3 : 66.3%
T00 ERR ...
T00 ERR ... S = 39 Omega = +13.706534777518 eV lamdba = +90.47 nm <FT> = +19.7431 <K_x> = +0.4844 <K_d> = -6.5209
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0132 dy = -0.0935 dz = +0.2304 |d|^2 = +0.0620 f = +0.0208
T00 ERR ...
T00 ERR ... S = 40 Omega = +13.887476927375 eV lamdba = +89.29 nm <FT> = +19.3568 <K_x> = +0.2959 <K_d> = -5.7653
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0103 dy = -0.2710 dz = -0.1354 |d|^2 = +0.0919 f = +0.0313
T00 ERR ...
T00 ERR ... S = 41 Omega = +13.959330130471 eV lamdba = +88.83 nm <FT> = +19.8859 <K_x> = +0.2090 <K_d> = -6.1355
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0366 dy = -0.0150 dz = -0.0082 |d|^2 = +0.0016 f = +0.0006
T00 ERR ... HOMO-1 -> LUMO+8 : 76.2%
T00 ERR ...
T00 ERR ... S = 42 Omega = +14.137623956322 eV lamdba = +87.71 nm <FT> = +20.0551 <K_x> = +0.5871 <K_d> = -6.5045
T00 ERR ... TrDipole length gauge[e*bohr] dx = -1.0766 dy = +0.2209 dz = -0.4702 |d|^2 = +1.4289 f = +0.4949
T00 ERR ... HOMO-3 -> LUMO+4 : 65.5%
T00 ERR ...
T00 ERR ... S = 43 Omega = +14.263535336240 eV lamdba = +86.93 nm <FT> = +20.1826 <K_x> = +0.7262 <K_d> = -6.6452
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0600 dy = -0.7692 dz = -0.4404 |d|^2 = +0.7892 f = +0.2758
T00 ERR ... HOMO-4 -> LUMO+4 : 62.0%
T00 ERR ...
T00 ERR ... S = 44 Omega = +14.426650670780 eV lamdba = +85.95 nm <FT> = +20.4878 <K_x> = +0.9303 <K_d> = -6.9914
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0423 dy = -1.3762 dz = -0.7543 |d|^2 = +2.4649 f = +0.8712
T00 ERR ... HOMO-6 -> LUMO+3 : 60.6%
T00 ERR ...
T00 ERR ... S = 45 Omega = +14.592853690428 eV lamdba = +84.97 nm <FT> = +20.8169 <K_x> = +0.3343 <K_d> = -6.5583
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0202 dy = +0.0146 dz = -0.0140 |d|^2 = +0.0008 f = +0.0003
T00 ERR ... HOMO-9 -> LUMO+0 : 74.4%
T00 ERR ...
T00 ERR ... S = 46 Omega = +14.691717588702 eV lamdba = +84.40 nm <FT> = +19.9718 <K_x> = +0.2324 <K_d> = -5.5125
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0618 dy = -0.2486 dz = -0.0979 |d|^2 = +0.0752 f = +0.0271
T00 ERR ... HOMO-2 -> LUMO+6 : 78.2%
T00 ERR ...
T00 ERR ... S = 47 Omega = +14.864091648669 eV lamdba = +83.42 nm <FT> = +20.7752 <K_x> = +0.6354 <K_d> = -6.5465
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0388 dy = -0.8148 dz = -0.4023 |d|^2 = +0.8273 f = +0.3013
T00 ERR ... HOMO-6 -> LUMO+4 : 54.0%
T00 ERR ...
T00 ERR ... S = 48 Omega = +14.882187874599 eV lamdba = +83.32 nm <FT> = +20.2671 <K_x> = +0.3229 <K_d> = -5.7077
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5647 dy = -0.0351 dz = +0.2955 |d|^2 = +0.4074 f = +0.1486
T00 ERR ... HOMO-2 -> LUMO+7 : 84.5%
T00 ERR ...
T00 ERR ... S = 49 Omega = +14.928613007807 eV lamdba = +83.06 nm <FT> = +20.9576 <K_x> = +0.4786 <K_d> = -6.5076
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1771 dy = -0.1686 dz = +0.3305 |d|^2 = +0.1690 f = +0.0618
T00 ERR ... HOMO-8 -> LUMO+0 : 53.5%
T00 ERR ...
T00 ERR ... S = 50 Omega = +14.973168211413 eV lamdba = +82.81 nm <FT> = +20.5399 <K_x> = +0.1903 <K_d> = -5.7571
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0835 dy = -0.0422 dz = +0.1304 |d|^2 = +0.0258 f = +0.0094
T00 ERR ... HOMO-5 -> LUMO+5 : 84.9%
T00 ERR ...
T00 ERR ... S = 51 Omega = +15.305042766790 eV lamdba = +81.02 nm <FT> = +20.8843 <K_x> = +0.4161 <K_d> = -5.9954
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1176 dy = +0.3718 dz = +0.1336 |d|^2 = +0.1699 f = +0.0637
T00 ERR ...
T00 ERR ... S = 52 Omega = +15.316311114506 eV lamdba = +80.96 nm <FT> = +20.9096 <K_x> = +0.3832 <K_d> = -5.9764
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4515 dy = +0.0009 dz = -0.2445 |d|^2 = +0.2637 f = +0.0989
T00 ERR ...
T00 ERR ... S = 53 Omega = +15.407588894007 eV lamdba = +80.48 nm <FT> = +21.8081 <K_x> = +0.3376 <K_d> = -6.7381
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0135 dy = -0.0022 dz = +0.0533 |d|^2 = +0.0030 f = +0.0011
T00 ERR ... HOMO-7 -> LUMO+2 : 64.0%
T00 ERR ...
T00 ERR ... S = 54 Omega = +15.438495104255 eV lamdba = +80.32 nm <FT> = +21.4750 <K_x> = +0.4081 <K_d> = -6.4445
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1188 dy = +0.1284 dz = -0.2215 |d|^2 = +0.0797 f = +0.0301
T00 ERR ... HOMO-0 -> LUMO+9 : 77.3%
T00 ERR ...
T00 ERR ... S = 55 Omega = +15.617223788022 eV lamdba = +79.40 nm <FT> = +21.5720 <K_x> = +0.8477 <K_d> = -6.8025
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0880 dy = +1.2557 dz = +0.6227 |d|^2 = +1.9724 f = +0.7547
T00 ERR ... HOMO-3 -> LUMO+6 : 55.5%
T00 ERR ...
T00 ERR ... S = 56 Omega = +15.776849875525 eV lamdba = +78.60 nm <FT> = +21.5868 <K_x> = +0.1571 <K_d> = -5.9670
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0173 dy = -0.0565 dz = -0.0177 |d|^2 = +0.0038 f = +0.0015
T00 ERR ... HOMO-1 -> LUMO+9 : 65.3%
T00 ERR ...
T00 ERR ... S = 57 Omega = +15.903027841707 eV lamdba = +77.97 nm <FT> = +21.4759 <K_x> = +0.4101 <K_d> = -5.9829
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1622 dy = -0.0049 dz = +0.0348 |d|^2 = +0.0275 f = +0.0107
T00 ERR ... HOMO-5 -> LUMO+6 : 53.7%
T00 ERR ...
T00 ERR ... S = 58 Omega = +15.928636719951 eV lamdba = +77.85 nm <FT> = +21.6431 <K_x> = +0.6451 <K_d> = -6.3596
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5481 dy = +0.1608 dz = -0.2226 |d|^2 = +0.3758 f = +0.1467
T00 ERR ...
T00 ERR ... S = 59 Omega = +16.161317413483 eV lamdba = +76.73 nm <FT> = +21.6726 <K_x> = +0.3120 <K_d> = -5.8233
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0397 dy = -0.2694 dz = +0.0638 |d|^2 = +0.0782 f = +0.0310
T00 ERR ... HOMO-5 -> LUMO+7 : 59.1%
T00 ERR ...
T00 ERR ... S = 60 Omega = +16.165981716059 eV lamdba = +76.70 nm <FT> = +21.8232 <K_x> = +0.4076 <K_d> = -6.0649
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0868 dy = +0.2849 dz = +0.2737 |d|^2 = +0.1636 f = +0.0648
T00 ERR ...
T00 ERR ... S = 61 Omega = +16.257142990327 eV lamdba = +76.27 nm <FT> = +22.1329 <K_x> = +0.9278 <K_d> = -6.8036
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2305 dy = +0.2933 dz = +0.0407 |d|^2 = +0.1408 f = +0.0561
T00 ERR ...
T00 ERR ... S = 62 Omega = +16.284808123869 eV lamdba = +76.14 nm <FT> = +21.9693 <K_x> = +0.4125 <K_d> = -6.0970
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0901 dy = -0.3885 dz = -0.2262 |d|^2 = +0.2102 f = +0.0839
T00 ERR ... HOMO-3 -> LUMO+7 : 73.5%
T00 ERR ...
T00 ERR ... S = 63 Omega = +16.390720476119 eV lamdba = +75.65 nm <FT> = +21.9678 <K_x> = +0.4380 <K_d> = -6.0151
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1649 dy = +0.5202 dz = +0.3658 |d|^2 = +0.4316 f = +0.1733
T00 ERR ... HOMO-4 -> LUMO+7 : 56.0%
T00 ERR ...
T00 ERR ... S = 64 Omega = +16.713529772274 eV lamdba = +74.19 nm <FT> = +22.9392 <K_x> = +0.4020 <K_d> = -6.6276
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0097 dy = -0.0070 dz = +0.0200 |d|^2 = +0.0005 f = +0.0002
T00 ERR ... HOMO-8 -> LUMO+2 : 59.1%
T00 ERR ...
T00 ERR ... S = 65 Omega = +16.904014962336 eV lamdba = +73.36 nm <FT> = +22.4277 <K_x> = +0.3124 <K_d> = -5.8361
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8046 dy = -0.1723 dz = +0.3501 |d|^2 = +0.7997 f = +0.3312
T00 ERR ... HOMO-6 -> LUMO+6 : 66.4%
T00 ERR ...
T00 ERR ... S = 66 Omega = +16.988094288097 eV lamdba = +72.99 nm <FT> = +22.8123 <K_x> = +0.4507 <K_d> = -6.2749
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4239 dy = -0.1363 dz = +0.1748 |d|^2 = +0.2288 f = +0.0952
T00 ERR ...
T00 ERR ... S = 67 Omega = +17.034095975147 eV lamdba = +72.80 nm <FT> = +22.8272 <K_x> = +0.3359 <K_d> = -6.1290
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0240 dy = -0.0090 dz = -0.0001 |d|^2 = +0.0007 f = +0.0003
T00 ERR ...
T00 ERR ... S = 68 Omega = +17.214715383252 eV lamdba = +72.03 nm <FT> = +22.9047 <K_x> = +0.4888 <K_d> = -6.1788
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1186 dy = -0.0235 dz = -0.0735 |d|^2 = +0.0200 f = +0.0084
T00 ERR ...
T00 ERR ... S = 69 Omega = +17.292747174784 eV lamdba = +71.71 nm <FT> = +23.5705 <K_x> = +0.2318 <K_d> = -6.5095
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0638 dy = +0.0274 dz = -0.0478 |d|^2 = +0.0071 f = +0.0030
T00 ERR ... HOMO-0 -> LUMO+10 : 93.7%
T00 ERR ...
T00 ERR ... S = 70 Omega = +17.298616204968 eV lamdba = +71.68 nm <FT> = +23.2613 <K_x> = +0.9645 <K_d> = -6.9272
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.2415 dy = +0.1285 dz = -0.2594 |d|^2 = +0.1421 f = +0.0602
T00 ERR ...
T00 ERR ... S = 71 Omega = +17.448991088647 eV lamdba = +71.06 nm <FT> = +23.2748 <K_x> = +0.3041 <K_d> = -6.1299
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.2163 dy = -0.0414 dz = +0.1116 |d|^2 = +0.0609 f = +0.0261
T00 ERR ...
T00 ERR ... S = 72 Omega = +17.520647809134 eV lamdba = +70.77 nm <FT> = +23.0099 <K_x> = +0.5430 <K_d> = -6.0323
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8686 dy = -0.2297 dz = +0.3618 |d|^2 = +0.9382 f = +0.4027
T00 ERR ...
T00 ERR ... S = 73 Omega = +17.715314073743 eV lamdba = +70.00 nm <FT> = +23.9460 <K_x> = +0.5084 <K_d> = -6.7390
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.2562 dy = +0.2285 dz = -0.4571 |d|^2 = +0.3268 f = +0.1418
T00 ERR ... HOMO-1 -> LUMO+10 : 53.1%
T00 ERR ...
T00 ERR ... S = 74 Omega = +17.836298783159 eV lamdba = +69.52 nm <FT> = +23.9617 <K_x> = +1.0960 <K_d> = -7.2214
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.3664 dy = -0.4047 dz = +0.7235 |d|^2 = +0.8215 f = +0.3590
T00 ERR ...
T00 ERR ... S = 75 Omega = +18.087259572581 eV lamdba = +68.56 nm <FT> = +23.9242 <K_x> = +1.0949 <K_d> = -6.9318
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9927 dy = -0.2892 dz = +0.3808 |d|^2 = +1.2140 f = +0.5380
T00 ERR ...
T00 ERR ... S = 76 Omega = +18.144849492378 eV lamdba = +68.34 nm <FT> = +24.4378 <K_x> = +0.5461 <K_d> = -6.8390
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0716 dy = +0.6575 dz = +0.3898 |d|^2 = +0.5893 f = +0.2620
T00 ERR ... HOMO-4 -> LUMO+8 : 52.4%
T00 ERR ...
T00 ERR ... S = 77 Omega = +18.320320702131 eV lamdba = +67.68 nm <FT> = +24.2169 <K_x> = +0.5587 <K_d> = -6.4553
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1445 dy = -0.0036 dz = +0.1074 |d|^2 = +0.0324 f = +0.0146
T00 ERR ...
T00 ERR ... S = 78 Omega = +18.362325034039 eV lamdba = +67.53 nm <FT> = +24.4927 <K_x> = +0.1908 <K_d> = -6.3211
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1537 dy = -0.1104 dz = +0.2310 |d|^2 = +0.0892 f = +0.0401
T00 ERR ... HOMO-0 -> LUMO+11 : 76.3%
T00 ERR ...
T00 ERR ... S = 79 Omega = +18.550409183279 eV lamdba = +66.84 nm <FT> = +24.2870 <K_x> = +0.6684 <K_d> = -6.4050
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0027 dy = +0.0905 dz = +0.0626 |d|^2 = +0.0121 f = +0.0055
T00 ERR ... HOMO-8 -> LUMO+3 : 60.3%
T00 ERR ...
T00 ERR ... S = 80 Omega = +18.569586899643 eV lamdba = +66.78 nm <FT> = +24.3662 <K_x> = +0.3965 <K_d> = -6.1930
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0332 dy = -0.0930 dz = -0.0308 |d|^2 = +0.0107 f = +0.0049
T00 ERR ... HOMO-2 -> LUMO+9 : 64.6%
T00 ERR ...
T00 ERR ... S = 81 Omega = +18.612252891394 eV lamdba = +66.62 nm <FT> = +24.9586 <K_x> = +0.2384 <K_d> = -6.5847
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0034 dy = -0.0018 dz = -0.0064 |d|^2 = +0.0001 f = +0.0000
T00 ERR ... HOMO-1 -> LUMO+11 : 95.4%
T00 ERR ...
T00 ERR ... S = 82 Omega = +18.645266375804 eV lamdba = +66.50 nm <FT> = +24.2065 <K_x> = +0.3843 <K_d> = -5.9456
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0233 dy = -0.1204 dz = -0.0524 |d|^2 = +0.0178 f = +0.0081
T00 ERR ... HOMO-9 -> LUMO+3 : 64.9%
T00 ERR ...
T00 ERR ... S = 83 Omega = +18.951259034698 eV lamdba = +65.43 nm <FT> = +24.8950 <K_x> = +0.3852 <K_d> = -6.3290
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0364 dy = +0.4663 dz = +0.2319 |d|^2 = +0.2726 f = +0.1266
T00 ERR ...
T00 ERR ... S = 84 Omega = +19.045930752231 eV lamdba = +65.11 nm <FT> = +24.8021 <K_x> = +0.5401 <K_d> = -6.2964
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5850 dy = -0.1094 dz = +0.2473 |d|^2 = +0.4154 f = +0.1938
T00 ERR ... HOMO-8 -> LUMO+4 : 61.1%
T00 ERR ...
T00 ERR ... S = 85 Omega = +19.094894470989 eV lamdba = +64.94 nm <FT> = +24.5918 <K_x> = +0.2337 <K_d> = -5.7306
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0422 dy = +0.4131 dz = +0.2431 |d|^2 = +0.2315 f = +0.1083
T00 ERR ... HOMO-7 -> LUMO+5 : 65.1%
T00 ERR ...
T00 ERR ... S = 86 Omega = +19.319493090348 eV lamdba = +64.18 nm <FT> = +25.6091 <K_x> = +0.7397 <K_d> = -7.0293
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0489 dy = +0.0392 dz = -0.0885 |d|^2 = +0.0118 f = +0.0056
T00 ERR ... HOMO-11 -> LUMO+0 : 96.9%
T00 ERR ...
T00 ERR ... S = 87 Omega = +19.374810351152 eV lamdba = +64.00 nm <FT> = +25.4658 <K_x> = +1.0361 <K_d> = -7.1272
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0009 dy = -0.0064 dz = +0.0041 |d|^2 = +0.0001 f = +0.0000
T00 ERR ... HOMO-10 -> LUMO+0 : 95.6%
T00 ERR ...
T00 ERR ... S = 88 Omega = +19.410446281933 eV lamdba = +63.88 nm <FT> = +25.0195 <K_x> = +0.5873 <K_d> = -6.1964
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0245 dy = -0.4296 dz = -0.2052 |d|^2 = +0.2272 f = +0.1081
T00 ERR ...
T00 ERR ... S = 89 Omega = +19.519116513731 eV lamdba = +63.53 nm <FT> = +25.1591 <K_x> = +0.4968 <K_d> = -6.1367
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0196 dy = +0.4357 dz = +0.2428 |d|^2 = +0.2491 f = +0.1191
T00 ERR ... HOMO-7 -> LUMO+6 : 89.1%
T00 ERR ...
T00 ERR ... S = 90 Omega = +19.715914892807 eV lamdba = +62.89 nm <FT> = +25.7890 <K_x> = +0.2633 <K_d> = -6.3365
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0232 dy = +0.0088 dz = +0.0155 |d|^2 = +0.0009 f = +0.0004
T00 ERR ... HOMO-5 -> LUMO+9 : 88.9%
T00 ERR ...
T00 ERR ... S = 91 Omega = +19.812982932673 eV lamdba = +62.59 nm <FT> = +25.6717 <K_x> = +0.5817 <K_d> = -6.4404
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5028 dy = -0.1235 dz = +0.2060 |d|^2 = +0.3105 f = +0.1507
T00 ERR ...
T00 ERR ... S = 92 Omega = +19.937306936555 eV lamdba = +62.19 nm <FT> = +25.9168 <K_x> = +0.1874 <K_d> = -6.1669
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0617 dy = -0.1065 dz = +0.0042 |d|^2 = +0.0152 f = +0.0074
T00 ERR ... HOMO-0 -> LUMO+12 : 81.9%
T00 ERR ...
T00 ERR ... S = 93 Omega = +19.973429692379 eV lamdba = +62.08 nm <FT> = +26.3953 <K_x> = +0.5587 <K_d> = -6.9806
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.3574 dy = +0.0914 dz = -0.1517 |d|^2 = +0.1591 f = +0.0779
T00 ERR ... HOMO-2 -> LUMO+10 : 86.0%
T00 ERR ...
T00 ERR ... S = 94 Omega = +20.070715566548 eV lamdba = +61.78 nm <FT> = +25.6566 <K_x> = +0.1807 <K_d> = -5.7666
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0714 dy = -0.1117 dz = -0.0969 |d|^2 = +0.0269 f = +0.0132
T00 ERR ...
T00 ERR ... S = 95 Omega = +20.134450706712 eV lamdba = +61.59 nm <FT> = +25.8790 <K_x> = +0.4517 <K_d> = -6.1962
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0129 dy = +0.3427 dz = +0.1842 |d|^2 = +0.1515 f = +0.0747
T00 ERR ...
T00 ERR ... S = 96 Omega = +20.218039740144 eV lamdba = +61.33 nm <FT> = +26.0618 <K_x> = +0.5037 <K_d> = -6.3475
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1080 dy = +0.0372 dz = -0.0381 |d|^2 = +0.0145 f = +0.0072
T00 ERR ...
T00 ERR ... S = 97 Omega = +20.515749852788 eV lamdba = +60.44 nm <FT> = +26.8380 <K_x> = +0.3199 <K_d> = -6.6422
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1120 dy = -0.1115 dz = +0.2191 |d|^2 = +0.0730 f = +0.0367
T00 ERR ... HOMO-1 -> LUMO+13 : 95.2%
T00 ERR ...
T00 ERR ... S = 98 Omega = +20.551625149066 eV lamdba = +60.34 nm <FT> = +26.5521 <K_x> = +0.6403 <K_d> = -6.6408
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1019 dy = -0.2932 dz = -0.1384 |d|^2 = +0.1155 f = +0.0582
T00 ERR ... HOMO-1 -> LUMO+12 : 53.9%
T00 ERR ...
T00 ERR ... S = 99 Omega = +20.588338335084 eV lamdba = +60.23 nm <FT> = +26.2491 <K_x> = +0.6873 <K_d> = -6.3481
T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0060 dy = +0.6637 dz = +0.3664 |d|^2 = +0.5748 f = +0.2899
T00 ERR ...
T00 ERR ... S = 100 Omega = +20.614077112944 eV lamdba = +60.15 nm <FT> = +26.5955 <K_x> = +0.2332 <K_d> = -6.2146
T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0051 dy = +0.1405 dz = +0.1277 |d|^2 = +0.0361 f = +0.0182
T00 ERR ... HOMO-0 -> LUMO+13 : 59.9%
T00 ERR ...
T00 ERR ... 2024-4-26 5:15:46 BSE calculation took 7.179285868 seconds.
T00 ERR ... 2024-4-26 5:15:46 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 ... 2024-4-26 5:15:46 Evaluating staticregion 1
T00 ERR ... 2024-4-26 5:15:46 Writing checkpoint to checkpoint_iter_1.hdf5
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.
We can if we want plot the spectra from both calculations, for which we have to read the energies and oscillator strengths from the checkpoint files. We need the h5py package for python for it.
[23]:
import h5py
import numpy as np
def getEnergies(orb):
a=orb['region_0']['QMdata']['BSE_singlet']['eigenvalues'][()]
a.flatten()
return a.flatten()
def trans_sort(index):
return int(index[3:])
def getOscillators(orb):
energies=getEnergies(orb)
transdip=[]
for k in sorted(orb['region_0']['QMdata']['transition_dipoles'].keys(),key=trans_sort):
transdip.append(np.array(orb['region_0']['QMdata']['transition_dipoles'][k][()]))
d2=[]
for b in transdip:
d2.append(np.sum(b**2))
d2=np.array(d2)
oscs=2/3.0*energies*d2
return oscs
def getSpectrum(filename):
orb=h5py.File(filename,'r')
e=getEnergies(orb)*27.2114
osc=getOscillators(orb)
return e,osc
You will find the orb files in the QMMM/frame_10000 folder.
[24]:
spectrum_static=getSpectrum("QMMM/frame_10000/job_1_static/checkpoint_iter_1.hdf5")
spectrum_vacuum=getSpectrum("QMMM/frame_10000/job_0_vacuum/checkpoint_iter_1.hdf5")
import matplotlib.pyplot as plt
%matplotlib inline
plt.rcParams['figure.figsize'] = [12, 8]
[25]:
plt.vlines(spectrum_static[0],0,spectrum_static[1],label="static",color='r')
plt.vlines(spectrum_vacuum[0],0,spectrum_vacuum[1],label="vacuum",color='g')
plt.xlabel("energy [eV]")
plt.ylabel("intensity")
plt.legend()
plt.show()
[ ]: