Running on a cluster#
On a supercomputer cluster, it is a common practice to submit a job script to a batch queue system such as e.g. SLURM.
Job script#
In the job script, one specifies the amount of resources to be used for the calculation as well as a line launching the application across the allocated nodes using e.g. srun or mpirun. In this scenario, VeloxChem is run with an input file in the form of either a Python script or a text file. In the example job script given below, both alternatives are provided and you activate the one that you prefer using.
#!/bin/bash
#SBATCH -A project_name
#SBATCH -p partition_name
#SBATCH -J job_name
#SBATCH -t 01:00:00
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=8
#SBATCH --cpus-per-task=16
module load veloxchem/1.0
export OMP_NUM_THREADS=16
export OMP_PLACES=cores
export SRUN_CPUS_PER_TASK=$SLURM_CPUS_PER_TASK
# using a Python script type of input file
srun python myjob.py > myjob.out
# using a text type of input file
#srun vlx myjob.inp myjob.out
# end of job script
This script will start a job on two nodes with eight MPI ranks per node (one per NUMA domain), each with 16 OpenMP threads.
Input file#
Python script
An example Python script type of input file named myjob.py in the job script above and and which is running an SCF optimization takes the following form.
import veloxchem as vlx
xyz_string = """
3
water
O 0.0000000 0.0000000 -0.1653507
H 0.7493682 0.0000000 0.4424329
H -0.7493682 0.0000000 0.4424329
"""
molecule = vlx.Molecule.read_xyz_string(xyz_string)
basis = vlx.MolecularBasis.read(molecule, "def2-svp")
scf_drv = vlx.ScfRestrictedDriver()
scf_drv.xcfun = "b3lyp"
scf_drv.filename = "vlx_results_hdf5"
scf_results = scfdrv.compute(molecule, basis)
The results of the calculation are stored in an HDF5 file with a user specified name. This file can be directly read and analyzed with VIAMD.
Text file
The same SCF calculation can be performed with use of an input file in text format named myjob.inp in the in the job script above–such an input file consists of multiple groups marked with @group name and @end.
@jobs
task: scf
@end
@method settings
xcfun: b3lyp
basis: def2-svp
@end
@molecule
charge: 0
multiplicity: 1
xyz:
O 0.0000000 0.0000000 -0.1653507
H 0.7493682 0.0000000 0.4424329
H -0.7493682 0.0000000 0.4424329
@end
Benchmark reference#
In order to ensure that your installation of the VeloxChem program performs well and that you are correctly launching the program on your cluster hardware, you may wish to reproduce the following benchmark calculation. With a different hardware execution times will be different, but with use of the same total number of cores (i.e. 128) you should expect a similar wall time.
Property: ECD response
Level: B3LYP/def2-SVP
Number basis functions: 1,252
Number of atoms: 137
Number states: 20
Nodes: Intel Xeon Gold 6130 (dual socket)
Number nodes (MPI ranks): 4
Number cores per node (OpenMP threads): 32
Wall time:
SCF optimization: 456 sec
Total: 7,992 sec
Input file:
@jobs
task: response
@end
@method settings
xcfun: b3lyp
basis: def2-svp
@end
@response
property: ecd
nstates: 20
@end
@molecule
charge: 0
multiplicity: 1
xyz:
O 2.85983 0.91384 -2.06648
O 2.91766 -0.59967 2.31158
O 1.61081 0.79775 -3.95288
O -4.58216 -0.30147 0.12976
O 1.62210 -0.61859 4.16984
N -1.11048 3.88801 0.35683
N -0.63092 -4.03594 -0.15586
C 5.00779 -0.21419 -3.50111
H 5.24972 0.69745 -4.05413
H 5.68771 -1.00035 -3.84164
H 5.19764 -0.03389 -2.44288
C 3.55267 -0.65541 -3.74857
C 2.55785 0.42871 -3.31478
C 1.92055 1.74531 -1.42078
C 0.74077 1.14696 -1.01169
H 0.57622 0.10409 -1.24098
C -0.22639 1.90065 -0.34253
C -1.57199 1.65326 0.12541
C -2.45868 0.55250 0.18347
C -2.37232 -0.88729 0.01986
C -1.35711 -1.87091 0.06195
C 0.00606 -1.95307 0.53626
C 0.86586 -1.08638 1.21404
H 0.57579 -0.06842 1.43014
C 2.09678 -1.54122 1.65565
C 2.52970 -0.14129 3.54660
C 3.37021 1.06449 3.98536
C 3.10010 1.33208 5.47400
H 2.03707 1.49093 5.65902
H 3.64937 2.22145 5.79507
H 3.42032 0.48984 6.09202
C 3.33537 -0.94841 -5.24102
H 2.30441 -1.24449 -5.43864
H 3.99992 -1.75634 -5.55939
H 3.54847 -0.06816 -5.85217
C 2.22749 3.10559 -1.16986
C 1.23860 3.86135 -0.53304
H 1.40064 4.91344 -0.35616
C 0.02444 3.28388 -0.16181
C -1.28159 5.30180 0.66153
H -0.29064 5.72259 0.84850
H -1.83086 5.37812 1.60516
C -2.00463 6.11677 -0.42433
H -2.99521 5.68458 -0.59435
H -2.17136 7.12153 -0.01845
C -1.25313 6.21272 -1.75383
H -0.28196 6.70112 -1.62818
H -1.82509 6.79720 -2.47898
H -1.07770 5.22551 -2.18678
C -2.10242 2.91752 0.47884
C -3.45109 3.12316 0.79878
H -3.78652 4.11251 1.07136
C -4.37348 2.08188 0.70112
C -3.82759 0.83232 0.34748
C -3.69994 -1.33478 -0.10683
C 2.56297 -2.85918 1.42730
C 3.95892 -3.34562 1.87411
C 4.22560 -4.80472 1.45033
H 5.23357 -5.08757 1.76435
H 4.17108 -4.93400 0.36609
H 3.52939 -5.50474 1.92023
C 5.05764 -2.47469 1.21982
H 4.94867 -1.42349 1.47873
H 5.01820 -2.56389 0.13049
H 6.04627 -2.81051 1.54878
C 4.08159 -3.29526 3.41532
H 4.01133 -2.28170 3.80388
H 5.04868 -3.70466 3.72400
H 3.29434 -3.88933 3.88635
C 1.68478 -3.72769 0.77107
H 1.97936 -4.75016 0.59135
C 0.41953 -3.29825 0.37096
C -0.67050 -5.48091 -0.32996
H -1.58305 -5.85856 0.14323
H 0.16594 -5.90662 0.22858
C -0.61307 -5.94218 -1.79429
H -1.45748 -5.50877 -2.33943
H -0.76201 -7.02814 -1.80441
C 0.69496 -5.58870 -2.50452
H 0.86470 -4.50955 -2.50524
H 0.67794 -5.92440 -3.54438
H 1.55256 -6.06262 -2.01678
C -1.73373 -3.19231 -0.27806
C -3.05493 -3.56567 -0.55799
H -3.27315 -4.59058 -0.81809
C -4.09645 -2.64596 -0.43530
C -5.56764 -3.03569 -0.65751
C -6.37978 -2.78714 0.63503
H -5.97686 -3.37564 1.46401
H -7.42243 -3.08375 0.48414
H -6.36462 -1.73752 0.92433
C -6.15542 -2.20030 -1.81931
H -6.10183 -1.13146 -1.61493
H -7.20539 -2.46473 -1.97890
H -5.61191 -2.39547 -2.74792
C -5.71941 -4.52344 -1.02679
H -5.19133 -4.77195 -1.95145
H -6.77761 -4.74843 -1.18271
H -5.35728 -5.18167 -0.23222
C 4.87296 0.81676 3.75451
H 5.22631 -0.05348 4.31427
H 5.44074 1.68628 4.09790
H 5.09559 0.65890 2.69907
C 2.90639 2.27251 3.13880
H 3.06952 2.09716 2.07417
H 3.46898 3.16318 3.43345
H 1.84391 2.47762 3.29396
C -5.87374 2.28423 0.97290
C -6.19729 3.73994 1.35896
H -5.67367 4.04877 2.26785
H -7.26947 3.83051 1.55120
H -5.94693 4.44149 0.55837
C -6.69059 1.94125 -0.29481
H -6.39226 2.57924 -1.13144
H -7.75663 2.10402 -0.10799
H -6.55357 0.90307 -0.59332
C -6.31439 1.37772 2.14642
H -6.13516 0.32470 1.93193
H -7.38322 1.50879 2.34198
H -5.76887 1.63539 3.05843
C 3.56795 3.75404 -1.57934
C 3.72848 3.73961 -3.11775
H 2.89180 4.25223 -3.59918
H 3.77626 2.73025 -3.52021
H 4.65188 4.25548 -3.39949
C 3.65734 5.22802 -1.13299
H 4.63428 5.62696 -1.41774
H 3.56166 5.33562 -0.04923
H 2.89851 5.85156 -1.61346
C 4.74460 3.00550 -0.90928
H 4.76131 1.95188 -1.18011
H 4.67241 3.07672 0.17963
H 5.69526 3.45529 -1.21301
C 3.24304 -1.91769 -2.91145
H 3.37067 -1.72815 -1.84443
H 3.91926 -2.72629 -3.20357
H 2.21795 -2.25829 -3.07923
@end
Output file:
!========================================================================================================================!
! !
! VELOXCHEM !
! AN ELECTRONIC STRUCTURE CODE !
! !
! Copyright (C) 2018-2022 VeloxChem developers. !
! All rights reserved. !
!========================================================================================================================!
! VeloxChem execution started on 4 compute nodes at Wed Nov 9 20:32:41 2022. !
!========================================================================================================================!
* Info * Using 32 OpenMP threads per compute node.
* Info * Reading input file ecd-benchmark.inp...
* Info * @jobs
* Info * task: response
* Info * @end
* Info * @method_settings
* Info * xcfun: b3lyp
* Info * basis: def2-svp
* Info * @end
* Info * @response
* Info * property: ecd
* Info * nstates: 20
* Info * @end
Molecular Geometry (Angstroms)
================================
Atom Coordinate X Coordinate Y Coordinate Z
O 2.859830000000 0.913840000000 -2.066480000000
O 2.917660000000 -0.599670000000 2.311580000000
O 1.610810000000 0.797750000000 -3.952880000000
O -4.582160000000 -0.301470000000 0.129760000000
O 1.622100000000 -0.618590000000 4.169840000000
N -1.110480000000 3.888010000000 0.356830000000
N -0.630920000000 -4.035940000000 -0.155860000000
C 5.007790000000 -0.214190000000 -3.501110000000
H 5.249720000000 0.697450000000 -4.054130000000
H 5.687710000000 -1.000350000000 -3.841640000000
H 5.197640000000 -0.033890000000 -2.442880000000
C 3.552670000000 -0.655410000000 -3.748570000000
C 2.557850000000 0.428710000000 -3.314780000000
C 1.920550000000 1.745310000000 -1.420780000000
C 0.740770000000 1.146960000000 -1.011690000000
H 0.576220000000 0.104090000000 -1.240980000000
C -0.226390000000 1.900650000000 -0.342530000000
C -1.571990000000 1.653260000000 0.125410000000
C -2.458680000000 0.552500000000 0.183470000000
C -2.372320000000 -0.887290000000 0.019860000000
C -1.357110000000 -1.870910000000 0.061950000000
C 0.006060000000 -1.953070000000 0.536260000000
C 0.865860000000 -1.086380000000 1.214040000000
H 0.575790000000 -0.068420000000 1.430140000000
C 2.096780000000 -1.541220000000 1.655650000000
C 2.529700000000 -0.141290000000 3.546600000000
C 3.370210000000 1.064490000000 3.985360000000
C 3.100100000000 1.332080000000 5.474000000000
H 2.037070000000 1.490930000000 5.659020000000
H 3.649370000000 2.221450000000 5.795070000000
H 3.420320000000 0.489840000000 6.092020000000
C 3.335370000000 -0.948410000000 -5.241020000000
H 2.304410000000 -1.244490000000 -5.438640000000
H 3.999920000000 -1.756340000000 -5.559390000000
H 3.548470000000 -0.068160000000 -5.852170000000
C 2.227490000000 3.105590000000 -1.169860000000
C 1.238600000000 3.861350000000 -0.533040000000
H 1.400640000000 4.913440000000 -0.356160000000
C 0.024440000000 3.283880000000 -0.161810000000
C -1.281590000000 5.301800000000 0.661530000000
H -0.290640000000 5.722590000000 0.848500000000
H -1.830860000000 5.378120000000 1.605160000000
C -2.004630000000 6.116770000000 -0.424330000000
H -2.995210000000 5.684580000000 -0.594350000000
H -2.171360000000 7.121530000000 -0.018450000000
C -1.253130000000 6.212720000000 -1.753830000000
H -0.281960000000 6.701120000000 -1.628180000000
H -1.825090000000 6.797200000000 -2.478980000000
H -1.077700000000 5.225510000000 -2.186780000000
C -2.102420000000 2.917520000000 0.478840000000
C -3.451090000000 3.123160000000 0.798780000000
H -3.786520000000 4.112510000000 1.071360000000
C -4.373480000000 2.081880000000 0.701120000000
C -3.827590000000 0.832320000000 0.347480000000
C -3.699940000000 -1.334780000000 -0.106830000000
C 2.562970000000 -2.859180000000 1.427300000000
C 3.958920000000 -3.345620000000 1.874110000000
C 4.225600000000 -4.804720000000 1.450330000000
H 5.233570000000 -5.087570000000 1.764350000000
H 4.171080000000 -4.934000000000 0.366090000000
H 3.529390000000 -5.504740000000 1.920230000000
C 5.057640000000 -2.474690000000 1.219820000000
H 4.948670000000 -1.423490000000 1.478730000000
H 5.018200000000 -2.563890000000 0.130490000000
H 6.046270000000 -2.810510000000 1.548780000000
C 4.081590000000 -3.295260000000 3.415320000000
H 4.011330000000 -2.281700000000 3.803880000000
H 5.048680000000 -3.704660000000 3.724000000000
H 3.294340000000 -3.889330000000 3.886350000000
C 1.684780000000 -3.727690000000 0.771070000000
H 1.979360000000 -4.750160000000 0.591350000000
C 0.419530000000 -3.298250000000 0.370960000000
C -0.670500000000 -5.480910000000 -0.329960000000
H -1.583050000000 -5.858560000000 0.143230000000
H 0.165940000000 -5.906620000000 0.228580000000
C -0.613070000000 -5.942180000000 -1.794290000000
H -1.457480000000 -5.508770000000 -2.339430000000
H -0.762010000000 -7.028140000000 -1.804410000000
C 0.694960000000 -5.588700000000 -2.504520000000
H 0.864700000000 -4.509550000000 -2.505240000000
H 0.677940000000 -5.924400000000 -3.544380000000
H 1.552560000000 -6.062620000000 -2.016780000000
C -1.733730000000 -3.192310000000 -0.278060000000
C -3.054930000000 -3.565670000000 -0.557990000000
H -3.273150000000 -4.590580000000 -0.818090000000
C -4.096450000000 -2.645960000000 -0.435300000000
C -5.567640000000 -3.035690000000 -0.657510000000
C -6.379780000000 -2.787140000000 0.635030000000
H -5.976860000000 -3.375640000000 1.464010000000
H -7.422430000000 -3.083750000000 0.484140000000
H -6.364620000000 -1.737520000000 0.924330000000
C -6.155420000000 -2.200300000000 -1.819310000000
H -6.101830000000 -1.131460000000 -1.614930000000
H -7.205390000000 -2.464730000000 -1.978900000000
H -5.611910000000 -2.395470000000 -2.747920000000
C -5.719410000000 -4.523440000000 -1.026790000000
H -5.191330000000 -4.771950000000 -1.951450000000
H -6.777610000000 -4.748430000000 -1.182710000000
H -5.357280000000 -5.181670000000 -0.232220000000
C 4.872960000000 0.816760000000 3.754510000000
H 5.226310000000 -0.053480000000 4.314270000000
H 5.440740000000 1.686280000000 4.097900000000
H 5.095590000000 0.658900000000 2.699070000000
C 2.906390000000 2.272510000000 3.138800000000
H 3.069520000000 2.097160000000 2.074170000000
H 3.468980000000 3.163180000000 3.433450000000
H 1.843910000000 2.477620000000 3.293960000000
C -5.873740000000 2.284230000000 0.972900000000
C -6.197290000000 3.739940000000 1.358960000000
H -5.673670000000 4.048770000000 2.267850000000
H -7.269470000000 3.830510000000 1.551200000000
H -5.946930000000 4.441490000000 0.558370000000
C -6.690590000000 1.941250000000 -0.294810000000
H -6.392260000000 2.579240000000 -1.131440000000
H -7.756630000000 2.104020000000 -0.107990000000
H -6.553570000000 0.903070000000 -0.593320000000
C -6.314390000000 1.377720000000 2.146420000000
H -6.135160000000 0.324700000000 1.931930000000
H -7.383220000000 1.508790000000 2.341980000000
H -5.768870000000 1.635390000000 3.058430000000
C 3.567950000000 3.754040000000 -1.579340000000
C 3.728480000000 3.739610000000 -3.117750000000
H 2.891800000000 4.252230000000 -3.599180000000
H 3.776260000000 2.730250000000 -3.520210000000
H 4.651880000000 4.255480000000 -3.399490000000
C 3.657340000000 5.228020000000 -1.132990000000
H 4.634280000000 5.626960000000 -1.417740000000
H 3.561660000000 5.335620000000 -0.049230000000
H 2.898510000000 5.851560000000 -1.613460000000
C 4.744600000000 3.005500000000 -0.909280000000
H 4.761310000000 1.951880000000 -1.180110000000
H 4.672410000000 3.076720000000 0.179630000000
H 5.695260000000 3.455290000000 -1.213010000000
C 3.243040000000 -1.917690000000 -2.911450000000
H 3.370670000000 -1.728150000000 -1.844430000000
H 3.919260000000 -2.726290000000 -3.203570000000
H 2.217950000000 -2.258290000000 -3.079230000000
Molecular charge : 0
Spin multiplicity : 1
Number of atoms : 137
Number of alpha electrons : 232
Number of beta electrons : 232
* Info * Reading basis set from file: /proj/panor/users/x_lixin/gitlab/VeloxChemMP/venv/lib/python3.8/site-packages/veloxchem/basis/DEF2-SVP
Molecular Basis (Atomic Basis)
================================
Basis: DEF2-SVP
Atom Contracted GTOs Primitive GTOs
O (3S,2P,1D) (7S,4P,1D)
H (2S,1P) (4S,1P)
C (3S,2P,1D) (7S,4P,1D)
N (3S,2P,1D) (7S,4P,1D)
Contracted Basis Functions : 1252
Primitive Basis Functions : 2030
Self Consistent Field Driver Setup
====================================
Wave Function Model : Spin-Restricted Kohn-Sham
Initial Guess Model : Superposition of Atomic Densities
Convergence Accelerator : Two Level Direct Inversion of Iterative Subspace
Max. Number of Iterations : 50
Max. Number of Error Vectors : 10
Convergence Threshold : 1.0e-06
ERI Screening Scheme : Cauchy Schwarz + Density
ERI Screening Mode : Dynamic
ERI Screening Threshold : 1.0e-12
Linear Dependence Threshold : 1.0e-06
Exchange-Correlation Functional : B3LYP
Molecular Grid Level : 4
* Info * Nuclear repulsion energy: 10340.6482081688 a.u.
* Info * Molecular grid with 1558984 points generated in 2.52 sec.
* Info * Overlap matrix computed in 0.01 sec.
* Info * Kinetic energy matrix computed in 0.01 sec.
* Info * Nuclear potential matrix computed in 0.39 sec.
* Info * Orthogonalization matrix computed in 0.24 sec.
* Info * SAD initial guess computed in 0.04 sec.
* Info * Starting Reduced Basis SCF calculation...
* Info * ...done. SCF energy in reduced basis set: -2643.778886664923 a.u. Time: 32.95 sec.
* Info * Overlap matrix computed in 0.01 sec.
* Info * Kinetic energy matrix computed in 0.01 sec.
* Info * Nuclear potential matrix computed in 0.39 sec.
* Info * Orthogonalization matrix computed in 0.29 sec.
Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change
--------------------------------------------------------------------------------------------
1 -2662.242575977716 0.0000000000 0.92638287 0.03265315 0.00000000
2 -2662.226028248542 0.0165477292 1.02213918 0.02906963 0.94002206
3 -2662.338901683494 -0.1128734350 0.31423891 0.00774929 0.52847674
4 -2662.347949700810 -0.0090480173 0.10014039 0.00202751 0.17287238
5 -2662.348971905070 -0.0010222043 0.03417167 0.00052653 0.06063523
6 -2662.349100914202 -0.0001290091 0.00858497 0.00011362 0.02036779
7 -2662.349108127131 -0.0000072129 0.00460381 0.00007065 0.00596992
8 -2662.349110477306 -0.0000023502 0.00121290 0.00002151 0.00247467
9 -2662.349110638947 -0.0000001616 0.00042706 0.00000581 0.00077898
10 -2662.349110659790 -0.0000000208 0.00013542 0.00000164 0.00025880
11 -2662.349110661773 -0.0000000020 0.00005981 0.00000089 0.00009203
12 -2662.349110662193 -0.0000000004 0.00002265 0.00000037 0.00003744
13 -2662.349110662259 -0.0000000001 0.00000686 0.00000011 0.00001432
14 -2662.349110662257 0.0000000000 0.00000318 0.00000007 0.00000507
15 -2662.349110662266 -0.0000000000 0.00000183 0.00000004 0.00000227
16 -2662.349110662264 0.0000000000 0.00000046 0.00000001 0.00000089
* Info * Checkpoint written to file: ecd-benchmark.scf.h5
* Info * SCF tensors written to file: ecd-benchmark.scf.tensors.h5
*** SCF converged in 16 iterations. Time: 455.52 sec.
Spin-Restricted Kohn-Sham:
--------------------------
Total Energy : -2662.3491106623 a.u.
Electronic Energy : -13002.9973188311 a.u.
Nuclear Repulsion Energy : 10340.6482081688 a.u.
------------------------------------
Gradient Norm : 0.0000004636 a.u.
Ground State Information
------------------------
Charge of Molecule : 0.0
Multiplicity (2S+1) : 1.0
Magnetic Quantum Number (M_S) : 0.0
Spin Restricted Orbitals
------------------------
Molecular Orbital No. 228:
--------------------------
Occupation: 2.000 Energy: -0.23864 a.u.
( 54 C 1p0 : 0.17) ( 55 C 1p0 : -0.17) ( 84 C 1p0 : 0.15)
Molecular Orbital No. 229:
--------------------------
Occupation: 2.000 Energy: -0.21366 a.u.
( 18 C 1p0 : -0.19) ( 21 C 1p0 : 0.19) ( 36 C 1p0 : -0.15)
( 50 C 1p0 : -0.15)
Molecular Orbital No. 230:
--------------------------
Occupation: 2.000 Energy: -0.21184 a.u.
( 14 C 1p0 : -0.16) ( 25 C 1p0 : -0.17) ( 39 C 1p0 : 0.16)
( 72 C 1p0 : 0.17) ( 86 C 1p0 : 0.16)
Molecular Orbital No. 231:
--------------------------
Occupation: 2.000 Energy: -0.19103 a.u.
( 7 N 1p0 : -0.24) ( 7 N 2p0 : 0.21) ( 20 C 1p0 : 0.17)
( 25 C 1p0 : 0.15) ( 51 C 1p0 : 0.16) ( 55 C 1p0 : 0.21)
( 55 C 2p0 : 0.15) ( 84 C 1p0 : -0.20) ( 84 C 2p0 : -0.16)
Molecular Orbital No. 232:
--------------------------
Occupation: 2.000 Energy: -0.19042 a.u.
( 4 O 1p0 : -0.18) ( 4 O 2p0 : -0.15) ( 6 N 1p0 : -0.24)
( 6 N 2p0 : 0.21) ( 21 C 1p0 : -0.17) ( 54 C 1p0 : 0.19)
Molecular Orbital No. 233:
--------------------------
Occupation: 0.000 Energy: -0.05120 a.u.
( 18 C 1p0 : -0.16) ( 18 C 2p0 : -0.18) ( 19 C 1p0 : 0.16)
( 19 C 2p0 : 0.18) ( 20 C 1p0 : 0.17) ( 20 C 2p0 : 0.19)
( 21 C 1p0 : -0.17) ( 21 C 2p0 : -0.19) ( 51 C 1p0 : 0.20)
( 51 C 2p0 : 0.24) ( 53 C 1p0 : -0.17) ( 53 C 2p0 : -0.21)
( 84 C 1p0 : 0.20) ( 84 C 2p0 : 0.25) ( 86 C 1p0 : -0.18)
( 86 C 2p0 : -0.22)
Molecular Orbital No. 234:
--------------------------
Occupation: 0.000 Energy: -0.02578 a.u.
( 15 C 1p0 : -0.17) ( 15 C 2p0 : -0.22) ( 23 C 1p0 : 0.17)
( 23 C 2p0 : 0.22) ( 36 C 1p0 : 0.16) ( 36 C 2p0 : 0.18)
( 37 C 1p0 : -0.17) ( 37 C 2p0 : -0.22) ( 53 C 1p0 : 0.17)
( 53 C 2p0 : 0.18) ( 56 C 1p0 : -0.15) ( 56 C 2p0 : -0.16)
( 70 C 1p0 : 0.16) ( 70 C 2p0 : 0.23) ( 86 C 1p0 : -0.17)
( 86 C 2p0 : -0.18)
Molecular Orbital No. 235:
--------------------------
Occupation: 0.000 Energy: -0.00042 a.u.
( 8 C 3s : 0.17) ( 13 C 1p+1: -0.15) ( 13 C 1p-1: -0.20)
( 13 C 2p-1: -0.16) ( 14 C 1p0 : -0.17) ( 14 C 2p-1: 0.15)
( 14 C 2p0 : -0.22) ( 25 C 1p0 : 0.16) ( 25 C 2p0 : 0.20)
( 26 C 1p+1: -0.15) ( 26 C 1p-1: 0.16) ( 39 C 1p0 : -0.19)
( 39 C 2p0 : -0.22) ( 62 C 3s : -0.19) ( 66 C 3s : 0.17)
( 72 C 1p0 : 0.18) ( 72 C 2p0 : 0.20) ( 104 C 3s : -0.19)
( 122 C 3s : 0.19) ( 130 C 3s : -0.19) ( 134 C 3s : -0.23)
( 136 H 2s : 0.15)
Molecular Orbital No. 236:
--------------------------
Occupation: 0.000 Energy: 0.00417 a.u.
( 8 C 3s : -0.16) ( 13 C 1p-1: 0.17) ( 15 C 1p0 : -0.15)
( 15 C 2p0 : -0.18) ( 17 C 3s : 0.18) ( 18 C 2p+1: -0.24)
( 19 C 2p-1: -0.27) ( 20 C 2p-1: -0.24) ( 21 C 2p+1: 0.23)
( 22 C 3s : -0.17) ( 23 C 1p0 : -0.16) ( 23 C 2p0 : -0.19)
( 25 C 2p0 : 0.16) ( 26 C 1p+1: -0.17) ( 26 C 1p-1: 0.17)
( 37 C 2p0 : -0.19) ( 50 C 2p0 : -0.17) ( 70 C 2p0 : -0.21)
( 72 C 2p0 : 0.16) ( 83 C 2p0 : -0.17) ( 100 C 3s : 0.18)
( 104 C 3s : -0.23) ( 134 C 3s : 0.20)
Molecular Orbital No. 237:
--------------------------
Occupation: 0.000 Energy: 0.00828 a.u.
( 8 C 3s : 0.21) ( 13 C 1p+1: -0.15) ( 13 C 1p-1: -0.20)
( 13 C 2p+1: -0.16) ( 13 C 2p-1: -0.15) ( 26 C 1p+1: 0.17)
( 26 C 1p-1: -0.17) ( 26 C 2p+1: 0.17) ( 36 C 2p0 : 0.18)
( 50 C 2p0 : -0.16) ( 51 C 2p0 : 0.16) ( 54 C 2p0 : -0.15)
( 56 C 2p0 : 0.17) ( 83 C 2p0 : -0.15) ( 84 C 2p0 : 0.15)
( 100 C 3s : -0.21) ( 104 C 3s : 0.24) ( 134 C 3s : -0.24)
( 136 H 2s : 0.15)
Ground State Dipole Moment
----------------------------
X : 0.308184 a.u. 0.783327 Debye
Y : 0.064665 a.u. 0.164362 Debye
Z : -0.090140 a.u. -0.229112 Debye
Total : 0.327543 a.u. 0.832531 Debye
Linear Response EigenSolver Setup
===================================
Number of States : 20
Max. Number of Iterations : 150
Convergence Threshold : 1.0e-04
ERI Screening Scheme : Cauchy Schwarz + Density
ERI Screening Threshold : 1.0e-12
Exchange-Correlation Functional : B3LYP
Molecular Grid Level : 4
* Info * Molecular grid with 1558984 points generated in 2.52 sec.
* Info * Processing Fock builds... (batch size: 40)
* Info * batch 1/1
* Info * 20 gerade trial vectors in reduced space
* Info * 20 ungerade trial vectors in reduced space
* Info * 56.80 MB of memory used for subspace procedure on the master node
* Info * 391.98 GB of memory available for the solver on the master node
*** Iteration: 1 * Residuals (Max,Min): 4.17e-01 and 8.84e-02
Excitation 1 : 0.13033266 Residual Norm: 0.19613854
Excitation 2 : 0.13320099 Residual Norm: 0.22392055
Excitation 3 : 0.14347647 Residual Norm: 0.11870081
Excitation 4 : 0.14925556 Residual Norm: 0.16248920
Excitation 5 : 0.15945472 Residual Norm: 0.31060978
Excitation 6 : 0.16086205 Residual Norm: 0.19162686
Excitation 7 : 0.16942790 Residual Norm: 0.15886175
Excitation 8 : 0.17285311 Residual Norm: 0.18135310
Excitation 9 : 0.17340954 Residual Norm: 0.20762713
Excitation 10 : 0.17681249 Residual Norm: 0.17945445
Excitation 11 : 0.17995680 Residual Norm: 0.08841273
Excitation 12 : 0.18112263 Residual Norm: 0.11382604
Excitation 13 : 0.18279847 Residual Norm: 0.15998199
Excitation 14 : 0.18873528 Residual Norm: 0.15212015
Excitation 15 : 0.19604375 Residual Norm: 0.33349769
Excitation 16 : 0.19988548 Residual Norm: 0.33961500
Excitation 17 : 0.20736174 Residual Norm: 0.31056260
Excitation 18 : 0.20907844 Residual Norm: 0.32327910
Excitation 19 : 0.21337144 Residual Norm: 0.39527896
Excitation 20 : 0.21709980 Residual Norm: 0.41732457
* Info * Processing Fock builds... (batch size: 40)
* Info * batch 1/1
* Info * 40 gerade trial vectors in reduced space
* Info * 40 ungerade trial vectors in reduced space
* Info * 94.66 MB of memory used for subspace procedure on the master node
* Info * 391.79 GB of memory available for the solver on the master node
*** Iteration: 2 * Residuals (Max,Min): 1.72e-01 and 2.93e-02
Excitation 1 : 0.12160922 Residual Norm: 0.04923387
Excitation 2 : 0.12235354 Residual Norm: 0.04830939
Excitation 3 : 0.14108655 Residual Norm: 0.02927080
Excitation 4 : 0.14366434 Residual Norm: 0.04684290
Excitation 5 : 0.14483891 Residual Norm: 0.03135435
Excitation 6 : 0.14837241 Residual Norm: 0.05635861
Excitation 7 : 0.16562054 Residual Norm: 0.04165709
Excitation 8 : 0.16714102 Residual Norm: 0.04563057
Excitation 9 : 0.16741056 Residual Norm: 0.04806691
Excitation 10 : 0.17240281 Residual Norm: 0.03942706
Excitation 11 : 0.17465187 Residual Norm: 0.04615649
Excitation 12 : 0.17732385 Residual Norm: 0.05793698
Excitation 13 : 0.17828199 Residual Norm: 0.05449660
Excitation 14 : 0.17985246 Residual Norm: 0.06121538
Excitation 15 : 0.18309612 Residual Norm: 0.06239554
Excitation 16 : 0.18529496 Residual Norm: 0.06484046
Excitation 17 : 0.18986076 Residual Norm: 0.05448292
Excitation 18 : 0.19234592 Residual Norm: 0.06445423
Excitation 19 : 0.19352345 Residual Norm: 0.17196434
Excitation 20 : 0.19457679 Residual Norm: 0.13861418
* Info * Processing Fock builds... (batch size: 40)
* Info * batch 1/1
* Info * 60 gerade trial vectors in reduced space
* Info * 60 ungerade trial vectors in reduced space
* Info * 132.52 MB of memory used for subspace procedure on the master node
* Info * 391.68 GB of memory available for the solver on the master node
*** Iteration: 3 * Residuals (Max,Min): 5.22e-02 and 1.00e-02
Excitation 1 : 0.12110998 Residual Norm: 0.01583366
Excitation 2 : 0.12187471 Residual Norm: 0.01280313
Excitation 3 : 0.14084117 Residual Norm: 0.01003671
Excitation 4 : 0.14304447 Residual Norm: 0.01725390
Excitation 5 : 0.14457468 Residual Norm: 0.01105887
Excitation 6 : 0.14763306 Residual Norm: 0.02396478
Excitation 7 : 0.16484555 Residual Norm: 0.02266424
Excitation 8 : 0.16649337 Residual Norm: 0.02047214
Excitation 9 : 0.16680486 Residual Norm: 0.01641009
Excitation 10 : 0.17173446 Residual Norm: 0.01803541
Excitation 11 : 0.17396045 Residual Norm: 0.01941097
Excitation 12 : 0.17655273 Residual Norm: 0.01961186
Excitation 13 : 0.17711393 Residual Norm: 0.02802955
Excitation 14 : 0.17885719 Residual Norm: 0.02941240
Excitation 15 : 0.18212395 Residual Norm: 0.02325323
Excitation 16 : 0.18312916 Residual Norm: 0.04769070
Excitation 17 : 0.18705386 Residual Norm: 0.05216528
Excitation 18 : 0.18867704 Residual Norm: 0.03357612
Excitation 19 : 0.19109590 Residual Norm: 0.04596829
Excitation 20 : 0.19182244 Residual Norm: 0.02204692
* Info * Processing Fock builds... (batch size: 40)
* Info * batch 1/1
* Info * 80 gerade trial vectors in reduced space
* Info * 80 ungerade trial vectors in reduced space
* Info * 170.38 MB of memory used for subspace procedure on the master node
* Info * 391.62 GB of memory available for the solver on the master node
*** Iteration: 4 * Residuals (Max,Min): 3.51e-02 and 3.54e-03
Excitation 1 : 0.12105119 Residual Norm: 0.00462055
Excitation 2 : 0.12182749 Residual Norm: 0.00378566
Excitation 3 : 0.14081529 Residual Norm: 0.00353598
Excitation 4 : 0.14296513 Residual Norm: 0.00586438
Excitation 5 : 0.14454075 Residual Norm: 0.00361273
Excitation 6 : 0.14748550 Residual Norm: 0.00723494
Excitation 7 : 0.16468271 Residual Norm: 0.00817131
Excitation 8 : 0.16637815 Residual Norm: 0.00751213
Excitation 9 : 0.16669807 Residual Norm: 0.00630764
Excitation 10 : 0.17161972 Residual Norm: 0.00761473
Excitation 11 : 0.17385746 Residual Norm: 0.00790401
Excitation 12 : 0.17641975 Residual Norm: 0.00752459
Excitation 13 : 0.17679160 Residual Norm: 0.01329193
Excitation 14 : 0.17864550 Residual Norm: 0.00920918
Excitation 15 : 0.18196125 Residual Norm: 0.01075848
Excitation 16 : 0.18210665 Residual Norm: 0.02146274
Excitation 17 : 0.18613490 Residual Norm: 0.01841145
Excitation 18 : 0.18828820 Residual Norm: 0.01671084
Excitation 19 : 0.18966636 Residual Norm: 0.03514442
Excitation 20 : 0.19153276 Residual Norm: 0.00978198
* Info * Processing Fock builds... (batch size: 40)
* Info * batch 1/1
* Info * 100 gerade trial vectors in reduced space
* Info * 100 ungerade trial vectors in reduced space
* Info * 208.25 MB of memory used for subspace procedure on the master node
* Info * 391.56 GB of memory available for the solver on the master node
*** Iteration: 5 * Residuals (Max,Min): 2.34e-02 and 8.46e-04
Excitation 1 : 0.12104734 Residual Norm: 0.00120012
Excitation 2 : 0.12182489 Residual Norm: 0.00103561
Excitation 3 : 0.14081334 Residual Norm: 0.00084626
Excitation 4 : 0.14295871 Residual Norm: 0.00194089
Excitation 5 : 0.14453748 Residual Norm: 0.00093716
Excitation 6 : 0.14747427 Residual Norm: 0.00225384
Excitation 7 : 0.16466573 Residual Norm: 0.00269901
Excitation 8 : 0.16636631 Residual Norm: 0.00232648
Excitation 9 : 0.16668836 Residual Norm: 0.00261626
Excitation 10 : 0.17160051 Residual Norm: 0.00299483
Excitation 11 : 0.17384023 Residual Norm: 0.00307246
Excitation 12 : 0.17640570 Residual Norm: 0.00287375
Excitation 13 : 0.17673281 Residual Norm: 0.00515117
Excitation 14 : 0.17862012 Residual Norm: 0.00350815
Excitation 15 : 0.18187683 Residual Norm: 0.00819055
Excitation 16 : 0.18197389 Residual Norm: 0.00505157
Excitation 17 : 0.18598132 Residual Norm: 0.00791368
Excitation 18 : 0.18817922 Residual Norm: 0.00954742
Excitation 19 : 0.18891624 Residual Norm: 0.02339161
Excitation 20 : 0.19148178 Residual Norm: 0.00659184
* Info * Processing Fock builds... (batch size: 40)
* Info * batch 1/1
* Info * 120 gerade trial vectors in reduced space
* Info * 120 ungerade trial vectors in reduced space
* Info * 246.11 MB of memory used for subspace procedure on the master node
* Info * 393.74 GB of memory available for the solver on the master node
*** Iteration: 6 * Residuals (Max,Min): 9.03e-03 and 2.37e-04
Excitation 1 : 0.12104708 Residual Norm: 0.00028887
Excitation 2 : 0.12182469 Residual Norm: 0.00023679
Excitation 3 : 0.14081321 Residual Norm: 0.00026049
Excitation 4 : 0.14295802 Residual Norm: 0.00044913
Excitation 5 : 0.14453729 Residual Norm: 0.00028239
Excitation 6 : 0.14747323 Residual Norm: 0.00068851
Excitation 7 : 0.16466415 Residual Norm: 0.00083148
Excitation 8 : 0.16636510 Residual Norm: 0.00070186
Excitation 9 : 0.16668686 Residual Norm: 0.00079593
Excitation 10 : 0.17159828 Residual Norm: 0.00097736
Excitation 11 : 0.17383776 Residual Norm: 0.00093133
Excitation 12 : 0.17640314 Residual Norm: 0.00126852
Excitation 13 : 0.17672554 Residual Norm: 0.00194139
Excitation 14 : 0.17861712 Residual Norm: 0.00138356
Excitation 15 : 0.18185966 Residual Norm: 0.00327673
Excitation 16 : 0.18196817 Residual Norm: 0.00182236
Excitation 17 : 0.18596447 Residual Norm: 0.00313921
Excitation 18 : 0.18815306 Residual Norm: 0.00388805
Excitation 19 : 0.18876042 Residual Norm: 0.00902828
Excitation 20 : 0.19146331 Residual Norm: 0.00455100
* Info * Processing Fock builds... (batch size: 40)
* Info * batch 1/1
* Info * 140 gerade trial vectors in reduced space
* Info * 140 ungerade trial vectors in reduced space
* Info * 283.97 MB of memory used for subspace procedure on the master node
* Info * 393.68 GB of memory available for the solver on the master node
*** Iteration: 7 * Residuals (Max,Min): 4.26e-03 and 6.59e-05
Excitation 1 : 0.12104706 Residual Norm: 0.00007394 converged
Excitation 2 : 0.12182468 Residual Norm: 0.00006593 converged
Excitation 3 : 0.14081320 Residual Norm: 0.00007725 converged
Excitation 4 : 0.14295798 Residual Norm: 0.00012069
Excitation 5 : 0.14453728 Residual Norm: 0.00007750 converged
Excitation 6 : 0.14747314 Residual Norm: 0.00020056
Excitation 7 : 0.16466402 Residual Norm: 0.00021010
Excitation 8 : 0.16636499 Residual Norm: 0.00021249
Excitation 9 : 0.16668670 Residual Norm: 0.00024658
Excitation 10 : 0.17159806 Residual Norm: 0.00032417
Excitation 11 : 0.17383753 Residual Norm: 0.00034740
Excitation 12 : 0.17640272 Residual Norm: 0.00050313
Excitation 13 : 0.17672461 Residual Norm: 0.00071376
Excitation 14 : 0.17861661 Residual Norm: 0.00049523
Excitation 15 : 0.18185711 Residual Norm: 0.00105765
Excitation 16 : 0.18196731 Residual Norm: 0.00069000
Excitation 17 : 0.18596131 Residual Norm: 0.00126685
Excitation 18 : 0.18814862 Residual Norm: 0.00160995
Excitation 19 : 0.18873263 Residual Norm: 0.00425947
Excitation 20 : 0.19145566 Residual Norm: 0.00242505
* Info * Processing Fock builds... (batch size: 32)
* Info * batch 1/1
* Info * 156 gerade trial vectors in reduced space
* Info * 156 ungerade trial vectors in reduced space
* Info * 314.26 MB of memory used for subspace procedure on the master node
* Info * 393.68 GB of memory available for the solver on the master node
*** Iteration: 8 * Residuals (Max,Min): 1.48e-03 and 3.50e-05
Excitation 1 : 0.12104706 Residual Norm: 0.00005912 converged
Excitation 2 : 0.12182468 Residual Norm: 0.00005207 converged
Excitation 3 : 0.14081320 Residual Norm: 0.00004370 converged
Excitation 4 : 0.14295798 Residual Norm: 0.00003501 converged
Excitation 5 : 0.14453728 Residual Norm: 0.00005344 converged
Excitation 6 : 0.14747313 Residual Norm: 0.00005315 converged
Excitation 7 : 0.16466401 Residual Norm: 0.00005383 converged
Excitation 8 : 0.16636498 Residual Norm: 0.00006222 converged
Excitation 9 : 0.16668669 Residual Norm: 0.00007091 converged
Excitation 10 : 0.17159804 Residual Norm: 0.00007988 converged
Excitation 11 : 0.17383750 Residual Norm: 0.00012101
Excitation 12 : 0.17640266 Residual Norm: 0.00018794
Excitation 13 : 0.17672448 Residual Norm: 0.00023439
Excitation 14 : 0.17861655 Residual Norm: 0.00017081
Excitation 15 : 0.18185684 Residual Norm: 0.00034546
Excitation 16 : 0.18196719 Residual Norm: 0.00021212
Excitation 17 : 0.18596088 Residual Norm: 0.00047638
Excitation 18 : 0.18814793 Residual Norm: 0.00066457
Excitation 19 : 0.18872753 Residual Norm: 0.00148306
Excitation 20 : 0.19145379 Residual Norm: 0.00099349
* Info * Processing Fock builds... (batch size: 20)
* Info * batch 1/1
* Info * 166 gerade trial vectors in reduced space
* Info * 166 ungerade trial vectors in reduced space
* Info * 333.19 MB of memory used for subspace procedure on the master node
* Info * 393.66 GB of memory available for the solver on the master node
*** Iteration: 9 * Residuals (Max,Min): 5.78e-04 and 2.81e-05
Excitation 1 : 0.12104706 Residual Norm: 0.00005373 converged
Excitation 2 : 0.12182468 Residual Norm: 0.00004951 converged
Excitation 3 : 0.14081320 Residual Norm: 0.00004097 converged
Excitation 4 : 0.14295798 Residual Norm: 0.00002942 converged
Excitation 5 : 0.14453728 Residual Norm: 0.00005204 converged
Excitation 6 : 0.14747313 Residual Norm: 0.00002807 converged
Excitation 7 : 0.16466401 Residual Norm: 0.00003744 converged
Excitation 8 : 0.16636498 Residual Norm: 0.00004496 converged
Excitation 9 : 0.16668669 Residual Norm: 0.00004637 converged
Excitation 10 : 0.17159803 Residual Norm: 0.00005108 converged
Excitation 11 : 0.17383750 Residual Norm: 0.00003716 converged
Excitation 12 : 0.17640265 Residual Norm: 0.00005854 converged
Excitation 13 : 0.17672447 Residual Norm: 0.00007358 converged
Excitation 14 : 0.17861654 Residual Norm: 0.00006098 converged
Excitation 15 : 0.18185681 Residual Norm: 0.00011412
Excitation 16 : 0.18196717 Residual Norm: 0.00007418 converged
Excitation 17 : 0.18596082 Residual Norm: 0.00018033
Excitation 18 : 0.18814780 Residual Norm: 0.00026941
Excitation 19 : 0.18872687 Residual Norm: 0.00057769
Excitation 20 : 0.19145348 Residual Norm: 0.00046677
* Info * Processing Fock builds... (batch size: 10)
* Info * batch 1/1
* Info * 171 gerade trial vectors in reduced space
* Info * 171 ungerade trial vectors in reduced space
* Info * 342.66 MB of memory used for subspace procedure on the master node
* Info * 393.65 GB of memory available for the solver on the master node
*** Iteration: 10 * Residuals (Max,Min): 2.64e-04 and 2.75e-05
Excitation 1 : 0.12104706 Residual Norm: 0.00005216 converged
Excitation 2 : 0.12182468 Residual Norm: 0.00004820 converged
Excitation 3 : 0.14081320 Residual Norm: 0.00004080 converged
Excitation 4 : 0.14295798 Residual Norm: 0.00002879 converged
Excitation 5 : 0.14453728 Residual Norm: 0.00005085 converged
Excitation 6 : 0.14747313 Residual Norm: 0.00002750 converged
Excitation 7 : 0.16466401 Residual Norm: 0.00003436 converged
Excitation 8 : 0.16636498 Residual Norm: 0.00004216 converged
Excitation 9 : 0.16668669 Residual Norm: 0.00004272 converged
Excitation 10 : 0.17159803 Residual Norm: 0.00004922 converged
Excitation 11 : 0.17383750 Residual Norm: 0.00003073 converged
Excitation 12 : 0.17640265 Residual Norm: 0.00004903 converged
Excitation 13 : 0.17672447 Residual Norm: 0.00005056 converged
Excitation 14 : 0.17861654 Residual Norm: 0.00003833 converged
Excitation 15 : 0.18185681 Residual Norm: 0.00004298 converged
Excitation 16 : 0.18196717 Residual Norm: 0.00005415 converged
Excitation 17 : 0.18596082 Residual Norm: 0.00006091 converged
Excitation 18 : 0.18814778 Residual Norm: 0.00009800 converged
Excitation 19 : 0.18872678 Residual Norm: 0.00018875
Excitation 20 : 0.19145341 Residual Norm: 0.00026379
* Info * Processing Fock builds... (batch size: 4)
* Info * batch 1/1
* Info * 173 gerade trial vectors in reduced space
* Info * 173 ungerade trial vectors in reduced space
* Info * 346.44 MB of memory used for subspace procedure on the master node
* Info * 393.65 GB of memory available for the solver on the master node
*** Iteration: 11 * Residuals (Max,Min): 1.17e-04 and 2.74e-05
Excitation 1 : 0.12104706 Residual Norm: 0.00005212 converged
Excitation 2 : 0.12182468 Residual Norm: 0.00004818 converged
Excitation 3 : 0.14081320 Residual Norm: 0.00004076 converged
Excitation 4 : 0.14295798 Residual Norm: 0.00002878 converged
Excitation 5 : 0.14453728 Residual Norm: 0.00005020 converged
Excitation 6 : 0.14747313 Residual Norm: 0.00002742 converged
Excitation 7 : 0.16466401 Residual Norm: 0.00003423 converged
Excitation 8 : 0.16636498 Residual Norm: 0.00004037 converged
Excitation 9 : 0.16668669 Residual Norm: 0.00004192 converged
Excitation 10 : 0.17159803 Residual Norm: 0.00004912 converged
Excitation 11 : 0.17383750 Residual Norm: 0.00003059 converged
Excitation 12 : 0.17640265 Residual Norm: 0.00004878 converged
Excitation 13 : 0.17672447 Residual Norm: 0.00004794 converged
Excitation 14 : 0.17861654 Residual Norm: 0.00003716 converged
Excitation 15 : 0.18185681 Residual Norm: 0.00004279 converged
Excitation 16 : 0.18196717 Residual Norm: 0.00005217 converged
Excitation 17 : 0.18596082 Residual Norm: 0.00005142 converged
Excitation 18 : 0.18814778 Residual Norm: 0.00009472 converged
Excitation 19 : 0.18872677 Residual Norm: 0.00007781 converged
Excitation 20 : 0.19145339 Residual Norm: 0.00011689
* Info * Processing Fock builds... (batch size: 2)
* Info * batch 1/1
* Info * 174 gerade trial vectors in reduced space
* Info * 174 ungerade trial vectors in reduced space
* Info * 348.34 MB of memory used for subspace procedure on the master node
* Info * 393.64 GB of memory available for the solver on the master node
*** Iteration: 12 * Residuals (Max,Min): 9.46e-05 and 2.74e-05
Excitation 1 : 0.12104706 Residual Norm: 0.00005199 converged
Excitation 2 : 0.12182468 Residual Norm: 0.00004825 converged
Excitation 3 : 0.14081320 Residual Norm: 0.00004076 converged
Excitation 4 : 0.14295798 Residual Norm: 0.00002878 converged
Excitation 5 : 0.14453728 Residual Norm: 0.00004969 converged
Excitation 6 : 0.14747313 Residual Norm: 0.00002739 converged
Excitation 7 : 0.16466401 Residual Norm: 0.00003413 converged
Excitation 8 : 0.16636498 Residual Norm: 0.00004031 converged
Excitation 9 : 0.16668669 Residual Norm: 0.00004192 converged
Excitation 10 : 0.17159803 Residual Norm: 0.00004912 converged
Excitation 11 : 0.17383750 Residual Norm: 0.00003058 converged
Excitation 12 : 0.17640265 Residual Norm: 0.00004846 converged
Excitation 13 : 0.17672447 Residual Norm: 0.00004792 converged
Excitation 14 : 0.17861654 Residual Norm: 0.00003715 converged
Excitation 15 : 0.18185681 Residual Norm: 0.00004239 converged
Excitation 16 : 0.18196717 Residual Norm: 0.00005216 converged
Excitation 17 : 0.18596082 Residual Norm: 0.00005112 converged
Excitation 18 : 0.18814778 Residual Norm: 0.00009461 converged
Excitation 19 : 0.18872677 Residual Norm: 0.00007415 converged
Excitation 20 : 0.19145338 Residual Norm: 0.00005861 converged
* Info * Checkpoint written to file: ecd-benchmark.rsp.h5
*** Linear response converged in 12 iterations. Time: 7492.90 sec
* Info * Response solution vectors written to file: ecd-benchmark.rsp.solutions.h5
Electric Transition Dipole Moments (dipole length, a.u.)
--------------------------------------------------------
X Y Z
Excited State S1: 1.035143 -0.336998 0.044327
Excited State S2: 0.127529 1.683542 -0.179197
Excited State S3: 0.773151 0.013847 0.012873
Excited State S4: -0.044020 -0.098343 -0.528998
Excited State S5: -0.063487 -0.818716 0.167652
Excited State S6: -1.741110 -0.066965 0.014258
Excited State S7: -0.015688 -0.333758 -0.061533
Excited State S8: 0.406881 -0.238272 0.126888
Excited State S9: -0.108239 -0.755694 0.270263
Excited State S10: 0.015712 0.414967 -0.551259
Excited State S11: 1.427443 0.022343 -0.026686
Excited State S12: 0.147740 -0.060704 -0.088970
Excited State S13: -0.017318 -0.459320 -0.634134
Excited State S14: -0.457829 -0.036271 -0.118951
Excited State S15: -0.405447 0.035586 0.361811
Excited State S16: 0.826665 0.075703 0.165087
Excited State S17: 0.048622 0.630348 -0.318267
Excited State S18: 0.705558 0.012076 0.019932
Excited State S19: -0.699622 -0.089530 -0.010895
Excited State S20: -0.101558 0.011712 0.023749
Electric Transition Dipole Moments (dipole velocity, a.u.)
----------------------------------------------------------
X Y Z
Excited State S1: 1.025578 -0.335025 0.044634
Excited State S2: 0.126796 1.673673 -0.182038
Excited State S3: 0.750473 0.011150 0.013623
Excited State S4: -0.042190 -0.128651 -0.516061
Excited State S5: -0.061025 -0.824293 0.172006
Excited State S6: -1.711012 -0.064370 0.013881
Excited State S7: -0.017762 -0.311199 -0.062383
Excited State S8: 0.373165 -0.232901 0.128696
Excited State S9: -0.097198 -0.732830 0.274192
Excited State S10: 0.014825 0.403728 -0.545118
Excited State S11: 1.416372 0.024550 -0.026639
Excited State S12: 0.164915 -0.055498 -0.087551
Excited State S13: -0.024433 -0.431542 -0.609345
Excited State S14: -0.429232 -0.030912 -0.116916
Excited State S15: -0.395097 0.015438 0.355448
Excited State S16: 0.817385 0.066528 0.161981
Excited State S17: 0.047981 0.600552 -0.315363
Excited State S18: 0.694609 0.012679 0.019765
Excited State S19: -0.678247 -0.087177 -0.011693
Excited State S20: -0.099262 0.005479 0.019690
Magnetic Transition Dipole Moments (a.u.)
-----------------------------------------
X Y Z
Excited State S1: -0.164393 0.005413 0.251393
Excited State S2: -0.080372 0.003622 -1.033917
Excited State S3: -0.006360 0.011232 0.029025
Excited State S4: 0.010611 -0.054291 -0.867530
Excited State S5: 0.027377 -0.016722 0.358730
Excited State S6: 0.098316 -0.024990 -0.004231
Excited State S7: 0.015166 -0.070214 0.277639
Excited State S8: 0.019181 -0.018495 0.386395
Excited State S9: 0.022914 -0.053748 0.978406
Excited State S10: -0.008009 -0.004069 -0.935445
Excited State S11: -0.309603 0.020507 0.001693
Excited State S12: 0.143313 0.016584 -0.054912
Excited State S13: -0.006687 0.062979 -0.677433
Excited State S14: 0.235668 0.002379 -0.144468
Excited State S15: 0.108944 0.124018 0.619367
Excited State S16: -0.233276 0.059235 0.270629
Excited State S17: -0.038655 -0.079484 -1.150627
Excited State S18: -0.117578 0.016422 0.072388
Excited State S19: 0.005794 -0.035423 0.024762
Excited State S20: 0.037021 -0.187173 0.255529
One-Photon Absorption
---------------------
Excited State S1: 0.12104706 a.u. 3.29386 eV Osc.Str. 0.0958
Excited State S2: 0.12182468 a.u. 3.31502 eV Osc.Str. 0.2341
Excited State S3: 0.14081320 a.u. 3.83172 eV Osc.Str. 0.0561
Excited State S4: 0.14295798 a.u. 3.89008 eV Osc.Str. 0.0278
Excited State S5: 0.14453728 a.u. 3.93306 eV Osc.Str. 0.0677
Excited State S6: 0.14747313 a.u. 4.01295 eV Osc.Str. 0.2985
Excited State S7: 0.16466401 a.u. 4.48074 eV Osc.Str. 0.0127
Excited State S8: 0.16636498 a.u. 4.52702 eV Osc.Str. 0.0264
Excited State S9: 0.16668669 a.u. 4.53578 eV Osc.Str. 0.0729
Excited State S10: 0.17159803 a.u. 4.66942 eV Osc.Str. 0.0545
Excited State S11: 0.17383750 a.u. 4.73036 eV Osc.Str. 0.2363
Excited State S12: 0.17640265 a.u. 4.80016 eV Osc.Str. 0.0039
Excited State S13: 0.17672447 a.u. 4.80892 eV Osc.Str. 0.0723
Excited State S14: 0.17861654 a.u. 4.86040 eV Osc.Str. 0.0268
Excited State S15: 0.18185681 a.u. 4.94858 eV Osc.Str. 0.0360
Excited State S16: 0.18196717 a.u. 4.95158 eV Osc.Str. 0.0869
Excited State S17: 0.18596082 a.u. 5.06025 eV Osc.Str. 0.0621
Excited State S18: 0.18814778 a.u. 5.11976 eV Osc.Str. 0.0625
Excited State S19: 0.18872677 a.u. 5.13552 eV Osc.Str. 0.0626
Excited State S20: 0.19145338 a.u. 5.20971 eV Osc.Str. 0.0014
Electronic Circular Dichroism
-----------------------------
Excited State S1: Rot.Str. -0.159190 a.u. -75.0492 [10**(-40) cgs]
Excited State S2: Rot.Str. 0.184083 a.u. 86.7846 [10**(-40) cgs]
Excited State S3: Rot.Str. -0.004252 a.u. -2.0048 [10**(-40) cgs]
Excited State S4: Rot.Str. 0.454235 a.u. 214.1463 [10**(-40) cgs]
Excited State S5: Rot.Str. 0.073817 a.u. 34.8004 [10**(-40) cgs]
Excited State S6: Rot.Str. -0.166670 a.u. -78.5756 [10**(-40) cgs]
Excited State S7: Rot.Str. 0.004261 a.u. 2.0089 [10**(-40) cgs]
Excited State S8: Rot.Str. 0.061193 a.u. 28.8489 [10**(-40) cgs]
Excited State S9: Rot.Str. 0.305432 a.u. 143.9942 [10**(-40) cgs]
Excited State S10: Rot.Str. 0.508167 a.u. 239.5720 [10**(-40) cgs]
Excited State S11: Rot.Str. -0.438055 a.u. -206.5183 [10**(-40) cgs]
Excited State S12: Rot.Str. 0.027522 a.u. 12.9749 [10**(-40) cgs]
Excited State S13: Rot.Str. 0.385776 a.u. 181.8716 [10**(-40) cgs]
Excited State S14: Rot.Str. -0.084339 a.u. -39.7612 [10**(-40) cgs]
Excited State S15: Rot.Str. 0.179024 a.u. 84.3998 [10**(-40) cgs]
Excited State S16: Rot.Str. -0.142899 a.u. -67.3687 [10**(-40) cgs]
Excited State S17: Rot.Str. 0.313276 a.u. 147.6918 [10**(-40) cgs]
Excited State S18: Rot.Str. -0.080032 a.u. -37.7305 [10**(-40) cgs]
Excited State S19: Rot.Str. -0.001131 a.u. -0.5333 [10**(-40) cgs]
Excited State S20: Rot.Str. 0.000331 a.u. 0.1561 [10**(-40) cgs]
Character of excitations:
Excited state 1
---------------
HOMO -> LUMO 0.9598
Excited state 2
---------------
HOMO-1 -> LUMO 0.9687
Excited state 3
---------------
HOMO-2 -> LUMO 0.8935
HOMO-1 -> LUMO+1 0.3826
Excited state 4
---------------
HOMO-3 -> LUMO 0.8053
HOMO -> LUMO+1 -0.5091
Excited state 5
---------------
HOMO -> LUMO+1 -0.7608
HOMO-3 -> LUMO -0.5628
HOMO-1 -> LUMO+1 -0.2980
Excited state 6
---------------
HOMO-1 -> LUMO+1 0.8135
HOMO-2 -> LUMO -0.3800
HOMO -> LUMO+1 -0.2867
Excited state 7
---------------
HOMO-2 -> LUMO+1 -0.7513
HOMO -> LUMO+2 0.5590
HOMO-1 -> LUMO+2 0.2059
Excited state 8
---------------
HOMO-3 -> LUMO+1 -0.7150
HOMO-1 -> LUMO+2 -0.4344
HOMO-4 -> LUMO 0.2997
HOMO -> LUMO+2 0.2704
HOMO -> LUMO+3 -0.2320
Excited state 9
---------------
HOMO-4 -> LUMO 0.8538
HOMO-3 -> LUMO+1 0.2929
HOMO-2 -> LUMO+1 0.2179
HOMO-1 -> LUMO+2 0.2174
HOMO-1 -> LUMO+3 0.2078
Excited state 10
----------------
HOMO -> LUMO+2 -0.6463
HOMO-2 -> LUMO+1 -0.5091
HOMO-1 -> LUMO+2 -0.2989
HOMO-1 -> LUMO+3 0.2589
HOMO-1 -> LUMO+4 0.2569
Excited state 11
----------------
HOMO-1 -> LUMO+2 0.5571
HOMO-3 -> LUMO+1 -0.4949
HOMO -> LUMO+3 0.3969
HOMO-5 -> LUMO -0.2479
HOMO -> LUMO+2 -0.2425
Excited state 12
----------------
HOMO -> LUMO+3 0.7902
HOMO-1 -> LUMO+2 -0.4957
Excited state 13
----------------
HOMO-1 -> LUMO+3 -0.8282
HOMO-1 -> LUMO+4 0.2440
HOMO -> LUMO+3 0.2352
HOMO -> LUMO+4 -0.2214
Excited state 14
----------------
HOMO -> LUMO+4 0.8248
HOMO-1 -> LUMO+4 0.3562
HOMO-1 -> LUMO+5 -0.2095
Excited state 15
----------------
HOMO-1 -> LUMO+4 0.7306
HOMO-5 -> LUMO -0.3521
HOMO -> LUMO+4 -0.3190
HOMO -> LUMO+2 0.2241
Excited state 16
----------------
HOMO-5 -> LUMO 0.8519
HOMO-1 -> LUMO+4 0.3388
Excited state 17
----------------
HOMO -> LUMO+5 0.8725
HOMO-1 -> LUMO+5 0.3310
Excited state 18
----------------
HOMO-1 -> LUMO+5 -0.8159
HOMO -> LUMO+5 0.3086
HOMO-2 -> LUMO+3 0.2908
Excited state 19
----------------
HOMO-4 -> LUMO+1 -0.6060
HOMO-2 -> LUMO+3 -0.3998
HOMO-3 -> LUMO+2 0.3826
HOMO -> LUMO+6 0.3477
HOMO -> LUMO+7 -0.2252
HOMO-1 -> LUMO+6 0.2183
Excited state 20
----------------
HOMO-2 -> LUMO+2 -0.8701
HOMO -> LUMO+7 0.2932
HOMO-1 -> LUMO+6 0.2374
!========================================================================================================================!
! VeloxChem execution completed at Wed Nov 9 22:45:53 2022. !
!========================================================================================================================!
! Total execution time is 7991.92 sec. !
!========================================================================================================================!
! Rinkevicius, Z.; Li, X.; Vahtras, O.; Ahmadzadeh, K.; Brand, M.; Ringholm, M.; !
! List, N. H.; Scheurer, M.; Scott, M.; Dreuw, A.; Norman, P. !
! VeloxChem: A Python-driven Density-functional Theory Program for Spectroscopy !
! Simulations in High-performance Computing Environments. !
! WIREs Comput Mol Sci 2020, 10 (5), e1457. !
!========================================================================================================================!