Running on a cluster

A SLURM job submission script for VeloxChem can take something of the following form:

#!/bin/bash

#SBATCH --time=10:00:00

#SBATCH --nodes=4
#SBATCH --ntasks-per-node=1
#SBATCH --cpus-per-task=32

# setup the environemnt
module load buildtool-easybuild/3.5.3-nsc17d8ce4
module load intel/2018a
module load Python/3.6.4-nsc2-intel-2018a-eb

# activate veloxchem
source $HOME/software/VeloxChemMP/venv/bin/activate

# number of threads should match the SLURM specification
export OMP_NUM_THREADS=32

# start the calculation
job=water
mpirun python3 -m veloxchem ${job}.inp ${job}.out

# end of script

This script will start a job with 4 MPI ranks, each with 32 OpenMP threads. It is recommended to start one MPI rank per node, and on each node, one OpenMP thread per core.

The input file (here assumed to be named water.inp) consists of multiple groups marked with @group name and @end. For example, the following input file has three groups: jobs, method settings, and molecule.

@jobs
task: scf
@end

@method settings
xcfun: b3lyp
basis: def2-svp
@end

@molecule
charge: 0
multiplicity: 1
units: au
xyz:
...
@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: 1,930 sec

  • Total: 49,630 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 1.0-RC2                                                    !
!                                              AN ELECTRONIC STRUCTURE CODE                                              !
!                                                                                                                        !
!                                     Copyright (C) 2018-2021 VeloxChem developers.                                      !
!                                                  All rights reserved.                                                  !
!========================================================================================================================!
!                      VeloxChem execution started on 4 compute nodes at Thu Nov  4 11:32:23 2021.                       !
!========================================================================================================================!
                                                                                                                          
* Info * Using 32 OpenMP threads per compute node.                                                                        
                                                                                                                          
* Info * Reading input file S0_7helicene_copy.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                                                                                                             
                                                                                                                          
* Info * Parsing @molecule group...                                                                                       
* Info * ...done.                                                                                                         
                                                                                                                          
                                              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 * Parsing @method settings group...                                                                                
* Info * ...done.                                                                                                         
                                                                                                                          
* Info * Reading basis set from file: /home/x_manbr/software/VeloxChemMP/venv/lib/python3.6/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 2.33 sec.                                                        
                                                                                                                          
* Info * Overlap matrix computed in 0.02 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.01 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.37 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.14 sec.                                                                   
                                                                                                                          
* Info * SAD initial guess computed in 0.02 sec.                                                                          
                                                                                                                          
* Info * Starting Reduced Basis SCF calculation...                                                                        
* Info * ...done. SCF energy in reduced basis set: -2643.778886664921 a.u. Time: 35.05 sec.                               
                                                                                                                          
* Info * Overlap matrix computed in 0.02 sec.                                                                             
                                                                                                                          
* Info * Kinetic energy matrix computed in 0.02 sec.                                                                      
                                                                                                                          
* Info * Nuclear potential matrix computed in 0.38 sec.                                                                   
                                                                                                                          
* Info * Orthogonalization matrix computed in 0.29 sec.                                                                   
                                                                                                                          
                                                                                                                          
               Iter. |    Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change               
               --------------------------------------------------------------------------------------------               
                  1     -2662.242575977714    0.0000000000      0.92638287      0.03265315      0.00000000                
                  2     -2662.226028248549    0.0165477292      1.02213918      0.02906963      0.94002206                
                  3     -2662.338901683484   -0.1128734349      0.31423891      0.00774929      0.52847674                
                  4     -2662.347949700808   -0.0090480173      0.10014039      0.00202751      0.17287238                
                  5     -2662.348971905067   -0.0010222043      0.03417167      0.00052653      0.06063523                
                  6     -2662.349100914211   -0.0001290091      0.00858497      0.00011362      0.02036779                
                  7     -2662.349108127144   -0.0000072129      0.00460381      0.00007065      0.00596992                
                  8     -2662.349110477298   -0.0000023502      0.00121290      0.00002151      0.00247467                
                  9     -2662.349110638954   -0.0000001617      0.00042706      0.00000581      0.00077898                
                 10     -2662.349110659781   -0.0000000208      0.00013542      0.00000164      0.00025880                
                 11     -2662.349110661768   -0.0000000020      0.00005981      0.00000089      0.00009203                
                 12     -2662.349110662179   -0.0000000004      0.00002265      0.00000037      0.00003744                
                 13     -2662.349110662250   -0.0000000001      0.00000686      0.00000011      0.00001432                
                 14     -2662.349110662255   -0.0000000000      0.00000318      0.00000007      0.00000507                
                 15     -2662.349110662251    0.0000000000      0.00000183      0.00000004      0.00000227                
                 16     -2662.349110662261   -0.0000000000      0.00000046      0.00000001      0.00000089                
                                                                                                                          
* Info * Checkpoint written to file: S0_7helicene_copy.scf.h5                                                             
                                                                                                                          
* Info * SCF tensors written to file: S0_7helicene_copy.scf.tensors.h5                                                    
                                                                                                                          
               *** SCF converged in 16 iterations. Time: 1929.19 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: 2.0 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: 2.0 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: 2.0 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: 2.0 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: 2.0 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: 0.0 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: 0.0 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: 0.0 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: 0.0 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: 0.0 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 2.37 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 * 90.87 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 * 90.77 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 * 90.64 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 * 90.50 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 * 91.33 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 * 92.53 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 * 92.49 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 * 92.41 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 * 92.38 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 * 92.37 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 * 92.37 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 * 92.35 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: S0_7helicene_copy.rsp.h5                                                             
                                                                                                                          
               *** Linear response converged in 12 iterations. Time: 47657.20 sec                                         
                                                                                                                          
                                                                                                                          
* Info * Response solution vectors written to file: S0_7helicene_copy.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.    -75.0492    [10**(-40) (esu**2)*(cm**2)]                              
               Excited State    S2:     Rot.Str.     86.7846    [10**(-40) (esu**2)*(cm**2)]                              
               Excited State    S3:     Rot.Str.     -2.0048    [10**(-40) (esu**2)*(cm**2)]                              
               Excited State    S4:     Rot.Str.    214.1463    [10**(-40) (esu**2)*(cm**2)]                              
               Excited State    S5:     Rot.Str.     34.8004    [10**(-40) (esu**2)*(cm**2)]                              
               Excited State    S6:     Rot.Str.    -78.5756    [10**(-40) (esu**2)*(cm**2)]                              
               Excited State    S7:     Rot.Str.      2.0089    [10**(-40) (esu**2)*(cm**2)]                              
               Excited State    S8:     Rot.Str.     28.8489    [10**(-40) (esu**2)*(cm**2)]                              
               Excited State    S9:     Rot.Str.    143.9942    [10**(-40) (esu**2)*(cm**2)]                              
               Excited State   S10:     Rot.Str.    239.5720    [10**(-40) (esu**2)*(cm**2)]                              
               Excited State   S11:     Rot.Str.   -206.5183    [10**(-40) (esu**2)*(cm**2)]                              
               Excited State   S12:     Rot.Str.     12.9749    [10**(-40) (esu**2)*(cm**2)]                              
               Excited State   S13:     Rot.Str.    181.8716    [10**(-40) (esu**2)*(cm**2)]                              
               Excited State   S14:     Rot.Str.    -39.7612    [10**(-40) (esu**2)*(cm**2)]                              
               Excited State   S15:     Rot.Str.     84.3998    [10**(-40) (esu**2)*(cm**2)]                              
               Excited State   S16:     Rot.Str.    -67.3687    [10**(-40) (esu**2)*(cm**2)]                              
               Excited State   S17:     Rot.Str.    147.6918    [10**(-40) (esu**2)*(cm**2)]                              
               Excited State   S18:     Rot.Str.    -37.7305    [10**(-40) (esu**2)*(cm**2)]                              
               Excited State   S19:     Rot.Str.     -0.5333    [10**(-40) (esu**2)*(cm**2)]                              
               Excited State   S20:     Rot.Str.      0.1561    [10**(-40) (esu**2)*(cm**2)]                              
                                                                                                                          
!========================================================================================================================!
!                               VeloxChem execution completed at Fri Nov  5 01:19:32 2021.                               !
!========================================================================================================================!
!                                         Total execution time is 49628.86 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.                                        !
!========================================================================================================================!