### Setting up shell environment ...


### Printing basic job infos to stdout ...

START_TIME           = 2025-07-22 22:40:54
HOSTNAME             = n1733
JOB USER             = st_st161905
JOB NAME             = single
JOB ID               = 18196102
Submit directory     = /lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/carbon/0_Li0/pos1/SinglePoint
Number of CPUs       = 24
Number of nodes      = 1

### Creating RUN directory on local disc and changing to it ...

runDIR               = /tmp/st_st161905.18196102
Basename of runDIR   = st_st161905.18196102
Dirname  of runDIR   = /tmp
Tar archive name     = st_st161905.18196102

### Loading modules and defining environment:

Loaded module        = compiler/intel/19.1 numlib/mkl/2020 chem/turbomole/7.7.1

TURBOMOLE_VERSION    = 7.7.1_tmolex20232
TURBOTMPDIR          = /tmp/st_st161905.18196102 (/tmp/st_st161905.18196102=/tmp/st_st161905.18196102)
TURBOMOLE_MODE       = compute
PARA_ARCH            = SMP
PARNODES             = 24

### Copying input files for job (if required):

'/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/carbon/0_Li0/pos1/SinglePoint/chemshell_job.sh' -> '/tmp/st_st161905.18196102/chemshell_job.sh'
'/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/carbon/0_Li0/pos1/SinglePoint/geom_opt.xyz' -> '/tmp/st_st161905.18196102/geom_opt.xyz'
'/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/carbon/0_Li0/pos1/SinglePoint/single.chm' -> '/tmp/st_st161905.18196102/single.chm'
'/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/carbon/0_Li0/pos1/SinglePoint/single.err' -> '/tmp/st_st161905.18196102/single.err'
'/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/carbon/0_Li0/pos1/SinglePoint/single.out' -> '/tmp/st_st161905.18196102/single.out'

### Performing Turbomole calculations ...

Initialising ChemShell DEVELOPMENT VERSION 3.7_2023_DLF_GPR.dev on linux
read_xyz/======================================== Tstep:    0.1 Ttot:    0.1 ==
energy/========================================== Tstep:    0.0 Ttot:    0.1 ==
energy/turbomole/================================ Tstep:    0.0 Ttot:    0.1 ==
energy
Selected functional: cam-b3lyp
Spin:  <S*S>    -0.00000000
-----------------------------------------------------------------------------------
Energy (  turbomole):                                           -2207.349087 (a.u.)
-----------------------------------------------------------------------------------

 Timing Analysis by Executable 
                                   ridft  [      1]    807.707  99.9%
                                  define  [      1]      0.317   0.0%
                               ChemShell                 0.128   0.0%

                                   Total               808.152

  Timing Analysis by Module       module   # calls        time time (exc) percent 
                                  energy  [      1]    808.094      0.007   0.0%
                      get_matrix_element  [      1]      0.000      0.000   0.0%
                               turbomole  [      1]    808.087    808.082 100.0%
                      set_matrix_element  [      1]      0.000      0.000   0.0%
                         set_matrix_size  [      1]      0.000      0.000   0.0%
                       get_number_of_bqs  [      2]      0.000      0.000   0.0%
                          get_atom_entry  [     28]      0.004      0.004   0.0%
                     get_number_of_atoms  [      1]      0.000      0.000   0.0%
                                read_xyz  [      1]      0.000      0.000   0.0%
                                   Other                 0.057              0.0%

                                   Total               808.152
ChemShell exiting code 0

### Cleaning up files ... removing unnecessary scratch files ...


### Compressing results and copying back result archive ...

Creating tgz-file '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/carbon/0_Li0/pos1/SinglePoint/st_st161905.18196102.tgz' ...
st_st161905.18196102/
st_st161905.18196102/energy
st_st161905.18196102/out.ccf
st_st161905.18196102/cosmo_transfer.tmp
st_st161905.18196102/statistics
st_st161905.18196102/ridft.log
st_st161905.18196102/control
st_st161905.18196102/auxbasis
st_st161905.18196102/beta
st_st161905.18196102/alpha
st_st161905.18196102/basis
st_st161905.18196102/define.log
st_st161905.18196102/script
st_st161905.18196102/point_charges
st_st161905.18196102/coord.save
st_st161905.18196102/coord
st_st161905.18196102/geom.c
st_st161905.18196102/chemsh.err
st_st161905.18196102/single.out
st_st161905.18196102/single.err
st_st161905.18196102/single.chm
st_st161905.18196102/geom_opt.xyz
st_st161905.18196102/chemshell_job.sh

### Cleanup of /tmp/st_st161905.18196102 is done by SYSTEM automatically

END_TIME             = 2025-07-22 22:54:41

======================== JOB EFFICIENCY REPORT ========================
Job ID: 18196102
Cluster: justus2
User/Group: st_st161905/st_us-031100
State: COMPLETED (exit code 0)
Nodes: 1
Cores per node: 24
CPU Utilized: 05:20:01
CPU Efficiency: 96.51% of 05:31:36 core-walltime
Job Wall-clock time: 00:13:49
Memory Utilized: 1.27 GB
Memory Efficiency: 2.45% of 51.56 GB