### Setting up shell environment ...


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

START_TIME           = 2025-08-04 10:40:55
HOSTNAME             = n1134
JOB USER             = st_st161905
JOB NAME             = single
JOB ID               = 18290244
Submit directory     = /lustre/work/ws/ws1/st_st161905-Masterthesis/SPS_A/nitrogen_nitrogen_hydrogen/2_A_Li2/at_ring/SinglePoint
Number of CPUs       = 12
Number of nodes      = 1

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

runDIR               = /tmp/st_st161905.18290244
Basename of runDIR   = st_st161905.18290244
Dirname  of runDIR   = /tmp
Tar archive name     = st_st161905.18290244

### 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_st161905.18290244 (/tmp/st_st161905.18290244=/tmp/st_st161905.18290244)
TURBOMOLE_MODE       = compute
PARA_ARCH            = SMP
PARNODES             = 12

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

'/lustre/work/ws/ws1/st_st161905-Masterthesis/SPS_A/nitrogen_nitrogen_hydrogen/2_A_Li2/at_ring/SinglePoint/chemshell_job.sh' -> '/tmp/st_st161905.18290244/chemshell_job.sh'
'/lustre/work/ws/ws1/st_st161905-Masterthesis/SPS_A/nitrogen_nitrogen_hydrogen/2_A_Li2/at_ring/SinglePoint/geom_opt.xyz' -> '/tmp/st_st161905.18290244/geom_opt.xyz'
'/lustre/work/ws/ws1/st_st161905-Masterthesis/SPS_A/nitrogen_nitrogen_hydrogen/2_A_Li2/at_ring/SinglePoint/single.chm' -> '/tmp/st_st161905.18290244/single.chm'
'/lustre/work/ws/ws1/st_st161905-Masterthesis/SPS_A/nitrogen_nitrogen_hydrogen/2_A_Li2/at_ring/SinglePoint/single.err' -> '/tmp/st_st161905.18290244/single.err'
'/lustre/work/ws/ws1/st_st161905-Masterthesis/SPS_A/nitrogen_nitrogen_hydrogen/2_A_Li2/at_ring/SinglePoint/single.out' -> '/tmp/st_st161905.18290244/single.out'

### Performing Turbomole calculations ...

Initialising ChemShell DEVELOPMENT VERSION 3.7_2023_DLF_GPR.dev on linux
read_xyz/======================================== Tstep:    0.0 Ttot:    0.0 ==
energy/========================================== Tstep:    0.0 Ttot:    0.0 ==
energy/turbomole/================================ Tstep:    0.0 Ttot:    0.0 ==
energy
Selected functional: cam-b3lyp
Spin:  <S*S>     0.00000000
-----------------------------------------------------------------------------------
Energy (  turbomole):                                           -1856.443369 (a.u.)
-----------------------------------------------------------------------------------

 Timing Analysis by Executable 
                                   ridft  [      1]   1449.062 100.0%
                                  define  [      1]      0.341   0.0%
                               ChemShell                 0.097   0.0%

                                   Total              1449.499

  Timing Analysis by Module       module   # calls        time time (exc) percent 
                                  energy  [      1]   1449.459      0.005   0.0%
                      get_matrix_element  [      1]      0.000      0.000   0.0%
                               turbomole  [      1]   1449.454   1449.450 100.0%
                      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  [     27]      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                 0.040              0.0%

                                   Total              1449.499
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/SPS_A/nitrogen_nitrogen_hydrogen/2_A_Li2/at_ring/SinglePoint/st_st161905.18290244.tgz' ...
st_st161905.18290244/
st_st161905.18290244/energy
st_st161905.18290244/out.ccf
st_st161905.18290244/cosmo_transfer.tmp
st_st161905.18290244/statistics
st_st161905.18290244/ridft.log
st_st161905.18290244/control
st_st161905.18290244/auxbasis
st_st161905.18290244/beta
st_st161905.18290244/alpha
st_st161905.18290244/basis
st_st161905.18290244/define.log
st_st161905.18290244/script
st_st161905.18290244/point_charges
st_st161905.18290244/coord.save
st_st161905.18290244/coord
st_st161905.18290244/geom.c
st_st161905.18290244/chemsh.err
st_st161905.18290244/single.out
st_st161905.18290244/single.err
st_st161905.18290244/single.chm
st_st161905.18290244/geom_opt.xyz
st_st161905.18290244/chemshell_job.sh

### Cleanup of /tmp/st_st161905.18290244 is done by SYSTEM automatically

END_TIME             = 2025-08-04 11:05:19

======================== JOB EFFICIENCY REPORT ========================
Job ID: 18290244
Cluster: justus2
User/Group: st_st161905/st_us-031100
State: COMPLETED (exit code 0)
Nodes: 1
Cores per node: 12
CPU Utilized: 04:47:45
CPU Efficiency: 98.28% of 04:52:48 core-walltime
Job Wall-clock time: 00:24:24
Memory Utilized: 1.47 GB
Memory Efficiency: 5.69% of 25.78 GB