### Setting up shell environment ... ### Printing basic job infos to stdout ... START_TIME = 2025-10-06 06:31:05 HOSTNAME = n1017 JOB USER = st_ac145129 JOB NAME = spe JOB ID = 18806893 Submit directory = /lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142 Number of CPUs = 12 Number of nodes = 1 ### Creating RUN directory on local disc and changing to it ... runDIR = /tmp/st_ac145129.18806893 Basename of runDIR = st_ac145129.18806893 Dirname of runDIR = /tmp Tar archive name = st_ac145129.18806893 ### 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_ac145129.18806893 (/tmp/st_ac145129.18806893=/tmp/st_ac145129.18806893) TURBOMOLE_MODE = compute PARA_ARCH = SMP PARNODES = 12 ### Copying input files for job (if required): '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/a2mat.tmp' -> '/tmp/st_ac145129.18806893/a2mat.tmp' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/a3mat.tmp' -> '/tmp/st_ac145129.18806893/a3mat.tmp' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/alpha' -> '/tmp/st_ac145129.18806893/alpha' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/amat.tmp' -> '/tmp/st_ac145129.18806893/amat.tmp' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/aoforce.log' -> '/tmp/st_ac145129.18806893/aoforce.log' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/auxbasis' -> '/tmp/st_ac145129.18806893/auxbasis' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/basis' -> '/tmp/st_ac145129.18806893/basis' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/beta' -> '/tmp/st_ac145129.18806893/beta' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/chemsh.err' -> '/tmp/st_ac145129.18806893/chemsh.err' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/chemshell_job.sh' -> '/tmp/st_ac145129.18806893/chemshell_job.sh' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/control' -> '/tmp/st_ac145129.18806893/control' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/control.dbg' -> '/tmp/st_ac145129.18806893/control.dbg' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/coord' -> '/tmp/st_ac145129.18806893/coord' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/coord.save' -> '/tmp/st_ac145129.18806893/coord.save' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/cosmo_transfer.tmp' -> '/tmp/st_ac145129.18806893/cosmo_transfer.tmp' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/define.log' -> '/tmp/st_ac145129.18806893/define.log' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/dipgrad' -> '/tmp/st_ac145129.18806893/dipgrad' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/dl-find.coo' -> '/tmp/st_ac145129.18806893/dl-find.coo' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/dl-find.energy' -> '/tmp/st_ac145129.18806893/dl-find.energy' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/dl-find.gradient' -> '/tmp/st_ac145129.18806893/dl-find.gradient' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/dl-find.result' -> '/tmp/st_ac145129.18806893/dl-find.result' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/energy' -> '/tmp/st_ac145129.18806893/energy' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/geom_ini.c' -> '/tmp/st_ac145129.18806893/geom_ini.c' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/geom_opt.c' -> '/tmp/st_ac145129.18806893/geom_opt.c' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/geom_opt.xyz' -> '/tmp/st_ac145129.18806893/geom_opt.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/gradient' -> '/tmp/st_ac145129.18806893/gradient' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/hessian' -> '/tmp/st_ac145129.18806893/hessian' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/in.xyz' -> '/tmp/st_ac145129.18806893/in.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/opt.chm' -> '/tmp/st_ac145129.18806893/opt.chm' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/opt.err' -> '/tmp/st_ac145129.18806893/opt.err' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/opt.out' -> '/tmp/st_ac145129.18806893/opt.out' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/out.ccf' -> '/tmp/st_ac145129.18806893/out.ccf' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/path.xyz' -> '/tmp/st_ac145129.18806893/path.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/path_active.xyz' -> '/tmp/st_ac145129.18806893/path_active.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/path_force.xyz' -> '/tmp/st_ac145129.18806893/path_force.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/point_charges' -> '/tmp/st_ac145129.18806893/point_charges' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/qts_hessian_rs.txt' -> '/tmp/st_ac145129.18806893/qts_hessian_rs.txt' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/qts_reactant.txt' -> '/tmp/st_ac145129.18806893/qts_reactant.txt' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/rdgrad.log' -> '/tmp/st_ac145129.18806893/rdgrad.log' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/ridft.log' -> '/tmp/st_ac145129.18806893/ridft.log' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/script' -> '/tmp/st_ac145129.18806893/script' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/spchemshell_job.sh' -> '/tmp/st_ac145129.18806893/spchemshell_job.sh' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/spe.chm' -> '/tmp/st_ac145129.18806893/spe.chm' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/spe.err' -> '/tmp/st_ac145129.18806893/spe.err' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/spe.out' -> '/tmp/st_ac145129.18806893/spe.out' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/statistics' -> '/tmp/st_ac145129.18806893/statistics' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vib_normal_modes' -> '/tmp/st_ac145129.18806893/vib_normal_modes' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0001_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0001_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0002_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0002_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0003_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0003_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0004_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0004_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0005_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0005_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0006_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0006_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0007_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0007_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0008_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0008_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0009_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0009_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0010_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0010_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0011_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0011_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0012_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0012_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0013_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0013_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0014_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0014_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0015_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0015_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0016_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0016_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0017_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0017_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0018_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0018_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0019_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0019_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0020_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0020_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0021_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0021_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0022_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0022_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0023_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0023_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0024_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0024_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0025_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0025_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0026_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0026_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0027_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0027_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0028_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0028_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0029_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0029_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0030_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0030_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0031_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0031_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0032_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0032_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0033_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0033_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0034_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0034_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0035_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0035_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0036_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0036_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0037_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0037_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0038_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0038_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0039_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0039_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0040_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0040_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0041_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0041_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0042_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0042_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0043_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0043_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0044_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0044_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0045_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0045_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0046_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0046_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0047_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0047_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0048_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0048_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0049_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0049_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0050_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0050_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0051_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0051_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0052_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0052_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0053_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0053_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0054_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0054_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0055_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0055_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0056_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0056_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0057_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0057_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0058_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0058_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0059_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0059_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0060_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0060_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0061_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0061_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0062_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0062_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0063_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0063_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0064_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0064_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0065_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0065_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0066_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0066_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0067_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0067_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0068_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0068_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0069_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0069_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0070_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0070_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0071_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0071_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0072_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0072_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0073_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0073_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0074_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0074_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0075_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0075_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0076_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0076_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0077_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0077_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0078_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0078_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0079_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0079_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0080_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0080_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0081_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0081_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0082_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0082_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0083_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0083_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0084_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0084_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0085_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0085_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0086_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0086_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0087_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0087_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0088_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0088_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0089_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0089_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0090_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0090_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0091_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0091_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0092_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0092_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0093_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0093_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0094_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0094_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0095_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0095_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibmode_0096_mov.xyz' -> '/tmp/st_ac145129.18806893/vibmode_0096_mov.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/vibspectrum' -> '/tmp/st_ac145129.18806893/vibspectrum' ### 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: -0.00000000 ----------------------------------------------------------------------------------- Energy ( turbomole): -1305.697008 (a.u.) ----------------------------------------------------------------------------------- Timing Analysis by Executable ridft [ 1] 4322.382 100.0% define [ 1] 0.455 0.0% ChemShell 0.104 0.0% Total 4322.942 Timing Analysis by Module module # calls time time (exc) percent energy [ 1] 4322.931 0.006 0.0% get_matrix_element [ 1] 0.000 0.000 0.0% turbomole [ 1] 4322.925 4322.917 100.0% set_matrix_element [ 1] 0.001 0.001 0.0% set_matrix_size [ 1] 0.000 0.000 0.0% get_number_of_bqs [ 2] 0.001 0.001 0.0% get_atom_entry [ 32] 0.005 0.005 0.0% get_number_of_atoms [ 1] 0.000 0.000 0.0% read_xyz [ 1] 0.000 0.000 0.0% Other 0.011 0.0% Total 4322.942 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_ac145129-st_ac145129/Li-S/SPVP/Chemshell/soluble_Li2S/singlet/10/st_ac145129.18806142/st_ac145129.18806893.tgz' ... st_ac145129.18806893/ st_ac145129.18806893/energy st_ac145129.18806893/control st_ac145129.18806893/geom.c st_ac145129.18806893/vibspectrum st_ac145129.18806893/vibmode_0096_mov.xyz st_ac145129.18806893/vibmode_0095_mov.xyz st_ac145129.18806893/vibmode_0094_mov.xyz st_ac145129.18806893/vibmode_0093_mov.xyz st_ac145129.18806893/vibmode_0092_mov.xyz st_ac145129.18806893/vibmode_0091_mov.xyz st_ac145129.18806893/vibmode_0090_mov.xyz st_ac145129.18806893/vibmode_0089_mov.xyz st_ac145129.18806893/vibmode_0088_mov.xyz st_ac145129.18806893/vibmode_0087_mov.xyz st_ac145129.18806893/vibmode_0086_mov.xyz st_ac145129.18806893/vibmode_0085_mov.xyz st_ac145129.18806893/vibmode_0084_mov.xyz st_ac145129.18806893/vibmode_0083_mov.xyz st_ac145129.18806893/vibmode_0082_mov.xyz st_ac145129.18806893/vibmode_0081_mov.xyz st_ac145129.18806893/vibmode_0080_mov.xyz st_ac145129.18806893/vibmode_0079_mov.xyz st_ac145129.18806893/vibmode_0078_mov.xyz st_ac145129.18806893/vibmode_0077_mov.xyz st_ac145129.18806893/vibmode_0076_mov.xyz st_ac145129.18806893/vibmode_0075_mov.xyz st_ac145129.18806893/vibmode_0074_mov.xyz st_ac145129.18806893/vibmode_0073_mov.xyz st_ac145129.18806893/vibmode_0072_mov.xyz st_ac145129.18806893/vibmode_0071_mov.xyz st_ac145129.18806893/vibmode_0070_mov.xyz st_ac145129.18806893/vibmode_0069_mov.xyz st_ac145129.18806893/vibmode_0068_mov.xyz st_ac145129.18806893/vibmode_0067_mov.xyz st_ac145129.18806893/vibmode_0066_mov.xyz st_ac145129.18806893/vibmode_0065_mov.xyz st_ac145129.18806893/vibmode_0064_mov.xyz st_ac145129.18806893/vibmode_0063_mov.xyz st_ac145129.18806893/vibmode_0062_mov.xyz st_ac145129.18806893/vibmode_0061_mov.xyz st_ac145129.18806893/vibmode_0060_mov.xyz st_ac145129.18806893/vibmode_0059_mov.xyz st_ac145129.18806893/vibmode_0058_mov.xyz st_ac145129.18806893/vibmode_0057_mov.xyz st_ac145129.18806893/vibmode_0056_mov.xyz st_ac145129.18806893/vibmode_0055_mov.xyz st_ac145129.18806893/vibmode_0054_mov.xyz st_ac145129.18806893/vibmode_0053_mov.xyz st_ac145129.18806893/vibmode_0052_mov.xyz st_ac145129.18806893/vibmode_0051_mov.xyz st_ac145129.18806893/vibmode_0050_mov.xyz st_ac145129.18806893/vibmode_0049_mov.xyz st_ac145129.18806893/vibmode_0048_mov.xyz st_ac145129.18806893/vibmode_0047_mov.xyz st_ac145129.18806893/vibmode_0046_mov.xyz st_ac145129.18806893/vibmode_0045_mov.xyz st_ac145129.18806893/vibmode_0044_mov.xyz st_ac145129.18806893/vibmode_0043_mov.xyz st_ac145129.18806893/vibmode_0042_mov.xyz st_ac145129.18806893/vibmode_0041_mov.xyz st_ac145129.18806893/vibmode_0040_mov.xyz st_ac145129.18806893/vibmode_0039_mov.xyz st_ac145129.18806893/vibmode_0038_mov.xyz st_ac145129.18806893/vibmode_0037_mov.xyz st_ac145129.18806893/vibmode_0036_mov.xyz st_ac145129.18806893/vibmode_0035_mov.xyz st_ac145129.18806893/vibmode_0034_mov.xyz st_ac145129.18806893/vibmode_0033_mov.xyz st_ac145129.18806893/vibmode_0032_mov.xyz st_ac145129.18806893/vibmode_0031_mov.xyz st_ac145129.18806893/vibmode_0030_mov.xyz st_ac145129.18806893/vibmode_0029_mov.xyz st_ac145129.18806893/vibmode_0028_mov.xyz st_ac145129.18806893/vibmode_0027_mov.xyz st_ac145129.18806893/vibmode_0026_mov.xyz st_ac145129.18806893/vibmode_0025_mov.xyz st_ac145129.18806893/vibmode_0024_mov.xyz st_ac145129.18806893/vibmode_0023_mov.xyz st_ac145129.18806893/vibmode_0022_mov.xyz st_ac145129.18806893/vibmode_0021_mov.xyz st_ac145129.18806893/vibmode_0020_mov.xyz st_ac145129.18806893/vibmode_0019_mov.xyz st_ac145129.18806893/vibmode_0018_mov.xyz st_ac145129.18806893/vibmode_0017_mov.xyz st_ac145129.18806893/vibmode_0016_mov.xyz st_ac145129.18806893/vibmode_0015_mov.xyz st_ac145129.18806893/vibmode_0014_mov.xyz st_ac145129.18806893/vibmode_0013_mov.xyz st_ac145129.18806893/vibmode_0012_mov.xyz st_ac145129.18806893/vibmode_0011_mov.xyz st_ac145129.18806893/vibmode_0010_mov.xyz st_ac145129.18806893/vibmode_0009_mov.xyz st_ac145129.18806893/vibmode_0008_mov.xyz st_ac145129.18806893/vibmode_0007_mov.xyz st_ac145129.18806893/vibmode_0006_mov.xyz st_ac145129.18806893/vibmode_0005_mov.xyz st_ac145129.18806893/vibmode_0004_mov.xyz st_ac145129.18806893/vibmode_0003_mov.xyz st_ac145129.18806893/vibmode_0002_mov.xyz st_ac145129.18806893/vibmode_0001_mov.xyz st_ac145129.18806893/vib_normal_modes st_ac145129.18806893/statistics st_ac145129.18806893/spe.out st_ac145129.18806893/spe.err st_ac145129.18806893/spe.chm st_ac145129.18806893/spchemshell_job.sh st_ac145129.18806893/script st_ac145129.18806893/ridft.log st_ac145129.18806893/rdgrad.log st_ac145129.18806893/qts_reactant.txt st_ac145129.18806893/qts_hessian_rs.txt st_ac145129.18806893/point_charges st_ac145129.18806893/path_force.xyz st_ac145129.18806893/path_active.xyz st_ac145129.18806893/path.xyz st_ac145129.18806893/out.ccf st_ac145129.18806893/opt.out st_ac145129.18806893/opt.err st_ac145129.18806893/opt.chm st_ac145129.18806893/in.xyz st_ac145129.18806893/hessian st_ac145129.18806893/geom_opt.xyz st_ac145129.18806893/geom_opt.c st_ac145129.18806893/geom_ini.c st_ac145129.18806893/dl-find.result st_ac145129.18806893/dl-find.gradient st_ac145129.18806893/dl-find.energy st_ac145129.18806893/dl-find.coo st_ac145129.18806893/dipgrad st_ac145129.18806893/define.log st_ac145129.18806893/cosmo_transfer.tmp st_ac145129.18806893/coord.save st_ac145129.18806893/coord st_ac145129.18806893/control.dbg st_ac145129.18806893/chemshell_job.sh st_ac145129.18806893/chemsh.err st_ac145129.18806893/beta st_ac145129.18806893/basis st_ac145129.18806893/auxbasis st_ac145129.18806893/aoforce.log st_ac145129.18806893/alpha ### Cleanup of /tmp/st_ac145129.18806893 is done by SYSTEM automatically END_TIME = 2025-10-06 07:43:25 ======================== JOB EFFICIENCY REPORT ======================== Job ID: 18806893 Cluster: justus2 User/Group: st_ac145129/st_us-031111 State: COMPLETED (exit code 0) Nodes: 1 Cores per node: 12 CPU Utilized: 14:18:51 CPU Efficiency: 98.95% of 14:28:00 core-walltime Job Wall-clock time: 01:12:20 Memory Utilized: 1.36 GB Memory Efficiency: 5.27% of 25.78 GB