### Setting up shell environment ... ### Printing basic job infos to stdout ... START_TIME = 2025-08-12 08:52:39 HOSTNAME = n0729 JOB USER = st_st161905 JOB NAME = opt JOB ID = 18352539 Submit directory = /lustre/work/ws/ws1/st_st161905-Masterthesis/SPS_A/nitrogen_nitrogen_hydrogen/with_Li2S/GeomOpt Number of CPUs = 24 Number of nodes = 1 ### Creating RUN directory on local disc and changing to it ... runDIR = /tmp/st_st161905.18352539 Basename of runDIR = st_st161905.18352539 Dirname of runDIR = /tmp Tar archive name = st_st161905.18352539 ### 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_st161905.18352539 (/tmp/st_st161905.18352539=/tmp/st_st161905.18352539) TURBOMOLE_MODE = compute PARA_ARCH = SMP PARNODES = 24 ### Copying input files for job (if required): '/lustre/work/ws/ws1/st_st161905-Masterthesis/SPS_A/nitrogen_nitrogen_hydrogen/with_Li2S/GeomOpt/chemshell_job.sh' -> '/tmp/st_st161905.18352539/chemshell_job.sh' '/lustre/work/ws/ws1/st_st161905-Masterthesis/SPS_A/nitrogen_nitrogen_hydrogen/with_Li2S/GeomOpt/crest_best.xyz' -> '/tmp/st_st161905.18352539/crest_best.xyz' '/lustre/work/ws/ws1/st_st161905-Masterthesis/SPS_A/nitrogen_nitrogen_hydrogen/with_Li2S/GeomOpt/opt.chm' -> '/tmp/st_st161905.18352539/opt.chm' '/lustre/work/ws/ws1/st_st161905-Masterthesis/SPS_A/nitrogen_nitrogen_hydrogen/with_Li2S/GeomOpt/opt.err' -> '/tmp/st_st161905.18352539/opt.err' '/lustre/work/ws/ws1/st_st161905-Masterthesis/SPS_A/nitrogen_nitrogen_hydrogen/with_Li2S/GeomOpt/opt.out' -> '/tmp/st_st161905.18352539/opt.out' ### Performing Turbomole calculations ... Initialising ChemShell DEVELOPMENT VERSION 3.7_2023_DLF_GPR.dev on linux read_xyz/======================================== Tstep: 0.0 Ttot: 0.0 == dl-find/========================================= Tstep: 0.0 Ttot: 0.0 == dl-find/copy_object/============================= Tstep: 0.0 Ttot: 0.0 == dl-find/get_number_of_atoms/===================== Tstep: 0.0 Ttot: 0.0 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 0.0 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 0.0 == Using 2018 CODATA recommended values *********************************************************************** ** ** ** --------------------- ** ** DL-FIND ** ** Geometry Optimisation ** ** --------------------- ** ** ** ** J. Kaestner, J.M. Carr, T.W. Keal, ** ** W. Thiel, A. Wander and P. Sherwood ** ** ** ** J. Phys. Chem. A, 2009, 113 (43), 11856. ** ** ** ** Please include this reference in published work using DL-FIND. ** ** ** ** Copyright: STFC Daresbury Laboratory ** ** and the University of Stuttgart ** ** Revision: 341 $ ** ** ** *********************************************************************** Atom 1 free Atom 2 free Atom 3 free Atom 4 free Atom 5 free Atom 6 free Atom 7 free Atom 8 free Atom 9 free Atom 10 free Atom 11 free Atom 12 free Atom 13 free Atom 14 free Atom 15 free Atom 16 free Atom 17 free Atom 18 free Atom 19 free Atom 20 free Atom 21 free Atom 22 free Atom 23 free Atom 24 free Atom 25 free Atom 26 free Atom 27 free Atom 28 free Atom 29 free Atom 30 free Atom 31 free Atom 32 free Atom 33 free DL-FIND Report: =============== Optimisation algorithm: L-BFGS Number of steps in L-BFGS memory ............... 50 Trust radius based on energy Maximum step length ............................ 5.000E-01 Coordinate system: Mass-weighted Cartesian coordinates Number of atoms ................................ 33 Number of input geometries ..................... 1 Variables to be optimised ...................... 99 No restart information is written This run has not been restarted. Maximum number of steps ........................ 10000 Maximum number of energy evaluations ........... 100000000 dl-find/turbomole/=============================== Tstep: 0.0 Ttot: 0.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679441349E+03 Testing convergence in cycle 1 Max grad 1.4435E-02 Target: 4.5000E-04 converged? no component 67 RMS grad 3.6982E-03 Target: 3.0000E-04 converged? no Predicted step length 2.000E-02 Trust radius 1.000E-01 dl-find/turbomole/=============================== Tstep: 51.0 Ttot: 51.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679442081E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 2 Energy 7.3126E-04 Target: 1.0000E-06 converged? no Max step 7.8458E-03 Target: 1.8000E-03 converged? no component 67 RMS step 2.0101E-03 Target: 1.2000E-03 converged? no Max grad 1.4183E-02 Target: 4.5000E-04 converged? no component 67 RMS grad 3.5923E-03 Target: 3.0000E-04 converged? no Predicted step length 1.179E+00 Trust radius 2.000E-01 dl-find/turbomole/=============================== Tstep: 23.1 Ttot: 74.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679448548E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 3 Energy 6.4671E-03 Target: 1.0000E-06 converged? no Max step 8.0836E-02 Target: 1.8000E-03 converged? no component 67 RMS step 2.0101E-02 Target: 1.2000E-03 converged? no Max grad 1.1821E-02 Target: 4.5000E-04 converged? no component 67 RMS grad 3.0296E-03 Target: 3.0000E-04 converged? no Predicted step length 1.578E+00 Trust radius 4.000E-01 dl-find/turbomole/=============================== Tstep: 32.8 Ttot: 106.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679458670E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 4 Energy 1.0122E-02 Target: 1.0000E-06 converged? no Max step 1.4825E-01 Target: 1.8000E-03 converged? no component 67 RMS step 4.0202E-02 Target: 1.2000E-03 converged? no Max grad 8.9813E-03 Target: 4.5000E-04 converged? no component 67 RMS grad 2.5393E-03 Target: 3.0000E-04 converged? no Predicted step length 1.930E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 29.9 Ttot: 136.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679467835E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 5 Energy 9.1652E-03 Target: 1.0000E-06 converged? no Max step 1.8446E-01 Target: 1.8000E-03 converged? no component 67 RMS step 5.0252E-02 Target: 1.2000E-03 converged? no Max grad 1.0702E-02 Target: 4.5000E-04 converged? no component 73 RMS grad 2.4328E-03 Target: 3.0000E-04 converged? no Predicted step length 1.304E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 33.1 Ttot: 170.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679474527E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 6 Energy 6.6919E-03 Target: 1.0000E-06 converged? no Max step 1.8287E-01 Target: 1.8000E-03 converged? no component 67 RMS step 5.0252E-02 Target: 1.2000E-03 converged? no Max grad 4.7210E-03 Target: 4.5000E-04 converged? no component 68 RMS grad 1.2853E-03 Target: 3.0000E-04 converged? no Predicted step length 9.136E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 29.9 Ttot: 199.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679478451E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 7 Energy 3.9240E-03 Target: 1.0000E-06 converged? no Max step 1.9049E-01 Target: 1.8000E-03 converged? no component 68 RMS step 5.0252E-02 Target: 1.2000E-03 converged? no Max grad 7.0172E-03 Target: 4.5000E-04 converged? no component 20 RMS grad 1.5363E-03 Target: 3.0000E-04 converged? no Predicted step length 1.279E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 29.5 Ttot: 229.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679479806E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 8 Energy 1.3555E-03 Target: 1.0000E-06 converged? no Max step 1.9667E-01 Target: 1.8000E-03 converged? no component 68 RMS step 5.0252E-02 Target: 1.2000E-03 converged? no Max grad 2.5714E-02 Target: 4.5000E-04 converged? no component 20 RMS grad 3.5906E-03 Target: 3.0000E-04 converged? no Predicted step length 3.565E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 31.0 Ttot: 260.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679482158E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 9 Energy 2.3520E-03 Target: 1.0000E-06 converged? no Max step 1.4184E-01 Target: 1.8000E-03 converged? no component 68 RMS step 3.5825E-02 Target: 1.2000E-03 converged? no Max grad 4.2400E-03 Target: 4.5000E-04 converged? no component 49 RMS grad 1.2706E-03 Target: 3.0000E-04 converged? no Predicted step length 1.873E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 25.5 Ttot: 285.8 == eandg Spin: 0.00000000 Energy calculation finished, energy: -2.679483164E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 10 Energy 1.0058E-03 Target: 1.0000E-06 converged? no Max step 7.6577E-02 Target: 1.8000E-03 converged? no component 68 RMS step 1.8824E-02 Target: 1.2000E-03 converged? no Max grad 3.6750E-03 Target: 4.5000E-04 converged? no component 49 RMS grad 1.1088E-03 Target: 3.0000E-04 converged? no Predicted step length 5.229E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 28.1 Ttot: 313.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679485401E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 11 Energy 2.2366E-03 Target: 1.0000E-06 converged? no Max step 1.9332E-01 Target: 1.8000E-03 converged? no component 68 RMS step 5.0252E-02 Target: 1.2000E-03 converged? no Max grad 8.8741E-03 Target: 4.5000E-04 converged? no component 20 RMS grad 1.3811E-03 Target: 3.0000E-04 converged? no Predicted step length 4.938E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 30.8 Ttot: 344.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679483590E+03 Rejecting step, energy 1.810E-03 higher Trust radius 2.469E-01 dl-find/turbomole/=============================== Tstep: 29.5 Ttot: 374.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679485602E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 13 Energy 2.0116E-04 Target: 1.0000E-06 converged? no Max step 8.8446E-02 Target: 1.8000E-03 converged? no component 68 RMS step 2.4816E-02 Target: 1.2000E-03 converged? no Max grad 1.6711E-02 Target: 4.5000E-04 converged? no component 62 RMS grad 2.5198E-03 Target: 3.0000E-04 converged? no Predicted step length 1.109E-01 Trust radius 4.938E-01 dl-find/turbomole/=============================== Tstep: 27.9 Ttot: 402.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679486478E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 14 Energy 8.7608E-04 Target: 1.0000E-06 converged? no Max step 3.3011E-02 Target: 1.8000E-03 converged? no component 34 RMS step 1.1142E-02 Target: 1.2000E-03 converged? no Max grad 4.1373E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 9.7029E-04 Target: 3.0000E-04 converged? no Predicted step length 8.812E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.9 Ttot: 426.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679486934E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 15 Energy 4.5554E-04 Target: 1.0000E-06 converged? no Max step 2.5567E-02 Target: 1.8000E-03 converged? no component 39 RMS step 8.8564E-03 Target: 1.2000E-03 converged? no Max grad 2.6828E-03 Target: 4.5000E-04 converged? no component 57 RMS grad 6.6130E-04 Target: 3.0000E-04 converged? no Predicted step length 1.336E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 25.7 Ttot: 451.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679487228E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 16 Energy 2.9406E-04 Target: 1.0000E-06 converged? no Max step 4.0052E-02 Target: 1.8000E-03 converged? no component 4 RMS step 1.3429E-02 Target: 1.2000E-03 converged? no Max grad 4.1621E-03 Target: 4.5000E-04 converged? no component 20 RMS grad 9.0350E-04 Target: 3.0000E-04 converged? no Predicted step length 2.347E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 24.3 Ttot: 476.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679487837E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 17 Energy 6.0903E-04 Target: 1.0000E-06 converged? no Max step 8.0385E-02 Target: 1.8000E-03 converged? no component 65 RMS step 2.3588E-02 Target: 1.2000E-03 converged? no Max grad 4.8509E-03 Target: 4.5000E-04 converged? no component 59 RMS grad 1.0844E-03 Target: 3.0000E-04 converged? no Predicted step length 5.020E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 27.7 Ttot: 503.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679487164E+03 Rejecting step, energy 6.724E-04 higher Trust radius 2.500E-01 dl-find/turbomole/=============================== Tstep: 26.9 Ttot: 530.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679488092E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 19 Energy 2.5519E-04 Target: 1.0000E-06 converged? no Max step 9.0423E-02 Target: 1.8000E-03 converged? no component 65 RMS step 2.5126E-02 Target: 1.2000E-03 converged? no Max grad 8.1787E-03 Target: 4.5000E-04 converged? no component 59 RMS grad 1.7105E-03 Target: 3.0000E-04 converged? no Predicted step length 1.809E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 26.6 Ttot: 557.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679488528E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 20 Energy 4.3574E-04 Target: 1.0000E-06 converged? no Max step 7.0790E-02 Target: 1.8000E-03 converged? no component 65 RMS step 1.8181E-02 Target: 1.2000E-03 converged? no Max grad 3.1411E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 7.7449E-04 Target: 3.0000E-04 converged? no Predicted step length 1.415E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 28.2 Ttot: 585.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679488800E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 21 Energy 2.7194E-04 Target: 1.0000E-06 converged? no Max step 5.2878E-02 Target: 1.8000E-03 converged? no component 65 RMS step 1.4225E-02 Target: 1.2000E-03 converged? no Max grad 2.1117E-03 Target: 4.5000E-04 converged? no component 4 RMS grad 5.5858E-04 Target: 3.0000E-04 converged? no Predicted step length 1.491E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.8 Ttot: 609.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679489050E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 22 Energy 2.4999E-04 Target: 1.0000E-06 converged? no Max step 4.9309E-02 Target: 1.8000E-03 converged? no component 65 RMS step 1.4983E-02 Target: 1.2000E-03 converged? no Max grad 3.2431E-03 Target: 4.5000E-04 converged? no component 20 RMS grad 7.4297E-04 Target: 3.0000E-04 converged? no Predicted step length 2.658E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 24.5 Ttot: 634.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679489513E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 23 Energy 4.6393E-04 Target: 1.0000E-06 converged? no Max step 1.0228E-01 Target: 1.8000E-03 converged? no component 81 RMS step 2.6710E-02 Target: 1.2000E-03 converged? no Max grad 3.8121E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 9.4184E-04 Target: 3.0000E-04 converged? no Predicted step length 6.338E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 22.6 Ttot: 656.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679489638E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 24 Energy 1.2489E-04 Target: 1.0000E-06 converged? no Max step 2.1074E-01 Target: 1.8000E-03 converged? no component 81 RMS step 5.0252E-02 Target: 1.2000E-03 converged? no Max grad 1.1898E-02 Target: 4.5000E-04 converged? no component 56 RMS grad 2.0782E-03 Target: 3.0000E-04 converged? no Predicted step length 8.102E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 25.0 Ttot: 681.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679490355E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 25 Energy 7.1686E-04 Target: 1.0000E-06 converged? no Max step 3.4584E-02 Target: 1.8000E-03 converged? no component 81 RMS step 8.1424E-03 Target: 1.2000E-03 converged? no Max grad 2.3176E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 7.1389E-04 Target: 3.0000E-04 converged? no Predicted step length 1.021E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 21.4 Ttot: 703.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679490614E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 26 Energy 2.5827E-04 Target: 1.0000E-06 converged? no Max step 5.0732E-02 Target: 1.8000E-03 converged? no component 81 RMS step 1.0261E-02 Target: 1.2000E-03 converged? no Max grad 1.8220E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 5.8676E-04 Target: 3.0000E-04 converged? no Predicted step length 1.801E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 22.6 Ttot: 725.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679490853E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 27 Energy 2.3988E-04 Target: 1.0000E-06 converged? no Max step 8.6344E-02 Target: 1.8000E-03 converged? no component 81 RMS step 1.8103E-02 Target: 1.2000E-03 converged? no Max grad 3.1798E-03 Target: 4.5000E-04 converged? no component 20 RMS grad 7.2543E-04 Target: 3.0000E-04 converged? no Predicted step length 3.006E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 20.6 Ttot: 746.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679491218E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 28 Energy 3.6437E-04 Target: 1.0000E-06 converged? no Max step 1.3319E-01 Target: 1.8000E-03 converged? no component 78 RMS step 3.0209E-02 Target: 1.2000E-03 converged? no Max grad 2.8907E-03 Target: 4.5000E-04 converged? no component 20 RMS grad 6.9729E-04 Target: 3.0000E-04 converged? no Predicted step length 5.555E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 25.1 Ttot: 771.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679491732E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 29 Energy 5.1473E-04 Target: 1.0000E-06 converged? no Max step 2.1357E-01 Target: 1.8000E-03 converged? no component 78 RMS step 5.0252E-02 Target: 1.2000E-03 converged? no Max grad 2.3022E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 5.9710E-04 Target: 3.0000E-04 converged? no Predicted step length 8.127E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 22.9 Ttot: 794.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679491986E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 30 Energy 2.5388E-04 Target: 1.0000E-06 converged? no Max step 2.3218E-01 Target: 1.8000E-03 converged? no component 79 RMS step 5.0252E-02 Target: 1.2000E-03 converged? no Max grad 2.0438E-03 Target: 4.5000E-04 converged? no component 2 RMS grad 6.8340E-04 Target: 3.0000E-04 converged? no Predicted step length 2.738E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 26.1 Ttot: 820.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679492356E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 31 Energy 3.6925E-04 Target: 1.0000E-06 converged? no Max step 1.3662E-01 Target: 1.8000E-03 converged? no component 79 RMS step 2.7517E-02 Target: 1.2000E-03 converged? no Max grad 9.2631E-04 Target: 4.5000E-04 converged? no component 79 RMS grad 3.6243E-04 Target: 3.0000E-04 converged? no Predicted step length 1.433E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 21.2 Ttot: 841.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679492565E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 32 Energy 2.0964E-04 Target: 1.0000E-06 converged? no Max step 6.3703E-02 Target: 1.8000E-03 converged? no component 79 RMS step 1.4401E-02 Target: 1.2000E-03 converged? no Max grad 1.2804E-03 Target: 4.5000E-04 converged? no component 20 RMS grad 3.5665E-04 Target: 3.0000E-04 converged? no Predicted step length 2.312E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 21.1 Ttot: 862.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679492791E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 33 Energy 2.2591E-04 Target: 1.0000E-06 converged? no Max step 1.2687E-01 Target: 1.8000E-03 converged? no component 79 RMS step 2.3233E-02 Target: 1.2000E-03 converged? no Max grad 2.9669E-03 Target: 4.5000E-04 converged? no component 73 RMS grad 4.6274E-04 Target: 3.0000E-04 converged? no Predicted step length 2.571E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.5 Ttot: 886.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679492983E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 34 Energy 1.9145E-04 Target: 1.0000E-06 converged? no Max step 1.4677E-01 Target: 1.8000E-03 converged? no component 79 RMS step 2.5837E-02 Target: 1.2000E-03 converged? no Max grad 1.3058E-03 Target: 4.5000E-04 converged? no component 22 RMS grad 3.3768E-04 Target: 3.0000E-04 converged? no Predicted step length 1.244E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 24.5 Ttot: 910.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679493100E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 35 Energy 1.1764E-04 Target: 1.0000E-06 converged? no Max step 6.7280E-02 Target: 1.8000E-03 converged? no component 79 RMS step 1.2505E-02 Target: 1.2000E-03 converged? no Max grad 7.2915E-04 Target: 4.5000E-04 converged? no component 45 RMS grad 2.3099E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.329E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.3 Ttot: 934.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679493213E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 36 Energy 1.1241E-04 Target: 1.0000E-06 converged? no Max step 7.1750E-02 Target: 1.8000E-03 converged? no component 79 RMS step 1.3361E-02 Target: 1.2000E-03 converged? no Max grad 5.9486E-04 Target: 4.5000E-04 converged? no component 62 RMS grad 2.1663E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.338E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 24.3 Ttot: 958.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679493284E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 37 Energy 7.1366E-05 Target: 1.0000E-06 converged? no Max step 6.5964E-02 Target: 1.8000E-03 converged? no component 79 RMS step 1.3447E-02 Target: 1.2000E-03 converged? no Max grad 4.6324E-04 Target: 4.5000E-04 converged? no component 4 RMS grad 1.8203E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.111E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 22.6 Ttot: 980.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679493357E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 38 Energy 7.2537E-05 Target: 1.0000E-06 converged? no Max step 1.0375E-01 Target: 1.8000E-03 converged? no component 76 RMS step 2.1211E-02 Target: 1.2000E-03 converged? no Max grad 1.4227E-03 Target: 4.5000E-04 converged? no component 11 RMS grad 3.2754E-04 Target: 3.0000E-04 converged? no Predicted step length 5.749E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 25.1 Ttot: 1006.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679493438E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 39 Energy 8.1713E-05 Target: 1.0000E-06 converged? no Max step 2.0869E-02 Target: 1.8000E-03 converged? no component 65 RMS step 5.7779E-03 Target: 1.2000E-03 converged? no Max grad 3.0203E-04 Target: 4.5000E-04 converged? yes component 2 RMS grad 1.0401E-04 Target: 3.0000E-04 converged? yes Predicted step length 3.256E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.1 Ttot: 1029.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679493443E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 40 Energy 4.4670E-06 Target: 1.0000E-06 converged? no Max step 1.4931E-02 Target: 1.8000E-03 converged? no component 79 RMS step 3.2728E-03 Target: 1.2000E-03 converged? no Max grad 2.1673E-04 Target: 4.5000E-04 converged? yes component 2 RMS grad 7.8632E-05 Target: 3.0000E-04 converged? yes Predicted step length 6.521E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 20.4 Ttot: 1049.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679493472E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 41 Energy 2.9659E-05 Target: 1.0000E-06 converged? no Max step 2.3812E-02 Target: 1.8000E-03 converged? no component 65 RMS step 6.5540E-03 Target: 1.2000E-03 converged? no Max grad 1.9869E-04 Target: 4.5000E-04 converged? yes component 14 RMS grad 7.4017E-05 Target: 3.0000E-04 converged? yes Predicted step length 9.240E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 20.4 Ttot: 1069.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679493600E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 42 Energy 1.2723E-04 Target: 1.0000E-06 converged? no Max step 3.9041E-02 Target: 1.8000E-03 converged? no component 65 RMS step 9.2861E-03 Target: 1.2000E-03 converged? no Max grad 6.0381E-04 Target: 4.5000E-04 converged? no component 5 RMS grad 1.6160E-04 Target: 3.0000E-04 converged? yes Predicted step length 3.024E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.9 Ttot: 1093.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679493613E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 43 Energy 1.3244E-05 Target: 1.0000E-06 converged? no Max step 1.0481E-02 Target: 1.8000E-03 converged? no component 76 RMS step 3.0392E-03 Target: 1.2000E-03 converged? no Max grad 2.2063E-04 Target: 4.5000E-04 converged? yes component 2 RMS grad 6.6001E-05 Target: 3.0000E-04 converged? yes Predicted step length 3.780E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 24.3 Ttot: 1118.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679493614E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 44 Energy 1.4710E-06 Target: 1.0000E-06 converged? no Max step 1.6853E-02 Target: 1.8000E-03 converged? no component 76 RMS step 3.7989E-03 Target: 1.2000E-03 converged? no Max grad 1.3355E-04 Target: 4.5000E-04 converged? yes component 64 RMS grad 4.5882E-05 Target: 3.0000E-04 converged? yes Predicted step length 3.899E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 22.5 Ttot: 1140.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679493617E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 45 Energy 2.5060E-06 Target: 1.0000E-06 converged? no Max step 1.2271E-02 Target: 1.8000E-03 converged? no component 94 RMS step 3.9187E-03 Target: 1.2000E-03 converged? no Max grad 1.2643E-04 Target: 4.5000E-04 converged? yes component 64 RMS grad 4.9429E-05 Target: 3.0000E-04 converged? yes Predicted step length 5.933E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 21.5 Ttot: 1162.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679493630E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 46 Energy 1.3240E-05 Target: 1.0000E-06 converged? no Max step 2.1756E-02 Target: 1.8000E-03 converged? no component 72 RMS step 5.9628E-03 Target: 1.2000E-03 converged? no Max grad 2.3129E-04 Target: 4.5000E-04 converged? yes component 23 RMS grad 7.6153E-05 Target: 3.0000E-04 converged? yes Predicted step length 7.725E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 22.2 Ttot: 1184.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679493656E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 47 Energy 2.6049E-05 Target: 1.0000E-06 converged? no Max step 2.9886E-02 Target: 1.8000E-03 converged? no component 72 RMS step 7.7634E-03 Target: 1.2000E-03 converged? no Max grad 1.4932E-04 Target: 4.5000E-04 converged? yes component 20 RMS grad 5.8039E-05 Target: 3.0000E-04 converged? yes Predicted step length 3.476E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.8 Ttot: 1208.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679493667E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 48 Energy 1.0664E-05 Target: 1.0000E-06 converged? no Max step 1.3713E-02 Target: 1.8000E-03 converged? no component 72 RMS step 3.4931E-03 Target: 1.2000E-03 converged? no Max grad 1.3310E-04 Target: 4.5000E-04 converged? yes component 45 RMS grad 4.3326E-05 Target: 3.0000E-04 converged? yes Predicted step length 6.834E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 19.8 Ttot: 1228.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679493686E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 49 Energy 1.9141E-05 Target: 1.0000E-06 converged? no Max step 2.8000E-02 Target: 1.8000E-03 converged? no component 72 RMS step 6.8686E-03 Target: 1.2000E-03 converged? no Max grad 1.9740E-04 Target: 4.5000E-04 converged? yes component 43 RMS grad 5.8646E-05 Target: 3.0000E-04 converged? yes Predicted step length 7.575E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.8 Ttot: 1251.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679493704E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 50 Energy 1.8023E-05 Target: 1.0000E-06 converged? no Max step 3.3518E-02 Target: 1.8000E-03 converged? no component 72 RMS step 7.6129E-03 Target: 1.2000E-03 converged? no Max grad 2.5251E-04 Target: 4.5000E-04 converged? yes component 28 RMS grad 8.5210E-05 Target: 3.0000E-04 converged? yes Predicted step length 3.508E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 21.4 Ttot: 1273.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679493712E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 51 Energy 8.1990E-06 Target: 1.0000E-06 converged? no Max step 1.5412E-02 Target: 1.8000E-03 converged? no component 72 RMS step 3.5255E-03 Target: 1.2000E-03 converged? no Max grad 1.6074E-04 Target: 4.5000E-04 converged? yes component 28 RMS grad 5.8461E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.427E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 21.3 Ttot: 1294.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679493730E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 52 Energy 1.7844E-05 Target: 1.0000E-06 converged? no Max step 6.1559E-02 Target: 1.8000E-03 converged? no component 72 RMS step 1.4337E-02 Target: 1.2000E-03 converged? no Max grad 1.5475E-04 Target: 4.5000E-04 converged? yes component 5 RMS grad 5.4961E-05 Target: 3.0000E-04 converged? yes Predicted step length 6.248E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.2 Ttot: 1317.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679493752E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 53 Energy 2.2098E-05 Target: 1.0000E-06 converged? no Max step 2.5913E-02 Target: 1.8000E-03 converged? no component 72 RMS step 6.2799E-03 Target: 1.2000E-03 converged? no Max grad 1.8576E-04 Target: 4.5000E-04 converged? yes component 16 RMS grad 6.1246E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.500E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 21.6 Ttot: 1339.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679493769E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 54 Energy 1.7134E-05 Target: 1.0000E-06 converged? no Max step 6.1364E-02 Target: 1.8000E-03 converged? no component 72 RMS step 1.5071E-02 Target: 1.2000E-03 converged? no Max grad 1.1679E-04 Target: 4.5000E-04 converged? yes component 62 RMS grad 5.0135E-05 Target: 3.0000E-04 converged? yes Predicted step length 8.667E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.3 Ttot: 1362.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679493739E+03 Rejecting step, energy 3.004E-05 higher Trust radius 4.333E-02 dl-find/turbomole/=============================== Tstep: 24.4 Ttot: 1387.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679493769E+03 Rejecting step, energy 5.450E-07 higher Trust radius 2.167E-02 dl-find/turbomole/=============================== Tstep: 20.6 Ttot: 1407.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679493770E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 57 Energy 4.2600E-07 Target: 1.0000E-06 converged? yes Max step 9.1919E-03 Target: 1.8000E-03 converged? no component 94 RMS step 2.1776E-03 Target: 1.2000E-03 converged? no Max grad 1.3173E-04 Target: 4.5000E-04 converged? yes component 44 RMS grad 4.4893E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.536E-01 Trust radius 4.333E-02 dl-find/turbomole/=============================== Tstep: 18.9 Ttot: 1426.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679493747E+03 Rejecting step, energy 2.225E-05 higher Trust radius 2.167E-02 dl-find/turbomole/=============================== Tstep: 19.8 Ttot: 1446.3 == eandg Spin: 0.00000000 Energy calculation finished, energy: -2.679493769E+03 Rejecting step, energy 2.710E-07 higher Trust radius 1.083E-02 dl-find/turbomole/=============================== Tstep: 19.3 Ttot: 1465.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679493770E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 60 Energy 4.5200E-07 Target: 1.0000E-06 converged? yes Max step 4.6770E-03 Target: 1.8000E-03 converged? no component 94 RMS step 1.0888E-03 Target: 1.2000E-03 converged? yes Max grad 1.2849E-04 Target: 4.5000E-04 converged? yes component 44 RMS grad 4.3127E-05 Target: 3.0000E-04 converged? yes Predicted step length 3.056E-01 Trust radius 2.167E-02 dl-find/turbomole/=============================== Tstep: 16.4 Ttot: 1482.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679493748E+03 Rejecting step, energy 2.245E-05 higher Trust radius 1.083E-02 dl-find/turbomole/=============================== Tstep: 18.2 Ttot: 1500.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679493770E+03 Rejecting step, energy 5.370E-07 higher Trust radius 5.417E-03 dl-find/turbomole/=============================== Tstep: 16.5 Ttot: 1516.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679493769E+03 Rejecting step, energy 8.120E-07 higher Trust radius 2.708E-03 dl-find/turbomole/=============================== Tstep: 13.4 Ttot: 1530.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679493769E+03 Rejecting step, energy 9.480E-07 higher Trust radius 1.354E-03 dl-find/turbomole/=============================== Tstep: 13.9 Ttot: 1544.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679493770E+03 Testing convergence in cycle 65 Energy 7.3000E-08 Target: 1.0000E-06 converged? yes Max step 5.9296E-04 Target: 1.8000E-03 converged? yes component 94 RMS step 1.3610E-04 Target: 1.2000E-03 converged? yes Max grad 1.2849E-04 Target: 4.5000E-04 converged? yes component 44 RMS grad 4.2948E-05 Target: 3.0000E-04 converged? yes Convergence reached Optimisation converged ---------------------- Final converged energy: -2679.493770196000 DL-FIND Report: =============== Optimisation algorithm: L-BFGS Number of steps in L-BFGS memory ............... 50 Trust radius based on energy Maximum step length ............................ 5.000E-01 Coordinate system: Mass-weighted Cartesian coordinates Number of atoms ................................ 33 Number of input geometries ..................... 1 Variables to be optimised ...................... 99 No restart information is written This run has not been restarted. Number of energy evaluations on this processor . 65 Number of steps ................................ 65 Number of accepted steps / line searches ....... 55 Timing report ============= Module CPU time Wall clock time Total ................................. 2.649 (100.00%) 1557.737 (100.00%) seconds Energy and Gradient ................... 2.622 ( 98.99%) 1557.710 (100.00%) seconds Step direction ........................ 0.006 ( 0.23%) 0.006 ( 0.00%) seconds Coordinate transformation ............. 0.000 ( 0.02%) 0.001 ( 0.00%) seconds Checkpoint file I/O ................... 0.000 ( 0.00%) 0.000 ( 0.00%) seconds XYZ-file I/O .......................... 0.000 ( 0.00%) 0.000 ( 0.00%) seconds exit 0 write_xyz/======================================= Tstep: 13.7 Ttot: 1557.8 == dl-find/========================================= Tstep: 0.0 Ttot: 1557.8 == dl-find/copy_object/============================= Tstep: 0.0 Ttot: 1557.8 == dl-find/get_number_of_atoms/===================== Tstep: 0.0 Ttot: 1557.8 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 1557.8 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 1557.8 == Using 2018 CODATA recommended values *********************************************************************** ** ** ** --------------------- ** ** DL-FIND ** ** Geometry Optimisation ** ** --------------------- ** ** ** ** J. Kaestner, J.M. Carr, T.W. Keal, ** ** W. Thiel, A. Wander and P. Sherwood ** ** ** ** J. Phys. Chem. A, 2009, 113 (43), 11856. ** ** ** ** Please include this reference in published work using DL-FIND. ** ** ** ** Copyright: STFC Daresbury Laboratory ** ** and the University of Stuttgart ** ** Revision: 341 $ ** ** ** *********************************************************************** Atom 1 free Atom 2 free Atom 3 free Atom 4 free Atom 5 free Atom 6 free Atom 7 free Atom 8 free Atom 9 free Atom 10 free Atom 11 free Atom 12 free Atom 13 free Atom 14 free Atom 15 free Atom 16 free Atom 17 free Atom 18 free Atom 19 free Atom 20 free Atom 21 free Atom 22 free Atom 23 free Atom 24 free Atom 25 free Atom 26 free Atom 27 free Atom 28 free Atom 29 free Atom 30 free Atom 31 free Atom 32 free Atom 33 free DL-FIND Report: =============== Optimisation algorithm: no optimisation, just calculate the Hessian and thermal corrections Modes assumed to have zero vibrational frequency 6 Temperature .................................... 3.000E+02 K Minimum wave number ............................ 1.000E+02 cm^-1 Finite difference for Hessian calculation ...... 1.000E-02 Step length: simple scaled Maximum step length ............................ 5.000E-01 Scaling step by ................................ 1.000E+00 Coordinate system: Mass-weighted Cartesian coordinates Number of atoms ................................ 33 Number of input geometries ..................... 1 Variables to be optimised ...................... 99 No restart information is written This run has not been restarted. Maximum number of steps ........................ 100 Maximum number of energy evaluations ........... 100000 dl-find/turbomole/=============================== Tstep: 0.0 Ttot: 1557.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.679493770E+03 dl-find/turbomole/=============================== Tstep: 44.3 Ttot: 1602.0 == hessian Analytic hessian calculated Hessian eigenvalues: -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00004 0.00009 0.00011 0.00013 0.00017 0.00022 0.00023 0.00030 0.00047 0.00050 0.00071 0.00083 0.00091 0.00116 0.00126 0.00160 0.00168 0.00218 0.00265 0.00277 0.00339 0.00351 0.00389 0.00433 0.00456 0.00466 0.00482 0.00522 0.00545 0.00581 0.00622 0.00714 0.00797 0.00869 0.00880 0.00904 0.00956 0.01046 0.01079 0.01094 0.01224 0.01265 0.01433 0.01470 0.01690 0.01718 0.01747 0.01953 0.01988 0.02394 0.02492 0.02779 0.02834 0.02898 0.03005 0.03271 0.03311 0.03329 0.03648 0.03873 0.04093 0.04334 0.04504 0.05165 0.05360 0.05592 0.05759 0.06432 0.06521 0.06967 0.07128 0.07204 0.07422 0.07711 0.08018 0.08399 0.08659 0.09129 0.09162 0.09259 0.10106 0.10537 0.10787 0.11078 0.11286 0.31896 0.39829 0.40490 0.40541 0.40976 0.41050 Testing convergence in cycle 1 Max grad 1.2836E-04 Target: 4.5000E-04 converged? yes component 44 RMS grad 4.2763E-05 Target: 3.0000E-04 converged? yes Convergence reached Projecting out translational and rotational modes Number of translational/rotational modes: 6 Thermochemical analysis Mode Eigenvalue Frequency Vib.T.(K) ZPE (H) Vib. Ene.(H) - T*S (H) 1 0.0000037057 9.896 14.238 0.0000225438 0.0007403671 -0.0016572063 2 0.0000129451 18.495 26.610 0.0000421350 0.0007403671 -0.0016572063 3 0.0000381533 31.752 45.684 0.0000723363 0.0007403671 -0.0016572063 4 0.0000916485 49.212 70.804 0.0001121121 0.0007403671 -0.0016572063 5 0.0001047275 52.606 75.688 0.0001198451 0.0007403671 -0.0016572063 6 0.0001237532 57.185 82.277 0.0001302771 0.0007403671 -0.0016572063 7 0.0001684578 66.719 95.994 0.0001519972 0.0007403671 -0.0016572063 8 0.0002163514 75.611 108.787 0.0001722542 0.0007403671 -0.0016572063 9 0.0002312868 78.177 112.479 0.0001781006 0.0007403671 -0.0016572063 10 0.0002954490 88.358 127.127 0.0002012942 0.0007403671 -0.0016572063 11 0.0004708137 111.540 160.481 0.0002541058 0.0007184854 -0.0015556473 12 0.0004974327 114.649 164.955 0.0002611903 0.0007126693 -0.0015301533 13 0.0007141862 137.376 197.653 0.0003129649 0.0006711983 -0.0013634661 14 0.0008309871 148.184 213.204 0.0003375881 0.0006521089 -0.0012942597 15 0.0009062991 154.753 222.656 0.0003525541 0.0006407043 -0.0012548142 16 0.0011616915 175.206 252.083 0.0003991493 0.0006061465 -0.0011428401 17 0.0012608169 182.528 262.618 0.0004158301 0.0005941214 -0.0011062437 18 0.0015970170 205.428 295.565 0.0004679988 0.0005576762 -0.0010017085 19 0.0016782041 210.585 302.984 0.0004797471 0.0005497093 -0.0009800136 20 0.0021819309 240.118 345.476 0.0005470291 0.0005057567 -0.0008667675 21 0.0026540630 264.826 381.025 0.0006033170 0.0004711302 -0.0007842905 22 0.0027705465 270.575 389.296 0.0006164143 0.0004633471 -0.0007664727 23 0.0033900179 299.299 430.624 0.0006818533 0.0004259735 -0.0006842243 24 0.0035115082 304.615 438.273 0.0006939638 0.0004193290 -0.0006701388 25 0.0038946777 320.804 461.566 0.0007308457 0.0003996049 -0.0006292104 26 0.0043275853 338.164 486.542 0.0007703938 0.0003792958 -0.0005883766 27 0.0045586489 347.074 499.362 0.0007906932 0.0003692026 -0.0005685497 28 0.0046626799 351.012 505.028 0.0007996644 0.0003648125 -0.0005600190 29 0.0048236446 357.019 513.671 0.0008133503 0.0003581976 -0.0005472695 30 0.0052150072 371.220 534.103 0.0008457021 0.0003429521 -0.0005183494 31 0.0054517113 379.551 546.090 0.0008646819 0.0003342600 -0.0005021422 32 0.0058148666 391.989 563.985 0.0008930172 0.0003216238 -0.0004789317 33 0.0062188602 405.378 583.248 0.0009235180 0.0003084688 -0.0004551962 34 0.0071435533 434.472 625.108 0.0009897992 0.0002814296 -0.0004077147 35 0.0079708260 458.940 660.312 0.0010455423 0.0002602660 -0.0003717127 36 0.0086911917 479.230 689.505 0.0010917661 0.0002437594 -0.0003443046 37 0.0088027969 482.297 693.918 0.0010987536 0.0002413439 -0.0003403417 38 0.0090402912 488.760 703.216 0.0011134768 0.0002363214 -0.0003321401 39 0.0095621231 502.668 723.227 0.0011451625 0.0002258168 -0.0003151521 40 0.0104594719 525.726 756.402 0.0011976911 0.0002092904 -0.0002888700 41 0.0107889855 533.943 768.224 0.0012164108 0.0002036602 -0.0002800377 42 0.0109438300 537.761 773.717 0.0012251087 0.0002010894 -0.0002760250 43 0.0122389010 568.690 818.218 0.0012955708 0.0001812879 -0.0002455351 44 0.0126543436 578.261 831.989 0.0013173761 0.0001755176 -0.0002367872 45 0.0143337533 615.438 885.478 0.0014020707 0.0001546139 -0.0002056040 46 0.0146960746 623.168 896.599 0.0014196805 0.0001505562 -0.0001996418 47 0.0169044928 668.352 961.610 0.0015226182 0.0001286837 -0.0001680049 48 0.0171829887 673.835 969.498 0.0015351093 0.0001262338 -0.0001645137 49 0.0174730034 679.498 977.646 0.0015480099 0.0001237478 -0.0001609817 50 0.0195315875 718.411 1033.633 0.0016366610 0.0001078268 -0.0001386179 51 0.0198846761 724.876 1042.934 0.0016513883 0.0001053698 -0.0001352059 52 0.0239408983 795.380 1144.374 0.0018120083 0.0000816999 -0.0001028798 53 0.0249215581 811.506 1167.576 0.0018487473 0.0000770232 -0.0000966104 54 0.0277854963 856.867 1232.840 0.0019520864 0.0000651626 -0.0000808885 55 0.0283399454 865.374 1245.080 0.0019714668 0.0000631365 -0.0000782287 56 0.0289801046 875.093 1259.064 0.0019936087 0.0000608935 -0.0000752931 57 0.0300477225 891.066 1282.046 0.0020299986 0.0000573678 -0.0000706980 58 0.0327069199 929.660 1337.573 0.0021179211 0.0000496206 -0.0000606852 59 0.0331068259 935.326 1345.726 0.0021308296 0.0000485694 -0.0000593357 60 0.0332904171 937.916 1349.452 0.0021367296 0.0000480960 -0.0000587286 61 0.0364814553 981.839 1412.647 0.0022367942 0.0000406979 -0.0000493018 62 0.0387314815 1011.664 1455.559 0.0023047404 0.0000363012 -0.0000437539 63 0.0409295469 1039.975 1496.291 0.0023692365 0.0000325467 -0.0000390499 64 0.0433420302 1070.185 1539.758 0.0024380611 0.0000289479 -0.0000345714 65 0.0450397639 1090.944 1569.625 0.0024853526 0.0000266981 -0.0000317872 66 0.0516457126 1168.211 1680.795 0.0026613812 0.0000197034 -0.0000232137 67 0.0535982218 1190.089 1712.273 0.0027112224 0.0000180664 -0.0000212265 68 0.0559160526 1215.549 1748.904 0.0027692248 0.0000163256 -0.0000191219 69 0.0575851558 1233.558 1774.815 0.0028102517 0.0000151929 -0.0000177575 70 0.0643161929 1303.660 1875.676 0.0029699567 0.0000114630 -0.0000132946 71 0.0652071892 1312.659 1888.624 0.0029904579 0.0000110537 -0.0000128079 72 0.0696724065 1356.859 1952.217 0.0030911520 0.0000092401 -0.0000106589 73 0.0712769958 1372.395 1974.569 0.0031265447 0.0000086739 -0.0000099908 74 0.0720444999 1379.764 1985.172 0.0031433328 0.0000084173 -0.0000096884 75 0.0742198781 1400.440 2014.920 0.0031904363 0.0000077359 -0.0000088870 76 0.0771071510 1427.419 2053.738 0.0032519007 0.0000069269 -0.0000079382 77 0.0801841978 1455.622 2094.316 0.0033161514 0.0000061693 -0.0000070526 78 0.0839911912 1489.777 2143.456 0.0033939608 0.0000053593 -0.0000061091 79 0.0865897611 1512.647 2176.361 0.0034460631 0.0000048759 -0.0000055478 80 0.0912902313 1553.161 2234.652 0.0035383607 0.0000041219 -0.0000046751 81 0.0916158367 1555.928 2238.634 0.0035446653 0.0000040747 -0.0000046207 82 0.0925872275 1564.155 2250.470 0.0035634075 0.0000039377 -0.0000044625 83 0.1010563748 1634.128 2351.146 0.0037228180 0.0000029406 -0.0000033158 84 0.1053662761 1668.611 2400.759 0.0038013755 0.0000025448 -0.0000028628 85 0.1078712881 1688.330 2429.129 0.0038462976 0.0000023425 -0.0000026318 86 0.1107780847 1710.926 2461.641 0.0038977760 0.0000021300 -0.0000023895 87 0.1128631571 1726.952 2484.699 0.0039342871 0.0000019908 -0.0000022312 88 0.3189632934 2903.184 4177.035 0.0066139409 0.0000000119 -0.0000000127 89 0.3982891662 3244.169 4667.636 0.0073907617 0.0000000026 -0.0000000028 90 0.4049022064 3270.991 4706.226 0.0074518658 0.0000000023 -0.0000000024 91 0.4054099992 3273.041 4709.176 0.0074565371 0.0000000023 -0.0000000024 92 0.4097607247 3290.557 4734.378 0.0074964408 0.0000000021 -0.0000000022 93 0.4104988001 3293.519 4738.640 0.0075031892 0.0000000021 -0.0000000022 total 0.1849720051 0.0228173314 -0.0421146595 Wave numbers > 0 and < 100.0 cm^-1 were raised to that value for vibrational H and S. Temperature: 300.00 Kelvin Energy contributions for the gas phase: The standard state is an ideal gas at a pressure of 101300.0 Pa Molar volume (V_m): 24.62 L Hartree kJ/mol kcal/mol K ZPE ......................... 0.184972 485.644 116.072 58409.5 H_trans ..................... 0.002375 6.236 1.490 750.0 H_rot ....................... 0.001425 3.742 0.894 450.0 H_vib ....................... 0.022817 59.907 14.318 7205.1 H_total ..................... 0.026618 69.884 16.703 8405.1 S_trans*T ................... 0.020993 55.117 13.173 6629.1 S_rot*T ..................... 0.017472 45.872 10.964 5517.2 S_vib*T ..................... 0.042115 110.572 26.427 13298.8 S_total*T ................... 0.080580 211.562 50.564 25445.0 H(T) ........................ 0.211590 555.528 132.774 66814.7 S(T)*T ...................... 0.080580 211.562 50.564 25445.0 G(T) ........................ 0.131010 343.966 82.210 41369.7 Total free energy G (electronic energy+ZPE+RRHO): -2679.362760 Hartree Energy contributions for solutions: The standard state is a concentration of c_0 = 1 mol / L: R*T*ln(c_0*V_m) ............. 0.003044 7.991 1.910 961.1 S_trans*T ................... 0.017949 47.126 11.263 5668.0 S_total*T ................... 0.077536 203.571 48.655 24483.9 S(T)*T ...................... 0.077536 203.571 48.655 24483.9 G(T) ........................ 0.134054 351.958 84.120 42330.8 Total free energy G (electronic energy+ZPE+RRHO): -2679.359717 Hartree Writing Hessian file qts_hessian_rs.txt DL-FIND Report: =============== Optimisation algorithm: no optimisation, just calculate the Hessian and thermal corrections Modes assumed to have zero vibrational frequency 6 Temperature .................................... 3.000E+02 K Minimum wave number ............................ 1.000E+02 cm^-1 Finite difference for Hessian calculation ...... 1.000E-02 Step length: simple scaled Maximum step length ............................ 5.000E-01 Scaling step by ................................ 1.000E+00 Coordinate system: Mass-weighted Cartesian coordinates Number of atoms ................................ 33 Number of input geometries ..................... 1 Variables to be optimised ...................... 99 No restart information is written This run has not been restarted. Number of energy evaluations on this processor . 1 Number of steps ................................ 1 Number of accepted steps / line searches ....... 0 Timing report ============= Module CPU time Wall clock time Total ................................. 0.203 (100.00%) 1156.440 (100.00%) seconds Energy and Gradient ................... 0.011 ( 5.25%) 44.262 ( 3.83%) seconds Step direction ........................ 0.000 ( 0.00%) 0.000 ( 0.00%) seconds Coordinate transformation ............. 0.000 ( 0.16%) 0.000 ( 0.00%) seconds Checkpoint file I/O ................... 0.000 ( 0.00%) 0.000 ( 0.00%) seconds XYZ-file I/O .......................... 0.000 ( 0.02%) 0.000 ( 0.00%) seconds exit 0 Timing Analysis by Executable aoforce [ 1] 1111.946 41.0% rdgrad [ 66] 394.978 14.6% ridft [ 66] 1203.090 44.3% define [ 2] 0.518 0.0% ChemShell 3.662 0.1% Total 2714.194 Timing Analysis by Module module # calls time time (exc) percent write_xyz [ 1] 0.000 0.000 0.0% dl-find [ 2] 2714.180 0.282 0.0% turbomole [ 67] 2713.898 2712.990 100.0% set_matrix_element [ 222321] 0.890 0.890 0.0% get_number_of_bqs [ 69] 0.001 0.001 0.0% get_atom_entry [ 2211] 0.014 0.014 0.0% set_matrix_size [ 137] 0.002 0.002 0.0% get_number_of_atoms [ 69] 0.001 0.001 0.0% copy_object [ 2] 0.000 0.000 0.0% read_xyz [ 1] 0.000 0.000 0.0% Other 0.013 0.0% Total 2714.194 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/with_Li2S/GeomOpt/st_st161905.18352539.tgz' ... st_st161905.18352539/ st_st161905.18352539/qts_hessian_rs.txt st_st161905.18352539/qts_reactant.txt st_st161905.18352539/vibmode_0099_mov.xyz st_st161905.18352539/vibmode_0098_mov.xyz st_st161905.18352539/vibmode_0097_mov.xyz st_st161905.18352539/vibmode_0096_mov.xyz st_st161905.18352539/vibmode_0095_mov.xyz st_st161905.18352539/vibmode_0094_mov.xyz st_st161905.18352539/vibmode_0093_mov.xyz st_st161905.18352539/vibmode_0092_mov.xyz st_st161905.18352539/vibmode_0091_mov.xyz st_st161905.18352539/vibmode_0090_mov.xyz st_st161905.18352539/vibmode_0089_mov.xyz st_st161905.18352539/vibmode_0088_mov.xyz st_st161905.18352539/vibmode_0087_mov.xyz st_st161905.18352539/vibmode_0086_mov.xyz st_st161905.18352539/vibmode_0085_mov.xyz st_st161905.18352539/vibmode_0084_mov.xyz st_st161905.18352539/vibmode_0083_mov.xyz st_st161905.18352539/vibmode_0082_mov.xyz st_st161905.18352539/vibmode_0081_mov.xyz st_st161905.18352539/vibmode_0080_mov.xyz st_st161905.18352539/vibmode_0079_mov.xyz st_st161905.18352539/vibmode_0078_mov.xyz st_st161905.18352539/vibmode_0077_mov.xyz st_st161905.18352539/vibmode_0076_mov.xyz st_st161905.18352539/vibmode_0075_mov.xyz st_st161905.18352539/vibmode_0074_mov.xyz st_st161905.18352539/vibmode_0073_mov.xyz st_st161905.18352539/vibmode_0072_mov.xyz st_st161905.18352539/vibmode_0071_mov.xyz st_st161905.18352539/vibmode_0070_mov.xyz st_st161905.18352539/vibmode_0069_mov.xyz st_st161905.18352539/vibmode_0068_mov.xyz st_st161905.18352539/vibmode_0067_mov.xyz st_st161905.18352539/vibmode_0066_mov.xyz st_st161905.18352539/vibmode_0065_mov.xyz st_st161905.18352539/vibmode_0064_mov.xyz st_st161905.18352539/vibmode_0063_mov.xyz st_st161905.18352539/vibmode_0062_mov.xyz st_st161905.18352539/vibmode_0061_mov.xyz st_st161905.18352539/vibmode_0060_mov.xyz st_st161905.18352539/vibmode_0059_mov.xyz st_st161905.18352539/vibmode_0058_mov.xyz st_st161905.18352539/vibmode_0057_mov.xyz st_st161905.18352539/vibmode_0056_mov.xyz st_st161905.18352539/vibmode_0055_mov.xyz st_st161905.18352539/vibmode_0054_mov.xyz st_st161905.18352539/vibmode_0053_mov.xyz st_st161905.18352539/vibmode_0052_mov.xyz st_st161905.18352539/vibmode_0051_mov.xyz st_st161905.18352539/vibmode_0050_mov.xyz st_st161905.18352539/vibmode_0049_mov.xyz st_st161905.18352539/vibmode_0048_mov.xyz st_st161905.18352539/vibmode_0047_mov.xyz st_st161905.18352539/vibmode_0046_mov.xyz st_st161905.18352539/vibmode_0045_mov.xyz st_st161905.18352539/vibmode_0044_mov.xyz st_st161905.18352539/vibmode_0043_mov.xyz st_st161905.18352539/vibmode_0042_mov.xyz st_st161905.18352539/vibmode_0041_mov.xyz st_st161905.18352539/vibmode_0040_mov.xyz st_st161905.18352539/vibmode_0039_mov.xyz st_st161905.18352539/vibmode_0038_mov.xyz st_st161905.18352539/vibmode_0037_mov.xyz st_st161905.18352539/vibmode_0036_mov.xyz st_st161905.18352539/vibmode_0035_mov.xyz st_st161905.18352539/vibmode_0034_mov.xyz st_st161905.18352539/vibmode_0033_mov.xyz st_st161905.18352539/vibmode_0032_mov.xyz st_st161905.18352539/vibmode_0031_mov.xyz st_st161905.18352539/vibmode_0030_mov.xyz st_st161905.18352539/vibmode_0029_mov.xyz st_st161905.18352539/vibmode_0028_mov.xyz st_st161905.18352539/vibmode_0027_mov.xyz st_st161905.18352539/vibmode_0026_mov.xyz st_st161905.18352539/vibmode_0025_mov.xyz st_st161905.18352539/vibmode_0024_mov.xyz st_st161905.18352539/vibmode_0023_mov.xyz st_st161905.18352539/vibmode_0022_mov.xyz st_st161905.18352539/vibmode_0021_mov.xyz st_st161905.18352539/vibmode_0020_mov.xyz st_st161905.18352539/vibmode_0019_mov.xyz st_st161905.18352539/vibmode_0018_mov.xyz st_st161905.18352539/vibmode_0017_mov.xyz st_st161905.18352539/vibmode_0016_mov.xyz st_st161905.18352539/vibmode_0015_mov.xyz st_st161905.18352539/vibmode_0014_mov.xyz st_st161905.18352539/vibmode_0013_mov.xyz st_st161905.18352539/vibmode_0012_mov.xyz st_st161905.18352539/vibmode_0011_mov.xyz st_st161905.18352539/vibmode_0010_mov.xyz st_st161905.18352539/vibmode_0009_mov.xyz st_st161905.18352539/vibmode_0008_mov.xyz st_st161905.18352539/vibmode_0007_mov.xyz st_st161905.18352539/vibmode_0006_mov.xyz st_st161905.18352539/vibmode_0005_mov.xyz st_st161905.18352539/vibmode_0004_mov.xyz st_st161905.18352539/vibmode_0003_mov.xyz st_st161905.18352539/vibmode_0002_mov.xyz st_st161905.18352539/vibmode_0001_mov.xyz st_st161905.18352539/vibspectrum st_st161905.18352539/vib_normal_modes st_st161905.18352539/hessian st_st161905.18352539/dipgrad st_st161905.18352539/amat.tmp st_st161905.18352539/a3mat.tmp st_st161905.18352539/a2mat.tmp st_st161905.18352539/aoforce.log st_st161905.18352539/control st_st161905.18352539/control.dbg st_st161905.18352539/dl-find.result st_st161905.18352539/gradient st_st161905.18352539/energy st_st161905.18352539/geom_opt.xyz st_st161905.18352539/dl-find.gradient st_st161905.18352539/dl-find.energy st_st161905.18352539/dl-find.coo st_st161905.18352539/geom_opt.c st_st161905.18352539/rdgrad.log st_st161905.18352539/out.ccf st_st161905.18352539/cosmo_transfer.tmp st_st161905.18352539/statistics st_st161905.18352539/ridft.log st_st161905.18352539/auxbasis st_st161905.18352539/beta st_st161905.18352539/alpha st_st161905.18352539/basis st_st161905.18352539/define.log st_st161905.18352539/script st_st161905.18352539/point_charges st_st161905.18352539/coord.save st_st161905.18352539/coord st_st161905.18352539/path_force.xyz st_st161905.18352539/path_active.xyz st_st161905.18352539/path.xyz st_st161905.18352539/geom_ini.c st_st161905.18352539/chemsh.err st_st161905.18352539/opt.out st_st161905.18352539/opt.err st_st161905.18352539/opt.chm st_st161905.18352539/crest_best.xyz st_st161905.18352539/chemshell_job.sh ### Cleanup of /tmp/st_st161905.18352539 is done by SYSTEM automatically END_TIME = 2025-08-12 09:38:07 ======================== JOB EFFICIENCY REPORT ======================== Job ID: 18352539 Cluster: justus2 User/Group: st_st161905/st_us-031100 State: COMPLETED (exit code 0) Nodes: 1 Cores per node: 24 CPU Utilized: 16:50:15 CPU Efficiency: 92.55% of 18:11:36 core-walltime Job Wall-clock time: 00:45:29 Memory Utilized: 4.22 GB Memory Efficiency: 8.18% of 51.56 GB