### Setting up shell environment ... ### Printing basic job infos to stdout ... START_TIME = 2025-07-26 07:00:30 HOSTNAME = n0435 JOB USER = st_st161905 JOB NAME = opt JOB ID = 18231300 Submit directory = /lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/carbon/7_Li7 Number of CPUs = 24 Number of nodes = 1 ### Creating RUN directory on local disc and changing to it ... runDIR = /tmp/st_st161905.18231300 Basename of runDIR = st_st161905.18231300 Dirname of runDIR = /tmp Tar archive name = st_st161905.18231300 ### 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_st161905.18231300 (/tmp/st_st161905.18231300=/tmp/st_st161905.18231300) TURBOMOLE_MODE = compute PARA_ARCH = SMP PARNODES = 24 ### Copying input files for job (if required): '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/carbon/7_Li7/chemshell_job.sh' -> '/tmp/st_st161905.18231300/chemshell_job.sh' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/carbon/7_Li7/crest.sbatch' -> '/tmp/st_st161905.18231300/crest.sbatch' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/carbon/7_Li7/opt.chm' -> '/tmp/st_st161905.18231300/opt.chm' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/carbon/7_Li7/opt.err' -> '/tmp/st_st161905.18231300/opt.err' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/carbon/7_Li7/opt.out' -> '/tmp/st_st161905.18231300/opt.out' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/carbon/7_Li7/struc.xyz' -> '/tmp/st_st161905.18231300/struc.xyz' ### Performing Turbomole calculations ... Initialising ChemShell DEVELOPMENT VERSION 3.7_2023_DLF_GPR.dev on linux read_xyz/======================================== Tstep: 0.6 Ttot: 0.6 == dl-find/========================================= Tstep: 0.1 Ttot: 0.6 == dl-find/copy_object/============================= Tstep: 0.0 Ttot: 0.6 == dl-find/get_number_of_atoms/===================== Tstep: 0.0 Ttot: 0.6 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 0.6 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 0.6 == 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 Atom 34 free Atom 35 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 ................................ 35 Number of input geometries ..................... 1 Variables to be optimised ...................... 105 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: 0.1 Ttot: 0.7 == eandg Spin: 0.79243291 Energy calculation finished, energy: -2.257225660E+03 Testing convergence in cycle 1 Max grad 4.3581E-03 Target: 4.5000E-04 converged? no component 52 RMS grad 1.1582E-03 Target: 3.0000E-04 converged? no Predicted step length 2.000E-02 Trust radius 1.000E-01 dl-find/turbomole/=============================== Tstep: 58.1 Ttot: 58.8 == eandg Spin: 0.79254793 Energy calculation finished, energy: -2.257225882E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 2 Energy 2.2208E-04 Target: 1.0000E-06 converged? no Max step 7.3445E-03 Target: 1.8000E-03 converged? no component 52 RMS step 1.9518E-03 Target: 1.2000E-03 converged? no Max grad 4.0533E-03 Target: 4.5000E-04 converged? no component 52 RMS grad 1.0193E-03 Target: 3.0000E-04 converged? no Predicted step length 2.207E-01 Trust radius 2.000E-01 dl-find/turbomole/=============================== Tstep: 23.3 Ttot: 82.2 == eandg Spin: 0.79418371 Energy calculation finished, energy: -2.257227210E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 3 Energy 1.3278E-03 Target: 1.0000E-06 converged? no Max step 7.7971E-02 Target: 1.8000E-03 converged? no component 52 RMS step 1.9518E-02 Target: 1.2000E-03 converged? no Max grad 1.9101E-03 Target: 4.5000E-04 converged? no component 58 RMS grad 7.9494E-04 Target: 3.0000E-04 converged? no Predicted step length 1.911E-01 Trust radius 4.000E-01 dl-find/turbomole/=============================== Tstep: 29.9 Ttot: 112.1 == eandg Spin: 0.79484455 Energy calculation finished, energy: -2.257228070E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 4 Energy 8.5999E-04 Target: 1.0000E-06 converged? no Max step 6.2742E-02 Target: 1.8000E-03 converged? no component 52 RMS step 1.8652E-02 Target: 1.2000E-03 converged? no Max grad 1.6930E-03 Target: 4.5000E-04 converged? no component 13 RMS grad 6.4840E-04 Target: 3.0000E-04 converged? no Predicted step length 3.961E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 33.9 Ttot: 146.0 == eandg Spin: 0.79546908 Energy calculation finished, energy: -2.257228492E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 5 Energy 4.2214E-04 Target: 1.0000E-06 converged? no Max step 1.2996E-01 Target: 1.8000E-03 converged? no component 94 RMS step 3.8652E-02 Target: 1.2000E-03 converged? no Max grad 1.5034E-02 Target: 4.5000E-04 converged? no component 56 RMS grad 2.4048E-03 Target: 3.0000E-04 converged? no Predicted step length 1.029E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 38.9 Ttot: 184.9 == eandg Spin: 0.79521649 Energy calculation finished, energy: -2.257229323E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 6 Energy 8.3116E-04 Target: 1.0000E-06 converged? no Max step 3.4339E-02 Target: 1.8000E-03 converged? no component 58 RMS step 1.0040E-02 Target: 1.2000E-03 converged? no Max grad 1.6284E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 5.1923E-04 Target: 3.0000E-04 converged? no Predicted step length 4.336E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 28.1 Ttot: 213.0 == eandg Spin: 0.79488901 Energy calculation finished, energy: -2.257229445E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 7 Energy 1.2176E-04 Target: 1.0000E-06 converged? no Max step 1.7760E-02 Target: 1.8000E-03 converged? no component 52 RMS step 4.2318E-03 Target: 1.2000E-03 converged? no Max grad 1.1744E-03 Target: 4.5000E-04 converged? no component 103 RMS grad 4.0579E-04 Target: 3.0000E-04 converged? no Predicted step length 1.144E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 25.4 Ttot: 238.4 == eandg Spin: 0.79446878 Energy calculation finished, energy: -2.257229668E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 8 Energy 2.2292E-04 Target: 1.0000E-06 converged? no Max step 3.8786E-02 Target: 1.8000E-03 converged? no component 94 RMS step 1.1161E-02 Target: 1.2000E-03 converged? no Max grad 2.8851E-03 Target: 4.5000E-04 converged? no component 58 RMS grad 5.9579E-04 Target: 3.0000E-04 converged? no Predicted step length 1.969E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 32.7 Ttot: 271.0 == eandg Spin: 0.79443892 Energy calculation finished, energy: -2.257229832E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 9 Energy 1.6390E-04 Target: 1.0000E-06 converged? no Max step 7.6016E-02 Target: 1.8000E-03 converged? no component 94 RMS step 1.9219E-02 Target: 1.2000E-03 converged? no Max grad 4.8484E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 7.8801E-04 Target: 3.0000E-04 converged? no Predicted step length 5.354E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 25.9 Ttot: 296.9 == eandg Spin: 0.79468818 Energy calculation finished, energy: -2.257230013E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 10 Energy 1.8190E-04 Target: 1.0000E-06 converged? no Max step 2.0392E-02 Target: 1.8000E-03 converged? no component 103 RMS step 5.2246E-03 Target: 1.2000E-03 converged? no Max grad 1.2100E-03 Target: 4.5000E-04 converged? no component 103 RMS grad 4.2686E-04 Target: 3.0000E-04 converged? no Predicted step length 1.300E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 30.8 Ttot: 327.7 == eandg Spin: 0.79520961 Energy calculation finished, energy: -2.257230222E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 11 Energy 2.0887E-04 Target: 1.0000E-06 converged? no Max step 5.3982E-02 Target: 1.8000E-03 converged? no component 103 RMS step 1.2687E-02 Target: 1.2000E-03 converged? no Max grad 1.6464E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 3.9803E-04 Target: 3.0000E-04 converged? no Predicted step length 1.058E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 35.0 Ttot: 362.7 == eandg Spin: 0.79536863 Energy calculation finished, energy: -2.257230396E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 12 Energy 1.7370E-04 Target: 1.0000E-06 converged? no Max step 5.1444E-02 Target: 1.8000E-03 converged? no component 103 RMS step 1.0330E-02 Target: 1.2000E-03 converged? no Max grad 2.1811E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 4.2658E-04 Target: 3.0000E-04 converged? no Predicted step length 3.648E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 26.4 Ttot: 389.1 == eandg Spin: 0.79552346 Energy calculation finished, energy: -2.257230786E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 13 Energy 3.8961E-04 Target: 1.0000E-06 converged? no Max step 1.9481E-01 Target: 1.8000E-03 converged? no component 103 RMS step 3.5600E-02 Target: 1.2000E-03 converged? no Max grad 4.0233E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 8.7890E-04 Target: 3.0000E-04 converged? no Predicted step length 4.284E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 33.1 Ttot: 422.2 == eandg Spin: 0.79555213 Energy calculation finished, energy: -2.257230914E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 14 Energy 1.2861E-04 Target: 1.0000E-06 converged? no Max step 2.3545E-01 Target: 1.8000E-03 converged? no component 103 RMS step 4.1803E-02 Target: 1.2000E-03 converged? no Max grad 5.0271E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 1.1126E-03 Target: 3.0000E-04 converged? no Predicted step length 1.083E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 34.3 Ttot: 456.5 == eandg Spin: 0.79531750 Energy calculation finished, energy: -2.257231169E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 15 Energy 2.5504E-04 Target: 1.0000E-06 converged? no Max step 4.5081E-02 Target: 1.8000E-03 converged? no component 103 RMS step 1.0565E-02 Target: 1.2000E-03 converged? no Max grad 1.2048E-03 Target: 4.5000E-04 converged? no component 103 RMS grad 4.3456E-04 Target: 3.0000E-04 converged? no Predicted step length 6.987E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 27.7 Ttot: 484.2 == eandg Spin: 0.79505636 Energy calculation finished, energy: -2.257231356E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 16 Energy 1.8696E-04 Target: 1.0000E-06 converged? no Max step 3.2436E-02 Target: 1.8000E-03 converged? no component 103 RMS step 6.8190E-03 Target: 1.2000E-03 converged? no Max grad 1.4378E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 4.4012E-04 Target: 3.0000E-04 converged? no Predicted step length 2.091E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 25.1 Ttot: 509.3 == eandg Spin: 0.79480788 Energy calculation finished, energy: -2.257231675E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 17 Energy 3.1848E-04 Target: 1.0000E-06 converged? no Max step 1.2647E-01 Target: 1.8000E-03 converged? no component 103 RMS step 2.0404E-02 Target: 1.2000E-03 converged? no Max grad 2.1816E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 6.2004E-04 Target: 3.0000E-04 converged? no Predicted step length 4.864E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 28.5 Ttot: 537.8 == eandg Spin: 0.79481538 Energy calculation finished, energy: -2.257232079E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 18 Energy 4.0454E-04 Target: 1.0000E-06 converged? no Max step 3.0633E-01 Target: 1.8000E-03 converged? no component 103 RMS step 4.7469E-02 Target: 1.2000E-03 converged? no Max grad 7.7095E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 1.1509E-03 Target: 3.0000E-04 converged? no Predicted step length 6.512E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 30.7 Ttot: 568.6 == eandg Spin: 0.79506807 Energy calculation finished, energy: -2.257232489E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 19 Energy 4.0932E-04 Target: 1.0000E-06 converged? no Max step 3.1736E-01 Target: 1.8000E-03 converged? no component 103 RMS step 4.8795E-02 Target: 1.2000E-03 converged? no Max grad 2.1544E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 6.8964E-04 Target: 3.0000E-04 converged? no Predicted step length 3.250E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 35.6 Ttot: 604.2 == eandg Spin: 0.79548213 Energy calculation finished, energy: -2.257232826E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 20 Energy 3.3723E-04 Target: 1.0000E-06 converged? no Max step 2.0959E-01 Target: 1.8000E-03 converged? no component 103 RMS step 3.1718E-02 Target: 1.2000E-03 converged? no Max grad 1.2765E-03 Target: 4.5000E-04 converged? no component 25 RMS grad 5.1416E-04 Target: 3.0000E-04 converged? no Predicted step length 4.315E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 30.4 Ttot: 634.6 == eandg Spin: 0.79602444 Energy calculation finished, energy: -2.257233368E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 21 Energy 5.4194E-04 Target: 1.0000E-06 converged? no Max step 2.8216E-01 Target: 1.8000E-03 converged? no component 103 RMS step 4.2105E-02 Target: 1.2000E-03 converged? no Max grad 3.2445E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 6.7432E-04 Target: 3.0000E-04 converged? no Predicted step length 4.819E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 38.4 Ttot: 673.0 == eandg Spin: 0.79614141 Energy calculation finished, energy: -2.257233596E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 22 Energy 2.2803E-04 Target: 1.0000E-06 converged? no Max step 3.1692E-01 Target: 1.8000E-03 converged? no component 103 RMS step 4.7029E-02 Target: 1.2000E-03 converged? no Max grad 8.1262E-03 Target: 4.5000E-04 converged? no component 70 RMS grad 1.4104E-03 Target: 3.0000E-04 converged? no Predicted step length 1.354E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 35.9 Ttot: 708.9 == eandg Spin: 0.79603766 Energy calculation finished, energy: -2.257233947E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 23 Energy 3.5128E-04 Target: 1.0000E-06 converged? no Max step 8.2188E-02 Target: 1.8000E-03 converged? no component 103 RMS step 1.3213E-02 Target: 1.2000E-03 converged? no Max grad 2.7749E-03 Target: 4.5000E-04 converged? no component 70 RMS grad 7.0765E-04 Target: 3.0000E-04 converged? no Predicted step length 1.634E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 28.3 Ttot: 737.2 == eandg Spin: 0.79567186 Energy calculation finished, energy: -2.257234250E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 24 Energy 3.0323E-04 Target: 1.0000E-06 converged? no Max step 9.1514E-02 Target: 1.8000E-03 converged? no component 103 RMS step 1.5949E-02 Target: 1.2000E-03 converged? no Max grad 1.6269E-03 Target: 4.5000E-04 converged? no component 70 RMS grad 5.1258E-04 Target: 3.0000E-04 converged? no Predicted step length 2.206E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 25.4 Ttot: 762.6 == eandg Spin: 0.79525944 Energy calculation finished, energy: -2.257234450E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 25 Energy 1.9997E-04 Target: 1.0000E-06 converged? no Max step 1.4109E-01 Target: 1.8000E-03 converged? no component 103 RMS step 2.1530E-02 Target: 1.2000E-03 converged? no Max grad 2.4177E-03 Target: 4.5000E-04 converged? no component 70 RMS grad 5.7366E-04 Target: 3.0000E-04 converged? no Predicted step length 3.701E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 28.1 Ttot: 790.7 == eandg Spin: 0.79494653 Energy calculation finished, energy: -2.257234756E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 26 Energy 3.0524E-04 Target: 1.0000E-06 converged? no Max step 2.4240E-01 Target: 1.8000E-03 converged? no component 103 RMS step 3.6122E-02 Target: 1.2000E-03 converged? no Max grad 3.9865E-03 Target: 4.5000E-04 converged? no component 70 RMS grad 7.6490E-04 Target: 3.0000E-04 converged? no Predicted step length 5.515E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 32.1 Ttot: 822.8 == eandg Spin: 0.79471660 Energy calculation finished, energy: -2.257234898E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 27 Energy 1.4261E-04 Target: 1.0000E-06 converged? no Max step 3.2640E-01 Target: 1.8000E-03 converged? no component 103 RMS step 4.8795E-02 Target: 1.2000E-03 converged? no Max grad 5.2157E-03 Target: 4.5000E-04 converged? no component 67 RMS grad 8.9602E-04 Target: 3.0000E-04 converged? no Predicted step length 6.515E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 38.4 Ttot: 861.1 == eandg Spin: 0.79488299 Energy calculation finished, energy: -2.257235088E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 28 Energy 1.8952E-04 Target: 1.0000E-06 converged? no Max step 2.5428E-02 Target: 1.8000E-03 converged? no component 103 RMS step 6.3579E-03 Target: 1.2000E-03 converged? no Max grad 1.3851E-03 Target: 4.5000E-04 converged? no component 44 RMS grad 4.1357E-04 Target: 3.0000E-04 converged? no Predicted step length 9.001E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 25.1 Ttot: 886.2 == eandg Spin: 0.79522756 Energy calculation finished, energy: -2.257235203E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 29 Energy 1.1522E-04 Target: 1.0000E-06 converged? no Max step 3.8407E-02 Target: 1.8000E-03 converged? no component 103 RMS step 8.7844E-03 Target: 1.2000E-03 converged? no Max grad 1.6653E-03 Target: 4.5000E-04 converged? no component 67 RMS grad 4.2040E-04 Target: 3.0000E-04 converged? no Predicted step length 1.065E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 28.4 Ttot: 914.6 == eandg Spin: 0.79534907 Energy calculation finished, energy: -2.257235324E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 30 Energy 1.2159E-04 Target: 1.0000E-06 converged? no Max step 5.0982E-02 Target: 1.8000E-03 converged? no component 103 RMS step 1.0392E-02 Target: 1.2000E-03 converged? no Max grad 2.3069E-03 Target: 4.5000E-04 converged? no component 67 RMS grad 4.6403E-04 Target: 3.0000E-04 converged? no Predicted step length 3.907E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 31.2 Ttot: 945.9 == eandg Spin: 0.79524106 Energy calculation finished, energy: -2.257235500E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 31 Energy 1.7541E-04 Target: 1.0000E-06 converged? no Max step 2.3772E-01 Target: 1.8000E-03 converged? no component 103 RMS step 3.8128E-02 Target: 1.2000E-03 converged? no Max grad 6.6129E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 9.4344E-04 Target: 3.0000E-04 converged? no Predicted step length 2.645E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 38.9 Ttot: 984.8 == eandg Spin: 0.79499128 Energy calculation finished, energy: -2.257235491E+03 Rejecting step, energy 9.331E-06 higher Trust radius 1.322E-01 dl-find/turbomole/=============================== Tstep: 28.3 Ttot: 1013.0 == eandg Spin: 0.79508352 Energy calculation finished, energy: -2.257235606E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 33 Energy 1.0579E-04 Target: 1.0000E-06 converged? no Max step 7.6090E-02 Target: 1.8000E-03 converged? no component 103 RMS step 1.2905E-02 Target: 1.2000E-03 converged? no Max grad 2.2859E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 4.5201E-04 Target: 3.0000E-04 converged? no Predicted step length 6.972E-02 Trust radius 2.645E-01 dl-find/turbomole/=============================== Tstep: 27.2 Ttot: 1040.2 == eandg Spin: 0.79483266 Energy calculation finished, energy: -2.257235604E+03 Rejecting step, energy 2.013E-06 higher Trust radius 3.486E-02 dl-find/turbomole/=============================== Tstep: 29.1 Ttot: 1069.3 == eandg Spin: 0.79490929 Energy calculation finished, energy: -2.257235574E+03 Rejecting step, energy 3.135E-05 higher Trust radius 1.743E-02 dl-find/turbomole/=============================== Tstep: 20.5 Ttot: 1089.8 == eandg Spin: 0.79501086 Energy calculation finished, energy: -2.257235636E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 36 Energy 2.9927E-05 Target: 1.0000E-06 converged? no Max step 6.8289E-03 Target: 1.8000E-03 converged? no component 104 RMS step 1.7010E-03 Target: 1.2000E-03 converged? no Max grad 1.5653E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 3.6557E-04 Target: 3.0000E-04 converged? no Predicted step length 1.417E-01 Trust radius 3.486E-02 dl-find/turbomole/=============================== Tstep: 22.9 Ttot: 1112.7 == eandg Spin: 0.79494499 Energy calculation finished, energy: -2.257235589E+03 Rejecting step, energy 4.668E-05 higher Trust radius 1.743E-02 dl-find/turbomole/=============================== Tstep: 23.0 Ttot: 1135.7 == eandg Spin: 0.79496378 Energy calculation finished, energy: -2.257235569E+03 Rejecting step, energy 6.670E-05 higher Trust radius 8.715E-03 dl-find/turbomole/=============================== Tstep: 19.6 Ttot: 1155.4 == eandg Spin: 0.79499744 Energy calculation finished, energy: -2.257235645E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 39 Energy 9.9160E-06 Target: 1.0000E-06 converged? no Max step 4.9437E-03 Target: 1.8000E-03 converged? no component 103 RMS step 8.5048E-04 Target: 1.2000E-03 converged? yes Max grad 1.3788E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 3.4120E-04 Target: 3.0000E-04 converged? no Predicted step length 1.530E-01 Trust radius 1.743E-02 dl-find/turbomole/=============================== Tstep: 20.3 Ttot: 1175.7 == eandg Spin: 0.79496382 Energy calculation finished, energy: -2.257235582E+03 Rejecting step, energy 6.375E-05 higher Trust radius 8.715E-03 dl-find/turbomole/=============================== Tstep: 20.6 Ttot: 1196.3 == eandg Spin: 0.79496978 Energy calculation finished, energy: -2.257235571E+03 Rejecting step, energy 7.447E-05 higher Trust radius 4.357E-03 dl-find/turbomole/=============================== Tstep: 19.2 Ttot: 1215.5 == eandg Spin: 0.79497800 Energy calculation finished, energy: -2.257235565E+03 Rejecting step, energy 8.012E-05 higher Trust radius 2.179E-03 dl-find/turbomole/=============================== Tstep: 16.7 Ttot: 1232.2 == eandg Spin: 0.79499785 Energy calculation finished, energy: -2.257235645E+03 Rejecting step, energy 4.030E-07 higher Trust radius 1.089E-03 dl-find/turbomole/=============================== Tstep: 20.3 Ttot: 1252.4 == eandg Spin: 0.79499980 Energy calculation finished, energy: -2.257235643E+03 Rejecting step, energy 2.449E-06 higher Trust radius 5.447E-04 dl-find/turbomole/=============================== Tstep: 13.9 Ttot: 1266.3 == eandg Spin: 0.79500121 Energy calculation finished, energy: -2.257235642E+03 Rejecting step, energy 3.198E-06 higher Trust radius 2.723E-04 dl-find/turbomole/=============================== Tstep: 13.8 Ttot: 1280.1 == eandg Spin: 0.79500219 Energy calculation finished, energy: -2.257235646E+03 Testing convergence in cycle 46 Energy 3.7500E-07 Target: 1.0000E-06 converged? yes Max step 1.1998E-04 Target: 1.8000E-03 converged? yes component 103 RMS step 2.6577E-05 Target: 1.2000E-03 converged? yes Max grad 1.3742E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 3.4049E-04 Target: 3.0000E-04 converged? no Predicted step length 4.354E-01 Trust radius 2.723E-04 dl-find/turbomole/=============================== Tstep: 13.7 Ttot: 1293.8 == eandg Spin: 0.79500258 Energy calculation finished, energy: -2.257235642E+03 Rejecting step, energy 3.679E-06 higher Trust radius 1.362E-04 dl-find/turbomole/=============================== Tstep: 13.4 Ttot: 1307.2 == eandg Spin: 0.79500279 Energy calculation finished, energy: -2.257235642E+03 Rejecting step, energy 3.813E-06 higher Trust radius 6.808E-05 dl-find/turbomole/=============================== Tstep: 13.3 Ttot: 1320.5 == eandg Spin: 0.79500284 Energy calculation finished, energy: -2.257235642E+03 Rejecting step, energy 3.879E-06 higher Trust radius 3.404E-05 dl-find/turbomole/=============================== Tstep: 13.2 Ttot: 1333.7 == eandg Spin: 0.79500279 Energy calculation finished, energy: -2.257235646E+03 Testing convergence in cycle 50 Energy 3.5000E-08 Target: 1.0000E-06 converged? yes Max step 1.6545E-05 Target: 1.8000E-03 converged? yes component 103 RMS step 3.3222E-06 Target: 1.2000E-03 converged? yes Max grad 1.3733E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 3.4026E-04 Target: 3.0000E-04 converged? no Predicted step length 1.444E-01 Trust radius 3.404E-05 dl-find/turbomole/=============================== Tstep: 13.4 Ttot: 1347.1 == eandg Spin: 0.79500265 Energy calculation finished, energy: -2.257235642E+03 Rejecting step, energy 3.916E-06 higher Trust radius 1.702E-05 dl-find/turbomole/=============================== Tstep: 13.2 Ttot: 1360.2 == eandg Spin: 0.79500249 Energy calculation finished, energy: -2.257235642E+03 Rejecting step, energy 3.932E-06 higher Trust radius 8.511E-06 dl-find/turbomole/=============================== Tstep: 12.9 Ttot: 1373.2 == eandg Spin: 0.79500231 Energy calculation finished, energy: -2.257235646E+03 Testing convergence in cycle 53 Energy 7.9999E-09 Target: 1.0000E-06 converged? yes Max step 4.7617E-06 Target: 1.8000E-03 converged? yes component 103 RMS step 8.3054E-07 Target: 1.2000E-03 converged? yes Max grad 1.3731E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 3.4022E-04 Target: 3.0000E-04 converged? no Predicted step length 6.050E-01 Trust radius 8.511E-06 dl-find/turbomole/=============================== Tstep: 13.2 Ttot: 1386.3 == eandg Spin: 0.79500212 Energy calculation finished, energy: -2.257235642E+03 Rejecting step, energy 3.942E-06 higher Trust radius 4.255E-06 dl-find/turbomole/=============================== Tstep: 13.1 Ttot: 1399.4 == eandg Spin: 0.79500194 Energy calculation finished, energy: -2.257235646E+03 Testing convergence in cycle 55 Energy 3.0000E-09 Target: 1.0000E-06 converged? yes Max step 2.4813E-06 Target: 1.8000E-03 converged? yes component 103 RMS step 4.1527E-07 Target: 1.2000E-03 converged? yes Max grad 1.3731E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 3.4020E-04 Target: 3.0000E-04 converged? no Predicted step length 5.587E-01 Trust radius 4.255E-06 dl-find/turbomole/=============================== Tstep: 13.1 Ttot: 1412.5 == eandg Spin: 0.79500178 Energy calculation finished, energy: -2.257235642E+03 Rejecting step, energy 3.945E-06 higher Trust radius 2.128E-06 dl-find/turbomole/=============================== Tstep: 13.1 Ttot: 1425.5 == eandg Spin: 0.79500163 Energy calculation finished, energy: -2.257235646E+03 Testing convergence in cycle 57 Energy 2.0000E-09 Target: 1.0000E-06 converged? yes Max step 1.2607E-06 Target: 1.8000E-03 converged? yes component 103 RMS step 2.0764E-07 Target: 1.2000E-03 converged? yes Max grad 1.3731E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 3.4020E-04 Target: 3.0000E-04 converged? no Predicted step length 6.904E+00 Trust radius 2.128E-06 dl-find/turbomole/=============================== Tstep: 13.1 Ttot: 1438.6 == eandg Spin: 0.79500150 Energy calculation finished, energy: -2.257235642E+03 Rejecting step, energy 3.947E-06 higher Trust radius 1.064E-06 dl-find/turbomole/=============================== Tstep: 13.0 Ttot: 1451.6 == eandg Spin: 0.79500138 Energy calculation finished, energy: -2.257235642E+03 Rejecting step, energy 3.947E-06 higher Trust radius 5.319E-07 dl-find/turbomole/=============================== Tstep: 12.8 Ttot: 1464.5 == eandg Spin: 0.79500128 Energy calculation finished, energy: -2.257235642E+03 Rejecting step, energy 3.948E-06 higher Trust radius 2.660E-07 dl-find/turbomole/=============================== Tstep: 12.7 Ttot: 1477.1 == eandg Spin: 0.79500119 Energy calculation finished, energy: -2.257235642E+03 Rejecting step, energy 3.947E-06 higher Trust radius 1.330E-07 dl-find/turbomole/=============================== Tstep: 12.5 Ttot: 1489.7 == eandg Spin: 0.79500112 Energy calculation finished, energy: -2.257235642E+03 Rejecting step, energy 3.948E-06 higher Trust radius 6.649E-08 Step too small, restarting optimiser. Restarting L-BFGS optimiser Testing convergence in cycle 62 Energy 3.9480E-06 Target: 1.0000E-06 converged? no Max step 3.7317E-08 Target: 1.8000E-03 converged? yes component 103 RMS step 6.4886E-09 Target: 1.2000E-03 converged? yes Max grad 1.3731E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 3.4020E-04 Target: 3.0000E-04 converged? no Predicted step length 2.000E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 12.5 Ttot: 1502.1 == eandg Spin: 0.79493068 Energy calculation finished, energy: -2.257235592E+03 Rejecting step, energy 5.009E-05 higher Trust radius 1.000E-02 dl-find/turbomole/=============================== Tstep: 26.3 Ttot: 1528.4 == eandg Spin: 0.79495751 Energy calculation finished, energy: -2.257235585E+03 Rejecting step, energy 5.697E-05 higher Trust radius 5.000E-03 dl-find/turbomole/=============================== Tstep: 23.7 Ttot: 1552.1 == eandg Spin: 0.79498166 Energy calculation finished, energy: -2.257235657E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 65 Energy 1.5009E-05 Target: 1.0000E-06 converged? no Max step 1.9694E-03 Target: 1.8000E-03 converged? no component 65 RMS step 4.8795E-04 Target: 1.2000E-03 converged? yes Max grad 1.0773E-03 Target: 4.5000E-04 converged? no component 44 RMS grad 2.5977E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.255E-02 Trust radius 1.000E-02 dl-find/turbomole/=============================== Tstep: 20.6 Ttot: 1572.7 == eandg Spin: 0.79495493 Energy calculation finished, energy: -2.257235593E+03 Rejecting step, energy 6.372E-05 higher Trust radius 5.000E-03 dl-find/turbomole/=============================== Tstep: 20.7 Ttot: 1593.3 == eandg Spin: 0.79495837 Energy calculation finished, energy: -2.257235585E+03 Rejecting step, energy 7.227E-05 higher Trust radius 2.500E-03 dl-find/turbomole/=============================== Tstep: 18.2 Ttot: 1611.5 == eandg Spin: 0.79496739 Energy calculation finished, energy: -2.257235580E+03 Rejecting step, energy 7.660E-05 higher Trust radius 1.250E-03 dl-find/turbomole/=============================== Tstep: 19.0 Ttot: 1630.5 == eandg Spin: 0.79497300 Energy calculation finished, energy: -2.257235577E+03 Rejecting step, energy 7.955E-05 higher Trust radius 6.250E-04 dl-find/turbomole/=============================== Tstep: 17.4 Ttot: 1647.9 == eandg Spin: 0.79498615 Energy calculation finished, energy: -2.257235659E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 70 Energy 1.5620E-06 Target: 1.0000E-06 converged? no Max step 2.5385E-04 Target: 1.8000E-03 converged? yes component 44 RMS step 6.0994E-05 Target: 1.2000E-03 converged? yes Max grad 1.0589E-03 Target: 4.5000E-04 converged? no component 44 RMS grad 2.5509E-04 Target: 3.0000E-04 converged? yes Predicted step length 5.005E-02 Trust radius 1.250E-03 dl-find/turbomole/=============================== Tstep: 20.2 Ttot: 1668.1 == eandg Spin: 0.79497459 Energy calculation finished, energy: -2.257235579E+03 Rejecting step, energy 7.968E-05 higher Trust radius 6.250E-04 dl-find/turbomole/=============================== Tstep: 20.3 Ttot: 1688.4 == eandg Spin: 0.79497421 Energy calculation finished, energy: -2.257235577E+03 Rejecting step, energy 8.115E-05 higher Trust radius 3.125E-04 dl-find/turbomole/=============================== Tstep: 16.1 Ttot: 1704.5 == eandg Spin: 0.79498470 Energy calculation finished, energy: -2.257235659E+03 Testing convergence in cycle 73 Energy 7.5400E-07 Target: 1.0000E-06 converged? yes Max step 1.2418E-04 Target: 1.8000E-03 converged? yes component 44 RMS step 3.0497E-05 Target: 1.2000E-03 converged? yes Max grad 1.0520E-03 Target: 4.5000E-04 converged? no component 44 RMS grad 2.5352E-04 Target: 3.0000E-04 converged? yes Predicted step length 7.927E-02 Trust radius 3.125E-04 dl-find/turbomole/=============================== Tstep: 20.2 Ttot: 1724.7 == eandg Spin: 0.79497428 Energy calculation finished, energy: -2.257235577E+03 Rejecting step, energy 8.192E-05 higher Trust radius 1.563E-04 dl-find/turbomole/=============================== Tstep: 22.6 Ttot: 1747.3 == eandg Spin: 0.79498421 Energy calculation finished, energy: -2.257235660E+03 Testing convergence in cycle 75 Energy 3.6500E-07 Target: 1.0000E-06 converged? yes Max step 5.9169E-05 Target: 1.8000E-03 converged? yes component 44 RMS step 1.5248E-05 Target: 1.2000E-03 converged? yes Max grad 1.0492E-03 Target: 4.5000E-04 converged? no component 44 RMS grad 2.5293E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.057E-01 Trust radius 1.563E-04 dl-find/turbomole/=============================== Tstep: 20.2 Ttot: 1767.5 == eandg Spin: 0.79497417 Energy calculation finished, energy: -2.257235577E+03 Rejecting step, energy 8.230E-05 higher Trust radius 7.813E-05 dl-find/turbomole/=============================== Tstep: 22.5 Ttot: 1789.9 == eandg Spin: 0.79497432 Energy calculation finished, energy: -2.257235577E+03 Rejecting step, energy 8.247E-05 higher Trust radius 3.906E-05 dl-find/turbomole/=============================== Tstep: 13.4 Ttot: 1803.3 == eandg Spin: 0.79497462 Energy calculation finished, energy: -2.257235577E+03 Rejecting step, energy 8.256E-05 higher Trust radius 1.953E-05 dl-find/turbomole/=============================== Tstep: 13.3 Ttot: 1816.6 == eandg Spin: 0.79497497 Energy calculation finished, energy: -2.257235577E+03 Rejecting step, energy 8.260E-05 higher Trust radius 9.766E-06 dl-find/turbomole/=============================== Tstep: 13.2 Ttot: 1829.8 == eandg Spin: 0.79498512 Energy calculation finished, energy: -2.257235660E+03 Testing convergence in cycle 80 Energy 2.2000E-08 Target: 1.0000E-06 converged? yes Max step 3.3754E-06 Target: 1.8000E-03 converged? yes component 44 RMS step 9.5303E-07 Target: 1.2000E-03 converged? yes Max grad 1.0491E-03 Target: 4.5000E-04 converged? no component 44 RMS grad 2.5291E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.907E-01 Trust radius 9.766E-06 dl-find/turbomole/=============================== Tstep: 20.2 Ttot: 1850.0 == eandg Spin: 0.79497478 Energy calculation finished, energy: -2.257235577E+03 Rejecting step, energy 8.262E-05 higher Trust radius 4.883E-06 dl-find/turbomole/=============================== Tstep: 22.5 Ttot: 1872.5 == eandg Spin: 0.79497485 Energy calculation finished, energy: -2.257235577E+03 Rejecting step, energy 8.264E-05 higher Trust radius 2.441E-06 dl-find/turbomole/=============================== Tstep: 13.3 Ttot: 1885.8 == eandg Spin: 0.79497506 Energy calculation finished, energy: -2.257235577E+03 Rejecting step, energy 8.264E-05 higher Trust radius 1.221E-06 dl-find/turbomole/=============================== Tstep: 13.2 Ttot: 1899.0 == eandg Spin: 0.79498500 Energy calculation finished, energy: -2.257235660E+03 Testing convergence in cycle 84 Energy 2.0000E-09 Target: 1.0000E-06 converged? yes Max step 4.0131E-07 Target: 1.8000E-03 converged? yes component 44 RMS step 1.1913E-07 Target: 1.2000E-03 converged? yes Max grad 1.0490E-03 Target: 4.5000E-04 converged? no component 44 RMS grad 2.5290E-04 Target: 3.0000E-04 converged? yes Predicted step length 9.876E-02 Trust radius 1.221E-06 dl-find/turbomole/=============================== Tstep: 20.3 Ttot: 1919.4 == eandg Spin: 0.79497473 Energy calculation finished, energy: -2.257235577E+03 Rejecting step, energy 8.264E-05 higher Trust radius 6.104E-07 dl-find/turbomole/=============================== Tstep: 22.6 Ttot: 1941.9 == eandg Spin: 0.79498436 Energy calculation finished, energy: -2.257235660E+03 Testing convergence in cycle 86 Energy 2.0000E-09 Target: 1.0000E-06 converged? yes Max step 1.8362E-07 Target: 1.8000E-03 converged? yes component 44 RMS step 5.9564E-08 Target: 1.2000E-03 converged? yes Max grad 1.0490E-03 Target: 4.5000E-04 converged? no component 44 RMS grad 2.5289E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.409E-01 Trust radius 6.104E-07 dl-find/turbomole/=============================== Tstep: 20.3 Ttot: 1962.2 == eandg Spin: 0.79498466 Energy calculation finished, energy: -2.257235660E+03 Testing convergence in cycle 87 Energy 9.9999E-10 Target: 1.0000E-06 converged? yes Max step 1.7803E-07 Target: 1.8000E-03 converged? yes component 44 RMS step 5.9564E-08 Target: 1.2000E-03 converged? yes Max grad 1.0489E-03 Target: 4.5000E-04 converged? no component 44 RMS grad 2.5287E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.397E-01 Trust radius 6.104E-07 dl-find/turbomole/=============================== Tstep: 13.7 Ttot: 1975.9 == eandg Spin: 0.79497399 Energy calculation finished, energy: -2.257235577E+03 Rejecting step, energy 8.264E-05 higher Trust radius 3.052E-07 dl-find/turbomole/=============================== Tstep: 22.6 Ttot: 1998.5 == eandg Spin: 0.79497416 Energy calculation finished, energy: -2.257235577E+03 Rejecting step, energy 8.265E-05 higher Trust radius 1.526E-07 dl-find/turbomole/=============================== Tstep: 13.3 Ttot: 2011.8 == eandg Spin: 0.79497446 Energy calculation finished, energy: -2.257235577E+03 Rejecting step, energy 8.265E-05 higher Trust radius 7.629E-08 Step too small, restarting optimiser. Restarting L-BFGS optimiser Testing convergence in cycle 90 Energy 8.2645E-05 Target: 1.0000E-06 converged? no Max step 2.2361E-08 Target: 1.8000E-03 converged? yes component 44 RMS step 7.4455E-09 Target: 1.2000E-03 converged? yes Max grad 1.0494E-03 Target: 4.5000E-04 converged? no component 44 RMS grad 2.5305E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.000E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 13.2 Ttot: 2025.0 == eandg Spin: 0.79491656 Energy calculation finished, energy: -2.257235612E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 91 Energy 3.4799E-05 Target: 1.0000E-06 converged? no Max step 8.0945E-03 Target: 1.8000E-03 converged? no component 44 RMS step 1.9518E-03 Target: 1.2000E-03 converged? no Max grad 1.2565E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 2.6433E-04 Target: 3.0000E-04 converged? yes Predicted step length 4.722E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 26.2 Ttot: 2051.2 == eandg Spin: 0.79479450 Energy calculation finished, energy: -2.257235664E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 92 Energy 5.1862E-05 Target: 1.0000E-06 converged? no Max step 1.8074E-02 Target: 1.8000E-03 converged? no component 44 RMS step 4.6078E-03 Target: 1.2000E-03 converged? no Max grad 1.3013E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 2.4144E-04 Target: 3.0000E-04 converged? yes Predicted step length 7.458E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 27.4 Ttot: 2078.6 == eandg Spin: 0.79481052 Energy calculation finished, energy: -2.257235717E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 93 Energy 5.3415E-05 Target: 1.0000E-06 converged? no Max step 2.1047E-02 Target: 1.8000E-03 converged? no component 92 RMS step 7.2780E-03 Target: 1.2000E-03 converged? no Max grad 4.2384E-04 Target: 4.5000E-04 converged? yes component 92 RMS grad 1.4928E-04 Target: 3.0000E-04 converged? yes Predicted step length 9.563E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 29.4 Ttot: 2108.0 == eandg Spin: 0.79485308 Energy calculation finished, energy: -2.257235717E+03 Rejecting step, energy 2.450E-07 higher Trust radius 4.782E-02 dl-find/turbomole/=============================== Tstep: 23.8 Ttot: 2131.8 == eandg Spin: 0.79484320 Energy calculation finished, energy: -2.257235722E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 95 Energy 4.9120E-06 Target: 1.0000E-06 converged? no Max step 1.5331E-02 Target: 1.8000E-03 converged? no component 92 RMS step 4.6665E-03 Target: 1.2000E-03 converged? no Max grad 6.4097E-04 Target: 4.5000E-04 converged? no component 44 RMS grad 1.9639E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.267E-01 Trust radius 9.563E-02 dl-find/turbomole/=============================== Tstep: 22.9 Ttot: 2154.7 == eandg Spin: 0.79490659 Energy calculation finished, energy: -2.257235729E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 96 Energy 6.7280E-06 Target: 1.0000E-06 converged? no Max step 3.2063E-02 Target: 1.8000E-03 converged? no component 92 RMS step 9.3330E-03 Target: 1.2000E-03 converged? no Max grad 6.0495E-04 Target: 4.5000E-04 converged? no component 65 RMS grad 1.8141E-04 Target: 3.0000E-04 converged? yes Predicted step length 8.552E-02 Trust radius 1.913E-01 dl-find/turbomole/=============================== Tstep: 23.6 Ttot: 2178.3 == eandg Spin: 0.79493898 Energy calculation finished, energy: -2.257235757E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 97 Energy 2.8029E-05 Target: 1.0000E-06 converged? no Max step 3.2455E-02 Target: 1.8000E-03 converged? no component 92 RMS step 8.3461E-03 Target: 1.2000E-03 converged? no Max grad 8.8836E-04 Target: 4.5000E-04 converged? no component 56 RMS grad 2.1738E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.515E-01 Trust radius 3.825E-01 dl-find/turbomole/=============================== Tstep: 23.3 Ttot: 2201.6 == eandg Spin: 0.79491478 Energy calculation finished, energy: -2.257235817E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 98 Energy 6.0282E-05 Target: 1.0000E-06 converged? no Max step 6.0211E-02 Target: 1.8000E-03 converged? no component 92 RMS step 1.4787E-02 Target: 1.2000E-03 converged? no Max grad 1.3182E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 2.6751E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.847E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 29.8 Ttot: 2231.5 == eandg Spin: 0.79483621 Energy calculation finished, energy: -2.257235765E+03 Rejecting step, energy 5.212E-05 higher Trust radius 9.233E-02 dl-find/turbomole/=============================== Tstep: 30.2 Ttot: 2261.7 == eandg Spin: 0.79487084 Energy calculation finished, energy: -2.257235818E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 100 Energy 9.3800E-07 Target: 1.0000E-06 converged? yes Max step 3.7146E-02 Target: 1.8000E-03 converged? no component 92 RMS step 9.0106E-03 Target: 1.2000E-03 converged? no Max grad 1.6104E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 2.8996E-04 Target: 3.0000E-04 converged? yes Predicted step length 3.640E-02 Trust radius 1.847E-01 dl-find/turbomole/=============================== Tstep: 26.2 Ttot: 2287.9 == eandg Spin: 0.79481648 Energy calculation finished, energy: -2.257235828E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 101 Energy 1.0367E-05 Target: 1.0000E-06 converged? no Max step 1.1690E-02 Target: 1.8000E-03 converged? no component 92 RMS step 3.5523E-03 Target: 1.2000E-03 converged? no Max grad 8.4441E-04 Target: 4.5000E-04 converged? no component 25 RMS grad 2.0068E-04 Target: 3.0000E-04 converged? yes Predicted step length 7.149E-02 Trust radius 3.693E-01 dl-find/turbomole/=============================== Tstep: 24.5 Ttot: 2312.4 == eandg Spin: 0.79473200 Energy calculation finished, energy: -2.257235888E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 102 Energy 5.9462E-05 Target: 1.0000E-06 converged? no Max step 2.5524E-02 Target: 1.8000E-03 converged? no component 92 RMS step 6.9766E-03 Target: 1.2000E-03 converged? no Max grad 7.2323E-04 Target: 4.5000E-04 converged? no component 56 RMS grad 1.9652E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.343E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 25.1 Ttot: 2337.5 == eandg Spin: 0.79470174 Energy calculation finished, energy: -2.257235944E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 103 Energy 5.5763E-05 Target: 1.0000E-06 converged? no Max step 5.3052E-02 Target: 1.8000E-03 converged? no component 92 RMS step 1.3109E-02 Target: 1.2000E-03 converged? no Max grad 1.2658E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 2.3750E-04 Target: 3.0000E-04 converged? yes Predicted step length 3.286E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 27.9 Ttot: 2365.5 == eandg Spin: 0.79468979 Energy calculation finished, energy: -2.257235754E+03 Rejecting step, energy 1.898E-04 higher Trust radius 1.643E-01 dl-find/turbomole/=============================== Tstep: 28.7 Ttot: 2394.1 == eandg Spin: 0.79473665 Energy calculation finished, energy: -2.257235930E+03 Rejecting step, energy 1.336E-05 higher Trust radius 8.216E-02 dl-find/turbomole/=============================== Tstep: 27.3 Ttot: 2421.4 == eandg Spin: 0.79474015 Energy calculation finished, energy: -2.257235953E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 106 Energy 9.6190E-06 Target: 1.0000E-06 converged? no Max step 3.2188E-02 Target: 1.8000E-03 converged? no component 92 RMS step 8.0182E-03 Target: 1.2000E-03 converged? no Max grad 1.4158E-03 Target: 4.5000E-04 converged? no component 23 RMS grad 3.1401E-04 Target: 3.0000E-04 converged? no Predicted step length 2.503E-01 Trust radius 1.643E-01 dl-find/turbomole/=============================== Tstep: 24.4 Ttot: 2445.8 == eandg Spin: 0.79477355 Energy calculation finished, energy: -2.257236040E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 107 Energy 8.7031E-05 Target: 1.0000E-06 converged? no Max step 6.4931E-02 Target: 1.8000E-03 converged? no component 92 RMS step 1.6036E-02 Target: 1.2000E-03 converged? no Max grad 1.1337E-03 Target: 4.5000E-04 converged? no component 23 RMS grad 2.7576E-04 Target: 3.0000E-04 converged? yes Predicted step length 3.103E-01 Trust radius 3.286E-01 dl-find/turbomole/=============================== Tstep: 27.6 Ttot: 2473.4 == eandg Spin: 0.79481125 Energy calculation finished, energy: -2.257235851E+03 Rejecting step, energy 1.889E-04 higher Trust radius 1.552E-01 dl-find/turbomole/=============================== Tstep: 26.7 Ttot: 2500.1 == eandg Spin: 0.79481890 Energy calculation finished, energy: -2.257235935E+03 Rejecting step, energy 1.050E-04 higher Trust radius 7.759E-02 dl-find/turbomole/=============================== Tstep: 25.4 Ttot: 2525.5 == eandg Spin: 0.79481464 Energy calculation finished, energy: -2.257235952E+03 Rejecting step, energy 8.806E-05 higher Trust radius 3.879E-02 dl-find/turbomole/=============================== Tstep: 20.8 Ttot: 2546.2 == eandg Spin: 0.79480891 Energy calculation finished, energy: -2.257236060E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 111 Energy 1.9808E-05 Target: 1.0000E-06 converged? no Max step 1.3852E-02 Target: 1.8000E-03 converged? no component 92 RMS step 3.7858E-03 Target: 1.2000E-03 converged? no Max grad 1.0324E-03 Target: 4.5000E-04 converged? no component 23 RMS grad 2.6260E-04 Target: 3.0000E-04 converged? yes Predicted step length 9.526E-01 Trust radius 7.759E-02 dl-find/turbomole/=============================== Tstep: 22.6 Ttot: 2568.8 == eandg Spin: 0.79480810 Energy calculation finished, energy: -2.257235955E+03 Rejecting step, energy 1.046E-04 higher Trust radius 3.879E-02 dl-find/turbomole/=============================== Tstep: 23.0 Ttot: 2591.8 == eandg Spin: 0.79480685 Energy calculation finished, energy: -2.257235955E+03 Rejecting step, energy 1.051E-04 higher Trust radius 1.940E-02 dl-find/turbomole/=============================== Tstep: 20.1 Ttot: 2612.0 == eandg Spin: 0.79480457 Energy calculation finished, energy: -2.257235971E+03 Rejecting step, energy 8.903E-05 higher Trust radius 9.698E-03 dl-find/turbomole/=============================== Tstep: 19.8 Ttot: 2631.7 == eandg Spin: 0.79480483 Energy calculation finished, energy: -2.257236065E+03 Testing convergence in cycle 115 Energy 5.2100E-06 Target: 1.0000E-06 converged? no Max step 3.4303E-03 Target: 1.8000E-03 converged? no component 99 RMS step 9.4645E-04 Target: 1.2000E-03 converged? yes Max grad 1.0090E-03 Target: 4.5000E-04 converged? no component 23 RMS grad 2.6042E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.622E+00 Trust radius 9.698E-03 dl-find/turbomole/=============================== Tstep: 17.5 Ttot: 2649.2 == eandg Spin: 0.79480270 Energy calculation finished, energy: -2.257235971E+03 Rejecting step, energy 9.469E-05 higher Trust radius 4.849E-03 dl-find/turbomole/=============================== Tstep: 17.4 Ttot: 2666.6 == eandg Spin: 0.79480293 Energy calculation finished, energy: -2.257236068E+03 Testing convergence in cycle 117 Energy 2.4600E-06 Target: 1.0000E-06 converged? no Max step 1.7344E-03 Target: 1.8000E-03 converged? yes component 99 RMS step 4.7322E-04 Target: 1.2000E-03 converged? yes Max grad 1.0196E-03 Target: 4.5000E-04 converged? no component 23 RMS grad 2.5954E-04 Target: 3.0000E-04 converged? yes Predicted step length 8.913E-01 Trust radius 4.849E-03 dl-find/turbomole/=============================== Tstep: 19.7 Ttot: 2686.3 == eandg Spin: 0.79479891 Energy calculation finished, energy: -2.257235973E+03 Rejecting step, energy 9.458E-05 higher Trust radius 2.425E-03 dl-find/turbomole/=============================== Tstep: 19.8 Ttot: 2706.0 == eandg Spin: 0.79479806 Energy calculation finished, energy: -2.257235973E+03 Rejecting step, energy 9.486E-05 higher Trust radius 1.212E-03 dl-find/turbomole/=============================== Tstep: 16.3 Ttot: 2722.4 == eandg Spin: 0.79479788 Energy calculation finished, energy: -2.257235975E+03 Rejecting step, energy 9.307E-05 higher Trust radius 6.061E-04 dl-find/turbomole/=============================== Tstep: 15.0 Ttot: 2737.4 == eandg Spin: 0.79479792 Energy calculation finished, energy: -2.257235977E+03 Rejecting step, energy 9.024E-05 higher Trust radius 3.031E-04 dl-find/turbomole/=============================== Tstep: 13.9 Ttot: 2751.3 == eandg Spin: 0.79479805 Energy calculation finished, energy: -2.257235980E+03 Rejecting step, energy 8.766E-05 higher Trust radius 1.515E-04 dl-find/turbomole/=============================== Tstep: 13.9 Ttot: 2765.2 == eandg Spin: 0.79480164 Energy calculation finished, energy: -2.257236068E+03 Testing convergence in cycle 123 Energy 9.3000E-08 Target: 1.0000E-06 converged? yes Max step 5.6617E-05 Target: 1.8000E-03 converged? yes component 96 RMS step 1.4788E-05 Target: 1.2000E-03 converged? yes Max grad 1.0187E-03 Target: 4.5000E-04 converged? no component 23 RMS grad 2.5949E-04 Target: 3.0000E-04 converged? yes Predicted step length 6.368E-01 Trust radius 1.515E-04 dl-find/turbomole/=============================== Tstep: 19.8 Ttot: 2784.9 == eandg Spin: 0.79479832 Energy calculation finished, energy: -2.257235982E+03 Rejecting step, energy 8.601E-05 higher Trust radius 7.577E-05 dl-find/turbomole/=============================== Tstep: 19.7 Ttot: 2804.6 == eandg Spin: 0.79480066 Energy calculation finished, energy: -2.257236068E+03 Testing convergence in cycle 125 Energy 7.9000E-08 Target: 1.0000E-06 converged? yes Max step 3.4122E-05 Target: 1.8000E-03 converged? yes component 96 RMS step 7.3941E-06 Target: 1.2000E-03 converged? yes Max grad 1.0187E-03 Target: 4.5000E-04 converged? no component 23 RMS grad 2.5944E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.064E+00 Trust radius 7.577E-05 dl-find/turbomole/=============================== Tstep: 19.6 Ttot: 2824.3 == eandg Spin: 0.79479758 Energy calculation finished, energy: -2.257235981E+03 Rejecting step, energy 8.653E-05 higher Trust radius 3.788E-05 dl-find/turbomole/=============================== Tstep: 19.7 Ttot: 2844.0 == eandg Spin: 0.79480032 Energy calculation finished, energy: -2.257236068E+03 Testing convergence in cycle 127 Energy 3.5000E-08 Target: 1.0000E-06 converged? yes Max step 1.6280E-05 Target: 1.8000E-03 converged? yes component 96 RMS step 3.6971E-06 Target: 1.2000E-03 converged? yes Max grad 1.0187E-03 Target: 4.5000E-04 converged? no component 23 RMS grad 2.5943E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.405E+00 Trust radius 3.788E-05 dl-find/turbomole/=============================== Tstep: 19.7 Ttot: 2863.7 == eandg Spin: 0.79479740 Energy calculation finished, energy: -2.257235981E+03 Rejecting step, energy 8.670E-05 higher Trust radius 1.894E-05 dl-find/turbomole/=============================== Tstep: 19.7 Ttot: 2883.5 == eandg Spin: 0.79479719 Energy calculation finished, energy: -2.257235982E+03 Rejecting step, energy 8.622E-05 higher Trust radius 9.471E-06 dl-find/turbomole/=============================== Tstep: 13.5 Ttot: 2896.9 == eandg Spin: 0.79479713 Energy calculation finished, energy: -2.257235982E+03 Rejecting step, energy 8.578E-05 higher Trust radius 4.735E-06 dl-find/turbomole/=============================== Tstep: 13.4 Ttot: 2910.4 == eandg Spin: 0.79480053 Energy calculation finished, energy: -2.257236068E+03 Testing convergence in cycle 131 Energy 4.0000E-09 Target: 1.0000E-06 converged? yes Max step 1.9288E-06 Target: 1.8000E-03 converged? yes component 96 RMS step 4.6213E-07 Target: 1.2000E-03 converged? yes Max grad 1.0186E-03 Target: 4.5000E-04 converged? no component 23 RMS grad 2.5942E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.829E+00 Trust radius 4.735E-06 dl-find/turbomole/=============================== Tstep: 19.7 Ttot: 2930.0 == eandg Spin: 0.79479767 Energy calculation finished, energy: -2.257235982E+03 Rejecting step, energy 8.584E-05 higher Trust radius 2.368E-06 dl-find/turbomole/=============================== Tstep: 19.6 Ttot: 2949.7 == eandg Spin: 0.79480034 Energy calculation finished, energy: -2.257236068E+03 Testing convergence in cycle 133 Energy 2.0000E-09 Target: 1.0000E-06 converged? yes Max step 9.1820E-07 Target: 1.8000E-03 converged? yes component 96 RMS step 2.3107E-07 Target: 1.2000E-03 converged? yes Max grad 1.0186E-03 Target: 4.5000E-04 converged? no component 23 RMS grad 2.5942E-04 Target: 3.0000E-04 converged? yes Predicted step length 5.713E+00 Trust radius 2.368E-06 dl-find/turbomole/=============================== Tstep: 19.7 Ttot: 2969.3 == eandg Spin: 0.79479748 Energy calculation finished, energy: -2.257235982E+03 Rejecting step, energy 8.584E-05 higher Trust radius 1.184E-06 dl-find/turbomole/=============================== Tstep: 19.7 Ttot: 2989.0 == eandg Spin: 0.79480023 Energy calculation finished, energy: -2.257236068E+03 Rejecting step, energy 0.000E+00 higher Trust radius 5.919E-07 dl-find/turbomole/=============================== Tstep: 19.7 Ttot: 3008.7 == eandg Spin: 0.79480043 Energy calculation finished, energy: -2.257236068E+03 Rejecting step, energy 1.000E-09 higher Trust radius 2.960E-07 dl-find/turbomole/=============================== Tstep: 13.6 Ttot: 3022.3 == eandg Spin: 0.79480050 Energy calculation finished, energy: -2.257236068E+03 Rejecting step, energy 0.000E+00 higher Trust radius 1.480E-07 dl-find/turbomole/=============================== Tstep: 13.4 Ttot: 3035.6 == eandg Spin: 0.79480048 Energy calculation finished, energy: -2.257236068E+03 Rejecting step, energy 1.000E-09 higher Trust radius 7.399E-08 Step too small, restarting optimiser. Restarting L-BFGS optimiser Testing convergence in cycle 138 Energy 9.9999E-10 Target: 1.0000E-06 converged? yes Max step 2.9094E-08 Target: 1.8000E-03 converged? yes component 96 RMS step 7.2208E-09 Target: 1.2000E-03 converged? yes Max grad 1.0186E-03 Target: 4.5000E-04 converged? no component 23 RMS grad 2.5943E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.000E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 13.2 Ttot: 3048.8 == eandg Spin: 0.79483878 Energy calculation finished, energy: -2.257236090E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 139 Energy 2.1647E-05 Target: 1.0000E-06 converged? no Max step 7.6630E-03 Target: 1.8000E-03 converged? no component 23 RMS step 1.9518E-03 Target: 1.2000E-03 converged? no Max grad 1.9171E-03 Target: 4.5000E-04 converged? no component 23 RMS grad 3.9758E-04 Target: 3.0000E-04 converged? no Predicted step length 6.560E-03 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 20.7 Ttot: 3069.5 == eandg Spin: 0.79484028 Energy calculation finished, energy: -2.257236103E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 140 Energy 1.3459E-05 Target: 1.0000E-06 converged? no Max step 2.6778E-03 Target: 1.8000E-03 converged? no component 23 RMS step 6.4023E-04 Target: 1.2000E-03 converged? yes Max grad 7.9791E-04 Target: 4.5000E-04 converged? no component 23 RMS grad 2.2049E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.329E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 21.0 Ttot: 3090.5 == eandg Spin: 0.79486735 Energy calculation finished, energy: -2.257236136E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 141 Energy 3.2837E-05 Target: 1.0000E-06 converged? no Max step 7.2339E-03 Target: 1.8000E-03 converged? no component 96 RMS step 2.2731E-03 Target: 1.2000E-03 converged? no Max grad 5.2740E-04 Target: 4.5000E-04 converged? no component 96 RMS grad 1.5712E-04 Target: 3.0000E-04 converged? yes Predicted step length 4.313E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.0 Ttot: 3113.5 == eandg Spin: 0.79492508 Energy calculation finished, energy: -2.257236178E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 142 Energy 4.2308E-05 Target: 1.0000E-06 converged? no Max step 1.4454E-02 Target: 1.8000E-03 converged? no component 96 RMS step 4.2087E-03 Target: 1.2000E-03 converged? no Max grad 1.1329E-03 Target: 4.5000E-04 converged? no component 23 RMS grad 2.4234E-04 Target: 3.0000E-04 converged? yes Predicted step length 5.605E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.5 Ttot: 3137.0 == eandg Spin: 0.79496267 Energy calculation finished, energy: -2.257236217E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 143 Energy 3.8901E-05 Target: 1.0000E-06 converged? no Max step 2.2107E-02 Target: 1.8000E-03 converged? no component 96 RMS step 5.4700E-03 Target: 1.2000E-03 converged? no Max grad 1.0334E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 2.2472E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.542E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 22.3 Ttot: 3159.3 == eandg Spin: 0.79491902 Energy calculation finished, energy: -2.257236131E+03 Rejecting step, energy 8.581E-05 higher Trust radius 7.709E-02 dl-find/turbomole/=============================== Tstep: 30.3 Ttot: 3189.6 == eandg Spin: 0.79491916 Energy calculation finished, energy: -2.257236220E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 145 Energy 2.8770E-06 Target: 1.0000E-06 converged? no Max step 3.3140E-02 Target: 1.8000E-03 converged? no component 96 RMS step 7.5229E-03 Target: 1.2000E-03 converged? no Max grad 3.0535E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 5.2096E-04 Target: 3.0000E-04 converged? no Predicted step length 7.032E-02 Trust radius 1.542E-01 dl-find/turbomole/=============================== Tstep: 26.7 Ttot: 3216.3 == eandg Spin: 0.79493129 Energy calculation finished, energy: -2.257236266E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 146 Energy 4.5649E-05 Target: 1.0000E-06 converged? no Max step 3.0089E-02 Target: 1.8000E-03 converged? no component 96 RMS step 6.8621E-03 Target: 1.2000E-03 converged? no Max grad 1.3415E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 2.2783E-04 Target: 3.0000E-04 converged? yes Predicted step length 6.195E-02 Trust radius 3.083E-01 dl-find/turbomole/=============================== Tstep: 24.9 Ttot: 3241.2 == eandg Spin: 0.79488569 Energy calculation finished, energy: -2.257236288E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 147 Energy 2.1889E-05 Target: 1.0000E-06 converged? no Max step 2.6939E-02 Target: 1.8000E-03 converged? no component 96 RMS step 6.0458E-03 Target: 1.2000E-03 converged? no Max grad 6.8928E-04 Target: 4.5000E-04 converged? no component 44 RMS grad 1.8336E-04 Target: 3.0000E-04 converged? yes Predicted step length 9.919E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 24.4 Ttot: 3265.7 == eandg Spin: 0.79478405 Energy calculation finished, energy: -2.257236120E+03 Rejecting step, energy 1.672E-04 higher Trust radius 4.959E-02 dl-find/turbomole/=============================== Tstep: 26.4 Ttot: 3292.1 == eandg Spin: 0.79480728 Energy calculation finished, energy: -2.257236119E+03 Rejecting step, energy 1.682E-04 higher Trust radius 2.480E-02 dl-find/turbomole/=============================== Tstep: 20.5 Ttot: 3312.6 == eandg Spin: 0.79482946 Energy calculation finished, energy: -2.257236098E+03 Rejecting step, energy 1.894E-04 higher Trust radius 1.240E-02 dl-find/turbomole/=============================== Tstep: 20.1 Ttot: 3332.7 == eandg Spin: 0.79486207 Energy calculation finished, energy: -2.257236292E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 151 Energy 4.3220E-06 Target: 1.0000E-06 converged? no Max step 5.3339E-03 Target: 1.8000E-03 converged? no component 96 RMS step 1.2100E-03 Target: 1.2000E-03 converged? no Max grad 7.0341E-04 Target: 4.5000E-04 converged? no component 44 RMS grad 1.8550E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.722E-01 Trust radius 2.480E-02 dl-find/turbomole/=============================== Tstep: 25.8 Ttot: 3358.5 == eandg Spin: 0.79483811 Energy calculation finished, energy: -2.257236105E+03 Rejecting step, energy 1.868E-04 higher Trust radius 1.240E-02 dl-find/turbomole/=============================== Tstep: 20.9 Ttot: 3379.4 == eandg Spin: 0.79483890 Energy calculation finished, energy: -2.257236102E+03 Rejecting step, energy 1.900E-04 higher Trust radius 6.199E-03 dl-find/turbomole/=============================== Tstep: 17.2 Ttot: 3396.6 == eandg Spin: 0.79485880 Energy calculation finished, energy: -2.257236296E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 154 Energy 4.5170E-06 Target: 1.0000E-06 converged? no Max step 2.6617E-03 Target: 1.8000E-03 converged? no component 96 RMS step 6.0498E-04 Target: 1.2000E-03 converged? yes Max grad 7.0356E-04 Target: 4.5000E-04 converged? no component 44 RMS grad 1.8579E-04 Target: 3.0000E-04 converged? yes Predicted step length 5.281E-01 Trust radius 1.240E-02 dl-find/turbomole/=============================== Tstep: 23.2 Ttot: 3419.7 == eandg Spin: 0.79483887 Energy calculation finished, energy: -2.257236106E+03 Rejecting step, energy 1.904E-04 higher Trust radius 6.199E-03 dl-find/turbomole/=============================== Tstep: 23.2 Ttot: 3442.9 == eandg Spin: 0.79484073 Energy calculation finished, energy: -2.257236102E+03 Rejecting step, energy 1.940E-04 higher Trust radius 3.100E-03 dl-find/turbomole/=============================== Tstep: 16.8 Ttot: 3459.7 == eandg Spin: 0.79484256 Energy calculation finished, energy: -2.257236101E+03 Rejecting step, energy 1.958E-04 higher Trust radius 1.550E-03 dl-find/turbomole/=============================== Tstep: 16.5 Ttot: 3476.2 == eandg Spin: 0.79485932 Energy calculation finished, energy: -2.257236301E+03 Testing convergence in cycle 158 Energy 4.6690E-06 Target: 1.0000E-06 converged? no Max step 6.5119E-04 Target: 1.8000E-03 converged? yes component 96 RMS step 1.5124E-04 Target: 1.2000E-03 converged? yes Max grad 7.0296E-04 Target: 4.5000E-04 converged? no component 44 RMS grad 1.8576E-04 Target: 3.0000E-04 converged? yes Predicted step length 7.280E-01 Trust radius 1.550E-03 dl-find/turbomole/=============================== Tstep: 23.3 Ttot: 3499.5 == eandg Spin: 0.79484256 Energy calculation finished, energy: -2.257236101E+03 Rejecting step, energy 2.004E-04 higher Trust radius 7.749E-04 dl-find/turbomole/=============================== Tstep: 23.1 Ttot: 3522.6 == eandg Spin: 0.79485813 Energy calculation finished, energy: -2.257236302E+03 Testing convergence in cycle 160 Energy 6.2300E-07 Target: 1.0000E-06 converged? yes Max step 3.2495E-04 Target: 1.8000E-03 converged? yes component 96 RMS step 7.5622E-05 Target: 1.2000E-03 converged? yes Max grad 7.0240E-04 Target: 4.5000E-04 converged? no component 44 RMS grad 1.8569E-04 Target: 3.0000E-04 converged? yes Predicted step length 7.994E-01 Trust radius 7.749E-04 dl-find/turbomole/=============================== Tstep: 23.2 Ttot: 3545.8 == eandg Spin: 0.79484218 Energy calculation finished, energy: -2.257236101E+03 Rejecting step, energy 2.010E-04 higher Trust radius 3.874E-04 dl-find/turbomole/=============================== Tstep: 23.2 Ttot: 3569.0 == eandg Spin: 0.79484217 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.013E-04 higher Trust radius 1.937E-04 dl-find/turbomole/=============================== Tstep: 13.7 Ttot: 3582.7 == eandg Spin: 0.79485821 Energy calculation finished, energy: -2.257236302E+03 Testing convergence in cycle 163 Energy 1.5900E-07 Target: 1.0000E-06 converged? yes Max step 7.8624E-05 Target: 1.8000E-03 converged? yes component 96 RMS step 1.8905E-05 Target: 1.2000E-03 converged? yes Max grad 7.0233E-04 Target: 4.5000E-04 converged? no component 44 RMS grad 1.8568E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.179E+00 Trust radius 1.937E-04 dl-find/turbomole/=============================== Tstep: 23.2 Ttot: 3605.9 == eandg Spin: 0.79484240 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.014E-04 higher Trust radius 9.686E-05 dl-find/turbomole/=============================== Tstep: 23.3 Ttot: 3629.1 == eandg Spin: 0.79484232 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.015E-04 higher Trust radius 4.843E-05 dl-find/turbomole/=============================== Tstep: 13.5 Ttot: 3642.6 == eandg Spin: 0.79485819 Energy calculation finished, energy: -2.257236302E+03 Testing convergence in cycle 166 Energy 4.0000E-08 Target: 1.0000E-06 converged? yes Max step 1.9333E-05 Target: 1.8000E-03 converged? yes component 96 RMS step 4.7264E-06 Target: 1.2000E-03 converged? yes Max grad 7.0227E-04 Target: 4.5000E-04 converged? no component 44 RMS grad 1.8568E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.715E+00 Trust radius 4.843E-05 dl-find/turbomole/=============================== Tstep: 23.2 Ttot: 3665.8 == eandg Spin: 0.79484241 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.015E-04 higher Trust radius 2.422E-05 dl-find/turbomole/=============================== Tstep: 23.2 Ttot: 3689.0 == eandg Spin: 0.79485797 Energy calculation finished, energy: -2.257236302E+03 Testing convergence in cycle 168 Energy 2.0000E-08 Target: 1.0000E-06 converged? yes Max step 9.5659E-06 Target: 1.8000E-03 converged? yes component 96 RMS step 2.3632E-06 Target: 1.2000E-03 converged? yes Max grad 7.0227E-04 Target: 4.5000E-04 converged? no component 44 RMS grad 1.8568E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.743E+00 Trust radius 2.422E-05 dl-find/turbomole/=============================== Tstep: 23.3 Ttot: 3712.3 == eandg Spin: 0.79484233 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.015E-04 higher Trust radius 1.211E-05 dl-find/turbomole/=============================== Tstep: 23.2 Ttot: 3735.5 == eandg Spin: 0.79485795 Energy calculation finished, energy: -2.257236302E+03 Testing convergence in cycle 170 Energy 1.1000E-08 Target: 1.0000E-06 converged? yes Max step 4.7471E-06 Target: 1.8000E-03 converged? yes component 96 RMS step 1.1816E-06 Target: 1.2000E-03 converged? yes Max grad 7.0226E-04 Target: 4.5000E-04 converged? no component 44 RMS grad 1.8568E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.895E+00 Trust radius 1.211E-05 dl-find/turbomole/=============================== Tstep: 23.1 Ttot: 3758.7 == eandg Spin: 0.79484232 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.015E-04 higher Trust radius 6.054E-06 dl-find/turbomole/=============================== Tstep: 23.2 Ttot: 3781.8 == eandg Spin: 0.79485794 Energy calculation finished, energy: -2.257236302E+03 Testing convergence in cycle 172 Energy 4.9999E-09 Target: 1.0000E-06 converged? yes Max step 2.3273E-06 Target: 1.8000E-03 converged? yes component 98 RMS step 5.9080E-07 Target: 1.2000E-03 converged? yes Max grad 7.0226E-04 Target: 4.5000E-04 converged? no component 44 RMS grad 1.8568E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.981E+00 Trust radius 6.054E-06 dl-find/turbomole/=============================== Tstep: 23.2 Ttot: 3805.0 == eandg Spin: 0.79484232 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.016E-04 higher Trust radius 3.027E-06 dl-find/turbomole/=============================== Tstep: 23.2 Ttot: 3828.1 == eandg Spin: 0.79485794 Energy calculation finished, energy: -2.257236302E+03 Testing convergence in cycle 174 Energy 2.0000E-09 Target: 1.0000E-06 converged? yes Max step 1.1678E-06 Target: 1.8000E-03 converged? yes component 98 RMS step 2.9540E-07 Target: 1.2000E-03 converged? yes Max grad 7.0226E-04 Target: 4.5000E-04 converged? no component 44 RMS grad 1.8568E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.921E+00 Trust radius 3.027E-06 dl-find/turbomole/=============================== Tstep: 23.2 Ttot: 3851.3 == eandg Spin: 0.79484232 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.016E-04 higher Trust radius 1.513E-06 dl-find/turbomole/=============================== Tstep: 23.1 Ttot: 3874.5 == eandg Spin: 0.79484225 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.016E-04 higher Trust radius 7.567E-07 dl-find/turbomole/=============================== Tstep: 13.5 Ttot: 3888.0 == eandg Spin: 0.79484232 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.016E-04 higher Trust radius 3.784E-07 dl-find/turbomole/=============================== Tstep: 13.2 Ttot: 3901.2 == eandg Spin: 0.79484251 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.016E-04 higher Trust radius 1.892E-07 dl-find/turbomole/=============================== Tstep: 13.2 Ttot: 3914.4 == eandg Spin: 0.79485854 Energy calculation finished, energy: -2.257236302E+03 Rejecting step, energy 0.000E+00 higher Trust radius 9.459E-08 Step too small, restarting optimiser. Restarting L-BFGS optimiser Testing convergence in cycle 179 Energy 0.0000E+00 Target: 1.0000E-06 converged? yes Max step 3.6744E-08 Target: 1.8000E-03 converged? yes component 98 RMS step 9.2312E-09 Target: 1.2000E-03 converged? yes Max grad 7.0226E-04 Target: 4.5000E-04 converged? no component 44 RMS grad 1.8568E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.000E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.1 Ttot: 3937.5 == eandg Spin: 0.79483207 Energy calculation finished, energy: -2.257236106E+03 Rejecting step, energy 1.956E-04 higher Trust radius 1.000E-02 dl-find/turbomole/=============================== Tstep: 23.6 Ttot: 3961.1 == eandg Spin: 0.79484175 Energy calculation finished, energy: -2.257236106E+03 Rejecting step, energy 1.962E-04 higher Trust radius 5.000E-03 dl-find/turbomole/=============================== Tstep: 21.3 Ttot: 3982.4 == eandg Spin: 0.79484499 Energy calculation finished, energy: -2.257236102E+03 Rejecting step, energy 1.995E-04 higher Trust radius 2.500E-03 dl-find/turbomole/=============================== Tstep: 20.7 Ttot: 4003.1 == eandg Spin: 0.79484565 Energy calculation finished, energy: -2.257236103E+03 Rejecting step, energy 1.989E-04 higher Trust radius 1.250E-03 dl-find/turbomole/=============================== Tstep: 18.0 Ttot: 4021.1 == eandg Spin: 0.79484636 Energy calculation finished, energy: -2.257236102E+03 Rejecting step, energy 1.996E-04 higher Trust radius 6.250E-04 dl-find/turbomole/=============================== Tstep: 15.5 Ttot: 4036.6 == eandg Spin: 0.79484664 Energy calculation finished, energy: -2.257236101E+03 Rejecting step, energy 2.006E-04 higher Trust radius 3.125E-04 dl-find/turbomole/=============================== Tstep: 15.3 Ttot: 4051.8 == eandg Spin: 0.79484658 Energy calculation finished, energy: -2.257236101E+03 Rejecting step, energy 2.011E-04 higher Trust radius 1.563E-04 dl-find/turbomole/=============================== Tstep: 15.0 Ttot: 4066.8 == eandg Spin: 0.79484647 Energy calculation finished, energy: -2.257236101E+03 Rejecting step, energy 2.013E-04 higher Trust radius 7.813E-05 dl-find/turbomole/=============================== Tstep: 13.7 Ttot: 4080.5 == eandg Spin: 0.79484632 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.014E-04 higher Trust radius 3.906E-05 dl-find/turbomole/=============================== Tstep: 13.6 Ttot: 4094.1 == eandg Spin: 0.79484615 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.015E-04 higher Trust radius 1.953E-05 dl-find/turbomole/=============================== Tstep: 13.5 Ttot: 4107.6 == eandg Spin: 0.79484598 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.015E-04 higher Trust radius 9.766E-06 dl-find/turbomole/=============================== Tstep: 13.2 Ttot: 4120.8 == eandg Spin: 0.79484582 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.015E-04 higher Trust radius 4.883E-06 dl-find/turbomole/=============================== Tstep: 13.2 Ttot: 4134.0 == eandg Spin: 0.79484567 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.015E-04 higher Trust radius 2.441E-06 dl-find/turbomole/=============================== Tstep: 13.1 Ttot: 4147.1 == eandg Spin: 0.79484555 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.016E-04 higher Trust radius 1.221E-06 dl-find/turbomole/=============================== Tstep: 12.9 Ttot: 4160.0 == eandg Spin: 0.79484544 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.016E-04 higher Trust radius 6.104E-07 dl-find/turbomole/=============================== Tstep: 12.8 Ttot: 4172.8 == eandg Spin: 0.79484534 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.016E-04 higher Trust radius 3.052E-07 dl-find/turbomole/=============================== Tstep: 12.7 Ttot: 4185.6 == eandg Spin: 0.79485966 Energy calculation finished, energy: -2.257236302E+03 Rejecting step, energy 0.000E+00 higher Trust radius 1.526E-07 dl-find/turbomole/=============================== Tstep: 23.2 Ttot: 4208.8 == eandg Spin: 0.79485947 Energy calculation finished, energy: -2.257236302E+03 Testing convergence in cycle 197 Energy 2.0000E-09 Target: 1.0000E-06 converged? yes Max step 5.6321E-08 Target: 1.8000E-03 converged? yes component 44 RMS step 1.4891E-08 Target: 1.2000E-03 converged? yes Max grad 7.0221E-04 Target: 4.5000E-04 converged? no component 44 RMS grad 1.8568E-04 Target: 3.0000E-04 converged? yes Inverting BFGS direction Predicted step length 8.230E-02 Trust radius 1.526E-07 dl-find/turbomole/=============================== Tstep: 13.6 Ttot: 4222.4 == eandg Spin: 0.79485913 Energy calculation finished, energy: -2.257236302E+03 Rejecting step, energy 0.000E+00 higher Trust radius 7.629E-08 Step too small, restarting optimiser. Restarting L-BFGS optimiser Testing convergence in cycle 198 Energy 0.0000E+00 Target: 1.0000E-06 converged? yes Max step 2.8179E-08 Target: 1.8000E-03 converged? yes component 44 RMS step 7.4455E-09 Target: 1.2000E-03 converged? yes Max grad 7.0218E-04 Target: 4.5000E-04 converged? no component 44 RMS grad 1.8568E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.000E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 13.4 Ttot: 4235.9 == eandg Spin: 0.79483183 Energy calculation finished, energy: -2.257236106E+03 Rejecting step, energy 1.956E-04 higher Trust radius 1.000E-02 dl-find/turbomole/=============================== Tstep: 23.6 Ttot: 4259.5 == eandg Spin: 0.79484160 Energy calculation finished, energy: -2.257236106E+03 Rejecting step, energy 1.962E-04 higher Trust radius 5.000E-03 dl-find/turbomole/=============================== Tstep: 21.3 Ttot: 4280.8 == eandg Spin: 0.79484493 Energy calculation finished, energy: -2.257236102E+03 Rejecting step, energy 1.995E-04 higher Trust radius 2.500E-03 dl-find/turbomole/=============================== Tstep: 20.8 Ttot: 4301.5 == eandg Spin: 0.79484562 Energy calculation finished, energy: -2.257236103E+03 Rejecting step, energy 1.989E-04 higher Trust radius 1.250E-03 dl-find/turbomole/=============================== Tstep: 18.1 Ttot: 4319.7 == eandg Spin: 0.79484633 Energy calculation finished, energy: -2.257236102E+03 Rejecting step, energy 1.996E-04 higher Trust radius 6.250E-04 dl-find/turbomole/=============================== Tstep: 15.5 Ttot: 4335.2 == eandg Spin: 0.79484662 Energy calculation finished, energy: -2.257236101E+03 Rejecting step, energy 2.006E-04 higher Trust radius 3.125E-04 dl-find/turbomole/=============================== Tstep: 15.3 Ttot: 4350.4 == eandg Spin: 0.79484657 Energy calculation finished, energy: -2.257236101E+03 Rejecting step, energy 2.011E-04 higher Trust radius 1.563E-04 dl-find/turbomole/=============================== Tstep: 15.0 Ttot: 4365.4 == eandg Spin: 0.79484646 Energy calculation finished, energy: -2.257236101E+03 Rejecting step, energy 2.013E-04 higher Trust radius 7.813E-05 dl-find/turbomole/=============================== Tstep: 13.7 Ttot: 4379.1 == eandg Spin: 0.79484631 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.014E-04 higher Trust radius 3.906E-05 dl-find/turbomole/=============================== Tstep: 13.6 Ttot: 4392.7 == eandg Spin: 0.79484614 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.015E-04 higher Trust radius 1.953E-05 dl-find/turbomole/=============================== Tstep: 13.5 Ttot: 4406.2 == eandg Spin: 0.79484597 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.015E-04 higher Trust radius 9.766E-06 dl-find/turbomole/=============================== Tstep: 13.3 Ttot: 4419.5 == eandg Spin: 0.79484581 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.015E-04 higher Trust radius 4.883E-06 dl-find/turbomole/=============================== Tstep: 13.2 Ttot: 4432.7 == eandg Spin: 0.79484567 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.016E-04 higher Trust radius 2.441E-06 dl-find/turbomole/=============================== Tstep: 13.0 Ttot: 4445.8 == eandg Spin: 0.79484554 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.016E-04 higher Trust radius 1.221E-06 dl-find/turbomole/=============================== Tstep: 13.0 Ttot: 4458.8 == eandg Spin: 0.79484544 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.016E-04 higher Trust radius 6.104E-07 dl-find/turbomole/=============================== Tstep: 12.8 Ttot: 4471.6 == eandg Spin: 0.79484534 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.016E-04 higher Trust radius 3.052E-07 dl-find/turbomole/=============================== Tstep: 12.7 Ttot: 4484.2 == eandg Spin: 0.79485966 Energy calculation finished, energy: -2.257236302E+03 Rejecting step, energy 1.000E-09 higher Trust radius 1.526E-07 dl-find/turbomole/=============================== Tstep: 23.2 Ttot: 4507.4 == eandg Spin: 0.79485947 Energy calculation finished, energy: -2.257236302E+03 Rejecting step, energy 0.000E+00 higher Trust radius 7.629E-08 Step too small, restarting optimiser. Restarting L-BFGS optimiser Testing convergence in cycle 216 Energy 0.0000E+00 Target: 1.0000E-06 converged? yes Max step 2.8157E-08 Target: 1.8000E-03 converged? yes component 44 RMS step 7.4455E-09 Target: 1.2000E-03 converged? yes Max grad 7.0221E-04 Target: 4.5000E-04 converged? no component 44 RMS grad 1.8567E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.000E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 13.6 Ttot: 4521.0 == eandg Spin: 0.79483214 Energy calculation finished, energy: -2.257236106E+03 Rejecting step, energy 1.956E-04 higher Trust radius 1.000E-02 dl-find/turbomole/=============================== Tstep: 23.7 Ttot: 4544.7 == eandg Spin: 0.79484174 Energy calculation finished, energy: -2.257236106E+03 Rejecting step, energy 1.962E-04 higher Trust radius 5.000E-03 dl-find/turbomole/=============================== Tstep: 21.3 Ttot: 4566.0 == eandg Spin: 0.79484498 Energy calculation finished, energy: -2.257236102E+03 Rejecting step, energy 1.995E-04 higher Trust radius 2.500E-03 dl-find/turbomole/=============================== Tstep: 20.6 Ttot: 4586.7 == eandg Spin: 0.79484564 Energy calculation finished, energy: -2.257236103E+03 Rejecting step, energy 1.989E-04 higher Trust radius 1.250E-03 dl-find/turbomole/=============================== Tstep: 18.0 Ttot: 4604.7 == eandg Spin: 0.79484635 Energy calculation finished, energy: -2.257236102E+03 Rejecting step, energy 1.996E-04 higher Trust radius 6.250E-04 dl-find/turbomole/=============================== Tstep: 15.5 Ttot: 4620.2 == eandg Spin: 0.79484664 Energy calculation finished, energy: -2.257236101E+03 Rejecting step, energy 2.006E-04 higher Trust radius 3.125E-04 dl-find/turbomole/=============================== Tstep: 15.2 Ttot: 4635.4 == eandg Spin: 0.79484658 Energy calculation finished, energy: -2.257236101E+03 Rejecting step, energy 2.011E-04 higher Trust radius 1.563E-04 dl-find/turbomole/=============================== Tstep: 15.0 Ttot: 4650.4 == eandg Spin: 0.79484647 Energy calculation finished, energy: -2.257236101E+03 Rejecting step, energy 2.013E-04 higher Trust radius 7.813E-05 dl-find/turbomole/=============================== Tstep: 13.7 Ttot: 4664.0 == eandg Spin: 0.79484632 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.014E-04 higher Trust radius 3.906E-05 dl-find/turbomole/=============================== Tstep: 13.5 Ttot: 4677.6 == eandg Spin: 0.79484615 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.015E-04 higher Trust radius 1.953E-05 dl-find/turbomole/=============================== Tstep: 13.5 Ttot: 4691.1 == eandg Spin: 0.79484598 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.015E-04 higher Trust radius 9.766E-06 dl-find/turbomole/=============================== Tstep: 13.3 Ttot: 4704.3 == eandg Spin: 0.79484582 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.015E-04 higher Trust radius 4.883E-06 dl-find/turbomole/=============================== Tstep: 13.2 Ttot: 4717.5 == eandg Spin: 0.79484567 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.016E-04 higher Trust radius 2.441E-06 dl-find/turbomole/=============================== Tstep: 13.1 Ttot: 4730.6 == eandg Spin: 0.79484555 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.016E-04 higher Trust radius 1.221E-06 dl-find/turbomole/=============================== Tstep: 12.9 Ttot: 4743.5 == eandg Spin: 0.79484544 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.016E-04 higher Trust radius 6.104E-07 dl-find/turbomole/=============================== Tstep: 12.9 Ttot: 4756.4 == eandg Spin: 0.79484534 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.016E-04 higher Trust radius 3.052E-07 dl-find/turbomole/=============================== Tstep: 12.7 Ttot: 4769.1 == eandg Spin: 0.79484526 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.016E-04 higher Trust radius 1.526E-07 dl-find/turbomole/=============================== Tstep: 12.7 Ttot: 4781.8 == eandg Spin: 0.79485963 Energy calculation finished, energy: -2.257236302E+03 Rejecting step, energy 1.000E-09 higher Trust radius 7.629E-08 Step too small, restarting optimiser. Restarting L-BFGS optimiser Testing convergence in cycle 234 Energy 9.9999E-10 Target: 1.0000E-06 converged? yes Max step 2.8158E-08 Target: 1.8000E-03 converged? yes component 44 RMS step 7.4455E-09 Target: 1.2000E-03 converged? yes Max grad 7.0225E-04 Target: 4.5000E-04 converged? no component 44 RMS grad 1.8567E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.000E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.2 Ttot: 4805.0 == eandg Spin: 0.79483245 Energy calculation finished, energy: -2.257236106E+03 Rejecting step, energy 1.956E-04 higher Trust radius 1.000E-02 dl-find/turbomole/=============================== Tstep: 23.7 Ttot: 4828.6 == eandg Spin: 0.79484188 Energy calculation finished, energy: -2.257236106E+03 Rejecting step, energy 1.962E-04 higher Trust radius 5.000E-03 dl-find/turbomole/=============================== Tstep: 21.3 Ttot: 4849.9 == eandg Spin: 0.79484504 Energy calculation finished, energy: -2.257236102E+03 Rejecting step, energy 1.995E-04 higher Trust radius 2.500E-03 dl-find/turbomole/=============================== Tstep: 20.8 Ttot: 4870.7 == eandg Spin: 0.79484568 Energy calculation finished, energy: -2.257236103E+03 Rejecting step, energy 1.989E-04 higher Trust radius 1.250E-03 dl-find/turbomole/=============================== Tstep: 18.1 Ttot: 4888.9 == eandg Spin: 0.79484637 Energy calculation finished, energy: -2.257236102E+03 Rejecting step, energy 1.996E-04 higher Trust radius 6.250E-04 dl-find/turbomole/=============================== Tstep: 15.6 Ttot: 4904.4 == eandg Spin: 0.79484666 Energy calculation finished, energy: -2.257236101E+03 Rejecting step, energy 2.006E-04 higher Trust radius 3.125E-04 dl-find/turbomole/=============================== Tstep: 15.4 Ttot: 4919.8 == eandg Spin: 0.79484659 Energy calculation finished, energy: -2.257236101E+03 Rejecting step, energy 2.011E-04 higher Trust radius 1.562E-04 dl-find/turbomole/=============================== Tstep: 15.1 Ttot: 4934.9 == eandg Spin: 0.79484648 Energy calculation finished, energy: -2.257236101E+03 Rejecting step, energy 2.013E-04 higher Trust radius 7.812E-05 dl-find/turbomole/=============================== Tstep: 13.8 Ttot: 4948.7 == eandg Spin: 0.79484633 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.014E-04 higher Trust radius 3.906E-05 dl-find/turbomole/=============================== Tstep: 13.6 Ttot: 4962.3 == eandg Spin: 0.79484616 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.015E-04 higher Trust radius 1.953E-05 dl-find/turbomole/=============================== Tstep: 13.6 Ttot: 4975.9 == eandg Spin: 0.79484599 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.015E-04 higher Trust radius 9.766E-06 dl-find/turbomole/=============================== Tstep: 13.3 Ttot: 4989.2 == eandg Spin: 0.79484582 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.015E-04 higher Trust radius 4.883E-06 dl-find/turbomole/=============================== Tstep: 13.3 Ttot: 5002.5 == eandg Spin: 0.79484568 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.015E-04 higher Trust radius 2.441E-06 dl-find/turbomole/=============================== Tstep: 13.1 Ttot: 5015.6 == eandg Spin: 0.79484555 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.016E-04 higher Trust radius 1.221E-06 dl-find/turbomole/=============================== Tstep: 13.0 Ttot: 5028.6 == eandg Spin: 0.79484544 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.016E-04 higher Trust radius 6.104E-07 dl-find/turbomole/=============================== Tstep: 12.9 Ttot: 5041.5 == eandg Spin: 0.79484535 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.016E-04 higher Trust radius 3.052E-07 dl-find/turbomole/=============================== Tstep: 13.1 Ttot: 5054.5 == eandg Spin: 0.79484528 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.016E-04 higher Trust radius 1.526E-07 dl-find/turbomole/=============================== Tstep: 12.7 Ttot: 5067.3 == eandg Spin: 0.79485964 Energy calculation finished, energy: -2.257236302E+03 Rejecting step, energy 0.000E+00 higher Trust radius 7.629E-08 Step too small, restarting optimiser. Restarting L-BFGS optimiser Testing convergence in cycle 252 Energy 0.0000E+00 Target: 1.0000E-06 converged? yes Max step 2.8161E-08 Target: 1.8000E-03 converged? yes component 44 RMS step 7.4455E-09 Target: 1.2000E-03 converged? yes Max grad 7.0225E-04 Target: 4.5000E-04 converged? no component 44 RMS grad 1.8567E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.000E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.4 Ttot: 5090.7 == eandg Spin: 0.79483245 Energy calculation finished, energy: -2.257236106E+03 Rejecting step, energy 1.956E-04 higher Trust radius 1.000E-02 dl-find/turbomole/=============================== Tstep: 23.8 Ttot: 5114.5 == eandg Spin: 0.79484188 Energy calculation finished, energy: -2.257236106E+03 Rejecting step, energy 1.962E-04 higher Trust radius 5.000E-03 dl-find/turbomole/=============================== Tstep: 21.4 Ttot: 5135.8 == eandg Spin: 0.79484504 Energy calculation finished, energy: -2.257236102E+03 Rejecting step, energy 1.995E-04 higher Trust radius 2.500E-03 dl-find/turbomole/=============================== Tstep: 20.9 Ttot: 5156.7 == eandg Spin: 0.79484568 Energy calculation finished, energy: -2.257236103E+03 Rejecting step, energy 1.989E-04 higher Trust radius 1.250E-03 dl-find/turbomole/=============================== Tstep: 18.2 Ttot: 5174.9 == eandg Spin: 0.79484637 Energy calculation finished, energy: -2.257236102E+03 Rejecting step, energy 1.996E-04 higher Trust radius 6.250E-04 dl-find/turbomole/=============================== Tstep: 15.6 Ttot: 5190.5 == eandg Spin: 0.79484666 Energy calculation finished, energy: -2.257236101E+03 Rejecting step, energy 2.006E-04 higher Trust radius 3.125E-04 dl-find/turbomole/=============================== Tstep: 15.4 Ttot: 5205.8 == eandg Spin: 0.79484659 Energy calculation finished, energy: -2.257236101E+03 Rejecting step, energy 2.011E-04 higher Trust radius 1.563E-04 dl-find/turbomole/=============================== Tstep: 15.1 Ttot: 5220.9 == eandg Spin: 0.79484648 Energy calculation finished, energy: -2.257236101E+03 Rejecting step, energy 2.013E-04 higher Trust radius 7.813E-05 dl-find/turbomole/=============================== Tstep: 13.8 Ttot: 5234.7 == eandg Spin: 0.79484633 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.014E-04 higher Trust radius 3.906E-05 dl-find/turbomole/=============================== Tstep: 13.7 Ttot: 5248.4 == eandg Spin: 0.79484616 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.015E-04 higher Trust radius 1.953E-05 dl-find/turbomole/=============================== Tstep: 13.6 Ttot: 5261.9 == eandg Spin: 0.79484599 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.015E-04 higher Trust radius 9.766E-06 dl-find/turbomole/=============================== Tstep: 13.4 Ttot: 5275.4 == eandg Spin: 0.79484582 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.015E-04 higher Trust radius 4.883E-06 dl-find/turbomole/=============================== Tstep: 13.2 Ttot: 5288.6 == eandg Spin: 0.79484568 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.015E-04 higher Trust radius 2.441E-06 dl-find/turbomole/=============================== Tstep: 13.2 Ttot: 5301.8 == eandg Spin: 0.79484555 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.016E-04 higher Trust radius 1.221E-06 dl-find/turbomole/=============================== Tstep: 13.2 Ttot: 5315.0 == eandg Spin: 0.79484544 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.016E-04 higher Trust radius 6.104E-07 dl-find/turbomole/=============================== Tstep: 13.0 Ttot: 5328.0 == eandg Spin: 0.79484535 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.016E-04 higher Trust radius 3.052E-07 dl-find/turbomole/=============================== Tstep: 12.8 Ttot: 5340.8 == eandg Spin: 0.79484527 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.016E-04 higher Trust radius 1.526E-07 dl-find/turbomole/=============================== Tstep: 12.8 Ttot: 5353.6 == eandg Spin: 0.79484521 Energy calculation finished, energy: -2.257236100E+03 Rejecting step, energy 2.016E-04 higher Trust radius 7.629E-08 Step too small, restarting optimiser. Restarting L-BFGS optimiser Testing convergence in cycle 270 Energy 2.0156E-04 Target: 1.0000E-06 converged? no Max step 2.8161E-08 Target: 1.8000E-03 converged? yes component 44 RMS step 7.4455E-09 Target: 1.2000E-03 converged? yes Max grad 7.3878E-04 Target: 4.5000E-04 converged? no component 44 RMS grad 1.8731E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.000E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 12.7 Ttot: 5366.3 == eandg Spin: 0.79483976 Energy calculation finished, energy: -2.257236106E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 271 Energy 6.0380E-06 Target: 1.0000E-06 converged? no Max step 7.6981E-03 Target: 1.8000E-03 converged? no component 44 RMS step 1.9518E-03 Target: 1.2000E-03 converged? no Max grad 1.7449E-03 Target: 4.5000E-04 converged? no component 23 RMS grad 3.4459E-04 Target: 3.0000E-04 converged? no Predicted step length 8.684E-03 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.2 Ttot: 5389.5 == eandg Spin: 0.79484784 Energy calculation finished, energy: -2.257236124E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 272 Energy 1.7660E-05 Target: 1.0000E-06 converged? no Max step 3.2835E-03 Target: 1.8000E-03 converged? no component 44 RMS step 8.4744E-04 Target: 1.2000E-03 converged? yes Max grad 1.0185E-03 Target: 4.5000E-04 converged? no component 23 RMS grad 2.2359E-04 Target: 3.0000E-04 converged? yes Predicted step length 5.513E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 18.8 Ttot: 5408.3 == eandg Spin: 0.79490205 Energy calculation finished, energy: -2.257236173E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 273 Energy 4.8981E-05 Target: 1.0000E-06 converged? no Max step 2.2598E-02 Target: 1.8000E-03 converged? no component 44 RMS step 5.3805E-03 Target: 1.2000E-03 converged? no Max grad 6.1347E-04 Target: 4.5000E-04 converged? no component 23 RMS grad 1.4983E-04 Target: 3.0000E-04 converged? yes Predicted step length 3.427E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 30.9 Ttot: 5439.3 == eandg Spin: 0.79488856 Energy calculation finished, energy: -2.257236173E+03 Rejecting step, energy 5.400E-08 higher Trust radius 1.713E-02 dl-find/turbomole/=============================== Tstep: 21.7 Ttot: 5461.0 == eandg Spin: 0.79490401 Energy calculation finished, energy: -2.257236171E+03 Rejecting step, energy 1.581E-06 higher Trust radius 8.567E-03 dl-find/turbomole/=============================== Tstep: 20.8 Ttot: 5481.8 == eandg Spin: 0.79491002 Energy calculation finished, energy: -2.257236167E+03 Rejecting step, energy 5.851E-06 higher Trust radius 4.283E-03 dl-find/turbomole/=============================== Tstep: 18.4 Ttot: 5500.2 == eandg Spin: 0.79491174 Energy calculation finished, energy: -2.257236165E+03 Rejecting step, energy 7.866E-06 higher Trust radius 2.142E-03 dl-find/turbomole/=============================== Tstep: 18.1 Ttot: 5518.3 == eandg Spin: 0.79491370 Energy calculation finished, energy: -2.257236175E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 278 Energy 2.1170E-06 Target: 1.0000E-06 converged? no Max step 7.7399E-04 Target: 1.8000E-03 converged? yes component 44 RMS step 2.0901E-04 Target: 1.2000E-03 converged? yes Max grad 6.0748E-04 Target: 4.5000E-04 converged? no component 23 RMS grad 1.4947E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.529E-01 Trust radius 4.283E-03 dl-find/turbomole/=============================== Tstep: 18.1 Ttot: 5536.3 == eandg Spin: 0.79490826 Energy calculation finished, energy: -2.257236167E+03 Rejecting step, energy 8.159E-06 higher Trust radius 2.142E-03 dl-find/turbomole/=============================== Tstep: 19.1 Ttot: 5555.4 == eandg Spin: 0.79490999 Energy calculation finished, energy: -2.257236177E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 280 Energy 1.4640E-06 Target: 1.0000E-06 converged? no Max step 7.7660E-04 Target: 1.8000E-03 converged? yes component 99 RMS step 2.0901E-04 Target: 1.2000E-03 converged? yes Max grad 6.3343E-04 Target: 4.5000E-04 converged? no component 23 RMS grad 1.5003E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.661E-01 Trust radius 4.283E-03 dl-find/turbomole/=============================== Tstep: 16.9 Ttot: 5572.3 == eandg Spin: 0.79490822 Energy calculation finished, energy: -2.257236179E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 281 Energy 2.8110E-06 Target: 1.0000E-06 converged? no Max step 1.6064E-03 Target: 1.8000E-03 converged? yes component 99 RMS step 4.1802E-04 Target: 1.2000E-03 converged? yes Max grad 5.9304E-04 Target: 4.5000E-04 converged? no component 23 RMS grad 1.4914E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.984E-01 Trust radius 8.567E-03 dl-find/turbomole/=============================== Tstep: 17.8 Ttot: 5590.1 == eandg Spin: 0.79490420 Energy calculation finished, energy: -2.257236185E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 282 Energy 5.7920E-06 Target: 1.0000E-06 converged? no Max step 3.3331E-03 Target: 1.8000E-03 converged? no component 99 RMS step 8.3604E-04 Target: 1.2000E-03 converged? yes Max grad 6.1853E-04 Target: 4.5000E-04 converged? no component 23 RMS grad 1.4545E-04 Target: 3.0000E-04 converged? yes Predicted step length 3.813E-01 Trust radius 1.713E-02 dl-find/turbomole/=============================== Tstep: 17.2 Ttot: 5607.3 == eandg Spin: 0.79489872 Energy calculation finished, energy: -2.257236193E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 283 Energy 8.2690E-06 Target: 1.0000E-06 converged? no Max step 6.8428E-03 Target: 1.8000E-03 converged? no component 99 RMS step 1.6721E-03 Target: 1.2000E-03 converged? no Max grad 5.7137E-04 Target: 4.5000E-04 converged? no component 23 RMS grad 1.4143E-04 Target: 3.0000E-04 converged? yes Predicted step length 6.526E-01 Trust radius 3.427E-02 dl-find/turbomole/=============================== Tstep: 20.8 Ttot: 5628.1 == eandg Spin: 0.79489408 Energy calculation finished, energy: -2.257236222E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 284 Energy 2.8263E-05 Target: 1.0000E-06 converged? no Max step 1.3970E-02 Target: 1.8000E-03 converged? no component 99 RMS step 3.3441E-03 Target: 1.2000E-03 converged? no Max grad 5.1144E-04 Target: 4.5000E-04 converged? no component 23 RMS grad 1.3930E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.015E+00 Trust radius 6.853E-02 dl-find/turbomole/=============================== Tstep: 21.4 Ttot: 5649.5 == eandg Spin: 0.79488364 Energy calculation finished, energy: -2.257236246E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 285 Energy 2.4271E-05 Target: 1.0000E-06 converged? no Max step 2.8217E-02 Target: 1.8000E-03 converged? no component 99 RMS step 6.6883E-03 Target: 1.2000E-03 converged? no Max grad 9.8121E-04 Target: 4.5000E-04 converged? no component 23 RMS grad 1.6619E-04 Target: 3.0000E-04 converged? yes Predicted step length 9.944E-01 Trust radius 1.371E-01 dl-find/turbomole/=============================== Tstep: 22.1 Ttot: 5671.6 == eandg Spin: 0.79488790 Energy calculation finished, energy: -2.257236328E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 286 Energy 8.2082E-05 Target: 1.0000E-06 converged? no Max step 5.6847E-02 Target: 1.8000E-03 converged? no component 99 RMS step 1.3377E-02 Target: 1.2000E-03 converged? no Max grad 7.0837E-04 Target: 4.5000E-04 converged? no component 23 RMS grad 1.6396E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.166E+00 Trust radius 2.741E-01 dl-find/turbomole/=============================== Tstep: 25.2 Ttot: 5696.8 == eandg Spin: 0.79492223 Energy calculation finished, energy: -2.257236355E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 287 Energy 2.6739E-05 Target: 1.0000E-06 converged? no Max step 1.1486E-01 Target: 1.8000E-03 converged? no component 99 RMS step 2.6753E-02 Target: 1.2000E-03 converged? no Max grad 9.6287E-04 Target: 4.5000E-04 converged? no component 23 RMS grad 2.5739E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.548E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 28.8 Ttot: 5725.6 == eandg Spin: 0.79506041 Energy calculation finished, energy: -2.257236686E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 288 Energy 3.3138E-04 Target: 1.0000E-06 converged? no Max step 2.1115E-01 Target: 1.8000E-03 converged? no component 99 RMS step 4.8795E-02 Target: 1.2000E-03 converged? no Max grad 1.3048E-03 Target: 4.5000E-04 converged? no component 4 RMS grad 4.5931E-04 Target: 3.0000E-04 converged? no Predicted step length 2.497E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 33.1 Ttot: 5758.8 == eandg Spin: 0.79521721 Energy calculation finished, energy: -2.257236741E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 289 Energy 5.4804E-05 Target: 1.0000E-06 converged? no Max step 2.1186E-01 Target: 1.8000E-03 converged? no component 99 RMS step 4.8795E-02 Target: 1.2000E-03 converged? no Max grad 1.5724E-03 Target: 4.5000E-04 converged? no component 4 RMS grad 5.2274E-04 Target: 3.0000E-04 converged? no Predicted step length 2.475E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 33.3 Ttot: 5792.0 == eandg Spin: 0.79535220 Energy calculation finished, energy: -2.257236858E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 290 Energy 1.1720E-04 Target: 1.0000E-06 converged? no Max step 2.1284E-01 Target: 1.8000E-03 converged? no component 99 RMS step 4.8795E-02 Target: 1.2000E-03 converged? no Max grad 1.9925E-03 Target: 4.5000E-04 converged? no component 4 RMS grad 6.5825E-04 Target: 3.0000E-04 converged? no Predicted step length 2.592E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 30.1 Ttot: 5822.2 == eandg Spin: 0.79551221 Energy calculation finished, energy: -2.257237096E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 291 Energy 2.3810E-04 Target: 1.0000E-06 converged? no Max step 2.1350E-01 Target: 1.8000E-03 converged? no component 99 RMS step 4.8795E-02 Target: 1.2000E-03 converged? no Max grad 2.2928E-03 Target: 4.5000E-04 converged? no component 4 RMS grad 7.7125E-04 Target: 3.0000E-04 converged? no Predicted step length 2.465E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 30.1 Ttot: 5852.2 == eandg Spin: 0.79568675 Energy calculation finished, energy: -2.257237224E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 292 Energy 1.2779E-04 Target: 1.0000E-06 converged? no Max step 2.1373E-01 Target: 1.8000E-03 converged? no component 99 RMS step 4.8795E-02 Target: 1.2000E-03 converged? no Max grad 2.3197E-03 Target: 4.5000E-04 converged? no component 4 RMS grad 8.8983E-04 Target: 3.0000E-04 converged? no Predicted step length 2.628E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 31.1 Ttot: 5883.3 == eandg Spin: 0.79585286 Energy calculation finished, energy: -2.257237349E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 293 Energy 1.2498E-04 Target: 1.0000E-06 converged? no Max step 2.1396E-01 Target: 1.8000E-03 converged? no component 99 RMS step 4.8795E-02 Target: 1.2000E-03 converged? no Max grad 3.0082E-03 Target: 4.5000E-04 converged? no component 4 RMS grad 9.7143E-04 Target: 3.0000E-04 converged? no Predicted step length 1.126E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 30.8 Ttot: 5914.2 == eandg Spin: 0.79604358 Energy calculation finished, energy: -2.257237497E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 294 Energy 1.4784E-04 Target: 1.0000E-06 converged? no Max step 2.1394E-01 Target: 1.8000E-03 converged? no component 99 RMS step 4.8795E-02 Target: 1.2000E-03 converged? no Max grad 2.6940E-03 Target: 4.5000E-04 converged? no component 4 RMS grad 9.7731E-04 Target: 3.0000E-04 converged? no Predicted step length 9.781E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 30.9 Ttot: 5945.1 == eandg Spin: 0.79620999 Energy calculation finished, energy: -2.257238082E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 295 Energy 5.8510E-04 Target: 1.0000E-06 converged? no Max step 2.1070E-01 Target: 1.8000E-03 converged? no component 99 RMS step 4.8795E-02 Target: 1.2000E-03 converged? no Max grad 2.9387E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 9.2712E-04 Target: 3.0000E-04 converged? no Predicted step length 1.021E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 28.2 Ttot: 5973.3 == eandg Spin: 0.79638634 Energy calculation finished, energy: -2.257238238E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 296 Energy 1.5551E-04 Target: 1.0000E-06 converged? no Max step 1.8938E-01 Target: 1.8000E-03 converged? no component 97 RMS step 4.8795E-02 Target: 1.2000E-03 converged? no Max grad 1.0751E-02 Target: 4.5000E-04 converged? no component 10 RMS grad 2.8201E-03 Target: 3.0000E-04 converged? no Predicted step length 2.744E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 35.4 Ttot: 6008.7 == eandg Spin: 0.79632729 Energy calculation finished, energy: -2.257240095E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 297 Energy 1.8573E-03 Target: 1.0000E-06 converged? no Max step 6.9575E-02 Target: 1.8000E-03 converged? no component 44 RMS step 2.6778E-02 Target: 1.2000E-03 converged? no Max grad 1.8953E-03 Target: 4.5000E-04 converged? no component 70 RMS grad 4.9353E-04 Target: 3.0000E-04 converged? no Predicted step length 4.095E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 34.5 Ttot: 6043.2 == eandg Spin: 0.79621943 Energy calculation finished, energy: -2.257240449E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 298 Energy 3.5397E-04 Target: 1.0000E-06 converged? no Max step 1.7030E-01 Target: 1.8000E-03 converged? no component 98 RMS step 3.9963E-02 Target: 1.2000E-03 converged? no Max grad 8.0085E-04 Target: 4.5000E-04 converged? no component 56 RMS grad 2.7445E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.429E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 32.0 Ttot: 6075.2 == eandg Spin: 0.79620213 Energy calculation finished, energy: -2.257240410E+03 Rejecting step, energy 3.838E-05 higher Trust radius 1.215E-01 dl-find/turbomole/=============================== Tstep: 28.2 Ttot: 6103.4 == eandg Spin: 0.79616438 Energy calculation finished, energy: -2.257240543E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 300 Energy 9.3995E-05 Target: 1.0000E-06 converged? no Max step 4.6836E-02 Target: 1.8000E-03 converged? no component 97 RMS step 1.1853E-02 Target: 1.2000E-03 converged? no Max grad 9.9477E-04 Target: 4.5000E-04 converged? no component 23 RMS grad 2.7835E-04 Target: 3.0000E-04 converged? yes Predicted step length 4.474E-01 Trust radius 2.429E-01 dl-find/turbomole/=============================== Tstep: 26.2 Ttot: 6129.6 == eandg Spin: 0.79609012 Energy calculation finished, energy: -2.257240661E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 301 Energy 1.1841E-04 Target: 1.0000E-06 converged? no Max step 9.0906E-02 Target: 1.8000E-03 converged? no component 96 RMS step 2.3707E-02 Target: 1.2000E-03 converged? no Max grad 1.8049E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 3.7775E-04 Target: 3.0000E-04 converged? no Predicted step length 5.740E-01 Trust radius 4.858E-01 dl-find/turbomole/=============================== Tstep: 25.8 Ttot: 6155.4 == eandg Spin: 0.79576790 Energy calculation finished, energy: -2.257240581E+03 Rejecting step, energy 8.042E-05 higher Trust radius 2.429E-01 dl-find/turbomole/=============================== Tstep: 35.9 Ttot: 6191.3 == eandg Spin: 0.79588909 Energy calculation finished, energy: -2.257240772E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 303 Energy 1.1086E-04 Target: 1.0000E-06 converged? no Max step 9.0282E-02 Target: 1.8000E-03 converged? no component 96 RMS step 2.3707E-02 Target: 1.2000E-03 converged? no Max grad 2.8890E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 6.2507E-04 Target: 3.0000E-04 converged? no Predicted step length 1.951E-01 Trust radius 4.858E-01 dl-find/turbomole/=============================== Tstep: 28.5 Ttot: 6219.8 == eandg Spin: 0.79569407 Energy calculation finished, energy: -2.257240822E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 304 Energy 5.0090E-05 Target: 1.0000E-06 converged? no Max step 5.8401E-02 Target: 1.8000E-03 converged? no component 96 RMS step 1.9039E-02 Target: 1.2000E-03 converged? no Max grad 1.9185E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 3.8289E-04 Target: 3.0000E-04 converged? no Predicted step length 1.202E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 29.2 Ttot: 6249.1 == eandg Spin: 0.79551499 Energy calculation finished, energy: -2.257240927E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 305 Energy 1.0475E-04 Target: 1.0000E-06 converged? no Max step 4.4921E-02 Target: 1.8000E-03 converged? no component 98 RMS step 1.1733E-02 Target: 1.2000E-03 converged? no Max grad 8.9119E-04 Target: 4.5000E-04 converged? no component 62 RMS grad 2.7133E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.318E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 25.9 Ttot: 6275.0 == eandg Spin: 0.79534093 Energy calculation finished, energy: -2.257241063E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 306 Energy 1.3604E-04 Target: 1.0000E-06 converged? no Max step 4.2802E-02 Target: 1.8000E-03 converged? no component 80 RMS step 1.2864E-02 Target: 1.2000E-03 converged? no Max grad 1.1528E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 2.8954E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.774E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 25.9 Ttot: 6300.9 == eandg Spin: 0.79517361 Energy calculation finished, energy: -2.257241079E+03 Testing convergence in cycle 307 Energy 1.6205E-05 Target: 1.0000E-06 converged? no Max step 6.5712E-02 Target: 1.8000E-03 converged? no component 80 RMS step 1.7313E-02 Target: 1.2000E-03 converged? no Max grad 5.0610E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 8.9266E-04 Target: 3.0000E-04 converged? no Predicted step length 4.107E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 28.9 Ttot: 6329.8 == eandg Spin: 0.79522097 Energy calculation finished, energy: -2.257241184E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 308 Energy 1.0529E-04 Target: 1.0000E-06 converged? no Max step 1.4584E-02 Target: 1.8000E-03 converged? no component 98 RMS step 4.0083E-03 Target: 1.2000E-03 converged? no Max grad 9.2323E-04 Target: 4.5000E-04 converged? no component 56 RMS grad 2.8290E-04 Target: 3.0000E-04 converged? yes Predicted step length 4.440E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 24.8 Ttot: 6354.6 == eandg Spin: 0.79528672 Energy calculation finished, energy: -2.257241203E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 309 Energy 1.8663E-05 Target: 1.0000E-06 converged? no Max step 1.5547E-02 Target: 1.8000E-03 converged? no component 97 RMS step 4.3326E-03 Target: 1.2000E-03 converged? no Max grad 5.5746E-04 Target: 4.5000E-04 converged? no component 104 RMS grad 2.2385E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.166E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 25.2 Ttot: 6379.8 == eandg Spin: 0.79538255 Energy calculation finished, energy: -2.257241219E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 310 Energy 1.5570E-05 Target: 1.0000E-06 converged? no Max step 4.6229E-02 Target: 1.8000E-03 converged? no component 80 RMS step 1.1382E-02 Target: 1.2000E-03 converged? no Max grad 1.1988E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 2.7635E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.384E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 24.0 Ttot: 6403.8 == eandg Spin: 0.79548568 Energy calculation finished, energy: -2.257241297E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 311 Energy 7.8854E-05 Target: 1.0000E-06 converged? no Max step 6.1803E-02 Target: 1.8000E-03 converged? no component 80 RMS step 1.3502E-02 Target: 1.2000E-03 converged? no Max grad 1.3067E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 2.9297E-04 Target: 3.0000E-04 converged? yes Predicted step length 3.275E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 24.0 Ttot: 6427.8 == eandg Spin: 0.79572033 Energy calculation finished, energy: -2.257241329E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 312 Energy 3.1796E-05 Target: 1.0000E-06 converged? no Max step 1.5099E-01 Target: 1.8000E-03 converged? no component 80 RMS step 3.1957E-02 Target: 1.2000E-03 converged? no Max grad 1.3228E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 3.1336E-04 Target: 3.0000E-04 converged? no Predicted step length 4.377E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 29.4 Ttot: 6457.2 == eandg Spin: 0.79617407 Energy calculation finished, energy: -2.257241214E+03 Rejecting step, energy 1.154E-04 higher Trust radius 2.188E-01 dl-find/turbomole/=============================== Tstep: 36.6 Ttot: 6493.8 == eandg Spin: 0.79602037 Energy calculation finished, energy: -2.257241338E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 314 Energy 9.0920E-06 Target: 1.0000E-06 converged? no Max step 1.0119E-01 Target: 1.8000E-03 converged? no component 80 RMS step 2.1356E-02 Target: 1.2000E-03 converged? no Max grad 1.0425E-03 Target: 4.5000E-04 converged? no component 43 RMS grad 2.9891E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.149E-01 Trust radius 4.377E-01 dl-find/turbomole/=============================== Tstep: 32.6 Ttot: 6526.3 == eandg Spin: 0.79595478 Energy calculation finished, energy: -2.257241379E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 315 Energy 4.0283E-05 Target: 1.0000E-06 converged? no Max step 5.2264E-02 Target: 1.8000E-03 converged? no component 80 RMS step 1.1212E-02 Target: 1.2000E-03 converged? no Max grad 3.2265E-04 Target: 4.5000E-04 converged? yes component 43 RMS grad 1.2762E-04 Target: 3.0000E-04 converged? yes Predicted step length 6.023E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 27.1 Ttot: 6553.5 == eandg Spin: 0.79591436 Energy calculation finished, energy: -2.257241411E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 316 Energy 3.2719E-05 Target: 1.0000E-06 converged? no Max step 1.9371E-02 Target: 1.8000E-03 converged? no component 80 RMS step 5.8781E-03 Target: 1.2000E-03 converged? no Max grad 4.1869E-04 Target: 4.5000E-04 converged? yes component 65 RMS grad 1.1771E-04 Target: 3.0000E-04 converged? yes Predicted step length 8.833E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 24.2 Ttot: 6577.7 == eandg Spin: 0.79587710 Energy calculation finished, energy: -2.257241434E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 317 Energy 2.2442E-05 Target: 1.0000E-06 converged? no Max step 3.7163E-02 Target: 1.8000E-03 converged? no component 80 RMS step 8.6199E-03 Target: 1.2000E-03 converged? no Max grad 5.6216E-04 Target: 4.5000E-04 converged? no component 65 RMS grad 1.4159E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.715E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 26.2 Ttot: 6603.8 == eandg Spin: 0.79594544 Energy calculation finished, energy: -2.257241486E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 318 Energy 5.1701E-05 Target: 1.0000E-06 converged? no Max step 6.9416E-02 Target: 1.8000E-03 converged? no component 80 RMS step 1.6740E-02 Target: 1.2000E-03 converged? no Max grad 4.6135E-04 Target: 4.5000E-04 converged? no component 49 RMS grad 1.6527E-04 Target: 3.0000E-04 converged? yes Predicted step length 3.634E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 25.7 Ttot: 6629.5 == eandg Spin: 0.79572078 Energy calculation finished, energy: -2.257241520E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 319 Energy 3.4769E-05 Target: 1.0000E-06 converged? no Max step 1.5033E-01 Target: 1.8000E-03 converged? no component 80 RMS step 3.5463E-02 Target: 1.2000E-03 converged? no Max grad 1.0130E-03 Target: 4.5000E-04 converged? no component 20 RMS grad 3.2614E-04 Target: 3.0000E-04 converged? no Predicted step length 6.731E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 34.6 Ttot: 6664.1 == eandg Spin: 0.79596779 Energy calculation finished, energy: -2.257241597E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 320 Energy 7.7131E-05 Target: 1.0000E-06 converged? no Max step 2.3214E-02 Target: 1.8000E-03 converged? no component 80 RMS step 6.5687E-03 Target: 1.2000E-03 converged? no Max grad 2.8596E-04 Target: 4.5000E-04 converged? yes component 35 RMS grad 1.1996E-04 Target: 3.0000E-04 converged? yes Predicted step length 6.206E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 26.9 Ttot: 6691.0 == eandg Spin: 0.79611186 Energy calculation finished, energy: -2.257241653E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 321 Energy 5.6069E-05 Target: 1.0000E-06 converged? no Max step 2.0651E-02 Target: 1.8000E-03 converged? no component 80 RMS step 6.0565E-03 Target: 1.2000E-03 converged? no Max grad 2.7368E-04 Target: 4.5000E-04 converged? yes component 29 RMS grad 1.0648E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.432E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 26.6 Ttot: 6717.6 == eandg Spin: 0.79621212 Energy calculation finished, energy: -2.257241761E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 322 Energy 1.0799E-04 Target: 1.0000E-06 converged? no Max step 6.0347E-02 Target: 1.8000E-03 converged? no component 80 RMS step 1.3974E-02 Target: 1.2000E-03 converged? no Max grad 3.1115E-04 Target: 4.5000E-04 converged? yes component 47 RMS grad 1.1888E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.715E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 24.2 Ttot: 6741.8 == eandg Spin: 0.79610349 Energy calculation finished, energy: -2.257241862E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 323 Energy 1.0060E-04 Target: 1.0000E-06 converged? no Max step 1.2094E-01 Target: 1.8000E-03 converged? no component 80 RMS step 2.6500E-02 Target: 1.2000E-03 converged? no Max grad 1.1700E-03 Target: 4.5000E-04 converged? no component 1 RMS grad 2.6388E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.488E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 27.8 Ttot: 6769.6 == eandg Spin: 0.79619825 Energy calculation finished, energy: -2.257241905E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 324 Energy 4.2676E-05 Target: 1.0000E-06 converged? no Max step 6.0427E-02 Target: 1.8000E-03 converged? no component 80 RMS step 1.4525E-02 Target: 1.2000E-03 converged? no Max grad 2.7693E-04 Target: 4.5000E-04 converged? yes component 15 RMS grad 1.0157E-04 Target: 3.0000E-04 converged? yes Predicted step length 9.174E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 24.2 Ttot: 6793.8 == eandg Spin: 0.79622390 Energy calculation finished, energy: -2.257241911E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 325 Energy 6.6230E-06 Target: 1.0000E-06 converged? no Max step 3.1557E-02 Target: 1.8000E-03 converged? no component 80 RMS step 8.9534E-03 Target: 1.2000E-03 converged? no Max grad 1.8103E-04 Target: 4.5000E-04 converged? yes component 9 RMS grad 8.1871E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.255E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 26.2 Ttot: 6819.9 == eandg Spin: 0.79621091 Energy calculation finished, energy: -2.257241931E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 326 Energy 1.9581E-05 Target: 1.0000E-06 converged? no Max step 4.9768E-02 Target: 1.8000E-03 converged? no component 80 RMS step 1.2249E-02 Target: 1.2000E-03 converged? no Max grad 3.3900E-04 Target: 4.5000E-04 converged? yes component 1 RMS grad 9.9397E-05 Target: 3.0000E-04 converged? yes Predicted step length 2.221E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 26.1 Ttot: 6846.1 == eandg Spin: 0.79608582 Energy calculation finished, energy: -2.257241944E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 327 Energy 1.3295E-05 Target: 1.0000E-06 converged? no Max step 8.0194E-02 Target: 1.8000E-03 converged? no component 80 RMS step 2.1678E-02 Target: 1.2000E-03 converged? no Max grad 8.0590E-04 Target: 4.5000E-04 converged? no component 34 RMS grad 1.8659E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.549E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 29.7 Ttot: 6875.7 == eandg Spin: 0.79606108 Energy calculation finished, energy: -2.257241945E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 328 Energy 5.7800E-07 Target: 1.0000E-06 converged? yes Max step 5.4274E-02 Target: 1.8000E-03 converged? no component 80 RMS step 1.5118E-02 Target: 1.2000E-03 converged? no Max grad 3.5410E-04 Target: 4.5000E-04 converged? yes component 4 RMS grad 1.0638E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.845E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 27.1 Ttot: 6902.8 == eandg Spin: 0.79599257 Energy calculation finished, energy: -2.257241993E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 329 Energy 4.8332E-05 Target: 1.0000E-06 converged? no Max step 6.2375E-02 Target: 1.8000E-03 converged? no component 83 RMS step 1.8002E-02 Target: 1.2000E-03 converged? no Max grad 3.1707E-04 Target: 4.5000E-04 converged? yes component 4 RMS grad 1.0326E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.702E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 27.2 Ttot: 6930.0 == eandg Spin: 0.79588606 Energy calculation finished, energy: -2.257241984E+03 Rejecting step, energy 9.512E-06 higher Trust radius 1.351E-01 dl-find/turbomole/=============================== Tstep: 27.2 Ttot: 6957.2 == eandg Spin: 0.79591099 Energy calculation finished, energy: -2.257241995E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 331 Energy 2.3150E-06 Target: 1.0000E-06 converged? no Max step 4.6751E-02 Target: 1.8000E-03 converged? no component 83 RMS step 1.3183E-02 Target: 1.2000E-03 converged? no Max grad 2.9971E-04 Target: 4.5000E-04 converged? yes component 34 RMS grad 1.0802E-04 Target: 3.0000E-04 converged? yes Predicted step length 5.934E-01 Trust radius 2.702E-01 dl-find/turbomole/=============================== Tstep: 23.9 Ttot: 6981.1 == eandg Spin: 0.79572249 Energy calculation finished, energy: -2.257242014E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 332 Energy 1.8165E-05 Target: 1.0000E-06 converged? no Max step 9.4360E-02 Target: 1.8000E-03 converged? no component 83 RMS step 2.6365E-02 Target: 1.2000E-03 converged? no Max grad 5.8030E-04 Target: 4.5000E-04 converged? no component 5 RMS grad 1.4575E-04 Target: 3.0000E-04 converged? yes Predicted step length 4.190E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 30.9 Ttot: 7012.0 == eandg Spin: 0.79562734 Energy calculation finished, energy: -2.257241910E+03 Rejecting step, energy 1.039E-04 higher Trust radius 2.095E-01 dl-find/turbomole/=============================== Tstep: 30.6 Ttot: 7042.6 == eandg Spin: 0.79564619 Energy calculation finished, energy: -2.257242033E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 334 Energy 1.9354E-05 Target: 1.0000E-06 converged? no Max step 7.3589E-02 Target: 1.8000E-03 converged? no component 83 RMS step 2.0445E-02 Target: 1.2000E-03 converged? no Max grad 4.9968E-04 Target: 4.5000E-04 converged? no component 23 RMS grad 1.2858E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.560E-01 Trust radius 4.190E-01 dl-find/turbomole/=============================== Tstep: 27.2 Ttot: 7069.8 == eandg Spin: 0.79557749 Energy calculation finished, energy: -2.257241901E+03 Rejecting step, energy 1.321E-04 higher Trust radius 1.280E-01 dl-find/turbomole/=============================== Tstep: 27.9 Ttot: 7097.7 == eandg Spin: 0.79560374 Energy calculation finished, energy: -2.257241938E+03 Rejecting step, energy 9.504E-05 higher Trust radius 6.401E-02 dl-find/turbomole/=============================== Tstep: 25.4 Ttot: 7123.1 == eandg Spin: 0.79562501 Energy calculation finished, energy: -2.257242014E+03 Rejecting step, energy 1.925E-05 higher Trust radius 3.200E-02 dl-find/turbomole/=============================== Tstep: 22.0 Ttot: 7145.1 == eandg Spin: 0.79563778 Energy calculation finished, energy: -2.257242023E+03 Rejecting step, energy 1.027E-05 higher Trust radius 1.600E-02 dl-find/turbomole/=============================== Tstep: 21.6 Ttot: 7166.7 == eandg Spin: 0.79564255 Energy calculation finished, energy: -2.257242015E+03 Rejecting step, energy 1.785E-05 higher Trust radius 8.001E-03 dl-find/turbomole/=============================== Tstep: 18.9 Ttot: 7185.6 == eandg Spin: 0.79564578 Energy calculation finished, energy: -2.257242029E+03 Rejecting step, energy 3.533E-06 higher Trust radius 4.000E-03 dl-find/turbomole/=============================== Tstep: 18.6 Ttot: 7204.2 == eandg Spin: 0.79564759 Energy calculation finished, energy: -2.257242034E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 341 Energy 8.5000E-07 Target: 1.0000E-06 converged? yes Max step 1.3370E-03 Target: 1.8000E-03 converged? yes component 83 RMS step 3.9039E-04 Target: 1.2000E-03 converged? yes Max grad 4.5188E-04 Target: 4.5000E-04 converged? no component 23 RMS grad 1.2251E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.351E-01 Trust radius 8.001E-03 dl-find/turbomole/=============================== Tstep: 17.1 Ttot: 7221.2 == eandg Spin: 0.79564693 Energy calculation finished, energy: -2.257242032E+03 Rejecting step, energy 1.806E-06 higher Trust radius 4.000E-03 dl-find/turbomole/=============================== Tstep: 17.2 Ttot: 7238.4 == eandg Spin: 0.79564715 Energy calculation finished, energy: -2.257242035E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 343 Energy 1.1710E-06 Target: 1.0000E-06 converged? no Max step 1.4189E-03 Target: 1.8000E-03 converged? yes component 81 RMS step 3.9039E-04 Target: 1.2000E-03 converged? yes Max grad 4.3016E-04 Target: 4.5000E-04 converged? yes component 23 RMS grad 1.1891E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.968E-01 Trust radius 8.001E-03 dl-find/turbomole/=============================== Tstep: 16.8 Ttot: 7255.2 == eandg Spin: 0.79564534 Energy calculation finished, energy: -2.257242016E+03 Rejecting step, energy 1.863E-05 higher Trust radius 4.000E-03 dl-find/turbomole/=============================== Tstep: 19.2 Ttot: 7274.4 == eandg Spin: 0.79564522 Energy calculation finished, energy: -2.257242020E+03 Rejecting step, energy 1.462E-05 higher Trust radius 2.000E-03 dl-find/turbomole/=============================== Tstep: 16.9 Ttot: 7291.3 == eandg Spin: 0.79564560 Energy calculation finished, energy: -2.257242032E+03 Rejecting step, energy 3.507E-06 higher Trust radius 1.000E-03 dl-find/turbomole/=============================== Tstep: 16.7 Ttot: 7308.0 == eandg Spin: 0.79564583 Energy calculation finished, energy: -2.257242031E+03 Rejecting step, energy 3.966E-06 higher Trust radius 5.000E-04 dl-find/turbomole/=============================== Tstep: 14.2 Ttot: 7322.3 == eandg Spin: 0.79564607 Energy calculation finished, energy: -2.257242031E+03 Rejecting step, energy 4.118E-06 higher Trust radius 2.500E-04 dl-find/turbomole/=============================== Tstep: 14.1 Ttot: 7336.4 == eandg Spin: 0.79564629 Energy calculation finished, energy: -2.257242031E+03 Rejecting step, energy 4.195E-06 higher Trust radius 1.250E-04 dl-find/turbomole/=============================== Tstep: 14.0 Ttot: 7350.4 == eandg Spin: 0.79564648 Energy calculation finished, energy: -2.257242035E+03 Testing convergence in cycle 350 Energy 3.9000E-08 Target: 1.0000E-06 converged? yes Max step 4.3954E-05 Target: 1.8000E-03 converged? yes component 81 RMS step 1.2200E-05 Target: 1.2000E-03 converged? yes Max grad 4.2966E-04 Target: 4.5000E-04 converged? yes component 23 RMS grad 1.1880E-04 Target: 3.0000E-04 converged? yes Convergence reached Optimisation converged ---------------------- Final converged energy: -2257.242035059000 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 ................................ 35 Number of input geometries ..................... 1 Variables to be optimised ...................... 105 No restart information is written This run has not been restarted. Number of energy evaluations on this processor . 350 Number of steps ................................ 350 Number of accepted steps / line searches ....... 153 Timing report ============= Module CPU time Wall clock time Total ................................. 64.545 (100.00%) 7363.625 (100.00%) seconds Energy and Gradient ................... 64.432 ( 99.83%) 7363.458 (100.00%) seconds Step direction ........................ 0.013 ( 0.02%) 0.048 ( 0.00%) seconds Coordinate transformation ............. 0.002 ( 0.00%) 0.002 ( 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: 13.9 Ttot: 7364.3 == dl-find/========================================= Tstep: 0.0 Ttot: 7364.3 == dl-find/copy_object/============================= Tstep: 0.0 Ttot: 7364.3 == dl-find/get_number_of_atoms/===================== Tstep: 0.0 Ttot: 7364.3 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 7364.3 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 7364.3 == 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 Atom 34 free Atom 35 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 ................................ 35 Number of input geometries ..................... 1 Variables to be optimised ...................... 105 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: 7364.3 == eandg Spin: 0.79572441 Energy calculation finished, energy: -2.257242035E+03 dl-find/turbomole/=============================== Tstep: 56.0 Ttot: 7420.3 == hessian Analytic hessian calculated Hessian eigenvalues: -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00003 0.00006 0.00009 0.00013 0.00015 0.00015 0.00022 0.00030 0.00038 0.00044 0.00049 0.00062 0.00082 0.00087 0.00100 0.00106 0.00126 0.00144 0.00163 0.00188 0.00216 0.00260 0.00283 0.00304 0.00327 0.00377 0.00424 0.00444 0.00517 0.00538 0.00563 0.00591 0.00675 0.00685 0.00726 0.00730 0.00777 0.00811 0.00861 0.00930 0.01020 0.01038 0.01059 0.01116 0.01146 0.01293 0.01357 0.01408 0.01496 0.01776 0.01854 0.02059 0.02115 0.02170 0.02259 0.02322 0.02604 0.02754 0.02840 0.02930 0.03087 0.03135 0.03469 0.03697 0.03905 0.04003 0.04187 0.04838 0.05040 0.05208 0.05365 0.05646 0.05724 0.06104 0.06244 0.06262 0.06713 0.06866 0.07044 0.07531 0.07689 0.07821 0.08260 0.08543 0.08883 0.09091 0.09286 0.09905 0.10005 0.10390 0.10987 0.39622 0.39751 0.39812 0.39833 0.40171 0.40199 0.40388 0.40465 Testing convergence in cycle 1 Max grad 4.2929E-04 Target: 4.5000E-04 converged? yes component 23 RMS grad 1.1883E-04 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 0.0000243604 25.371 36.504 0.0000578005 0.0007403671 -0.0016572063 2 0.0000565392 38.653 55.613 0.0000880572 0.0007403671 -0.0016572063 3 0.0000931219 49.606 71.371 0.0001130097 0.0007403671 -0.0016572063 4 0.0001260058 57.703 83.022 0.0001314574 0.0007403671 -0.0016572063 5 0.0001457326 62.056 89.285 0.0001413736 0.0007403671 -0.0016572063 6 0.0001514315 63.258 91.014 0.0001441113 0.0007403671 -0.0016572063 7 0.0002187817 76.034 109.396 0.0001732190 0.0007403671 -0.0016572063 8 0.0003022894 89.375 128.591 0.0002036111 0.0007403671 -0.0016572063 9 0.0003785267 100.012 143.895 0.0002278443 0.0007403440 -0.0016570936 10 0.0004418767 108.057 155.471 0.0002461731 0.0007250384 -0.0015850920 11 0.0004882280 113.584 163.421 0.0002587625 0.0007146586 -0.0015388074 12 0.0006157346 127.556 183.525 0.0002905941 0.0006888947 -0.0014316034 13 0.0008189704 147.109 211.657 0.0003351383 0.0006539900 -0.0013008970 14 0.0008734591 151.924 218.584 0.0003461077 0.0006455984 -0.0012715772 15 0.0010036180 162.850 234.305 0.0003710002 0.0006268522 -0.0012086383 16 0.0010555944 167.014 240.296 0.0003804858 0.0006198166 -0.0011858656 17 0.0012555291 182.145 262.066 0.0004149572 0.0005947462 -0.0011081176 18 0.0014447136 195.387 281.118 0.0004451238 0.0005734410 -0.0010458172 19 0.0016267323 207.330 298.302 0.0004723327 0.0005547270 -0.0009936323 20 0.0018845762 223.157 321.074 0.0005083898 0.0005306520 -0.0009296287 21 0.0021647665 239.172 344.115 0.0005448732 0.0005071213 -0.0008701320 22 0.0025957508 261.900 376.816 0.0005966525 0.0004751299 -0.0007935458 23 0.0028285084 273.390 393.348 0.0006228288 0.0004595726 -0.0007579209 24 0.0030395253 283.405 407.756 0.0006456436 0.0004463444 -0.0007283966 25 0.0032694036 293.926 422.894 0.0006696135 0.0004327745 -0.0006988029 26 0.0037703003 315.640 454.136 0.0007190812 0.0004058134 -0.0006419541 27 0.0042397976 334.716 481.582 0.0007625398 0.0003832608 -0.0005962486 28 0.0044354413 342.352 492.568 0.0007799349 0.0003745241 -0.0005789656 29 0.0051749886 369.793 532.050 0.0008424510 0.0003444595 -0.0005211807 30 0.0053795254 377.030 542.462 0.0008589382 0.0003368710 -0.0005069895 31 0.0056311504 385.747 555.004 0.0008787969 0.0003279149 -0.0004904360 32 0.0059068538 395.078 568.428 0.0009000530 0.0003185485 -0.0004733445 33 0.0067457866 422.202 607.455 0.0009618476 0.0002925785 -0.0004270850 34 0.0068478525 425.384 612.033 0.0009690968 0.0002896519 -0.0004219726 35 0.0072644974 438.134 630.377 0.0009981429 0.0002781720 -0.0004021083 36 0.0073004842 439.218 631.937 0.0010006122 0.0002772141 -0.0004004643 37 0.0077661878 453.010 651.781 0.0010320337 0.0002652663 -0.0003801302 38 0.0081134348 463.027 666.193 0.0010548539 0.0002568661 -0.0003660203 39 0.0086137483 477.090 686.426 0.0010868911 0.0002454569 -0.0003470967 40 0.0093003479 495.740 713.259 0.0011293786 0.0002309981 -0.0003235035 41 0.0102009722 519.188 746.996 0.0011827984 0.0002138657 -0.0002960927 42 0.0103759442 523.622 753.376 0.0011928993 0.0002107532 -0.0002911747 43 0.0105893410 528.979 761.083 0.0012051037 0.0002070450 -0.0002853402 44 0.0111590092 543.022 781.287 0.0012370942 0.0001975934 -0.0002705882 45 0.0114588359 550.268 791.713 0.0012536035 0.0001928647 -0.0002632715 46 0.0129324335 584.581 841.081 0.0013317726 0.0001717972 -0.0002311793 47 0.0135748228 598.924 861.717 0.0013644482 0.0001636104 -0.0002189278 48 0.0140790861 609.946 877.576 0.0013895596 0.0001575556 -0.0002099447 49 0.0149572129 628.680 904.530 0.0014322383 0.0001477209 -0.0001954931 50 0.0177591962 685.040 985.620 0.0015606359 0.0001213575 -0.0001575959 51 0.0185409790 699.956 1007.080 0.0015946166 0.0001151304 -0.0001488221 52 0.0205902948 737.625 1061.278 0.0016804331 0.0001006729 -0.0001287130 53 0.0211482619 747.552 1075.561 0.0017030496 0.0000971486 -0.0001238665 54 0.0217000146 757.241 1089.501 0.0017251226 0.0000938181 -0.0001193065 55 0.0225909675 772.630 1111.642 0.0017601812 0.0000887426 -0.0001123948 56 0.0232210980 783.332 1127.039 0.0017845607 0.0000853630 -0.0001078178 57 0.0260361781 829.455 1193.401 0.0018896378 0.0000721095 -0.0000900657 58 0.0275414547 853.096 1227.414 0.0019434948 0.0000660800 -0.0000820953 59 0.0284018396 866.318 1246.439 0.0019736184 0.0000629152 -0.0000779386 60 0.0292979113 879.878 1265.949 0.0020045103 0.0000598166 -0.0000738871 61 0.0308688201 903.159 1299.445 0.0020575480 0.0000548264 -0.0000674004 62 0.0313477686 910.139 1309.487 0.0020734486 0.0000534078 -0.0000655653 63 0.0346862363 957.377 1377.451 0.0021810647 0.0000446744 -0.0000543547 64 0.0369735076 988.438 1422.142 0.0022518283 0.0000396838 -0.0000480184 65 0.0390479083 1015.788 1461.493 0.0023141358 0.0000357299 -0.0000430360 66 0.0400327950 1028.519 1479.809 0.0023431382 0.0000340194 -0.0000408912 67 0.0418703260 1051.859 1513.390 0.0023963107 0.0000310831 -0.0000372248 68 0.0483763217 1130.631 1626.725 0.0025757658 0.0000228525 -0.0000270576 69 0.0503978650 1154.012 1660.366 0.0026290329 0.0000208410 -0.0000245992 70 0.0520829256 1173.146 1687.895 0.0026726226 0.0000193222 -0.0000227503 71 0.0536461436 1190.621 1713.038 0.0027124342 0.0000180283 -0.0000211803 72 0.0564580558 1221.426 1757.360 0.0027826137 0.0000159473 -0.0000186658 73 0.0572447035 1229.906 1769.560 0.0028019321 0.0000154163 -0.0000180263 74 0.0610414794 1270.038 1827.302 0.0028933600 0.0000131258 -0.0000152783 75 0.0624422567 1284.528 1848.149 0.0029263701 0.0000123825 -0.0000143903 76 0.0626161304 1286.315 1850.721 0.0029304416 0.0000122936 -0.0000142843 77 0.0671253556 1331.826 1916.201 0.0030341235 0.0000102285 -0.0000118285 78 0.0686620071 1346.984 1938.010 0.0030686560 0.0000096184 -0.0000111061 79 0.0704396775 1364.310 1962.937 0.0031081261 0.0000089642 -0.0000103332 80 0.0753138333 1410.723 2029.715 0.0032138628 0.0000074173 -0.0000085129 81 0.0768851532 1425.363 2050.780 0.0032472161 0.0000069856 -0.0000080069 82 0.0782097660 1437.589 2068.370 0.0032750689 0.0000066438 -0.0000076070 83 0.0825969068 1477.359 2125.591 0.0033656724 0.0000056410 -0.0000064369 84 0.0854289942 1502.474 2161.725 0.0034228873 0.0000050854 -0.0000057909 85 0.0888319805 1532.106 2204.359 0.0034903954 0.0000044983 -0.0000051103 86 0.0909060871 1549.890 2229.945 0.0035309083 0.0000041783 -0.0000047402 87 0.0928598631 1566.456 2253.781 0.0035686501 0.0000039002 -0.0000044192 88 0.0990543031 1617.860 2327.740 0.0036857564 0.0000031477 -0.0000035533 89 0.1000471849 1625.948 2339.377 0.0037041826 0.0000030430 -0.0000034332 90 0.1038965745 1656.933 2383.957 0.0037747706 0.0000026727 -0.0000030089 91 0.1098656424 1703.865 2451.482 0.0038816905 0.0000021943 -0.0000024628 92 0.3962180010 3235.723 4655.484 0.0073715201 0.0000000027 -0.0000000029 93 0.3975093884 3240.992 4663.064 0.0073835233 0.0000000026 -0.0000000028 94 0.3981156368 3243.463 4666.619 0.0073891515 0.0000000026 -0.0000000028 95 0.3983272742 3244.325 4667.859 0.0073911153 0.0000000026 -0.0000000028 96 0.4017108195 3258.075 4687.643 0.0074224404 0.0000000024 -0.0000000026 97 0.4019939239 3259.223 4689.294 0.0074250554 0.0000000024 -0.0000000026 98 0.4038771384 3266.848 4700.265 0.0074424271 0.0000000023 -0.0000000025 99 0.4046479449 3269.964 4704.748 0.0074495257 0.0000000023 -0.0000000025 total 0.2048019648 0.0236940681 -0.0433543288 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 ......................... 0.204802 537.707 128.515 64671.3 H_trans ..................... 0.002375 6.236 1.490 750.0 H_rot ....................... 0.001425 3.742 0.894 450.0 H_vib ....................... 0.023694 62.209 14.868 7482.0 H_total ..................... 0.027494 72.186 17.253 8682.0 S_trans*T ................... 0.020895 54.859 13.112 6598.0 S_rot*T ..................... 0.016937 44.468 10.628 5348.3 S_vib*T ..................... 0.043354 113.827 27.205 13690.2 S_total*T ................... 0.081186 213.154 50.945 25636.6 H(T) ........................ 0.232296 609.894 145.768 73353.3 S(T)*T ...................... 0.081186 213.154 50.945 25636.6 G(T) ........................ 0.151110 396.739 94.823 47716.8 Total free energy G (electronic energy+ZPE+RRHO): -2257.090925 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 ................... 0.017851 46.868 11.202 5636.9 S_total*T ................... 0.078143 205.163 49.035 24675.5 S(T)*T ...................... 0.078143 205.163 49.035 24675.5 G(T) ........................ 0.154154 404.730 96.733 48677.9 Total free energy G (electronic energy+ZPE+RRHO): -2257.087881 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 ................................ 35 Number of input geometries ..................... 1 Variables to be optimised ...................... 105 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 ................................. 0.219 (100.00%) 1359.387 (100.00%) seconds Energy and Gradient ................... 0.009 ( 3.88%) 55.960 ( 4.12%) seconds Step direction ........................ 0.000 ( 0.00%) 0.000 ( 0.00%) seconds Coordinate transformation ............. 0.001 ( 0.66%) 0.010 ( 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] 1303.110 14.9% rdgrad [ 351] 2201.895 25.2% ridft [ 351] 5148.288 59.0% define [ 2] 0.770 0.0% ChemShell 69.642 0.8% Total 8723.706 Timing Analysis by Module module # calls time time (exc) percent write_xyz [ 1] 0.000 0.000 0.0% dl-find [ 2] 8723.094 1.333 0.0% turbomole [ 352] 8721.760 8698.675 99.7% set_matrix_element [6461106] 22.990 22.990 0.3% get_number_of_bqs [ 354] 0.005 0.005 0.0% get_atom_entry [ 12320] 0.073 0.073 0.0% set_matrix_size [ 707] 0.013 0.013 0.0% get_number_of_atoms [ 354] 0.004 0.004 0.0% copy_object [ 2] 0.000 0.000 0.0% read_xyz [ 1] 0.001 0.001 0.0% Other 0.611 0.0% Total 8723.706 ChemShell exiting code 0 ### Cleaning up files ... removing unnecessary scratch files ... ### Compressing results and copying back result archive ... Creating tgz-file '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/carbon/7_Li7/st_st161905.18231300.tgz' ... st_st161905.18231300/ st_st161905.18231300/qts_hessian_rs.txt st_st161905.18231300/qts_reactant.txt st_st161905.18231300/vibmode_0105_mov.xyz st_st161905.18231300/vibmode_0104_mov.xyz st_st161905.18231300/vibmode_0103_mov.xyz st_st161905.18231300/vibmode_0102_mov.xyz st_st161905.18231300/vibmode_0101_mov.xyz st_st161905.18231300/vibmode_0100_mov.xyz st_st161905.18231300/vibmode_0099_mov.xyz st_st161905.18231300/vibmode_0098_mov.xyz st_st161905.18231300/vibmode_0097_mov.xyz st_st161905.18231300/vibmode_0096_mov.xyz st_st161905.18231300/vibmode_0095_mov.xyz st_st161905.18231300/vibmode_0094_mov.xyz st_st161905.18231300/vibmode_0093_mov.xyz st_st161905.18231300/vibmode_0092_mov.xyz st_st161905.18231300/vibmode_0091_mov.xyz st_st161905.18231300/vibmode_0090_mov.xyz st_st161905.18231300/vibmode_0089_mov.xyz st_st161905.18231300/vibmode_0088_mov.xyz st_st161905.18231300/vibmode_0087_mov.xyz st_st161905.18231300/vibmode_0086_mov.xyz st_st161905.18231300/vibmode_0085_mov.xyz st_st161905.18231300/vibmode_0084_mov.xyz st_st161905.18231300/vibmode_0083_mov.xyz st_st161905.18231300/vibmode_0082_mov.xyz st_st161905.18231300/vibmode_0081_mov.xyz st_st161905.18231300/vibmode_0080_mov.xyz st_st161905.18231300/vibmode_0079_mov.xyz st_st161905.18231300/vibmode_0078_mov.xyz st_st161905.18231300/vibmode_0077_mov.xyz st_st161905.18231300/vibmode_0076_mov.xyz st_st161905.18231300/vibmode_0075_mov.xyz st_st161905.18231300/vibmode_0074_mov.xyz st_st161905.18231300/vibmode_0073_mov.xyz st_st161905.18231300/vibmode_0072_mov.xyz st_st161905.18231300/vibmode_0071_mov.xyz st_st161905.18231300/vibmode_0070_mov.xyz st_st161905.18231300/vibmode_0069_mov.xyz st_st161905.18231300/vibmode_0068_mov.xyz st_st161905.18231300/vibmode_0067_mov.xyz st_st161905.18231300/vibmode_0066_mov.xyz st_st161905.18231300/vibmode_0065_mov.xyz st_st161905.18231300/vibmode_0064_mov.xyz st_st161905.18231300/vibmode_0063_mov.xyz st_st161905.18231300/vibmode_0062_mov.xyz st_st161905.18231300/vibmode_0061_mov.xyz st_st161905.18231300/vibmode_0060_mov.xyz st_st161905.18231300/vibmode_0059_mov.xyz st_st161905.18231300/vibmode_0058_mov.xyz st_st161905.18231300/vibmode_0057_mov.xyz st_st161905.18231300/vibmode_0056_mov.xyz st_st161905.18231300/vibmode_0055_mov.xyz st_st161905.18231300/vibmode_0054_mov.xyz st_st161905.18231300/vibmode_0053_mov.xyz st_st161905.18231300/vibmode_0052_mov.xyz st_st161905.18231300/vibmode_0051_mov.xyz st_st161905.18231300/vibmode_0050_mov.xyz st_st161905.18231300/vibmode_0049_mov.xyz st_st161905.18231300/vibmode_0048_mov.xyz st_st161905.18231300/vibmode_0047_mov.xyz st_st161905.18231300/vibmode_0046_mov.xyz st_st161905.18231300/vibmode_0045_mov.xyz st_st161905.18231300/vibmode_0044_mov.xyz st_st161905.18231300/vibmode_0043_mov.xyz st_st161905.18231300/vibmode_0042_mov.xyz st_st161905.18231300/vibmode_0041_mov.xyz st_st161905.18231300/vibmode_0040_mov.xyz st_st161905.18231300/vibmode_0039_mov.xyz st_st161905.18231300/vibmode_0038_mov.xyz st_st161905.18231300/vibmode_0037_mov.xyz st_st161905.18231300/vibmode_0036_mov.xyz st_st161905.18231300/vibmode_0035_mov.xyz st_st161905.18231300/vibmode_0034_mov.xyz st_st161905.18231300/vibmode_0033_mov.xyz st_st161905.18231300/vibmode_0032_mov.xyz st_st161905.18231300/vibmode_0031_mov.xyz st_st161905.18231300/vibmode_0030_mov.xyz st_st161905.18231300/vibmode_0029_mov.xyz st_st161905.18231300/vibmode_0028_mov.xyz st_st161905.18231300/vibmode_0027_mov.xyz st_st161905.18231300/vibmode_0026_mov.xyz st_st161905.18231300/vibmode_0025_mov.xyz st_st161905.18231300/vibmode_0024_mov.xyz st_st161905.18231300/vibmode_0023_mov.xyz st_st161905.18231300/vibmode_0022_mov.xyz st_st161905.18231300/vibmode_0021_mov.xyz st_st161905.18231300/vibmode_0020_mov.xyz st_st161905.18231300/vibmode_0019_mov.xyz st_st161905.18231300/vibmode_0018_mov.xyz st_st161905.18231300/vibmode_0017_mov.xyz st_st161905.18231300/vibmode_0016_mov.xyz st_st161905.18231300/vibmode_0015_mov.xyz st_st161905.18231300/vibmode_0014_mov.xyz st_st161905.18231300/vibmode_0013_mov.xyz st_st161905.18231300/vibmode_0012_mov.xyz st_st161905.18231300/vibmode_0011_mov.xyz st_st161905.18231300/vibmode_0010_mov.xyz st_st161905.18231300/vibmode_0009_mov.xyz st_st161905.18231300/vibmode_0008_mov.xyz st_st161905.18231300/vibmode_0007_mov.xyz st_st161905.18231300/vibmode_0006_mov.xyz st_st161905.18231300/vibmode_0005_mov.xyz st_st161905.18231300/vibmode_0004_mov.xyz st_st161905.18231300/vibmode_0003_mov.xyz st_st161905.18231300/vibmode_0002_mov.xyz st_st161905.18231300/vibmode_0001_mov.xyz st_st161905.18231300/vibspectrum st_st161905.18231300/vib_normal_modes st_st161905.18231300/hessian st_st161905.18231300/dipgrad st_st161905.18231300/amat.tmp st_st161905.18231300/a3mat.tmp st_st161905.18231300/a2mat.tmp st_st161905.18231300/aoforce.log st_st161905.18231300/control st_st161905.18231300/control.dbg st_st161905.18231300/dl-find.result st_st161905.18231300/gradient st_st161905.18231300/energy st_st161905.18231300/geom_opt.xyz st_st161905.18231300/dl-find.gradient st_st161905.18231300/dl-find.energy st_st161905.18231300/dl-find.coo st_st161905.18231300/geom_opt.c st_st161905.18231300/rdgrad.log st_st161905.18231300/out.ccf st_st161905.18231300/cosmo_transfer.tmp st_st161905.18231300/statistics st_st161905.18231300/ridft.log st_st161905.18231300/auxbasis st_st161905.18231300/beta st_st161905.18231300/alpha st_st161905.18231300/basis st_st161905.18231300/define.log st_st161905.18231300/script st_st161905.18231300/point_charges st_st161905.18231300/coord.save st_st161905.18231300/coord st_st161905.18231300/path_force.xyz st_st161905.18231300/path_active.xyz st_st161905.18231300/path.xyz st_st161905.18231300/geom_ini.c st_st161905.18231300/chemsh.err st_st161905.18231300/struc.xyz st_st161905.18231300/opt.out st_st161905.18231300/opt.err st_st161905.18231300/opt.chm st_st161905.18231300/crest.sbatch st_st161905.18231300/chemshell_job.sh ### Cleanup of /tmp/st_st161905.18231300 is done by SYSTEM automatically END_TIME = 2025-07-26 09:26:09 ======================== JOB EFFICIENCY REPORT ======================== Job ID: 18231300 Cluster: justus2 User/Group: st_st161905/st_us-031100 State: COMPLETED (exit code 0) Nodes: 1 Cores per node: 24 CPU Utilized: 2-06:50:44 CPU Efficiency: 94.13% of 2-10:16:00 core-walltime Job Wall-clock time: 02:25:40 Memory Utilized: 4.58 GB Memory Efficiency: 8.88% of 51.56 GB