### Setting up shell environment ... ### Printing basic job infos to stdout ... START_TIME = 2025-11-09 01:48:03 HOSTNAME = n1220 JOB USER = st_ac145129 JOB NAME = opt JOB ID = 18972237 Submit directory = /lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/with-N-down/singlet/6-3li-bound Number of CPUs = 24 Number of nodes = 1 ### Creating RUN directory on local disc and changing to it ... runDIR = /tmp/st_ac145129.18972237 Basename of runDIR = st_ac145129.18972237 Dirname of runDIR = /tmp Tar archive name = st_ac145129.18972237 ### Loading modules and defining environment: Loaded module = chem/molden/5.9 compiler/intel/19.1 numlib/mkl/2020 chem/turbomole/7.7.1 TURBOMOLE_VERSION = 7.7.1_tmolex20232 TURBOTMPDIR = /tmp/st_ac145129.18972237 (/tmp/st_ac145129.18972237=/tmp/st_ac145129.18972237) TURBOMOLE_MODE = compute PARA_ARCH = SMP PARNODES = 24 ### Copying input files for job (if required): '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/with-N-down/singlet/6-3li-bound/chemshell_job.sh' -> '/tmp/st_ac145129.18972237/chemshell_job.sh' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/with-N-down/singlet/6-3li-bound/in.xyz' -> '/tmp/st_ac145129.18972237/in.xyz' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/with-N-down/singlet/6-3li-bound/opt.chm' -> '/tmp/st_ac145129.18972237/opt.chm' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/with-N-down/singlet/6-3li-bound/opt.err' -> '/tmp/st_ac145129.18972237/opt.err' '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/with-N-down/singlet/6-3li-bound/opt.out' -> '/tmp/st_ac145129.18972237/opt.out' ### Performing Turbomole calculations ... Initialising ChemShell DEVELOPMENT VERSION 3.7_2023_DLF_GPR.dev on linux read_xyz/======================================== Tstep: 0.0 Ttot: 0.0 == dl-find/========================================= Tstep: 0.0 Ttot: 0.0 == dl-find/copy_object/============================= Tstep: 0.0 Ttot: 0.0 == dl-find/get_number_of_atoms/===================== Tstep: 0.0 Ttot: 0.0 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 0.0 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 0.0 == Using 2018 CODATA recommended values *********************************************************************** ** ** ** --------------------- ** ** DL-FIND ** ** Geometry Optimisation ** ** --------------------- ** ** ** ** J. Kaestner, J.M. Carr, T.W. Keal, ** ** W. Thiel, A. Wander and P. Sherwood ** ** ** ** J. Phys. Chem. A, 2009, 113 (43), 11856. ** ** ** ** Please include this reference in published work using DL-FIND. ** ** ** ** Copyright: STFC Daresbury Laboratory ** ** and the University of Stuttgart ** ** Revision: 341 $ ** ** ** *********************************************************************** Atom 1 free Atom 2 free Atom 3 free Atom 4 free Atom 5 free Atom 6 free Atom 7 free Atom 8 free Atom 9 free Atom 10 free Atom 11 free Atom 12 free Atom 13 free Atom 14 free Atom 15 free Atom 16 free Atom 17 free Atom 18 free Atom 19 free Atom 20 free Atom 21 free Atom 22 free Atom 23 free Atom 24 free Atom 25 free Atom 26 free Atom 27 free Atom 28 free Atom 29 free Atom 30 free Atom 31 free Atom 32 free Atom 33 free Atom 34 free Atom 35 free Atom 36 free Atom 37 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 ................................ 37 Number of input geometries ..................... 1 Variables to be optimised ...................... 111 No restart information is written This run has not been restarted. Maximum number of steps ........................ 10000 Maximum number of energy evaluations ........... 100000000 dl-find/turbomole/=============================== Tstep: 0.0 Ttot: 0.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511932960E+03 Testing convergence in cycle 1 Max grad 6.3906E-03 Target: 4.5000E-04 converged? no component 73 RMS grad 2.2229E-03 Target: 3.0000E-04 converged? no Predicted step length 2.000E-02 Trust radius 1.000E-01 dl-find/turbomole/=============================== Tstep: 84.2 Ttot: 84.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511933411E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 2 Energy 4.5113E-04 Target: 1.0000E-06 converged? no Max step 5.4575E-03 Target: 1.8000E-03 converged? no component 73 RMS step 1.8983E-03 Target: 1.2000E-03 converged? no Max grad 5.8513E-03 Target: 4.5000E-04 converged? no component 73 RMS grad 2.0557E-03 Target: 3.0000E-04 converged? no Predicted step length 3.054E-01 Trust radius 2.000E-01 dl-find/turbomole/=============================== Tstep: 41.1 Ttot: 125.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511936061E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 3 Energy 2.6496E-03 Target: 1.0000E-06 converged? no Max step 4.9347E-02 Target: 1.8000E-03 converged? no component 58 RMS step 1.8983E-02 Target: 1.2000E-03 converged? no Max grad 6.3910E-03 Target: 4.5000E-04 converged? no component 55 RMS grad 1.3477E-03 Target: 3.0000E-04 converged? no Predicted step length 2.232E-01 Trust radius 4.000E-01 dl-find/turbomole/=============================== Tstep: 52.1 Ttot: 177.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511935640E+03 Rejecting step, energy 4.206E-04 higher Trust radius 1.116E-01 dl-find/turbomole/=============================== Tstep: 39.1 Ttot: 216.6 == eandg Spin: 0.00000000 Energy calculation finished, energy: -2.511936625E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 5 Energy 5.6439E-04 Target: 1.0000E-06 converged? no Max step 2.7561E-02 Target: 1.8000E-03 converged? no component 88 RMS step 1.0593E-02 Target: 1.2000E-03 converged? no Max grad 5.2996E-03 Target: 4.5000E-04 converged? no component 55 RMS grad 9.7614E-04 Target: 3.0000E-04 converged? no Predicted step length 5.128E-02 Trust radius 2.232E-01 dl-find/turbomole/=============================== Tstep: 41.3 Ttot: 257.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511936856E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 6 Energy 2.3079E-04 Target: 1.0000E-06 converged? no Max step 1.5588E-02 Target: 1.8000E-03 converged? no component 88 RMS step 4.8675E-03 Target: 1.2000E-03 converged? no Max grad 1.8230E-03 Target: 4.5000E-04 converged? no component 91 RMS grad 5.4353E-04 Target: 3.0000E-04 converged? no Predicted step length 5.436E-02 Trust radius 4.464E-01 dl-find/turbomole/=============================== Tstep: 40.7 Ttot: 298.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511937026E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 7 Energy 1.7035E-04 Target: 1.0000E-06 converged? no Max step 2.1360E-02 Target: 1.8000E-03 converged? no component 88 RMS step 5.1600E-03 Target: 1.2000E-03 converged? no Max grad 1.7880E-03 Target: 4.5000E-04 converged? no component 91 RMS grad 5.5144E-04 Target: 3.0000E-04 converged? no Predicted step length 1.674E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 45.8 Ttot: 344.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511937434E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 8 Energy 4.0829E-04 Target: 1.0000E-06 converged? no Max step 6.7889E-02 Target: 1.8000E-03 converged? no component 88 RMS step 1.5885E-02 Target: 1.2000E-03 converged? no Max grad 3.9642E-03 Target: 4.5000E-04 converged? no component 55 RMS grad 7.9108E-04 Target: 3.0000E-04 converged? no Predicted step length 2.213E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 45.1 Ttot: 389.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511937689E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 9 Energy 2.5432E-04 Target: 1.0000E-06 converged? no Max step 9.3161E-02 Target: 1.8000E-03 converged? no component 91 RMS step 2.1005E-02 Target: 1.2000E-03 converged? no Max grad 9.2477E-03 Target: 4.5000E-04 converged? no component 76 RMS grad 1.4226E-03 Target: 3.0000E-04 converged? no Predicted step length 1.457E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 51.0 Ttot: 440.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511938047E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 10 Energy 3.5801E-04 Target: 1.0000E-06 converged? no Max step 6.3353E-02 Target: 1.8000E-03 converged? no component 91 RMS step 1.3829E-02 Target: 1.2000E-03 converged? no Max grad 3.9145E-03 Target: 4.5000E-04 converged? no component 76 RMS grad 6.9092E-04 Target: 3.0000E-04 converged? no Predicted step length 1.089E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 52.3 Ttot: 492.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511938264E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 11 Energy 2.1684E-04 Target: 1.0000E-06 converged? no Max step 4.9604E-02 Target: 1.8000E-03 converged? no component 91 RMS step 1.0336E-02 Target: 1.2000E-03 converged? no Max grad 1.9059E-03 Target: 4.5000E-04 converged? no component 58 RMS grad 4.9109E-04 Target: 3.0000E-04 converged? no Predicted step length 1.373E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 48.3 Ttot: 541.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511938448E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 12 Energy 1.8467E-04 Target: 1.0000E-06 converged? no Max step 6.5233E-02 Target: 1.8000E-03 converged? no component 91 RMS step 1.3031E-02 Target: 1.2000E-03 converged? no Max grad 3.0007E-03 Target: 4.5000E-04 converged? no component 85 RMS grad 6.5541E-04 Target: 3.0000E-04 converged? no Predicted step length 2.045E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 50.3 Ttot: 591.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511938554E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 13 Energy 1.0599E-04 Target: 1.0000E-06 converged? no Max step 1.0182E-01 Target: 1.8000E-03 converged? no component 91 RMS step 1.9409E-02 Target: 1.2000E-03 converged? no Max grad 5.6703E-03 Target: 4.5000E-04 converged? no component 76 RMS grad 9.4683E-04 Target: 3.0000E-04 converged? no Predicted step length 9.673E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 47.0 Ttot: 638.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511938695E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 14 Energy 1.4114E-04 Target: 1.0000E-06 converged? no Max step 4.9407E-02 Target: 1.8000E-03 converged? no component 91 RMS step 9.1812E-03 Target: 1.2000E-03 converged? no Max grad 2.6283E-03 Target: 4.5000E-04 converged? no component 76 RMS grad 4.9468E-04 Target: 3.0000E-04 converged? no Predicted step length 1.162E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 47.5 Ttot: 685.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511938811E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 15 Energy 1.1525E-04 Target: 1.0000E-06 converged? no Max step 6.0603E-02 Target: 1.8000E-03 converged? no component 91 RMS step 1.1029E-02 Target: 1.2000E-03 converged? no Max grad 1.3334E-03 Target: 4.5000E-04 converged? no component 77 RMS grad 4.2087E-04 Target: 3.0000E-04 converged? no Predicted step length 1.047E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 43.7 Ttot: 729.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511938876E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 16 Energy 6.5024E-05 Target: 1.0000E-06 converged? no Max step 5.6034E-02 Target: 1.8000E-03 converged? no component 91 RMS step 9.9398E-03 Target: 1.2000E-03 converged? no Max grad 2.4281E-03 Target: 4.5000E-04 converged? no component 76 RMS grad 5.2432E-04 Target: 3.0000E-04 converged? no Predicted step length 2.579E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 50.9 Ttot: 780.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511939089E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 17 Energy 2.1325E-04 Target: 1.0000E-06 converged? no Max step 1.4169E-01 Target: 1.8000E-03 converged? no component 91 RMS step 2.4481E-02 Target: 1.2000E-03 converged? no Max grad 3.0135E-03 Target: 4.5000E-04 converged? no component 76 RMS grad 5.9496E-04 Target: 3.0000E-04 converged? no Predicted step length 5.416E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 51.5 Ttot: 832.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511938752E+03 Rejecting step, energy 3.371E-04 higher Trust radius 2.500E-01 dl-find/turbomole/=============================== Tstep: 52.3 Ttot: 884.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511939179E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 19 Energy 9.0388E-05 Target: 1.0000E-06 converged? no Max step 1.4120E-01 Target: 1.8000E-03 converged? no component 91 RMS step 2.3729E-02 Target: 1.2000E-03 converged? no Max grad 7.2537E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 1.1255E-03 Target: 3.0000E-04 converged? no Predicted step length 2.415E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 48.0 Ttot: 932.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511939344E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 20 Energy 1.6481E-04 Target: 1.0000E-06 converged? no Max step 1.3643E-01 Target: 1.8000E-03 converged? no component 91 RMS step 2.2918E-02 Target: 1.2000E-03 converged? no Max grad 2.0221E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 5.6012E-04 Target: 3.0000E-04 converged? no Predicted step length 3.040E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 40.2 Ttot: 972.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511939541E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 21 Energy 1.9704E-04 Target: 1.0000E-06 converged? no Max step 1.7655E-01 Target: 1.8000E-03 converged? no component 91 RMS step 2.8858E-02 Target: 1.2000E-03 converged? no Max grad 1.5796E-03 Target: 4.5000E-04 converged? no component 4 RMS grad 4.6822E-04 Target: 3.0000E-04 converged? no Predicted step length 4.439E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 41.7 Ttot: 1014.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511939703E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 22 Energy 1.6211E-04 Target: 1.0000E-06 converged? no Max step 2.6271E-01 Target: 1.8000E-03 converged? no component 91 RMS step 4.2135E-02 Target: 1.2000E-03 converged? no Max grad 2.8748E-03 Target: 4.5000E-04 converged? no component 76 RMS grad 6.8693E-04 Target: 3.0000E-04 converged? no Predicted step length 1.048E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 47.3 Ttot: 1061.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511939978E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 23 Energy 2.7497E-04 Target: 1.0000E-06 converged? no Max step 3.0008E-01 Target: 1.8000E-03 converged? no component 91 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 3.7196E-03 Target: 4.5000E-04 converged? no component 76 RMS grad 8.4301E-04 Target: 3.0000E-04 converged? no Predicted step length 3.035E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 50.4 Ttot: 1111.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511940341E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 24 Energy 3.6315E-04 Target: 1.0000E-06 converged? no Max step 3.0316E-01 Target: 1.8000E-03 converged? no component 91 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 4.0966E-03 Target: 4.5000E-04 converged? no component 76 RMS grad 9.8776E-04 Target: 3.0000E-04 converged? no Predicted step length 3.447E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 46.2 Ttot: 1158.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511940620E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 25 Energy 2.7867E-04 Target: 1.0000E-06 converged? no Max step 3.0531E-01 Target: 1.8000E-03 converged? no component 91 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 4.3065E-03 Target: 4.5000E-04 converged? no component 76 RMS grad 1.0423E-03 Target: 3.0000E-04 converged? no Predicted step length 3.212E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 41.6 Ttot: 1199.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511941034E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 26 Energy 4.1357E-04 Target: 1.0000E-06 converged? no Max step 3.0900E-01 Target: 1.8000E-03 converged? no component 91 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 4.5611E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 1.1382E-03 Target: 3.0000E-04 converged? no Predicted step length 3.134E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 43.5 Ttot: 1243.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511941513E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 27 Energy 4.7880E-04 Target: 1.0000E-06 converged? no Max step 3.1161E-01 Target: 1.8000E-03 converged? no component 91 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 4.3000E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 1.1634E-03 Target: 3.0000E-04 converged? no Predicted step length 3.930E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 45.2 Ttot: 1288.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511942036E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 28 Energy 5.2389E-04 Target: 1.0000E-06 converged? no Max step 3.1376E-01 Target: 1.8000E-03 converged? no component 91 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 4.8555E-03 Target: 4.5000E-04 converged? no component 94 RMS grad 1.3220E-03 Target: 3.0000E-04 converged? no Predicted step length 3.122E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 45.4 Ttot: 1333.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511942644E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 29 Energy 6.0765E-04 Target: 1.0000E-06 converged? no Max step 3.1458E-01 Target: 1.8000E-03 converged? no component 91 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 4.6004E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 1.2783E-03 Target: 3.0000E-04 converged? no Predicted step length 3.050E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 46.6 Ttot: 1380.4 == eandg Spin: 0.00000000 Energy calculation finished, energy: -2.511943238E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 30 Energy 5.9356E-04 Target: 1.0000E-06 converged? no Max step 3.1672E-01 Target: 1.8000E-03 converged? no component 91 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 4.2962E-03 Target: 4.5000E-04 converged? no component 94 RMS grad 1.2939E-03 Target: 3.0000E-04 converged? no Predicted step length 3.315E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 44.5 Ttot: 1424.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511944129E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 31 Energy 8.9179E-04 Target: 1.0000E-06 converged? no Max step 3.1663E-01 Target: 1.8000E-03 converged? no component 91 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 4.1934E-03 Target: 4.5000E-04 converged? no component 94 RMS grad 1.2429E-03 Target: 3.0000E-04 converged? no Predicted step length 4.834E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 44.6 Ttot: 1469.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511945070E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 32 Energy 9.4084E-04 Target: 1.0000E-06 converged? no Max step 3.1749E-01 Target: 1.8000E-03 converged? no component 91 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 4.4260E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 1.2409E-03 Target: 3.0000E-04 converged? no Predicted step length 3.739E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 49.2 Ttot: 1518.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511945894E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 33 Energy 8.2407E-04 Target: 1.0000E-06 converged? no Max step 3.1696E-01 Target: 1.8000E-03 converged? no component 91 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 3.3222E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 1.1435E-03 Target: 3.0000E-04 converged? no Predicted step length 3.340E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 51.3 Ttot: 1570.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511946899E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 34 Energy 1.0049E-03 Target: 1.0000E-06 converged? no Max step 3.1567E-01 Target: 1.8000E-03 converged? no component 91 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 3.1820E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 1.1166E-03 Target: 3.0000E-04 converged? no Predicted step length 3.681E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 46.4 Ttot: 1616.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511947961E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 35 Energy 1.0615E-03 Target: 1.0000E-06 converged? no Max step 3.1624E-01 Target: 1.8000E-03 converged? no component 91 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 2.4017E-03 Target: 4.5000E-04 converged? no component 98 RMS grad 1.0257E-03 Target: 3.0000E-04 converged? no Predicted step length 3.366E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 43.2 Ttot: 1659.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511949278E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 36 Energy 1.3175E-03 Target: 1.0000E-06 converged? no Max step 3.0672E-01 Target: 1.8000E-03 converged? no component 91 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 2.4149E-03 Target: 4.5000E-04 converged? no component 100 RMS grad 1.0050E-03 Target: 3.0000E-04 converged? no Predicted step length 4.758E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 46.0 Ttot: 1705.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511950259E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 37 Energy 9.8049E-04 Target: 1.0000E-06 converged? no Max step 3.1713E-01 Target: 1.8000E-03 converged? no component 91 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 2.6079E-03 Target: 4.5000E-04 converged? no component 100 RMS grad 9.5071E-04 Target: 3.0000E-04 converged? no Predicted step length 4.065E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 48.4 Ttot: 1754.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511951701E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 38 Energy 1.4422E-03 Target: 1.0000E-06 converged? no Max step 2.9347E-01 Target: 1.8000E-03 converged? no component 91 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 2.6755E-03 Target: 4.5000E-04 converged? no component 100 RMS grad 9.2799E-04 Target: 3.0000E-04 converged? no Predicted step length 3.852E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 44.6 Ttot: 1798.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511952978E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 39 Energy 1.2770E-03 Target: 1.0000E-06 converged? no Max step 3.0541E-01 Target: 1.8000E-03 converged? no component 91 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 2.7546E-03 Target: 4.5000E-04 converged? no component 100 RMS grad 9.2400E-04 Target: 3.0000E-04 converged? no Predicted step length 3.627E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 40.4 Ttot: 1839.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511954207E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 40 Energy 1.2289E-03 Target: 1.0000E-06 converged? no Max step 2.9554E-01 Target: 1.8000E-03 converged? no component 91 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 2.7582E-03 Target: 4.5000E-04 converged? no component 100 RMS grad 9.0777E-04 Target: 3.0000E-04 converged? no Predicted step length 3.842E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 41.3 Ttot: 1880.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511955590E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 41 Energy 1.3829E-03 Target: 1.0000E-06 converged? no Max step 2.8421E-01 Target: 1.8000E-03 converged? no component 91 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 2.7500E-03 Target: 4.5000E-04 converged? no component 76 RMS grad 9.3748E-04 Target: 3.0000E-04 converged? no Predicted step length 4.548E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 41.0 Ttot: 1921.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511956994E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 42 Energy 1.4045E-03 Target: 1.0000E-06 converged? no Max step 2.8505E-01 Target: 1.8000E-03 converged? no component 91 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 2.8706E-03 Target: 4.5000E-04 converged? no component 76 RMS grad 9.3640E-04 Target: 3.0000E-04 converged? no Predicted step length 3.846E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 41.1 Ttot: 1962.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511958308E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 43 Energy 1.3141E-03 Target: 1.0000E-06 converged? no Max step 2.7132E-01 Target: 1.8000E-03 converged? no component 91 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 2.8807E-03 Target: 4.5000E-04 converged? no component 76 RMS grad 9.2326E-04 Target: 3.0000E-04 converged? no Predicted step length 3.405E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 39.3 Ttot: 2001.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511959765E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 44 Energy 1.4569E-03 Target: 1.0000E-06 converged? no Max step 2.4676E-01 Target: 1.8000E-03 converged? no component 91 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 3.5226E-03 Target: 4.5000E-04 converged? no component 76 RMS grad 9.7242E-04 Target: 3.0000E-04 converged? no Predicted step length 4.180E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 40.8 Ttot: 2042.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511961100E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 45 Energy 1.3351E-03 Target: 1.0000E-06 converged? no Max step 2.6950E-01 Target: 1.8000E-03 converged? no component 91 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 2.9636E-03 Target: 4.5000E-04 converged? no component 76 RMS grad 9.2545E-04 Target: 3.0000E-04 converged? no Predicted step length 3.294E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 42.0 Ttot: 2084.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511962545E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 46 Energy 1.4446E-03 Target: 1.0000E-06 converged? no Max step 2.1947E-01 Target: 1.8000E-03 converged? no component 91 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 3.3150E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 9.1061E-04 Target: 3.0000E-04 converged? no Predicted step length 3.219E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 36.3 Ttot: 2120.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511963829E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 47 Energy 1.2839E-03 Target: 1.0000E-06 converged? no Max step 2.2387E-01 Target: 1.8000E-03 converged? no component 91 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 3.3547E-03 Target: 4.5000E-04 converged? no component 76 RMS grad 9.4502E-04 Target: 3.0000E-04 converged? no Predicted step length 2.956E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 38.5 Ttot: 2159.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511965132E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 48 Energy 1.3033E-03 Target: 1.0000E-06 converged? no Max step 2.1549E-01 Target: 1.8000E-03 converged? no component 91 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 2.7857E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 8.5609E-04 Target: 3.0000E-04 converged? no Predicted step length 2.457E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 38.1 Ttot: 2197.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511966437E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 49 Energy 1.3047E-03 Target: 1.0000E-06 converged? no Max step 2.0385E-01 Target: 1.8000E-03 converged? no component 98 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 3.1149E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 8.4416E-04 Target: 3.0000E-04 converged? no Predicted step length 2.693E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 39.6 Ttot: 2237.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511967563E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 50 Energy 1.1259E-03 Target: 1.0000E-06 converged? no Max step 2.0020E-01 Target: 1.8000E-03 converged? no component 98 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 2.6077E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 8.0778E-04 Target: 3.0000E-04 converged? no Predicted step length 2.353E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 38.7 Ttot: 2275.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511968680E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 51 Energy 1.1168E-03 Target: 1.0000E-06 converged? no Max step 2.0362E-01 Target: 1.8000E-03 converged? no component 98 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 1.9783E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 6.9461E-04 Target: 3.0000E-04 converged? no Predicted step length 1.944E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 38.1 Ttot: 2314.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511969797E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 52 Energy 1.1170E-03 Target: 1.0000E-06 converged? no Max step 2.0279E-01 Target: 1.8000E-03 converged? no component 98 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 1.8056E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 6.2627E-04 Target: 3.0000E-04 converged? no Predicted step length 1.738E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 38.1 Ttot: 2352.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511970867E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 53 Energy 1.0699E-03 Target: 1.0000E-06 converged? no Max step 1.9791E-01 Target: 1.8000E-03 converged? no component 98 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 1.3451E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 5.5596E-04 Target: 3.0000E-04 converged? no Predicted step length 1.468E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 34.7 Ttot: 2386.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511971671E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 54 Energy 8.0451E-04 Target: 1.0000E-06 converged? no Max step 1.7990E-01 Target: 1.8000E-03 converged? no component 107 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 1.2317E-03 Target: 4.5000E-04 converged? no component 70 RMS grad 4.6894E-04 Target: 3.0000E-04 converged? no Predicted step length 1.127E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 40.0 Ttot: 2426.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511972353E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 55 Energy 6.8148E-04 Target: 1.0000E-06 converged? no Max step 1.9224E-01 Target: 1.8000E-03 converged? no component 101 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 1.1309E-03 Target: 4.5000E-04 converged? no component 100 RMS grad 4.1517E-04 Target: 3.0000E-04 converged? no Predicted step length 8.449E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 34.0 Ttot: 2460.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511973014E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 56 Energy 6.6154E-04 Target: 1.0000E-06 converged? no Max step 1.8415E-01 Target: 1.8000E-03 converged? no component 108 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 1.5809E-03 Target: 4.5000E-04 converged? no component 19 RMS grad 5.0642E-04 Target: 3.0000E-04 converged? no Predicted step length 5.106E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 37.8 Ttot: 2498.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511973809E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 57 Energy 7.9516E-04 Target: 1.0000E-06 converged? no Max step 1.8407E-01 Target: 1.8000E-03 converged? no component 101 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 1.5911E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 4.9036E-04 Target: 3.0000E-04 converged? no Predicted step length 4.686E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 38.8 Ttot: 2537.4 == eandg Spin: 0.00000000 Energy calculation finished, energy: -2.511974311E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 58 Energy 5.0169E-04 Target: 1.0000E-06 converged? no Max step 1.9081E-01 Target: 1.8000E-03 converged? no component 91 RMS step 4.4477E-02 Target: 1.2000E-03 converged? no Max grad 2.3097E-03 Target: 4.5000E-04 converged? no component 55 RMS grad 5.9463E-04 Target: 3.0000E-04 converged? no Predicted step length 3.999E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 35.9 Ttot: 2573.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511974474E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 59 Energy 1.6315E-04 Target: 1.0000E-06 converged? no Max step 2.1270E-01 Target: 1.8000E-03 converged? no component 98 RMS step 3.7958E-02 Target: 1.2000E-03 converged? no Max grad 8.3174E-03 Target: 4.5000E-04 converged? no component 55 RMS grad 1.1864E-03 Target: 3.0000E-04 converged? no Predicted step length 1.191E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 40.3 Ttot: 2613.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511974820E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 60 Energy 3.4574E-04 Target: 1.0000E-06 converged? no Max step 4.3637E-02 Target: 1.8000E-03 converged? no component 91 RMS step 1.1305E-02 Target: 1.2000E-03 converged? no Max grad 1.3186E-03 Target: 4.5000E-04 converged? no component 76 RMS grad 3.5723E-04 Target: 3.0000E-04 converged? no Predicted step length 1.101E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 31.2 Ttot: 2644.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511975006E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 61 Energy 1.8643E-04 Target: 1.0000E-06 converged? no Max step 3.9675E-02 Target: 1.8000E-03 converged? no component 92 RMS step 1.0451E-02 Target: 1.2000E-03 converged? no Max grad 1.2557E-03 Target: 4.5000E-04 converged? no component 55 RMS grad 3.2904E-04 Target: 3.0000E-04 converged? no Predicted step length 2.407E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 33.0 Ttot: 2677.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511975279E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 62 Energy 2.7296E-04 Target: 1.0000E-06 converged? no Max step 8.9522E-02 Target: 1.8000E-03 converged? no component 92 RMS step 2.2848E-02 Target: 1.2000E-03 converged? no Max grad 1.6606E-03 Target: 4.5000E-04 converged? no component 55 RMS grad 3.5729E-04 Target: 3.0000E-04 converged? no Predicted step length 3.251E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 34.7 Ttot: 2712.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511975358E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 63 Energy 7.8782E-05 Target: 1.0000E-06 converged? no Max step 1.1498E-01 Target: 1.8000E-03 converged? no component 102 RMS step 3.0858E-02 Target: 1.2000E-03 converged? no Max grad 7.4645E-03 Target: 4.5000E-04 converged? no component 85 RMS grad 1.2419E-03 Target: 3.0000E-04 converged? no Predicted step length 7.137E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 31.9 Ttot: 2744.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511975545E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 64 Energy 1.8701E-04 Target: 1.0000E-06 converged? no Max step 2.3250E-02 Target: 1.8000E-03 converged? no component 101 RMS step 6.7745E-03 Target: 1.2000E-03 converged? no Max grad 1.7157E-03 Target: 4.5000E-04 converged? no component 76 RMS grad 3.7024E-04 Target: 3.0000E-04 converged? no Predicted step length 7.869E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 33.2 Ttot: 2777.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511975644E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 65 Energy 9.9326E-05 Target: 1.0000E-06 converged? no Max step 2.8297E-02 Target: 1.8000E-03 converged? no component 101 RMS step 7.4694E-03 Target: 1.2000E-03 converged? no Max grad 7.8201E-04 Target: 4.5000E-04 converged? no component 85 RMS grad 2.4534E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.422E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 27.8 Ttot: 2805.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511975742E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 66 Energy 9.7704E-05 Target: 1.0000E-06 converged? no Max step 5.4691E-02 Target: 1.8000E-03 converged? no component 91 RMS step 1.3498E-02 Target: 1.2000E-03 converged? no Max grad 1.1369E-03 Target: 4.5000E-04 converged? no component 55 RMS grad 2.6421E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.856E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 33.4 Ttot: 2838.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511975838E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 67 Energy 9.6280E-05 Target: 1.0000E-06 converged? no Max step 6.2263E-02 Target: 1.8000E-03 converged? no component 98 RMS step 1.7621E-02 Target: 1.2000E-03 converged? no Max grad 2.6749E-03 Target: 4.5000E-04 converged? no component 85 RMS grad 3.7438E-04 Target: 3.0000E-04 converged? no Predicted step length 3.453E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 30.2 Ttot: 2869.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511975860E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 68 Energy 2.1284E-05 Target: 1.0000E-06 converged? no Max step 1.1495E-01 Target: 1.8000E-03 converged? no component 75 RMS step 3.2773E-02 Target: 1.2000E-03 converged? no Max grad 5.6566E-03 Target: 4.5000E-04 converged? no component 85 RMS grad 8.8116E-04 Target: 3.0000E-04 converged? no Predicted step length 9.586E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 38.8 Ttot: 2907.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511976024E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 69 Energy 1.6394E-04 Target: 1.0000E-06 converged? no Max step 3.5240E-02 Target: 1.8000E-03 converged? no component 91 RMS step 9.0986E-03 Target: 1.2000E-03 converged? no Max grad 1.0512E-03 Target: 4.5000E-04 converged? no component 85 RMS grad 2.9283E-04 Target: 3.0000E-04 converged? yes Predicted step length 8.830E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 31.1 Ttot: 2938.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511976071E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 70 Energy 4.7676E-05 Target: 1.0000E-06 converged? no Max step 4.6241E-02 Target: 1.8000E-03 converged? no component 91 RMS step 8.3806E-03 Target: 1.2000E-03 converged? no Max grad 1.0654E-03 Target: 4.5000E-04 converged? no component 55 RMS grad 2.6234E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.184E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 30.5 Ttot: 2969.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511976143E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 71 Energy 7.1693E-05 Target: 1.0000E-06 converged? no Max step 5.1511E-02 Target: 1.8000E-03 converged? no component 92 RMS step 1.1237E-02 Target: 1.2000E-03 converged? no Max grad 1.3440E-03 Target: 4.5000E-04 converged? no component 55 RMS grad 3.1557E-04 Target: 3.0000E-04 converged? no Predicted step length 2.379E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 30.5 Ttot: 2999.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511976289E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 72 Energy 1.4606E-04 Target: 1.0000E-06 converged? no Max step 1.0000E-01 Target: 1.8000E-03 converged? no component 92 RMS step 2.2580E-02 Target: 1.2000E-03 converged? no Max grad 1.7475E-03 Target: 4.5000E-04 converged? no component 55 RMS grad 3.3048E-04 Target: 3.0000E-04 converged? no Predicted step length 5.369E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 30.2 Ttot: 3030.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511975909E+03 Rejecting step, energy 3.795E-04 higher Trust radius 2.500E-01 dl-find/turbomole/=============================== Tstep: 42.4 Ttot: 3072.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511976248E+03 Rejecting step, energy 4.108E-05 higher Trust radius 1.250E-01 dl-find/turbomole/=============================== Tstep: 40.6 Ttot: 3113.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511976278E+03 Rejecting step, energy 1.133E-05 higher Trust radius 6.250E-02 dl-find/turbomole/=============================== Tstep: 30.8 Ttot: 3144.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511976327E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 76 Energy 3.7840E-05 Target: 1.0000E-06 converged? no Max step 2.3557E-02 Target: 1.8000E-03 converged? no component 101 RMS step 5.9322E-03 Target: 1.2000E-03 converged? no Max grad 1.8401E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 3.7518E-04 Target: 3.0000E-04 converged? no Predicted step length 3.702E-01 Trust radius 1.250E-01 dl-find/turbomole/=============================== Tstep: 34.8 Ttot: 3178.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511976331E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 77 Energy 4.3850E-06 Target: 1.0000E-06 converged? no Max step 4.6895E-02 Target: 1.8000E-03 converged? no component 92 RMS step 1.1864E-02 Target: 1.2000E-03 converged? no Max grad 1.7825E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 3.3816E-04 Target: 3.0000E-04 converged? no Predicted step length 4.405E-01 Trust radius 2.500E-01 dl-find/turbomole/=============================== Tstep: 28.2 Ttot: 3207.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511976484E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 78 Energy 1.5287E-04 Target: 1.0000E-06 converged? no Max step 1.1350E-01 Target: 1.8000E-03 converged? no component 92 RMS step 2.3729E-02 Target: 1.2000E-03 converged? no Max grad 1.1898E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 2.3249E-04 Target: 3.0000E-04 converged? yes Predicted step length 5.765E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 31.7 Ttot: 3238.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511976658E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 79 Energy 1.7415E-04 Target: 1.0000E-06 converged? no Max step 1.9353E-01 Target: 1.8000E-03 converged? no component 101 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 1.8524E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 3.4448E-04 Target: 3.0000E-04 converged? no Predicted step length 4.518E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 33.0 Ttot: 3271.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511976742E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 80 Energy 8.3664E-05 Target: 1.0000E-06 converged? no Max step 2.1761E-01 Target: 1.8000E-03 converged? no component 92 RMS step 4.2883E-02 Target: 1.2000E-03 converged? no Max grad 1.6689E-03 Target: 4.5000E-04 converged? no component 76 RMS grad 4.2792E-04 Target: 3.0000E-04 converged? no Predicted step length 9.025E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 35.8 Ttot: 3307.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511976844E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 81 Energy 1.0229E-04 Target: 1.0000E-06 converged? no Max step 3.6735E-02 Target: 1.8000E-03 converged? no component 98 RMS step 8.5659E-03 Target: 1.2000E-03 converged? no Max grad 1.0236E-03 Target: 4.5000E-04 converged? no component 76 RMS grad 2.8159E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.481E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 27.5 Ttot: 3335.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511977079E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 82 Energy 2.3459E-04 Target: 1.0000E-06 converged? no Max step 1.1157E-01 Target: 1.8000E-03 converged? no component 92 RMS step 2.3544E-02 Target: 1.2000E-03 converged? no Max grad 2.2044E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 3.5115E-04 Target: 3.0000E-04 converged? no Predicted step length 4.135E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 40.5 Ttot: 3375.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511977173E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 83 Energy 9.4198E-05 Target: 1.0000E-06 converged? no Max step 1.9980E-01 Target: 1.8000E-03 converged? no component 92 RMS step 3.9245E-02 Target: 1.2000E-03 converged? no Max grad 7.4058E-03 Target: 4.5000E-04 converged? no component 94 RMS grad 1.0397E-03 Target: 3.0000E-04 converged? no Predicted step length 8.657E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 36.9 Ttot: 3412.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511977299E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 84 Energy 1.2575E-04 Target: 1.0000E-06 converged? no Max step 4.5013E-02 Target: 1.8000E-03 converged? no component 92 RMS step 8.2167E-03 Target: 1.2000E-03 converged? no Max grad 1.7938E-03 Target: 4.5000E-04 converged? no component 94 RMS grad 4.0794E-04 Target: 3.0000E-04 converged? no Predicted step length 2.286E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 28.8 Ttot: 3441.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511977417E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 85 Energy 1.1820E-04 Target: 1.0000E-06 converged? no Max step 1.1630E-01 Target: 1.8000E-03 converged? no component 92 RMS step 2.1698E-02 Target: 1.2000E-03 converged? no Max grad 8.8609E-04 Target: 4.5000E-04 converged? no component 55 RMS grad 2.9337E-04 Target: 3.0000E-04 converged? yes Predicted step length 3.890E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 30.5 Ttot: 3471.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511977554E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 86 Energy 1.3713E-04 Target: 1.0000E-06 converged? no Max step 2.0001E-01 Target: 1.8000E-03 converged? no component 92 RMS step 3.6924E-02 Target: 1.2000E-03 converged? no Max grad 1.7090E-03 Target: 4.5000E-04 converged? no component 53 RMS grad 3.7231E-04 Target: 3.0000E-04 converged? no Predicted step length 5.237E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 35.4 Ttot: 3507.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511977719E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 87 Energy 1.6465E-04 Target: 1.0000E-06 converged? no Max step 2.5975E-01 Target: 1.8000E-03 converged? no component 92 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 2.5407E-03 Target: 4.5000E-04 converged? no component 53 RMS grad 3.9209E-04 Target: 3.0000E-04 converged? no Predicted step length 8.507E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 33.3 Ttot: 3540.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511977977E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 88 Energy 2.5814E-04 Target: 1.0000E-06 converged? no Max step 2.4620E-01 Target: 1.8000E-03 converged? no component 92 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 6.2541E-03 Target: 4.5000E-04 converged? no component 50 RMS grad 9.1862E-04 Target: 3.0000E-04 converged? no Predicted step length 3.420E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 32.8 Ttot: 3573.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978192E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 89 Energy 2.1499E-04 Target: 1.0000E-06 converged? no Max step 1.8236E-01 Target: 1.8000E-03 converged? no component 92 RMS step 3.2465E-02 Target: 1.2000E-03 converged? no Max grad 1.3554E-03 Target: 4.5000E-04 converged? no component 94 RMS grad 3.1229E-04 Target: 3.0000E-04 converged? no Predicted step length 8.230E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 34.8 Ttot: 3608.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978216E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 90 Energy 2.4407E-05 Target: 1.0000E-06 converged? no Max step 2.0819E-02 Target: 1.8000E-03 converged? no component 98 RMS step 7.8117E-03 Target: 1.2000E-03 converged? no Max grad 6.0098E-04 Target: 4.5000E-04 converged? no component 58 RMS grad 1.9658E-04 Target: 3.0000E-04 converged? yes Predicted step length 8.349E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 28.8 Ttot: 3636.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978283E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 91 Energy 6.6762E-05 Target: 1.0000E-06 converged? no Max step 2.7474E-02 Target: 1.8000E-03 converged? no component 91 RMS step 7.9247E-03 Target: 1.2000E-03 converged? no Max grad 9.7718E-04 Target: 4.5000E-04 converged? no component 50 RMS grad 2.2968E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.594E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 36.9 Ttot: 3673.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978330E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 92 Energy 4.6886E-05 Target: 1.0000E-06 converged? no Max step 6.0110E-02 Target: 1.8000E-03 converged? no component 92 RMS step 1.5134E-02 Target: 1.2000E-03 converged? no Max grad 2.6109E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 5.0287E-04 Target: 3.0000E-04 converged? no Predicted step length 9.734E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 26.3 Ttot: 3700.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978401E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 93 Energy 7.1158E-05 Target: 1.0000E-06 converged? no Max step 4.5914E-02 Target: 1.8000E-03 converged? no component 92 RMS step 9.2388E-03 Target: 1.2000E-03 converged? no Max grad 1.0903E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 2.2715E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.037E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 29.4 Ttot: 3729.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978487E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 94 Energy 8.5865E-05 Target: 1.0000E-06 converged? no Max step 1.0104E-01 Target: 1.8000E-03 converged? no component 92 RMS step 1.9330E-02 Target: 1.2000E-03 converged? no Max grad 9.3869E-04 Target: 4.5000E-04 converged? no component 58 RMS grad 2.1630E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.786E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 29.5 Ttot: 3758.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978589E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 95 Energy 1.0248E-04 Target: 1.0000E-06 converged? no Max step 8.9067E-02 Target: 1.8000E-03 converged? no component 92 RMS step 1.6954E-02 Target: 1.2000E-03 converged? no Max grad 1.0093E-03 Target: 4.5000E-04 converged? no component 94 RMS grad 2.4695E-04 Target: 3.0000E-04 converged? yes Predicted step length 3.227E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 31.6 Ttot: 3790.4 == eandg Spin: 0.00000000 Energy calculation finished, energy: -2.511978769E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 96 Energy 1.7975E-04 Target: 1.0000E-06 converged? no Max step 1.5222E-01 Target: 1.8000E-03 converged? no component 92 RMS step 3.0633E-02 Target: 1.2000E-03 converged? no Max grad 1.2107E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 2.4438E-04 Target: 3.0000E-04 converged? yes Predicted step length 5.127E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 32.4 Ttot: 3822.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978767E+03 Rejecting step, energy 2.000E-06 higher Trust radius 2.500E-01 dl-find/turbomole/=============================== Tstep: 37.5 Ttot: 3860.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978742E+03 Rejecting step, energy 2.749E-05 higher Trust radius 1.250E-01 dl-find/turbomole/=============================== Tstep: 31.0 Ttot: 3891.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978796E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 99 Energy 2.7171E-05 Target: 1.0000E-06 converged? no Max step 4.7812E-02 Target: 1.8000E-03 converged? no component 92 RMS step 1.1864E-02 Target: 1.2000E-03 converged? no Max grad 1.2057E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 2.3623E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.042E+00 Trust radius 2.500E-01 dl-find/turbomole/=============================== Tstep: 30.1 Ttot: 3921.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978795E+03 Rejecting step, energy 1.535E-06 higher Trust radius 1.250E-01 dl-find/turbomole/=============================== Tstep: 28.4 Ttot: 3949.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978745E+03 Rejecting step, energy 5.094E-05 higher Trust radius 6.250E-02 dl-find/turbomole/=============================== Tstep: 27.8 Ttot: 3977.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978821E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 102 Energy 2.5101E-05 Target: 1.0000E-06 converged? no Max step 2.7305E-02 Target: 1.8000E-03 converged? no component 92 RMS step 5.9322E-03 Target: 1.2000E-03 converged? no Max grad 1.1664E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 2.2409E-04 Target: 3.0000E-04 converged? yes Predicted step length 9.912E-01 Trust radius 1.250E-01 dl-find/turbomole/=============================== Tstep: 24.6 Ttot: 4002.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978785E+03 Rejecting step, energy 3.594E-05 higher Trust radius 6.250E-02 dl-find/turbomole/=============================== Tstep: 33.8 Ttot: 4036.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978756E+03 Rejecting step, energy 6.513E-05 higher Trust radius 3.125E-02 dl-find/turbomole/=============================== Tstep: 27.3 Ttot: 4063.3 == eandg Spin: 0.00000000 Energy calculation finished, energy: -2.511978745E+03 Rejecting step, energy 7.654E-05 higher Trust radius 1.562E-02 dl-find/turbomole/=============================== Tstep: 26.2 Ttot: 4089.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978833E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 106 Energy 1.1544E-05 Target: 1.0000E-06 converged? no Max step 6.0929E-03 Target: 1.8000E-03 converged? no component 92 RMS step 1.4831E-03 Target: 1.2000E-03 converged? no Max grad 1.1428E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 2.1973E-04 Target: 3.0000E-04 converged? yes Predicted step length 5.319E-01 Trust radius 3.125E-02 dl-find/turbomole/=============================== Tstep: 22.5 Ttot: 4112.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978760E+03 Rejecting step, energy 7.326E-05 higher Trust radius 1.562E-02 dl-find/turbomole/=============================== Tstep: 28.3 Ttot: 4140.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978844E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 108 Energy 1.1208E-05 Target: 1.0000E-06 converged? no Max step 5.6379E-03 Target: 1.8000E-03 converged? no component 106 RMS step 1.4831E-03 Target: 1.2000E-03 converged? no Max grad 1.1091E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 2.1334E-04 Target: 3.0000E-04 converged? yes Predicted step length 6.354E-01 Trust radius 3.125E-02 dl-find/turbomole/=============================== Tstep: 21.9 Ttot: 4162.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978771E+03 Rejecting step, energy 7.332E-05 higher Trust radius 1.562E-02 dl-find/turbomole/=============================== Tstep: 24.2 Ttot: 4186.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978760E+03 Rejecting step, energy 8.410E-05 higher Trust radius 7.812E-03 dl-find/turbomole/=============================== Tstep: 22.2 Ttot: 4208.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978850E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 111 Energy 5.6110E-06 Target: 1.0000E-06 converged? no Max step 2.9697E-03 Target: 1.8000E-03 converged? no component 106 RMS step 7.4153E-04 Target: 1.2000E-03 converged? yes Max grad 1.0901E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 2.0959E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.031E+00 Trust radius 1.562E-02 dl-find/turbomole/=============================== Tstep: 21.7 Ttot: 4230.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978762E+03 Rejecting step, energy 8.740E-05 higher Trust radius 7.812E-03 dl-find/turbomole/=============================== Tstep: 23.5 Ttot: 4253.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978759E+03 Rejecting step, energy 9.126E-05 higher Trust radius 3.906E-03 dl-find/turbomole/=============================== Tstep: 16.9 Ttot: 4270.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978757E+03 Rejecting step, energy 9.320E-05 higher Trust radius 1.953E-03 dl-find/turbomole/=============================== Tstep: 17.7 Ttot: 4288.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978756E+03 Rejecting step, energy 9.417E-05 higher Trust radius 9.766E-04 dl-find/turbomole/=============================== Tstep: 17.3 Ttot: 4305.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978755E+03 Rejecting step, energy 9.466E-05 higher Trust radius 4.883E-04 dl-find/turbomole/=============================== Tstep: 17.5 Ttot: 4323.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978850E+03 Testing convergence in cycle 117 Energy 2.5300E-07 Target: 1.0000E-06 converged? yes Max step 1.8464E-04 Target: 1.8000E-03 converged? yes component 92 RMS step 4.6346E-05 Target: 1.2000E-03 converged? yes Max grad 1.0893E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 2.0932E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.339E-01 Trust radius 4.883E-04 dl-find/turbomole/=============================== Tstep: 22.3 Ttot: 4345.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978755E+03 Rejecting step, energy 9.481E-05 higher Trust radius 2.441E-04 dl-find/turbomole/=============================== Tstep: 21.6 Ttot: 4367.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978755E+03 Rejecting step, energy 9.498E-05 higher Trust radius 1.221E-04 dl-find/turbomole/=============================== Tstep: 16.6 Ttot: 4383.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978850E+03 Testing convergence in cycle 120 Energy 8.9000E-08 Target: 1.0000E-06 converged? yes Max step 4.1469E-05 Target: 1.8000E-03 converged? yes component 92 RMS step 1.1586E-05 Target: 1.2000E-03 converged? yes Max grad 1.0887E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 2.0921E-04 Target: 3.0000E-04 converged? yes Predicted step length 5.501E-01 Trust radius 1.221E-04 dl-find/turbomole/=============================== Tstep: 21.3 Ttot: 4405.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978850E+03 Testing convergence in cycle 121 Energy 6.6000E-08 Target: 1.0000E-06 converged? yes Max step 5.0641E-05 Target: 1.8000E-03 converged? yes component 92 RMS step 1.1586E-05 Target: 1.2000E-03 converged? yes Max grad 1.0884E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 2.0913E-04 Target: 3.0000E-04 converged? yes Predicted step length 7.330E-01 Trust radius 1.221E-04 dl-find/turbomole/=============================== Tstep: 16.4 Ttot: 4421.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978755E+03 Rejecting step, energy 9.506E-05 higher Trust radius 6.104E-05 dl-find/turbomole/=============================== Tstep: 22.5 Ttot: 4444.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978850E+03 Testing convergence in cycle 123 Energy 5.1000E-08 Target: 1.0000E-06 converged? yes Max step 2.4249E-05 Target: 1.8000E-03 converged? yes component 106 RMS step 5.7932E-06 Target: 1.2000E-03 converged? yes Max grad 1.0879E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 2.0907E-04 Target: 3.0000E-04 converged? yes Predicted step length 5.275E-01 Trust radius 6.104E-05 dl-find/turbomole/=============================== Tstep: 24.9 Ttot: 4468.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978850E+03 Testing convergence in cycle 124 Energy 4.5000E-08 Target: 1.0000E-06 converged? yes Max step 2.6869E-05 Target: 1.8000E-03 converged? yes component 82 RMS step 5.7932E-06 Target: 1.2000E-03 converged? yes Max grad 1.0878E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 2.0904E-04 Target: 3.0000E-04 converged? yes Predicted step length 9.596E-01 Trust radius 6.104E-05 dl-find/turbomole/=============================== Tstep: 15.6 Ttot: 4484.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978850E+03 Testing convergence in cycle 125 Energy 4.5000E-08 Target: 1.0000E-06 converged? yes Max step 2.5450E-05 Target: 1.8000E-03 converged? yes component 82 RMS step 5.7932E-06 Target: 1.2000E-03 converged? yes Max grad 1.0876E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 2.0900E-04 Target: 3.0000E-04 converged? yes Predicted step length 6.317E-01 Trust radius 6.104E-05 dl-find/turbomole/=============================== Tstep: 16.9 Ttot: 4501.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978755E+03 Rejecting step, energy 9.511E-05 higher Trust radius 3.052E-05 dl-find/turbomole/=============================== Tstep: 22.3 Ttot: 4523.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978755E+03 Rejecting step, energy 9.513E-05 higher Trust radius 1.526E-05 dl-find/turbomole/=============================== Tstep: 16.9 Ttot: 4540.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978850E+03 Testing convergence in cycle 128 Energy 1.2000E-08 Target: 1.0000E-06 converged? yes Max step 6.9150E-06 Target: 1.8000E-03 converged? yes component 106 RMS step 1.4483E-06 Target: 1.2000E-03 converged? yes Max grad 1.0874E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 2.0899E-04 Target: 3.0000E-04 converged? yes Predicted step length 3.638E-01 Trust radius 1.526E-05 dl-find/turbomole/=============================== Tstep: 27.0 Ttot: 4567.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978755E+03 Rejecting step, energy 9.515E-05 higher Trust radius 7.629E-06 dl-find/turbomole/=============================== Tstep: 25.7 Ttot: 4593.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978850E+03 Testing convergence in cycle 130 Energy 5.9999E-09 Target: 1.0000E-06 converged? yes Max step 3.4103E-06 Target: 1.8000E-03 converged? yes component 106 RMS step 7.2415E-07 Target: 1.2000E-03 converged? yes Max grad 1.0874E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 2.0898E-04 Target: 3.0000E-04 converged? yes Predicted step length 7.328E-01 Trust radius 7.629E-06 dl-find/turbomole/=============================== Tstep: 27.1 Ttot: 4620.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978755E+03 Rejecting step, energy 9.515E-05 higher Trust radius 3.815E-06 dl-find/turbomole/=============================== Tstep: 23.3 Ttot: 4643.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978850E+03 Testing convergence in cycle 132 Energy 2.0000E-09 Target: 1.0000E-06 converged? yes Max step 1.8155E-06 Target: 1.8000E-03 converged? yes component 106 RMS step 3.6208E-07 Target: 1.2000E-03 converged? yes Max grad 1.0874E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 2.0898E-04 Target: 3.0000E-04 converged? yes Predicted step length 7.067E-01 Trust radius 3.815E-06 dl-find/turbomole/=============================== Tstep: 27.0 Ttot: 4670.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978755E+03 Rejecting step, energy 9.516E-05 higher Trust radius 1.907E-06 dl-find/turbomole/=============================== Tstep: 27.9 Ttot: 4698.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978755E+03 Rejecting step, energy 9.516E-05 higher Trust radius 9.537E-07 dl-find/turbomole/=============================== Tstep: 19.3 Ttot: 4717.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978755E+03 Rejecting step, energy 9.516E-05 higher Trust radius 4.768E-07 dl-find/turbomole/=============================== Tstep: 19.0 Ttot: 4736.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978755E+03 Rejecting step, energy 9.516E-05 higher Trust radius 2.384E-07 dl-find/turbomole/=============================== Tstep: 18.5 Ttot: 4755.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978755E+03 Rejecting step, energy 9.516E-05 higher Trust radius 1.192E-07 dl-find/turbomole/=============================== Tstep: 19.5 Ttot: 4774.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978850E+03 Testing convergence in cycle 138 Energy 9.9999E-10 Target: 1.0000E-06 converged? yes Max step 5.0513E-08 Target: 1.8000E-03 converged? yes component 108 RMS step 1.1315E-08 Target: 1.2000E-03 converged? yes Max grad 1.0874E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 2.0898E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.012E+01 Trust radius 1.192E-07 dl-find/turbomole/=============================== Tstep: 28.1 Ttot: 4802.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978755E+03 Rejecting step, energy 9.516E-05 higher Trust radius 5.960E-08 Step too small, restarting optimiser. Restarting L-BFGS optimiser Testing convergence in cycle 139 Energy 9.5160E-05 Target: 1.0000E-06 converged? no Max step 2.5275E-08 Target: 1.8000E-03 converged? yes component 108 RMS step 5.6574E-09 Target: 1.2000E-03 converged? yes Max grad 1.0876E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 2.0895E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.000E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 25.5 Ttot: 4828.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978755E+03 Rejecting step, energy 2.370E-07 higher Trust radius 1.000E-02 dl-find/turbomole/=============================== Tstep: 36.0 Ttot: 4864.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978772E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 141 Energy 1.6493E-05 Target: 1.0000E-06 converged? no Max step 4.9407E-03 Target: 1.8000E-03 converged? no component 80 RMS step 9.4916E-04 Target: 1.2000E-03 converged? yes Max grad 9.2986E-04 Target: 4.5000E-04 converged? no component 80 RMS grad 1.8341E-04 Target: 3.0000E-04 converged? yes Predicted step length 4.891E-03 Trust radius 2.000E-02 dl-find/turbomole/=============================== Tstep: 33.4 Ttot: 4897.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978783E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 142 Energy 1.1710E-05 Target: 1.0000E-06 converged? no Max step 1.4464E-03 Target: 1.8000E-03 converged? yes component 29 RMS step 4.6419E-04 Target: 1.2000E-03 converged? yes Max grad 6.3772E-04 Target: 4.5000E-04 converged? no component 80 RMS grad 1.4654E-04 Target: 3.0000E-04 converged? yes Predicted step length 4.842E-02 Trust radius 4.000E-02 dl-find/turbomole/=============================== Tstep: 24.2 Ttot: 4921.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978815E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 143 Energy 3.1802E-05 Target: 1.0000E-06 converged? no Max step 1.2138E-02 Target: 1.8000E-03 converged? no component 106 RMS step 3.7966E-03 Target: 1.2000E-03 converged? no Max grad 4.5243E-04 Target: 4.5000E-04 converged? no component 85 RMS grad 1.0652E-04 Target: 3.0000E-04 converged? yes Predicted step length 4.290E-02 Trust radius 8.000E-02 dl-find/turbomole/=============================== Tstep: 33.0 Ttot: 4955.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978797E+03 Rejecting step, energy 1.820E-05 higher Trust radius 2.145E-02 dl-find/turbomole/=============================== Tstep: 24.7 Ttot: 4979.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978823E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 145 Energy 8.2020E-06 Target: 1.0000E-06 converged? no Max step 7.7081E-03 Target: 1.8000E-03 converged? no component 106 RMS step 2.0361E-03 Target: 1.2000E-03 converged? no Max grad 1.2799E-03 Target: 4.5000E-04 converged? no component 85 RMS grad 1.7689E-04 Target: 3.0000E-04 converged? yes Predicted step length 3.664E-02 Trust radius 4.290E-02 dl-find/turbomole/=============================== Tstep: 29.9 Ttot: 5009.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978810E+03 Rejecting step, energy 1.369E-05 higher Trust radius 1.832E-02 dl-find/turbomole/=============================== Tstep: 30.5 Ttot: 5040.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978830E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 147 Energy 6.8430E-06 Target: 1.0000E-06 converged? no Max step 6.8140E-03 Target: 1.8000E-03 converged? no component 106 RMS step 1.7387E-03 Target: 1.2000E-03 converged? no Max grad 1.0315E-03 Target: 4.5000E-04 converged? no component 85 RMS grad 1.6426E-04 Target: 3.0000E-04 converged? yes Predicted step length 6.892E-02 Trust radius 3.664E-02 dl-find/turbomole/=============================== Tstep: 29.8 Ttot: 5069.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978852E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 148 Energy 2.1538E-05 Target: 1.0000E-06 converged? no Max step 1.5619E-02 Target: 1.8000E-03 converged? no component 106 RMS step 3.4775E-03 Target: 1.2000E-03 converged? no Max grad 6.0542E-04 Target: 4.5000E-04 converged? no component 85 RMS grad 1.4286E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.124E-01 Trust radius 7.327E-02 dl-find/turbomole/=============================== Tstep: 32.1 Ttot: 5102.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978845E+03 Rejecting step, energy 6.483E-06 higher Trust radius 3.664E-02 dl-find/turbomole/=============================== Tstep: 36.5 Ttot: 5138.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978841E+03 Rejecting step, energy 1.119E-05 higher Trust radius 1.832E-02 dl-find/turbomole/=============================== Tstep: 30.3 Ttot: 5168.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978860E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 151 Energy 8.4940E-06 Target: 1.0000E-06 converged? no Max step 8.2427E-03 Target: 1.8000E-03 converged? no component 106 RMS step 1.7387E-03 Target: 1.2000E-03 converged? no Max grad 5.6937E-04 Target: 4.5000E-04 converged? no component 80 RMS grad 1.3498E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.398E-01 Trust radius 3.664E-02 dl-find/turbomole/=============================== Tstep: 29.3 Ttot: 5198.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978849E+03 Rejecting step, energy 1.155E-05 higher Trust radius 1.832E-02 dl-find/turbomole/=============================== Tstep: 30.6 Ttot: 5228.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978843E+03 Rejecting step, energy 1.775E-05 higher Trust radius 9.159E-03 dl-find/turbomole/=============================== Tstep: 25.4 Ttot: 5254.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978839E+03 Rejecting step, energy 2.104E-05 higher Trust radius 4.580E-03 dl-find/turbomole/=============================== Tstep: 23.9 Ttot: 5277.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.308E-05 higher Trust radius 2.290E-03 dl-find/turbomole/=============================== Tstep: 21.6 Ttot: 5299.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978861E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 156 Energy 1.0670E-06 Target: 1.0000E-06 converged? no Max step 1.0449E-03 Target: 1.8000E-03 converged? yes component 106 RMS step 2.1734E-04 Target: 1.2000E-03 converged? yes Max grad 5.6242E-04 Target: 4.5000E-04 converged? no component 80 RMS grad 1.3314E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.762E-01 Trust radius 4.580E-03 dl-find/turbomole/=============================== Tstep: 22.0 Ttot: 5321.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978838E+03 Rejecting step, energy 2.292E-05 higher Trust radius 2.290E-03 dl-find/turbomole/=============================== Tstep: 21.5 Ttot: 5343.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.405E-05 higher Trust radius 1.145E-03 dl-find/turbomole/=============================== Tstep: 19.1 Ttot: 5362.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978862E+03 Testing convergence in cycle 159 Energy 5.7300E-07 Target: 1.0000E-06 converged? yes Max step 5.4143E-04 Target: 1.8000E-03 converged? yes component 106 RMS step 1.0867E-04 Target: 1.2000E-03 converged? yes Max grad 5.5865E-04 Target: 4.5000E-04 converged? no component 80 RMS grad 1.3234E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.479E-01 Trust radius 1.145E-03 dl-find/turbomole/=============================== Tstep: 23.8 Ttot: 5385.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.453E-05 higher Trust radius 5.725E-04 dl-find/turbomole/=============================== Tstep: 19.9 Ttot: 5405.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.486E-05 higher Trust radius 2.862E-04 dl-find/turbomole/=============================== Tstep: 20.0 Ttot: 5425.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.503E-05 higher Trust radius 1.431E-04 dl-find/turbomole/=============================== Tstep: 20.5 Ttot: 5446.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978862E+03 Testing convergence in cycle 163 Energy 8.2000E-08 Target: 1.0000E-06 converged? yes Max step 7.1548E-05 Target: 1.8000E-03 converged? yes component 106 RMS step 1.3584E-05 Target: 1.2000E-03 converged? yes Max grad 5.5874E-04 Target: 4.5000E-04 converged? no component 80 RMS grad 1.3218E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.110E-01 Trust radius 1.431E-04 dl-find/turbomole/=============================== Tstep: 21.7 Ttot: 5468.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978862E+03 Testing convergence in cycle 164 Energy 8.6000E-08 Target: 1.0000E-06 converged? yes Max step 7.3059E-05 Target: 1.8000E-03 converged? yes component 106 RMS step 1.3584E-05 Target: 1.2000E-03 converged? yes Max grad 5.5678E-04 Target: 4.5000E-04 converged? no component 80 RMS grad 1.3194E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.431E-01 Trust radius 1.431E-04 dl-find/turbomole/=============================== Tstep: 19.8 Ttot: 5487.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.510E-05 higher Trust radius 7.156E-05 dl-find/turbomole/=============================== Tstep: 23.1 Ttot: 5511.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.515E-05 higher Trust radius 3.578E-05 dl-find/turbomole/=============================== Tstep: 21.2 Ttot: 5532.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.517E-05 higher Trust radius 1.789E-05 dl-find/turbomole/=============================== Tstep: 20.5 Ttot: 5552.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.518E-05 higher Trust radius 8.945E-06 dl-find/turbomole/=============================== Tstep: 19.0 Ttot: 5571.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978862E+03 Testing convergence in cycle 169 Energy 4.0000E-09 Target: 1.0000E-06 converged? yes Max step 4.6233E-06 Target: 1.8000E-03 converged? yes component 106 RMS step 8.4899E-07 Target: 1.2000E-03 converged? yes Max grad 5.5688E-04 Target: 4.5000E-04 converged? no component 80 RMS grad 1.3195E-04 Target: 3.0000E-04 converged? yes Inverting BFGS direction Predicted step length 3.284E-02 Trust radius 8.945E-06 dl-find/turbomole/=============================== Tstep: 23.2 Ttot: 5594.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978862E+03 Testing convergence in cycle 170 Energy 6.9999E-09 Target: 1.0000E-06 converged? yes Max step 3.6162E-06 Target: 1.8000E-03 converged? yes component 106 RMS step 8.4899E-07 Target: 1.2000E-03 converged? yes Max grad 5.5657E-04 Target: 4.5000E-04 converged? no component 80 RMS grad 1.3194E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.379E-01 Trust radius 8.945E-06 dl-find/turbomole/=============================== Tstep: 19.2 Ttot: 5614.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978862E+03 Testing convergence in cycle 171 Energy 6.0004E-09 Target: 1.0000E-06 converged? yes Max step 4.6580E-06 Target: 1.8000E-03 converged? yes component 106 RMS step 8.4899E-07 Target: 1.2000E-03 converged? yes Max grad 5.5648E-04 Target: 4.5000E-04 converged? no component 80 RMS grad 1.3192E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.486E-01 Trust radius 8.945E-06 dl-find/turbomole/=============================== Tstep: 20.7 Ttot: 5634.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.519E-05 higher Trust radius 4.472E-06 dl-find/turbomole/=============================== Tstep: 21.1 Ttot: 5655.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.519E-05 higher Trust radius 2.236E-06 dl-find/turbomole/=============================== Tstep: 20.0 Ttot: 5675.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978862E+03 Rejecting step, energy 1.000E-09 higher Trust radius 1.118E-06 dl-find/turbomole/=============================== Tstep: 20.6 Ttot: 5696.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978862E+03 Rejecting step, energy 0.000E+00 higher Trust radius 5.590E-07 dl-find/turbomole/=============================== Tstep: 18.6 Ttot: 5715.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978862E+03 Rejecting step, energy 0.000E+00 higher Trust radius 2.795E-07 dl-find/turbomole/=============================== Tstep: 20.1 Ttot: 5735.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978862E+03 Rejecting step, energy 1.000E-09 higher Trust radius 1.398E-07 dl-find/turbomole/=============================== Tstep: 19.1 Ttot: 5754.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978862E+03 Rejecting step, energy 1.000E-09 higher Trust radius 6.988E-08 Step too small, restarting optimiser. Restarting L-BFGS optimiser Testing convergence in cycle 178 Energy 9.9999E-10 Target: 1.0000E-06 converged? yes Max step 3.6627E-08 Target: 1.8000E-03 converged? yes component 106 RMS step 6.6328E-09 Target: 1.2000E-03 converged? yes Max grad 5.5647E-04 Target: 4.5000E-04 converged? no component 80 RMS grad 1.3192E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.000E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 19.1 Ttot: 5773.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978835E+03 Rejecting step, energy 2.747E-05 higher Trust radius 1.000E-02 dl-find/turbomole/=============================== Tstep: 34.4 Ttot: 5807.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978842E+03 Rejecting step, energy 2.044E-05 higher Trust radius 5.000E-03 dl-find/turbomole/=============================== Tstep: 29.1 Ttot: 5836.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978839E+03 Rejecting step, energy 2.270E-05 higher Trust radius 2.500E-03 dl-find/turbomole/=============================== Tstep: 27.8 Ttot: 5864.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978839E+03 Rejecting step, energy 2.323E-05 higher Trust radius 1.250E-03 dl-find/turbomole/=============================== Tstep: 25.4 Ttot: 5889.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978838E+03 Rejecting step, energy 2.403E-05 higher Trust radius 6.250E-04 dl-find/turbomole/=============================== Tstep: 22.7 Ttot: 5912.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978838E+03 Rejecting step, energy 2.457E-05 higher Trust radius 3.125E-04 dl-find/turbomole/=============================== Tstep: 21.5 Ttot: 5934.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.487E-05 higher Trust radius 1.563E-04 dl-find/turbomole/=============================== Tstep: 22.4 Ttot: 5956.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.503E-05 higher Trust radius 7.813E-05 dl-find/turbomole/=============================== Tstep: 21.7 Ttot: 5978.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.511E-05 higher Trust radius 3.906E-05 dl-find/turbomole/=============================== Tstep: 21.0 Ttot: 5999.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.515E-05 higher Trust radius 1.953E-05 dl-find/turbomole/=============================== Tstep: 19.1 Ttot: 6018.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.517E-05 higher Trust radius 9.766E-06 dl-find/turbomole/=============================== Tstep: 19.9 Ttot: 6038.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978862E+03 Testing convergence in cycle 190 Energy 8.9999E-09 Target: 1.0000E-06 converged? yes Max step 3.9099E-06 Target: 1.8000E-03 converged? yes component 80 RMS step 9.2691E-07 Target: 1.2000E-03 converged? yes Max grad 5.5515E-04 Target: 4.5000E-04 converged? no component 80 RMS grad 1.3173E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.114E-02 Trust radius 9.766E-06 dl-find/turbomole/=============================== Tstep: 21.6 Ttot: 6059.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.519E-05 higher Trust radius 4.883E-06 dl-find/turbomole/=============================== Tstep: 21.5 Ttot: 6081.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.519E-05 higher Trust radius 2.441E-06 dl-find/turbomole/=============================== Tstep: 21.1 Ttot: 6102.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.519E-05 higher Trust radius 1.221E-06 dl-find/turbomole/=============================== Tstep: 20.0 Ttot: 6122.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.519E-05 higher Trust radius 6.104E-07 dl-find/turbomole/=============================== Tstep: 20.5 Ttot: 6142.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.519E-05 higher Trust radius 3.052E-07 dl-find/turbomole/=============================== Tstep: 18.5 Ttot: 6161.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.519E-05 higher Trust radius 1.526E-07 dl-find/turbomole/=============================== Tstep: 18.4 Ttot: 6179.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978862E+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 197 Energy 0.0000E+00 Target: 1.0000E-06 converged? yes Max step 2.4063E-08 Target: 1.8000E-03 converged? yes component 80 RMS step 7.2415E-09 Target: 1.2000E-03 converged? yes Max grad 5.5502E-04 Target: 4.5000E-04 converged? no component 80 RMS grad 1.3171E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.000E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 21.1 Ttot: 6200.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978835E+03 Rejecting step, energy 2.739E-05 higher Trust radius 1.000E-02 dl-find/turbomole/=============================== Tstep: 33.7 Ttot: 6234.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978842E+03 Rejecting step, energy 2.043E-05 higher Trust radius 5.000E-03 dl-find/turbomole/=============================== Tstep: 33.7 Ttot: 6268.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978839E+03 Rejecting step, energy 2.270E-05 higher Trust radius 2.500E-03 dl-find/turbomole/=============================== Tstep: 28.1 Ttot: 6296.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978839E+03 Rejecting step, energy 2.323E-05 higher Trust radius 1.250E-03 dl-find/turbomole/=============================== Tstep: 28.6 Ttot: 6325.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978838E+03 Rejecting step, energy 2.403E-05 higher Trust radius 6.250E-04 dl-find/turbomole/=============================== Tstep: 23.7 Ttot: 6348.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978838E+03 Rejecting step, energy 2.457E-05 higher Trust radius 3.125E-04 dl-find/turbomole/=============================== Tstep: 23.5 Ttot: 6372.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.487E-05 higher Trust radius 1.563E-04 dl-find/turbomole/=============================== Tstep: 21.7 Ttot: 6393.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.503E-05 higher Trust radius 7.813E-05 dl-find/turbomole/=============================== Tstep: 21.7 Ttot: 6415.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.511E-05 higher Trust radius 3.906E-05 dl-find/turbomole/=============================== Tstep: 21.1 Ttot: 6436.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.515E-05 higher Trust radius 1.953E-05 dl-find/turbomole/=============================== Tstep: 19.6 Ttot: 6456.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.517E-05 higher Trust radius 9.766E-06 dl-find/turbomole/=============================== Tstep: 17.8 Ttot: 6474.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.518E-05 higher Trust radius 4.883E-06 dl-find/turbomole/=============================== Tstep: 20.8 Ttot: 6494.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.519E-05 higher Trust radius 2.441E-06 dl-find/turbomole/=============================== Tstep: 20.0 Ttot: 6514.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.519E-05 higher Trust radius 1.221E-06 dl-find/turbomole/=============================== Tstep: 19.3 Ttot: 6534.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.519E-05 higher Trust radius 6.104E-07 dl-find/turbomole/=============================== Tstep: 18.5 Ttot: 6552.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.519E-05 higher Trust radius 3.052E-07 dl-find/turbomole/=============================== Tstep: 18.5 Ttot: 6571.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978862E+03 Testing convergence in cycle 214 Energy 9.9999E-10 Target: 1.0000E-06 converged? yes Max step 1.2206E-07 Target: 1.8000E-03 converged? yes component 80 RMS step 2.8966E-08 Target: 1.2000E-03 converged? yes Max grad 5.5499E-04 Target: 4.5000E-04 converged? no component 80 RMS grad 1.3170E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.305E-02 Trust radius 3.052E-07 dl-find/turbomole/=============================== Tstep: 21.8 Ttot: 6592.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.520E-05 higher Trust radius 1.526E-07 dl-find/turbomole/=============================== Tstep: 20.6 Ttot: 6613.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978837E+03 Rejecting step, energy 2.519E-05 higher Trust radius 7.629E-08 Step too small, restarting optimiser. Restarting L-BFGS optimiser Testing convergence in cycle 216 Energy 2.5194E-05 Target: 1.0000E-06 converged? no Max step 2.3356E-08 Target: 1.8000E-03 converged? yes component 80 RMS step 7.2415E-09 Target: 1.2000E-03 converged? yes Max grad 5.5481E-04 Target: 4.5000E-04 converged? no component 80 RMS grad 1.3172E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.000E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 19.4 Ttot: 6632.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978835E+03 Rejecting step, energy 2.153E-06 higher Trust radius 1.000E-02 dl-find/turbomole/=============================== Tstep: 30.4 Ttot: 6663.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978842E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 218 Energy 4.7840E-06 Target: 1.0000E-06 converged? no Max step 3.9980E-03 Target: 1.8000E-03 converged? no component 80 RMS step 9.4916E-04 Target: 1.2000E-03 converged? yes Max grad 1.1731E-03 Target: 4.5000E-04 converged? no component 85 RMS grad 2.1568E-04 Target: 3.0000E-04 converged? yes Predicted step length 3.317E-03 Trust radius 2.000E-02 dl-find/turbomole/=============================== Tstep: 33.0 Ttot: 6696.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978850E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 219 Energy 8.0700E-06 Target: 1.0000E-06 converged? no Max step 1.7219E-03 Target: 1.8000E-03 converged? yes component 85 RMS step 3.1484E-04 Target: 1.2000E-03 converged? yes Max grad 3.9036E-04 Target: 4.5000E-04 converged? yes component 80 RMS grad 1.0206E-04 Target: 3.0000E-04 converged? yes Predicted step length 6.510E-03 Trust radius 4.000E-02 dl-find/turbomole/=============================== Tstep: 26.9 Ttot: 6723.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978855E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 220 Energy 5.0620E-06 Target: 1.0000E-06 converged? no Max step 2.1408E-03 Target: 1.8000E-03 converged? no component 106 RMS step 6.1789E-04 Target: 1.2000E-03 converged? yes Max grad 2.8989E-04 Target: 4.5000E-04 converged? yes component 106 RMS grad 7.0081E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.742E-02 Trust radius 8.000E-02 dl-find/turbomole/=============================== Tstep: 25.6 Ttot: 6748.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978862E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 221 Energy 7.3290E-06 Target: 1.0000E-06 converged? no Max step 6.2706E-03 Target: 1.8000E-03 converged? no component 106 RMS step 1.6538E-03 Target: 1.2000E-03 converged? no Max grad 6.5545E-04 Target: 4.5000E-04 converged? no component 85 RMS grad 1.1282E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.186E-02 Trust radius 1.600E-01 dl-find/turbomole/=============================== Tstep: 27.5 Ttot: 6776.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978884E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 222 Energy 2.1378E-05 Target: 1.0000E-06 converged? no Max step 9.0962E-03 Target: 1.8000E-03 converged? no component 106 RMS step 2.0750E-03 Target: 1.2000E-03 converged? no Max grad 5.9885E-04 Target: 4.5000E-04 converged? no component 85 RMS grad 1.1740E-04 Target: 3.0000E-04 converged? yes Predicted step length 6.594E-02 Trust radius 3.200E-01 dl-find/turbomole/=============================== Tstep: 31.8 Ttot: 6808.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978888E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 223 Energy 4.3770E-06 Target: 1.0000E-06 converged? no Max step 3.1110E-02 Target: 1.8000E-03 converged? no component 106 RMS step 6.2591E-03 Target: 1.2000E-03 converged? no Max grad 1.3612E-03 Target: 4.5000E-04 converged? no component 85 RMS grad 1.8593E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.513E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 33.7 Ttot: 6841.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978804E+03 Rejecting step, energy 8.378E-05 higher Trust radius 7.567E-02 dl-find/turbomole/=============================== Tstep: 34.1 Ttot: 6875.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978887E+03 Rejecting step, energy 8.410E-07 higher Trust radius 3.783E-02 dl-find/turbomole/=============================== Tstep: 31.1 Ttot: 6907.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978889E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 226 Energy 6.3900E-07 Target: 1.0000E-06 converged? yes Max step 1.8208E-02 Target: 1.8000E-03 converged? no component 106 RMS step 3.5910E-03 Target: 1.2000E-03 converged? no Max grad 1.2483E-03 Target: 4.5000E-04 converged? no component 80 RMS grad 1.9826E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.062E-01 Trust radius 7.567E-02 dl-find/turbomole/=============================== Tstep: 33.6 Ttot: 6940.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978898E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 227 Energy 9.0460E-06 Target: 1.0000E-06 converged? no Max step 3.6672E-02 Target: 1.8000E-03 converged? no component 106 RMS step 7.1821E-03 Target: 1.2000E-03 converged? no Max grad 9.2402E-04 Target: 4.5000E-04 converged? no component 80 RMS grad 1.6487E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.506E-01 Trust radius 1.513E-01 dl-find/turbomole/=============================== Tstep: 32.5 Ttot: 6973.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978898E+03 Rejecting step, energy 9.900E-08 higher Trust radius 7.529E-02 dl-find/turbomole/=============================== Tstep: 34.4 Ttot: 7007.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978908E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 229 Energy 9.9870E-06 Target: 1.0000E-06 converged? no Max step 3.6856E-02 Target: 1.8000E-03 converged? no component 106 RMS step 7.1459E-03 Target: 1.2000E-03 converged? no Max grad 6.5803E-04 Target: 4.5000E-04 converged? no component 55 RMS grad 1.4266E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.605E-01 Trust radius 1.506E-01 dl-find/turbomole/=============================== Tstep: 32.4 Ttot: 7040.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978882E+03 Rejecting step, energy 2.534E-05 higher Trust radius 7.529E-02 dl-find/turbomole/=============================== Tstep: 36.1 Ttot: 7076.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978906E+03 Rejecting step, energy 1.934E-06 higher Trust radius 3.764E-02 dl-find/turbomole/=============================== Tstep: 32.0 Ttot: 7108.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978916E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 232 Energy 7.9830E-06 Target: 1.0000E-06 converged? no Max step 1.8335E-02 Target: 1.8000E-03 converged? no component 106 RMS step 3.5730E-03 Target: 1.2000E-03 converged? no Max grad 2.8911E-04 Target: 4.5000E-04 converged? yes component 55 RMS grad 1.0808E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.961E-01 Trust radius 7.529E-02 dl-find/turbomole/=============================== Tstep: 31.7 Ttot: 7139.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978916E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 233 Energy 5.0000E-08 Target: 1.0000E-06 converged? yes Max step 3.6033E-02 Target: 1.8000E-03 converged? no component 106 RMS step 7.1459E-03 Target: 1.2000E-03 converged? no Max grad 4.6597E-04 Target: 4.5000E-04 converged? no component 55 RMS grad 1.1125E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.708E-01 Trust radius 1.506E-01 dl-find/turbomole/=============================== Tstep: 34.1 Ttot: 7173.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978879E+03 Rejecting step, energy 3.621E-05 higher Trust radius 7.529E-02 dl-find/turbomole/=============================== Tstep: 34.4 Ttot: 7208.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978870E+03 Rejecting step, energy 4.552E-05 higher Trust radius 3.764E-02 dl-find/turbomole/=============================== Tstep: 35.9 Ttot: 7244.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978899E+03 Rejecting step, energy 1.615E-05 higher Trust radius 1.882E-02 dl-find/turbomole/=============================== Tstep: 30.3 Ttot: 7274.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978895E+03 Rejecting step, energy 2.020E-05 higher Trust radius 9.411E-03 dl-find/turbomole/=============================== Tstep: 28.4 Ttot: 7302.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978909E+03 Rejecting step, energy 6.331E-06 higher Trust radius 4.705E-03 dl-find/turbomole/=============================== Tstep: 26.7 Ttot: 7329.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978917E+03 Testing convergence in cycle 239 Energy 1.3280E-06 Target: 1.0000E-06 converged? no Max step 2.1936E-03 Target: 1.8000E-03 converged? no component 106 RMS step 4.4662E-04 Target: 1.2000E-03 converged? yes Max grad 4.1679E-04 Target: 4.5000E-04 converged? yes component 55 RMS grad 1.0627E-04 Target: 3.0000E-04 converged? yes Predicted step length 4.290E-01 Trust radius 4.705E-03 dl-find/turbomole/=============================== Tstep: 21.6 Ttot: 7351.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978908E+03 Rejecting step, energy 8.587E-06 higher Trust radius 2.353E-03 dl-find/turbomole/=============================== Tstep: 22.6 Ttot: 7373.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978909E+03 Rejecting step, energy 7.739E-06 higher Trust radius 1.176E-03 dl-find/turbomole/=============================== Tstep: 23.9 Ttot: 7397.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978916E+03 Rejecting step, energy 1.215E-06 higher Trust radius 5.882E-04 dl-find/turbomole/=============================== Tstep: 21.6 Ttot: 7419.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978915E+03 Rejecting step, energy 1.500E-06 higher Trust radius 2.941E-04 dl-find/turbomole/=============================== Tstep: 19.4 Ttot: 7438.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978915E+03 Rejecting step, energy 1.644E-06 higher Trust radius 1.470E-04 dl-find/turbomole/=============================== Tstep: 19.9 Ttot: 7458.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978917E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 245 Energy 8.3000E-08 Target: 1.0000E-06 converged? yes Max step 6.1565E-05 Target: 1.8000E-03 converged? yes component 108 RMS step 1.3957E-05 Target: 1.2000E-03 converged? yes Max grad 4.1025E-04 Target: 4.5000E-04 converged? yes component 55 RMS grad 1.0527E-04 Target: 3.0000E-04 converged? yes Convergence reached Optimisation converged ---------------------- Final converged energy: -2511.978917038000 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 ................................ 37 Number of input geometries ..................... 1 Variables to be optimised ...................... 111 No restart information is written This run has not been restarted. Number of energy evaluations on this processor . 245 Number of steps ................................ 245 Number of accepted steps / line searches ....... 139 Timing report ============= Module CPU time Wall clock time Total ................................. 33.914 (100.00%)********** (******%) seconds Energy and Gradient ................... 33.824 ( 99.74%)********** (******%) seconds Step direction ........................ 0.013 ( 0.04%) 0.022 (100.00%) seconds Coordinate transformation ............. 0.002 ( 0.01%) 0.001 ( 6.05%) seconds Checkpoint file I/O ................... 0.000 ( 0.00%) 0.000 ( 0.00%) seconds XYZ-file I/O .......................... 0.000 ( 0.00%) 0.000 ( 0.47%) seconds exit 0 write_xyz/======================================= Tstep: 21.0 Ttot: 7479.5 == dl-find/========================================= Tstep: 0.0 Ttot: 7479.5 == dl-find/copy_object/============================= Tstep: 0.0 Ttot: 7479.5 == dl-find/get_number_of_atoms/===================== Tstep: 0.0 Ttot: 7479.5 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 7479.5 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 7479.5 == 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 Atom 36 free Atom 37 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 ................................ 37 Number of input geometries ..................... 1 Variables to be optimised ...................... 111 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: 7479.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.511978917E+03 dl-find/turbomole/=============================== Tstep: 74.2 Ttot: 7553.7 == hessian Analytic hessian calculated Hessian eigenvalues: -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 0.00011 0.00016 0.00018 0.00032 0.00040 0.00045 0.00080 0.00100 0.00120 0.00126 0.00136 0.00154 0.00191 0.00195 0.00232 0.00265 0.00289 0.00315 0.00350 0.00408 0.00425 0.00436 0.00457 0.00481 0.00523 0.00564 0.00590 0.00610 0.00631 0.00723 0.00739 0.00870 0.00889 0.00983 0.01092 0.01116 0.01131 0.01184 0.01225 0.01454 0.01481 0.01542 0.01665 0.01742 0.01840 0.01913 0.01947 0.01959 0.02183 0.02293 0.02366 0.02402 0.02659 0.02706 0.02776 0.02880 0.03010 0.03113 0.03172 0.03445 0.03758 0.04040 0.04052 0.04179 0.04361 0.04641 0.04998 0.05161 0.05221 0.05398 0.05583 0.05955 0.06117 0.06321 0.06784 0.06862 0.06994 0.07032 0.07275 0.07379 0.07707 0.07840 0.08225 0.08333 0.08539 0.08889 0.09119 0.09312 0.09615 0.09730 0.10048 0.10153 0.10477 0.11004 0.11144 0.11295 0.40550 0.40614 0.40638 0.40889 0.41066 0.41108 0.50146 Testing convergence in cycle 1 Max grad 4.0969E-04 Target: 4.5000E-04 converged? yes component 55 RMS grad 1.0515E-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 0.0000136716 19.007 27.347 0.0000433012 0.0007403671 -0.0016572063 2 0.0000559932 38.466 55.343 0.0000876310 0.0007403671 -0.0016572063 3 0.0001141953 54.932 79.035 0.0001251451 0.0007403671 -0.0016572063 4 0.0001593853 64.898 93.373 0.0001478475 0.0007403671 -0.0016572063 5 0.0001767833 68.348 98.337 0.0001557079 0.0007403671 -0.0016572063 6 0.0003203408 92.005 132.374 0.0002096023 0.0007403671 -0.0016572063 7 0.0003986963 102.642 147.679 0.0002338358 0.0007353154 -0.0016329132 8 0.0004544676 109.586 157.670 0.0002496557 0.0007221562 -0.0015720448 9 0.0008023488 145.608 209.498 0.0003317199 0.0006566215 -0.0013102469 10 0.0009997909 162.539 233.858 0.0003702922 0.0006273798 -0.0012103638 11 0.0012033379 178.319 256.562 0.0004062410 0.0006010120 -0.0011270759 12 0.0012649552 182.828 263.048 0.0004165120 0.0005936337 -0.0011047830 13 0.0013632536 189.798 273.078 0.0004323926 0.0005823607 -0.0010715070 14 0.0015430889 201.929 290.531 0.0004600292 0.0005631306 -0.0010167883 15 0.0019083432 224.560 323.092 0.0005115855 0.0005285578 -0.0009242158 16 0.0019536158 227.208 326.902 0.0005176182 0.0005246217 -0.0009141064 17 0.0023247969 247.854 356.607 0.0005646541 0.0004947071 -0.0008398545 18 0.0026490125 264.573 380.662 0.0006027427 0.0004714738 -0.0007850830 19 0.0028921221 276.447 397.746 0.0006297936 0.0004555018 -0.0007487620 20 0.0031520055 288.601 415.232 0.0006574813 0.0004396010 -0.0007136049 21 0.0035043290 304.303 437.825 0.0006932540 0.0004197161 -0.0006709552 22 0.0040808205 328.381 472.467 0.0007481070 0.0003906349 -0.0006110168 23 0.0042453148 334.934 481.895 0.0007630358 0.0003830094 -0.0005957481 24 0.0043627850 339.536 488.517 0.0007735206 0.0003777266 -0.0005852743 25 0.0045743393 347.671 500.221 0.0007920528 0.0003685345 -0.0005672479 26 0.0048066423 356.390 512.765 0.0008119155 0.0003588864 -0.0005485913 27 0.0052252876 371.586 534.629 0.0008465353 0.0003425666 -0.0005176265 28 0.0056367481 385.939 555.280 0.0008792336 0.0003277202 -0.0004900785 29 0.0058959899 394.714 567.906 0.0008992249 0.0003189092 -0.0004739986 30 0.0061005405 401.503 577.673 0.0009146904 0.0003122291 -0.0004619372 31 0.0063075997 408.260 587.394 0.0009300837 0.0003056967 -0.0004502486 32 0.0072271107 437.005 628.753 0.0009955712 0.0002791727 -0.0004038280 33 0.0073937206 442.014 635.959 0.0010069815 0.0002747560 -0.0003962551 34 0.0087030940 479.558 689.977 0.0010925134 0.0002435000 -0.0003438785 35 0.0088943218 484.798 697.516 0.0011044508 0.0002393896 -0.0003371443 36 0.0098345686 509.779 733.458 0.0011613620 0.0002206037 -0.0003068037 37 0.0109219231 537.222 772.943 0.0012238819 0.0002014503 -0.0002765875 38 0.0111579589 542.996 781.250 0.0012370360 0.0001976102 -0.0002706143 39 0.0113116149 546.722 786.611 0.0012455245 0.0001951662 -0.0002668274 40 0.0118407648 559.364 804.799 0.0012743239 0.0001870704 -0.0002543629 41 0.0122494540 568.935 818.571 0.0012961293 0.0001811381 -0.0002453071 42 0.0145360205 619.765 891.704 0.0014119285 0.0001523306 -0.0002022454 43 0.0148122254 625.625 900.135 0.0014252797 0.0001492861 -0.0001977815 44 0.0154176472 638.283 918.347 0.0014541158 0.0001428950 -0.0001884644 45 0.0166478996 663.260 954.284 0.0015110181 0.0001309971 -0.0001713113 46 0.0174243398 678.551 976.283 0.0015458527 0.0001241604 -0.0001615672 47 0.0183983397 697.258 1003.199 0.0015884709 0.0001162347 -0.0001503732 48 0.0191328655 711.040 1023.029 0.0016198693 0.0001106917 -0.0001426095 49 0.0194701343 717.280 1032.006 0.0016340842 0.0001082620 -0.0001392233 50 0.0195937658 719.554 1035.277 0.0016392640 0.0001073888 -0.0001380088 51 0.0218256111 759.430 1092.650 0.0017301078 0.0000930806 -0.0001182993 52 0.0229300949 778.408 1119.955 0.0017733435 0.0000869030 -0.0001099009 53 0.0236567562 790.646 1137.563 0.0018012233 0.0000831216 -0.0001047935 54 0.0240206469 796.703 1146.278 0.0018150237 0.0000813064 -0.0001023508 55 0.0265942944 838.298 1206.124 0.0019097837 0.0000697968 -0.0000870006 56 0.0270610257 845.622 1216.662 0.0019264692 0.0000679336 -0.0000845384 57 0.0277596866 856.469 1232.268 0.0019511795 0.0000652589 -0.0000810151 58 0.0288017578 872.396 1255.184 0.0019874648 0.0000615083 -0.0000760968 59 0.0300955738 891.776 1283.066 0.0020316143 0.0000572157 -0.0000705003 60 0.0311340171 907.030 1305.014 0.0020663674 0.0000540353 -0.0000663765 61 0.0317194129 915.518 1317.226 0.0020857033 0.0000523381 -0.0000641840 62 0.0344476941 954.079 1372.707 0.0021735520 0.0000452376 -0.0000550730 63 0.0375821921 996.541 1433.801 0.0022702883 0.0000384712 -0.0000464868 64 0.0403973602 1033.191 1486.532 0.0023537831 0.0000334112 -0.0000401302 65 0.0405198036 1034.756 1488.783 0.0023573476 0.0000332099 -0.0000398785 66 0.0417872819 1050.815 1511.889 0.0023939331 0.0000312091 -0.0000373817 67 0.0436101371 1073.490 1544.513 0.0024455902 0.0000285781 -0.0000341128 68 0.0464089504 1107.402 1593.304 0.0025228465 0.0000250338 -0.0000297357 69 0.0499786930 1149.203 1653.447 0.0026180769 0.0000212403 -0.0000250864 70 0.0516058261 1167.760 1680.146 0.0026603533 0.0000197386 -0.0000232565 71 0.0522102155 1174.578 1689.956 0.0026758865 0.0000192128 -0.0000226174 72 0.0539807259 1194.328 1718.372 0.0027208795 0.0000177647 -0.0000208610 73 0.0558303476 1214.617 1747.563 0.0027671017 0.0000163864 -0.0000191952 74 0.0595480371 1254.406 1804.810 0.0028577463 0.0000139761 -0.0000162964 75 0.0611650618 1271.323 1829.150 0.0028962875 0.0000130582 -0.0000151975 76 0.0632068518 1292.368 1859.430 0.0029442320 0.0000119974 -0.0000139310 77 0.0678437792 1338.934 1926.428 0.0030503170 0.0000099378 -0.0000114842 78 0.0686202360 1346.574 1937.420 0.0030677224 0.0000096344 -0.0000111251 79 0.0699427830 1359.489 1956.001 0.0030971441 0.0000091418 -0.0000105428 80 0.0703166449 1363.118 1961.222 0.0031054105 0.0000090078 -0.0000103847 81 0.0727455596 1386.461 1994.807 0.0031585896 0.0000081904 -0.0000094214 82 0.0737920535 1396.398 2009.104 0.0031812277 0.0000078647 -0.0000090384 83 0.0770657467 1427.036 2053.187 0.0032510275 0.0000069378 -0.0000079510 84 0.0784022039 1439.357 2070.913 0.0032790957 0.0000065958 -0.0000075508 85 0.0822468410 1474.225 2121.081 0.0033585326 0.0000057144 -0.0000065223 86 0.0833271223 1483.876 2134.966 0.0033805172 0.0000054914 -0.0000062628 87 0.0853947317 1502.173 2161.291 0.0034222008 0.0000050918 -0.0000057983 88 0.0888945303 1532.646 2205.135 0.0034916240 0.0000044882 -0.0000050987 89 0.0911875354 1552.287 2233.395 0.0035363700 0.0000041369 -0.0000046924 90 0.0931183404 1568.635 2256.916 0.0035736134 0.0000038650 -0.0000043786 91 0.0961494861 1593.961 2293.355 0.0036313109 0.0000034780 -0.0000039329 92 0.0972981467 1603.454 2307.013 0.0036529375 0.0000033429 -0.0000037775 93 0.1004835392 1629.490 2344.473 0.0037122517 0.0000029983 -0.0000033819 94 0.1015303944 1637.956 2356.654 0.0037315390 0.0000028939 -0.0000032622 95 0.1047738003 1663.913 2394.000 0.0037906728 0.0000025955 -0.0000029207 96 0.1100425232 1705.236 2453.454 0.0038848139 0.0000021816 -0.0000024484 97 0.1114410029 1716.038 2468.995 0.0039094212 0.0000020846 -0.0000023379 98 0.1129464569 1727.590 2485.616 0.0039357387 0.0000019855 -0.0000022251 99 0.4055007147 3273.408 4709.703 0.0074573713 0.0000000023 -0.0000000024 100 0.4061380019 3275.979 4713.403 0.0074632290 0.0000000022 -0.0000000024 101 0.4063841597 3276.971 4714.831 0.0074654904 0.0000000022 -0.0000000024 102 0.4088877365 3287.050 4729.332 0.0074884511 0.0000000021 -0.0000000023 103 0.4106622165 3294.175 4739.583 0.0075046826 0.0000000021 -0.0000000022 104 0.4110753619 3295.832 4741.966 0.0075084566 0.0000000021 -0.0000000022 105 0.5014645694 3640.193 5237.425 0.0082929697 0.0000000004 -0.0000000005 total 0.2307920141 0.0209647049 -0.0370193519 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 ......................... 0.230792 605.944 144.824 72878.4 H_trans ..................... 0.002375 6.236 1.490 750.0 H_rot ....................... 0.001425 3.742 0.894 450.0 H_vib ....................... 0.020965 55.043 13.156 6620.1 H_total ..................... 0.024765 65.020 15.540 7820.1 S_trans*T ................... 0.021092 55.377 13.235 6660.3 S_rot*T ..................... 0.017483 45.900 10.970 5520.5 S_vib*T ..................... 0.037019 97.194 23.230 11689.8 S_total*T ................... 0.075594 198.471 47.436 23870.6 H(T) ........................ 0.255557 670.965 160.364 80698.5 S(T)*T ...................... 0.075594 198.471 47.436 23870.6 G(T) ........................ 0.179963 472.493 112.929 56827.9 Total free energy G (electronic energy+ZPE+RRHO): -2511.798954 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 ................... 0.018048 47.386 11.325 5699.2 S_total*T ................... 0.072550 190.480 45.526 22909.5 S(T)*T ...................... 0.072550 190.480 45.526 22909.5 G(T) ........................ 0.183007 480.484 114.838 57789.0 Total free energy G (electronic energy+ZPE+RRHO): -2511.795910 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 ................................ 37 Number of input geometries ..................... 1 Variables to be optimised ...................... 111 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 ................................. 0.250 (100.00%) 1779.241 (100.00%) seconds Energy and Gradient ................... 0.009 ( 3.56%) 74.185 ( 4.17%) seconds Step direction ........................ 0.000 ( 0.00%) 0.000 ( 0.00%) seconds Coordinate transformation ............. 0.007 ( 2.91%) 0.650 ( 0.04%) seconds Checkpoint file I/O ................... 0.000 ( 0.00%) 0.000 ( 0.00%) seconds XYZ-file I/O .......................... 0.000 ( 0.04%) 0.000 ( 0.00%) seconds exit 0 Timing Analysis by Executable aoforce [ 1] 1703.695 18.4% rdgrad [ 246] 2238.124 24.2% ridft [ 246] 5278.501 57.0% define [ 2] 0.929 0.0% ChemShell 37.517 0.4% Total 9258.767 Timing Analysis by Module module # calls time time (exc) percent write_xyz [ 1] 0.001 0.001 0.0% dl-find [ 2] 9258.748 1.849 0.0% turbomole [ 247] 9256.898 9244.827 99.8% set_matrix_element [3357663] 11.999 11.999 0.1% get_number_of_bqs [ 249] 0.005 0.005 0.0% get_atom_entry [ 9139] 0.055 0.055 0.0% set_matrix_size [ 497] 0.010 0.010 0.0% get_number_of_atoms [ 249] 0.003 0.003 0.0% copy_object [ 2] 0.000 0.000 0.0% read_xyz [ 1] 0.000 0.000 0.0% Other 0.018 0.0% Total 9258.767 ChemShell exiting code 0 ### Cleaning up files ... removing unnecessary scratch files ... ### Compressing results and copying back result archive ... Creating tgz-file '/lustre/work/ws/ws1/st_ac145129-st_ac145129/Li-S/SPVP/Chemshell/with-N-down/singlet/6-3li-bound/st_ac145129.18972237.tgz' ... st_ac145129.18972237/ st_ac145129.18972237/qts_hessian_rs.txt st_ac145129.18972237/qts_reactant.txt st_ac145129.18972237/vibmode_0111_mov.xyz st_ac145129.18972237/vibmode_0110_mov.xyz st_ac145129.18972237/vibmode_0109_mov.xyz st_ac145129.18972237/vibmode_0108_mov.xyz st_ac145129.18972237/vibmode_0107_mov.xyz st_ac145129.18972237/vibmode_0106_mov.xyz st_ac145129.18972237/vibmode_0105_mov.xyz st_ac145129.18972237/vibmode_0104_mov.xyz st_ac145129.18972237/vibmode_0103_mov.xyz st_ac145129.18972237/vibmode_0102_mov.xyz st_ac145129.18972237/vibmode_0101_mov.xyz st_ac145129.18972237/vibmode_0100_mov.xyz st_ac145129.18972237/vibmode_0099_mov.xyz st_ac145129.18972237/vibmode_0098_mov.xyz st_ac145129.18972237/vibmode_0097_mov.xyz st_ac145129.18972237/vibmode_0096_mov.xyz st_ac145129.18972237/vibmode_0095_mov.xyz st_ac145129.18972237/vibmode_0094_mov.xyz st_ac145129.18972237/vibmode_0093_mov.xyz st_ac145129.18972237/vibmode_0092_mov.xyz st_ac145129.18972237/vibmode_0091_mov.xyz st_ac145129.18972237/vibmode_0090_mov.xyz st_ac145129.18972237/vibmode_0089_mov.xyz st_ac145129.18972237/vibmode_0088_mov.xyz st_ac145129.18972237/vibmode_0087_mov.xyz st_ac145129.18972237/vibmode_0086_mov.xyz st_ac145129.18972237/vibmode_0085_mov.xyz st_ac145129.18972237/vibmode_0084_mov.xyz st_ac145129.18972237/vibmode_0083_mov.xyz st_ac145129.18972237/vibmode_0082_mov.xyz st_ac145129.18972237/vibmode_0081_mov.xyz st_ac145129.18972237/vibmode_0080_mov.xyz st_ac145129.18972237/vibmode_0079_mov.xyz st_ac145129.18972237/vibmode_0078_mov.xyz st_ac145129.18972237/vibmode_0077_mov.xyz st_ac145129.18972237/vibmode_0076_mov.xyz st_ac145129.18972237/vibmode_0075_mov.xyz st_ac145129.18972237/vibmode_0074_mov.xyz st_ac145129.18972237/vibmode_0073_mov.xyz st_ac145129.18972237/vibmode_0072_mov.xyz st_ac145129.18972237/vibmode_0071_mov.xyz st_ac145129.18972237/vibmode_0070_mov.xyz st_ac145129.18972237/vibmode_0069_mov.xyz st_ac145129.18972237/vibmode_0068_mov.xyz st_ac145129.18972237/vibmode_0067_mov.xyz st_ac145129.18972237/vibmode_0066_mov.xyz st_ac145129.18972237/vibmode_0065_mov.xyz st_ac145129.18972237/vibmode_0064_mov.xyz st_ac145129.18972237/vibmode_0063_mov.xyz st_ac145129.18972237/vibmode_0062_mov.xyz st_ac145129.18972237/vibmode_0061_mov.xyz st_ac145129.18972237/vibmode_0060_mov.xyz st_ac145129.18972237/vibmode_0059_mov.xyz st_ac145129.18972237/vibmode_0058_mov.xyz st_ac145129.18972237/vibmode_0057_mov.xyz st_ac145129.18972237/vibmode_0056_mov.xyz st_ac145129.18972237/vibmode_0055_mov.xyz st_ac145129.18972237/vibmode_0054_mov.xyz st_ac145129.18972237/vibmode_0053_mov.xyz st_ac145129.18972237/vibmode_0052_mov.xyz st_ac145129.18972237/vibmode_0051_mov.xyz st_ac145129.18972237/vibmode_0050_mov.xyz st_ac145129.18972237/vibmode_0049_mov.xyz st_ac145129.18972237/vibmode_0048_mov.xyz st_ac145129.18972237/vibmode_0047_mov.xyz st_ac145129.18972237/vibmode_0046_mov.xyz st_ac145129.18972237/vibmode_0045_mov.xyz st_ac145129.18972237/vibmode_0044_mov.xyz st_ac145129.18972237/vibmode_0043_mov.xyz st_ac145129.18972237/vibmode_0042_mov.xyz st_ac145129.18972237/vibmode_0041_mov.xyz st_ac145129.18972237/vibmode_0040_mov.xyz st_ac145129.18972237/vibmode_0039_mov.xyz st_ac145129.18972237/vibmode_0038_mov.xyz st_ac145129.18972237/vibmode_0037_mov.xyz st_ac145129.18972237/vibmode_0036_mov.xyz st_ac145129.18972237/vibmode_0035_mov.xyz st_ac145129.18972237/vibmode_0034_mov.xyz st_ac145129.18972237/vibmode_0033_mov.xyz st_ac145129.18972237/vibmode_0032_mov.xyz st_ac145129.18972237/vibmode_0031_mov.xyz st_ac145129.18972237/vibmode_0030_mov.xyz st_ac145129.18972237/vibmode_0029_mov.xyz st_ac145129.18972237/vibmode_0028_mov.xyz st_ac145129.18972237/vibmode_0027_mov.xyz st_ac145129.18972237/vibmode_0026_mov.xyz st_ac145129.18972237/vibmode_0025_mov.xyz st_ac145129.18972237/vibmode_0024_mov.xyz st_ac145129.18972237/vibmode_0023_mov.xyz st_ac145129.18972237/vibmode_0022_mov.xyz st_ac145129.18972237/vibmode_0021_mov.xyz st_ac145129.18972237/vibmode_0020_mov.xyz st_ac145129.18972237/vibmode_0019_mov.xyz st_ac145129.18972237/vibmode_0018_mov.xyz st_ac145129.18972237/vibmode_0017_mov.xyz st_ac145129.18972237/vibmode_0016_mov.xyz st_ac145129.18972237/vibmode_0015_mov.xyz st_ac145129.18972237/vibmode_0014_mov.xyz st_ac145129.18972237/vibmode_0013_mov.xyz st_ac145129.18972237/vibmode_0012_mov.xyz st_ac145129.18972237/vibmode_0011_mov.xyz st_ac145129.18972237/vibmode_0010_mov.xyz st_ac145129.18972237/vibmode_0009_mov.xyz st_ac145129.18972237/vibmode_0008_mov.xyz st_ac145129.18972237/vibmode_0007_mov.xyz st_ac145129.18972237/vibmode_0006_mov.xyz st_ac145129.18972237/vibmode_0005_mov.xyz st_ac145129.18972237/vibmode_0004_mov.xyz st_ac145129.18972237/vibmode_0003_mov.xyz st_ac145129.18972237/vibmode_0002_mov.xyz st_ac145129.18972237/vibmode_0001_mov.xyz st_ac145129.18972237/vibspectrum st_ac145129.18972237/vib_normal_modes st_ac145129.18972237/hessian st_ac145129.18972237/dipgrad st_ac145129.18972237/amat.tmp st_ac145129.18972237/a3mat.tmp st_ac145129.18972237/a2mat.tmp st_ac145129.18972237/aoforce.log st_ac145129.18972237/control st_ac145129.18972237/control.dbg st_ac145129.18972237/dl-find.result st_ac145129.18972237/gradient st_ac145129.18972237/energy st_ac145129.18972237/geom_opt.xyz st_ac145129.18972237/dl-find.gradient st_ac145129.18972237/dl-find.energy st_ac145129.18972237/dl-find.coo st_ac145129.18972237/geom_opt.c st_ac145129.18972237/rdgrad.log st_ac145129.18972237/out.ccf st_ac145129.18972237/cosmo_transfer.tmp st_ac145129.18972237/statistics st_ac145129.18972237/ridft.log st_ac145129.18972237/auxbasis st_ac145129.18972237/beta st_ac145129.18972237/alpha st_ac145129.18972237/basis st_ac145129.18972237/define.log st_ac145129.18972237/script st_ac145129.18972237/point_charges st_ac145129.18972237/coord.save st_ac145129.18972237/coord st_ac145129.18972237/path_force.xyz st_ac145129.18972237/path_active.xyz st_ac145129.18972237/path.xyz st_ac145129.18972237/geom_ini.c st_ac145129.18972237/chemsh.err st_ac145129.18972237/opt.out st_ac145129.18972237/opt.err st_ac145129.18972237/opt.chm st_ac145129.18972237/in.xyz st_ac145129.18972237/chemshell_job.sh ### Cleanup of /tmp/st_ac145129.18972237 is done by SYSTEM automatically END_TIME = 2025-11-09 04:22:38 ======================== JOB EFFICIENCY REPORT ======================== Job ID: 18972237 Cluster: justus2 User/Group: st_ac145129/st_us-031111 State: COMPLETED (exit code 0) Nodes: 1 Cores per node: 24 CPU Utilized: 2-10:20:13 CPU Efficiency: 94.34% of 2-13:50:24 core-walltime Job Wall-clock time: 02:34:36 Memory Utilized: 4.85 GB Memory Efficiency: 9.40% of 51.56 GB