### Setting up shell environment ... ### Printing basic job infos to stdout ... START_TIME = 2025-07-15 12:50:06 HOSTNAME = n1317 JOB USER = st_st161905 JOB NAME = opt JOB ID = 18120344 Submit directory = /lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/4_Li4 Number of CPUs = 24 Number of nodes = 1 ### Creating RUN directory on local disc and changing to it ... runDIR = /tmp/st_st161905.18120344 Basename of runDIR = st_st161905.18120344 Dirname of runDIR = /tmp Tar archive name = st_st161905.18120344 ### Loading modules and defining environment: Loaded module = compiler/intel/19.1 numlib/mkl/2020 chem/turbomole/7.7.1 TURBOMOLE_VERSION = 7.7.1_tmolex20232 TURBOTMPDIR = /tmp/st_st161905.18120344 (/tmp/st_st161905.18120344=/tmp/st_st161905.18120344) TURBOMOLE_MODE = compute PARA_ARCH = SMP PARNODES = 24 ### Copying input files for job (if required): '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/4_Li4/chemshell_job.sh' -> '/tmp/st_st161905.18120344/chemshell_job.sh' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/4_Li4/crest_best.xyz' -> '/tmp/st_st161905.18120344/crest_best.xyz' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/4_Li4/opt.chm' -> '/tmp/st_st161905.18120344/opt.chm' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/4_Li4/opt.err' -> '/tmp/st_st161905.18120344/opt.err' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/4_Li4/opt.out' -> '/tmp/st_st161905.18120344/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 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 ................................ 32 Number of input geometries ..................... 1 Variables to be optimised ...................... 96 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: -2.234518744E+03 Testing convergence in cycle 1 Max grad 3.7872E-03 Target: 4.5000E-04 converged? no component 41 RMS grad 1.2914E-03 Target: 3.0000E-04 converged? no Predicted step length 2.000E-02 Trust radius 1.000E-01 dl-find/turbomole/=============================== Tstep: 47.5 Ttot: 47.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234518983E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 2 Energy 2.3901E-04 Target: 1.0000E-06 converged? no Max step 5.9865E-03 Target: 1.8000E-03 converged? no component 41 RMS step 2.0412E-03 Target: 1.2000E-03 converged? no Max grad 3.4351E-03 Target: 4.5000E-04 converged? no component 41 RMS grad 1.1302E-03 Target: 3.0000E-04 converged? no Predicted step length 2.093E-01 Trust radius 2.000E-01 dl-find/turbomole/=============================== Tstep: 21.6 Ttot: 69.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234520398E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 3 Energy 1.4153E-03 Target: 1.0000E-06 converged? no Max step 6.2015E-02 Target: 1.8000E-03 converged? no component 41 RMS step 2.0412E-02 Target: 1.2000E-03 converged? no Max grad 2.9590E-03 Target: 4.5000E-04 converged? no component 23 RMS grad 1.0412E-03 Target: 3.0000E-04 converged? no Predicted step length 1.881E-01 Trust radius 4.000E-01 dl-find/turbomole/=============================== Tstep: 30.3 Ttot: 99.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234521355E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 4 Energy 9.5736E-04 Target: 1.0000E-06 converged? no Max step 6.2815E-02 Target: 1.8000E-03 converged? no component 81 RMS step 1.9200E-02 Target: 1.2000E-03 converged? no Max grad 2.6797E-03 Target: 4.5000E-04 converged? no component 43 RMS grad 8.9769E-04 Target: 3.0000E-04 converged? no Predicted step length 4.669E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 26.1 Ttot: 125.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234522464E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 5 Energy 1.1090E-03 Target: 1.0000E-06 converged? no Max step 1.7163E-01 Target: 1.8000E-03 converged? no component 81 RMS step 4.7650E-02 Target: 1.2000E-03 converged? no Max grad 1.4800E-02 Target: 4.5000E-04 converged? no component 65 RMS grad 2.1972E-03 Target: 3.0000E-04 converged? no Predicted step length 3.110E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 32.7 Ttot: 158.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234523345E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 6 Energy 8.8015E-04 Target: 1.0000E-06 converged? no Max step 1.1588E-01 Target: 1.8000E-03 converged? no component 81 RMS step 3.1740E-02 Target: 1.2000E-03 converged? no Max grad 5.0315E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 1.3919E-03 Target: 3.0000E-04 converged? no Predicted step length 6.549E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 25.4 Ttot: 183.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234523892E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 7 Energy 5.4723E-04 Target: 1.0000E-06 converged? no Max step 2.0929E-02 Target: 1.8000E-03 converged? no component 66 RMS step 6.6843E-03 Target: 1.2000E-03 converged? no Max grad 2.9898E-03 Target: 4.5000E-04 converged? no component 66 RMS grad 8.4302E-04 Target: 3.0000E-04 converged? no Predicted step length 1.811E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 26.1 Ttot: 209.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234524527E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 8 Energy 6.3516E-04 Target: 1.0000E-06 converged? no Max step 5.8386E-02 Target: 1.8000E-03 converged? no component 81 RMS step 1.8485E-02 Target: 1.2000E-03 converged? no Max grad 2.2517E-03 Target: 4.5000E-04 converged? no component 67 RMS grad 8.7210E-04 Target: 3.0000E-04 converged? no Predicted step length 2.467E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 26.5 Ttot: 236.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234525176E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 9 Energy 6.4908E-04 Target: 1.0000E-06 converged? no Max step 8.7747E-02 Target: 1.8000E-03 converged? no component 81 RMS step 2.5175E-02 Target: 1.2000E-03 converged? no Max grad 4.7809E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 1.0432E-03 Target: 3.0000E-04 converged? no Predicted step length 6.553E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 26.6 Ttot: 262.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234525603E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 10 Energy 4.2670E-04 Target: 1.0000E-06 converged? no Max step 1.7578E-01 Target: 1.8000E-03 converged? no component 81 RMS step 5.1031E-02 Target: 1.2000E-03 converged? no Max grad 1.2436E-02 Target: 4.5000E-04 converged? no component 62 RMS grad 2.1646E-03 Target: 3.0000E-04 converged? no Predicted step length 1.539E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 28.1 Ttot: 290.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234526328E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 11 Energy 7.2525E-04 Target: 1.0000E-06 converged? no Max step 5.1044E-02 Target: 1.8000E-03 converged? no component 81 RMS step 1.5712E-02 Target: 1.2000E-03 converged? no Max grad 2.0857E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 7.2303E-04 Target: 3.0000E-04 converged? no Predicted step length 7.417E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 25.0 Ttot: 316.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234526579E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 12 Energy 2.5079E-04 Target: 1.0000E-06 converged? no Max step 2.0347E-02 Target: 1.8000E-03 converged? no component 84 RMS step 7.5695E-03 Target: 1.2000E-03 converged? no Max grad 1.5805E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 6.2845E-04 Target: 3.0000E-04 converged? no Predicted step length 1.561E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.7 Ttot: 339.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234526950E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 13 Energy 3.7089E-04 Target: 1.0000E-06 converged? no Max step 4.8856E-02 Target: 1.8000E-03 converged? no component 84 RMS step 1.5928E-02 Target: 1.2000E-03 converged? no Max grad 2.5060E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 7.8789E-04 Target: 3.0000E-04 converged? no Predicted step length 3.339E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 24.7 Ttot: 364.4 == eandg Spin: 0.00000000 Energy calculation finished, energy: -2.234527560E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 14 Energy 6.0991E-04 Target: 1.0000E-06 converged? no Max step 1.1156E-01 Target: 1.8000E-03 converged? no component 84 RMS step 3.4078E-02 Target: 1.2000E-03 converged? no Max grad 5.3814E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 1.1585E-03 Target: 3.0000E-04 converged? no Predicted step length 6.977E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 25.9 Ttot: 390.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234528240E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 15 Energy 6.8068E-04 Target: 1.0000E-06 converged? no Max step 1.7086E-01 Target: 1.8000E-03 converged? no component 84 RMS step 5.1031E-02 Target: 1.2000E-03 converged? no Max grad 4.9018E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 1.2895E-03 Target: 3.0000E-04 converged? no Predicted step length 3.430E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 27.5 Ttot: 417.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234528915E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 16 Energy 6.7438E-04 Target: 1.0000E-06 converged? no Max step 1.2093E-01 Target: 1.8000E-03 converged? no component 84 RMS step 3.5009E-02 Target: 1.2000E-03 converged? no Max grad 2.8900E-03 Target: 4.5000E-04 converged? no component 40 RMS grad 8.3335E-04 Target: 3.0000E-04 converged? no Predicted step length 4.338E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 27.9 Ttot: 445.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234529769E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 17 Energy 8.5445E-04 Target: 1.0000E-06 converged? no Max step 1.5575E-01 Target: 1.8000E-03 converged? no component 84 RMS step 4.4273E-02 Target: 1.2000E-03 converged? no Max grad 2.5967E-03 Target: 4.5000E-04 converged? no component 10 RMS grad 7.7917E-04 Target: 3.0000E-04 converged? no Predicted step length 3.626E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 27.4 Ttot: 473.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234530240E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 18 Energy 4.7138E-04 Target: 1.0000E-06 converged? no Max step 1.3290E-01 Target: 1.8000E-03 converged? no component 84 RMS step 3.7005E-02 Target: 1.2000E-03 converged? no Max grad 4.5011E-03 Target: 4.5000E-04 converged? no component 23 RMS grad 9.9157E-04 Target: 3.0000E-04 converged? no Predicted step length 5.556E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 27.0 Ttot: 500.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234530568E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 19 Energy 3.2760E-04 Target: 1.0000E-06 converged? no Max step 1.8312E-01 Target: 1.8000E-03 converged? no component 84 RMS step 5.1031E-02 Target: 1.2000E-03 converged? no Max grad 5.2404E-03 Target: 4.5000E-04 converged? no component 58 RMS grad 1.1892E-03 Target: 3.0000E-04 converged? no Predicted step length 6.956E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 28.8 Ttot: 528.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234530878E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 20 Energy 3.1006E-04 Target: 1.0000E-06 converged? no Max step 1.6050E-02 Target: 1.8000E-03 converged? no component 84 RMS step 7.0999E-03 Target: 1.2000E-03 converged? no Max grad 1.2073E-03 Target: 4.5000E-04 converged? no component 9 RMS grad 4.6040E-04 Target: 3.0000E-04 converged? no Predicted step length 5.405E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 25.8 Ttot: 554.7 == eandg Spin: 0.00000000 Energy calculation finished, energy: -2.234531020E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 21 Energy 1.4173E-04 Target: 1.0000E-06 converged? no Max step 1.7353E-02 Target: 1.8000E-03 converged? no component 9 RMS step 5.5160E-03 Target: 1.2000E-03 converged? no Max grad 1.6850E-03 Target: 4.5000E-04 converged? no component 10 RMS grad 4.7406E-04 Target: 3.0000E-04 converged? no Predicted step length 1.079E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.6 Ttot: 578.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234531197E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 22 Energy 1.7719E-04 Target: 1.0000E-06 converged? no Max step 3.7434E-02 Target: 1.8000E-03 converged? no component 89 RMS step 1.1011E-02 Target: 1.2000E-03 converged? no Max grad 2.5337E-03 Target: 4.5000E-04 converged? no component 10 RMS grad 5.3370E-04 Target: 3.0000E-04 converged? no Predicted step length 3.136E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 20.4 Ttot: 598.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234531455E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 23 Energy 2.5757E-04 Target: 1.0000E-06 converged? no Max step 1.1183E-01 Target: 1.8000E-03 converged? no component 89 RMS step 3.2009E-02 Target: 1.2000E-03 converged? no Max grad 8.7857E-03 Target: 4.5000E-04 converged? no component 58 RMS grad 1.2550E-03 Target: 3.0000E-04 converged? no Predicted step length 2.320E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 24.3 Ttot: 623.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234531818E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 24 Energy 3.6357E-04 Target: 1.0000E-06 converged? no Max step 8.2309E-02 Target: 1.8000E-03 converged? no component 89 RMS step 2.3674E-02 Target: 1.2000E-03 converged? no Max grad 1.2641E-03 Target: 4.5000E-04 converged? no component 58 RMS grad 4.6748E-04 Target: 3.0000E-04 converged? no Predicted step length 9.378E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.5 Ttot: 646.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234531931E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 25 Energy 1.1296E-04 Target: 1.0000E-06 converged? no Max step 3.4651E-02 Target: 1.8000E-03 converged? no component 95 RMS step 9.5709E-03 Target: 1.2000E-03 converged? no Max grad 9.5478E-04 Target: 4.5000E-04 converged? no component 9 RMS grad 4.0231E-04 Target: 3.0000E-04 converged? no Predicted step length 2.204E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 20.7 Ttot: 667.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234532207E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 26 Energy 2.7605E-04 Target: 1.0000E-06 converged? no Max step 8.2934E-02 Target: 1.8000E-03 converged? no component 95 RMS step 2.2494E-02 Target: 1.2000E-03 converged? no Max grad 2.4253E-03 Target: 4.5000E-04 converged? no component 58 RMS grad 5.2331E-04 Target: 3.0000E-04 converged? no Predicted step length 2.950E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 24.3 Ttot: 691.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234532495E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 27 Energy 2.8765E-04 Target: 1.0000E-06 converged? no Max step 1.1135E-01 Target: 1.8000E-03 converged? no component 95 RMS step 3.0103E-02 Target: 1.2000E-03 converged? no Max grad 4.2253E-03 Target: 4.5000E-04 converged? no component 70 RMS grad 8.9042E-04 Target: 3.0000E-04 converged? no Predicted step length 3.501E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 24.7 Ttot: 716.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234532669E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 28 Energy 1.7434E-04 Target: 1.0000E-06 converged? no Max step 1.3081E-01 Target: 1.8000E-03 converged? no component 82 RMS step 3.5728E-02 Target: 1.2000E-03 converged? no Max grad 2.1272E-03 Target: 4.5000E-04 converged? no component 58 RMS grad 5.5660E-04 Target: 3.0000E-04 converged? no Predicted step length 1.122E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 26.8 Ttot: 743.2 == eandg Spin: 0.00000000 Energy calculation finished, energy: -2.234532865E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 29 Energy 1.9548E-04 Target: 1.0000E-06 converged? no Max step 3.8294E-02 Target: 1.8000E-03 converged? no component 87 RMS step 1.1447E-02 Target: 1.2000E-03 converged? no Max grad 1.0789E-03 Target: 4.5000E-04 converged? no component 69 RMS grad 3.9320E-04 Target: 3.0000E-04 converged? no Predicted step length 2.197E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 24.1 Ttot: 767.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234533173E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 30 Energy 3.0830E-04 Target: 1.0000E-06 converged? no Max step 7.6489E-02 Target: 1.8000E-03 converged? no component 87 RMS step 2.2422E-02 Target: 1.2000E-03 converged? no Max grad 1.8920E-03 Target: 4.5000E-04 converged? no component 58 RMS grad 4.7287E-04 Target: 3.0000E-04 converged? no Predicted step length 2.702E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 24.9 Ttot: 792.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234533423E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 31 Energy 2.5058E-04 Target: 1.0000E-06 converged? no Max step 9.9817E-02 Target: 1.8000E-03 converged? no component 95 RMS step 2.7578E-02 Target: 1.2000E-03 converged? no Max grad 3.1806E-03 Target: 4.5000E-04 converged? no component 23 RMS grad 6.7880E-04 Target: 3.0000E-04 converged? no Predicted step length 5.538E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 26.7 Ttot: 818.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234533638E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 32 Energy 2.1434E-04 Target: 1.0000E-06 converged? no Max step 1.8526E-01 Target: 1.8000E-03 converged? no component 95 RMS step 5.1031E-02 Target: 1.2000E-03 converged? no Max grad 3.2011E-03 Target: 4.5000E-04 converged? no component 23 RMS grad 7.6405E-04 Target: 3.0000E-04 converged? no Predicted step length 6.853E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 28.3 Ttot: 847.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234533838E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 33 Energy 2.0003E-04 Target: 1.0000E-06 converged? no Max step 1.8353E-02 Target: 1.8000E-03 converged? no component 89 RMS step 6.9943E-03 Target: 1.2000E-03 converged? no Max grad 1.2072E-03 Target: 4.5000E-04 converged? no component 89 RMS grad 3.8964E-04 Target: 3.0000E-04 converged? no Predicted step length 9.409E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 21.4 Ttot: 868.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234534000E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 34 Energy 1.6237E-04 Target: 1.0000E-06 converged? no Max step 2.3423E-02 Target: 1.8000E-03 converged? no component 89 RMS step 9.6027E-03 Target: 1.2000E-03 converged? no Max grad 1.4768E-03 Target: 4.5000E-04 converged? no component 58 RMS grad 4.7258E-04 Target: 3.0000E-04 converged? no Predicted step length 1.591E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 21.2 Ttot: 889.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234534189E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 35 Energy 1.8903E-04 Target: 1.0000E-06 converged? no Max step 5.2224E-02 Target: 1.8000E-03 converged? no component 82 RMS step 1.6239E-02 Target: 1.2000E-03 converged? no Max grad 1.9143E-03 Target: 4.5000E-04 converged? no component 58 RMS grad 5.0998E-04 Target: 3.0000E-04 converged? no Predicted step length 4.805E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 22.6 Ttot: 912.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234534815E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 36 Energy 6.2615E-04 Target: 1.0000E-06 converged? no Max step 1.5612E-01 Target: 1.8000E-03 converged? no component 82 RMS step 4.9045E-02 Target: 1.2000E-03 converged? no Max grad 1.8168E-03 Target: 4.5000E-04 converged? no component 58 RMS grad 4.9224E-04 Target: 3.0000E-04 converged? no Predicted step length 5.145E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 25.0 Ttot: 937.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234535012E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 37 Energy 1.9682E-04 Target: 1.0000E-06 converged? no Max step 1.9212E-01 Target: 1.8000E-03 converged? no component 89 RMS step 5.1031E-02 Target: 1.2000E-03 converged? no Max grad 2.2705E-03 Target: 4.5000E-04 converged? no component 7 RMS grad 5.8898E-04 Target: 3.0000E-04 converged? no Predicted step length 1.680E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 24.8 Ttot: 962.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234535255E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 38 Energy 2.4265E-04 Target: 1.0000E-06 converged? no Max step 6.4887E-02 Target: 1.8000E-03 converged? no component 89 RMS step 1.7147E-02 Target: 1.2000E-03 converged? no Max grad 7.1019E-04 Target: 4.5000E-04 converged? no component 34 RMS grad 2.5307E-04 Target: 3.0000E-04 converged? yes Predicted step length 5.610E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 22.9 Ttot: 984.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234535313E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 39 Energy 5.8369E-05 Target: 1.0000E-06 converged? no Max step 1.7862E-02 Target: 1.8000E-03 converged? no component 95 RMS step 5.7258E-03 Target: 1.2000E-03 converged? no Max grad 4.5796E-04 Target: 4.5000E-04 converged? no component 90 RMS grad 1.6057E-04 Target: 3.0000E-04 converged? yes Predicted step length 8.417E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 22.5 Ttot: 1007.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234535395E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 40 Energy 8.1929E-05 Target: 1.0000E-06 converged? no Max step 3.4755E-02 Target: 1.8000E-03 converged? no component 82 RMS step 8.5909E-03 Target: 1.2000E-03 converged? no Max grad 4.9689E-04 Target: 4.5000E-04 converged? no component 7 RMS grad 1.7792E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.533E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 21.4 Ttot: 1028.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234535456E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 41 Energy 6.0986E-05 Target: 1.0000E-06 converged? no Max step 5.3722E-02 Target: 1.8000E-03 converged? no component 90 RMS step 1.5651E-02 Target: 1.2000E-03 converged? no Max grad 8.5212E-04 Target: 4.5000E-04 converged? no component 67 RMS grad 2.6020E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.974E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 21.6 Ttot: 1050.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234535701E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 42 Energy 2.4483E-04 Target: 1.0000E-06 converged? no Max step 1.3183E-01 Target: 1.8000E-03 converged? no component 82 RMS step 3.0353E-02 Target: 1.2000E-03 converged? no Max grad 5.3667E-04 Target: 4.5000E-04 converged? no component 91 RMS grad 2.2844E-04 Target: 3.0000E-04 converged? yes Predicted step length 3.739E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 25.1 Ttot: 1075.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234535860E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 43 Energy 1.5918E-04 Target: 1.0000E-06 converged? no Max step 1.4308E-01 Target: 1.8000E-03 converged? no component 82 RMS step 3.8160E-02 Target: 1.2000E-03 converged? no Max grad 8.9687E-04 Target: 4.5000E-04 converged? no component 26 RMS grad 2.9873E-04 Target: 3.0000E-04 converged? yes Predicted step length 4.921E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 26.1 Ttot: 1101.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234536084E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 44 Energy 2.2394E-04 Target: 1.0000E-06 converged? no Max step 1.9216E-01 Target: 1.8000E-03 converged? no component 82 RMS step 5.0223E-02 Target: 1.2000E-03 converged? no Max grad 8.1731E-04 Target: 4.5000E-04 converged? no component 91 RMS grad 2.6808E-04 Target: 3.0000E-04 converged? yes Predicted step length 3.426E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 27.2 Ttot: 1128.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234536298E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 45 Energy 2.1351E-04 Target: 1.0000E-06 converged? no Max step 1.4752E-01 Target: 1.8000E-03 converged? no component 82 RMS step 3.4967E-02 Target: 1.2000E-03 converged? no Max grad 6.7174E-04 Target: 4.5000E-04 converged? no component 91 RMS grad 2.3775E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.886E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 22.9 Ttot: 1151.7 == eandg Spin: 0.00000000 Energy calculation finished, energy: -2.234536492E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 46 Energy 1.9448E-04 Target: 1.0000E-06 converged? no Max step 1.0996E-01 Target: 1.8000E-03 converged? no component 91 RMS step 2.9454E-02 Target: 1.2000E-03 converged? no Max grad 8.5161E-04 Target: 4.5000E-04 converged? no component 10 RMS grad 2.9246E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.610E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.3 Ttot: 1175.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234536607E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 47 Energy 1.1466E-04 Target: 1.0000E-06 converged? no Max step 1.1083E-01 Target: 1.8000E-03 converged? no component 91 RMS step 2.6635E-02 Target: 1.2000E-03 converged? no Max grad 5.7083E-04 Target: 4.5000E-04 converged? no component 4 RMS grad 2.2148E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.180E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.5 Ttot: 1198.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234536732E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 48 Energy 1.2521E-04 Target: 1.0000E-06 converged? no Max step 9.5025E-02 Target: 1.8000E-03 converged? no component 82 RMS step 2.2251E-02 Target: 1.2000E-03 converged? no Max grad 6.0397E-04 Target: 4.5000E-04 converged? no component 21 RMS grad 2.0956E-04 Target: 3.0000E-04 converged? yes Predicted step length 4.422E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 20.8 Ttot: 1219.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234536859E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 49 Energy 1.2734E-04 Target: 1.0000E-06 converged? no Max step 1.6237E-01 Target: 1.8000E-03 converged? no component 82 RMS step 4.5131E-02 Target: 1.2000E-03 converged? no Max grad 8.4909E-04 Target: 4.5000E-04 converged? no component 17 RMS grad 2.7595E-04 Target: 3.0000E-04 converged? yes Predicted step length 8.368E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 24.1 Ttot: 1243.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234537036E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 50 Energy 1.7649E-04 Target: 1.0000E-06 converged? no Max step 2.2635E-01 Target: 1.8000E-03 converged? no component 82 RMS step 5.1031E-02 Target: 1.2000E-03 converged? no Max grad 1.1158E-03 Target: 4.5000E-04 converged? no component 1 RMS grad 3.0491E-04 Target: 3.0000E-04 converged? no Predicted step length 5.806E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 22.8 Ttot: 1266.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234537279E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 51 Energy 2.4311E-04 Target: 1.0000E-06 converged? no Max step 2.1357E-01 Target: 1.8000E-03 converged? no component 82 RMS step 5.1031E-02 Target: 1.2000E-03 converged? no Max grad 9.9131E-04 Target: 4.5000E-04 converged? no component 1 RMS grad 2.8196E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.370E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.7 Ttot: 1289.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234537398E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 52 Energy 1.1952E-04 Target: 1.0000E-06 converged? no Max step 1.9913E-01 Target: 1.8000E-03 converged? no component 82 RMS step 5.1031E-02 Target: 1.2000E-03 converged? no Max grad 1.0558E-03 Target: 4.5000E-04 converged? no component 1 RMS grad 2.9560E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.906E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.3 Ttot: 1313.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234537626E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 53 Energy 2.2790E-04 Target: 1.0000E-06 converged? no Max step 2.1981E-01 Target: 1.8000E-03 converged? no component 82 RMS step 5.1031E-02 Target: 1.2000E-03 converged? no Max grad 7.6015E-04 Target: 4.5000E-04 converged? no component 1 RMS grad 2.5292E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.945E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.4 Ttot: 1336.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234537824E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 54 Energy 1.9782E-04 Target: 1.0000E-06 converged? no Max step 2.1508E-01 Target: 1.8000E-03 converged? no component 82 RMS step 5.1031E-02 Target: 1.2000E-03 converged? no Max grad 7.4229E-04 Target: 4.5000E-04 converged? no component 90 RMS grad 2.5982E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.203E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.5 Ttot: 1360.1 == eandg Spin: 0.00000000 Energy calculation finished, energy: -2.234538032E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 55 Energy 2.0776E-04 Target: 1.0000E-06 converged? no Max step 2.1473E-01 Target: 1.8000E-03 converged? no component 82 RMS step 5.1031E-02 Target: 1.2000E-03 converged? no Max grad 7.5446E-04 Target: 4.5000E-04 converged? no component 90 RMS grad 2.3469E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.927E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.6 Ttot: 1383.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234538120E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 56 Energy 8.8520E-05 Target: 1.0000E-06 converged? no Max step 2.1332E-01 Target: 1.8000E-03 converged? no component 82 RMS step 5.1031E-02 Target: 1.2000E-03 converged? no Max grad 7.2664E-04 Target: 4.5000E-04 converged? no component 90 RMS grad 2.3628E-04 Target: 3.0000E-04 converged? yes Predicted step length 4.029E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 24.3 Ttot: 1408.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234538277E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 57 Energy 1.5631E-04 Target: 1.0000E-06 converged? no Max step 2.2288E-01 Target: 1.8000E-03 converged? no component 82 RMS step 5.1031E-02 Target: 1.2000E-03 converged? no Max grad 7.2421E-04 Target: 4.5000E-04 converged? no component 90 RMS grad 2.2935E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.770E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 25.6 Ttot: 1433.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234538386E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 58 Energy 1.0899E-04 Target: 1.0000E-06 converged? no Max step 1.9155E-01 Target: 1.8000E-03 converged? no component 82 RMS step 5.1031E-02 Target: 1.2000E-03 converged? no Max grad 3.5066E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 5.8716E-04 Target: 3.0000E-04 converged? no Predicted step length 1.044E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 21.5 Ttot: 1455.1 == eandg Spin: 0.00000000 Energy calculation finished, energy: -2.234538736E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 59 Energy 3.5068E-04 Target: 1.0000E-06 converged? no Max step 2.0370E-01 Target: 1.8000E-03 converged? no component 82 RMS step 5.1031E-02 Target: 1.2000E-03 converged? no Max grad 1.7343E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 4.1313E-04 Target: 3.0000E-04 converged? no Predicted step length 6.504E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 25.9 Ttot: 1481.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234538922E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 60 Energy 1.8574E-04 Target: 1.0000E-06 converged? no Max step 2.0080E-01 Target: 1.8000E-03 converged? no component 90 RMS step 5.1031E-02 Target: 1.2000E-03 converged? no Max grad 3.8752E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 6.7230E-04 Target: 3.0000E-04 converged? no Predicted step length 4.762E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 27.5 Ttot: 1508.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234539132E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 61 Energy 2.0978E-04 Target: 1.0000E-06 converged? no Max step 1.7011E-01 Target: 1.8000E-03 converged? no component 75 RMS step 4.8600E-02 Target: 1.2000E-03 converged? no Max grad 2.2587E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 4.4336E-04 Target: 3.0000E-04 converged? no Predicted step length 2.455E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 27.3 Ttot: 1535.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234539295E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 62 Energy 1.6264E-04 Target: 1.0000E-06 converged? no Max step 1.0034E-01 Target: 1.8000E-03 converged? no component 82 RMS step 2.5053E-02 Target: 1.2000E-03 converged? no Max grad 1.2560E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 3.6342E-04 Target: 3.0000E-04 converged? no Predicted step length 4.625E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 21.0 Ttot: 1556.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234539229E+03 Rejecting step, energy 6.509E-05 higher Trust radius 2.313E-01 dl-find/turbomole/=============================== Tstep: 26.6 Ttot: 1583.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234539459E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 64 Energy 1.6428E-04 Target: 1.0000E-06 converged? no Max step 6.0778E-02 Target: 1.8000E-03 converged? no component 94 RMS step 2.3603E-02 Target: 1.2000E-03 converged? no Max grad 6.1169E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 9.8757E-04 Target: 3.0000E-04 converged? no Predicted step length 1.539E-01 Trust radius 4.625E-01 dl-find/turbomole/=============================== Tstep: 23.7 Ttot: 1607.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234539658E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 65 Energy 1.9914E-04 Target: 1.0000E-06 converged? no Max step 4.9154E-02 Target: 1.8000E-03 converged? no component 75 RMS step 1.5703E-02 Target: 1.2000E-03 converged? no Max grad 7.0724E-04 Target: 4.5000E-04 converged? no component 81 RMS grad 3.0957E-04 Target: 3.0000E-04 converged? no Predicted step length 2.159E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 24.1 Ttot: 1631.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234539754E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 66 Energy 9.5515E-05 Target: 1.0000E-06 converged? no Max step 9.8448E-02 Target: 1.8000E-03 converged? no component 82 RMS step 2.2039E-02 Target: 1.2000E-03 converged? no Max grad 6.8267E-04 Target: 4.5000E-04 converged? no component 81 RMS grad 2.8055E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.016E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 22.8 Ttot: 1654.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234540016E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 67 Energy 2.6259E-04 Target: 1.0000E-06 converged? no Max step 2.0422E-01 Target: 1.8000E-03 converged? no component 82 RMS step 5.1031E-02 Target: 1.2000E-03 converged? no Max grad 1.5439E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 3.3263E-04 Target: 3.0000E-04 converged? no Predicted step length 1.197E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 25.1 Ttot: 1679.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234540280E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 68 Energy 2.6375E-04 Target: 1.0000E-06 converged? no Max step 1.9894E-01 Target: 1.8000E-03 converged? no component 82 RMS step 5.1031E-02 Target: 1.2000E-03 converged? no Max grad 1.6650E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 3.6327E-04 Target: 3.0000E-04 converged? no Predicted step length 1.888E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.8 Ttot: 1703.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234540456E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 69 Energy 1.7574E-04 Target: 1.0000E-06 converged? no Max step 1.9690E-01 Target: 1.8000E-03 converged? no component 82 RMS step 5.1031E-02 Target: 1.2000E-03 converged? no Max grad 3.4171E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 6.4256E-04 Target: 3.0000E-04 converged? no Predicted step length 1.470E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 22.9 Ttot: 1725.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234540634E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 70 Energy 1.7816E-04 Target: 1.0000E-06 converged? no Max step 1.9070E-01 Target: 1.8000E-03 converged? no component 82 RMS step 5.1031E-02 Target: 1.2000E-03 converged? no Max grad 2.7239E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 5.2077E-04 Target: 3.0000E-04 converged? no Predicted step length 1.616E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 26.5 Ttot: 1752.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234540919E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 71 Energy 2.8559E-04 Target: 1.0000E-06 converged? no Max step 1.9736E-01 Target: 1.8000E-03 converged? no component 82 RMS step 5.1031E-02 Target: 1.2000E-03 converged? no Max grad 2.0946E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 4.3100E-04 Target: 3.0000E-04 converged? no Predicted step length 2.014E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.1 Ttot: 1775.4 == eandg Spin: 0.00000000 Energy calculation finished, energy: -2.234541133E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 72 Energy 2.1389E-04 Target: 1.0000E-06 converged? no Max step 2.0076E-01 Target: 1.8000E-03 converged? no component 82 RMS step 5.1031E-02 Target: 1.2000E-03 converged? no Max grad 1.6636E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 3.9603E-04 Target: 3.0000E-04 converged? no Predicted step length 2.168E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.5 Ttot: 1799.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234541349E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 73 Energy 2.1608E-04 Target: 1.0000E-06 converged? no Max step 1.9823E-01 Target: 1.8000E-03 converged? no component 82 RMS step 5.1031E-02 Target: 1.2000E-03 converged? no Max grad 8.1978E-04 Target: 4.5000E-04 converged? no component 62 RMS grad 2.6783E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.563E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 25.0 Ttot: 1823.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234541625E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 74 Energy 2.7578E-04 Target: 1.0000E-06 converged? no Max step 1.9584E-01 Target: 1.8000E-03 converged? no component 82 RMS step 5.1031E-02 Target: 1.2000E-03 converged? no Max grad 6.0629E-04 Target: 4.5000E-04 converged? no component 91 RMS grad 2.3214E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.559E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.7 Ttot: 1847.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234541851E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 75 Energy 2.2565E-04 Target: 1.0000E-06 converged? no Max step 2.1038E-01 Target: 1.8000E-03 converged? no component 82 RMS step 5.1031E-02 Target: 1.2000E-03 converged? no Max grad 9.2273E-04 Target: 4.5000E-04 converged? no component 10 RMS grad 2.6414E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.395E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 22.5 Ttot: 1870.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234542084E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 76 Energy 2.3347E-04 Target: 1.0000E-06 converged? no Max step 2.0920E-01 Target: 1.8000E-03 converged? no component 82 RMS step 5.1031E-02 Target: 1.2000E-03 converged? no Max grad 1.5703E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 3.4135E-04 Target: 3.0000E-04 converged? no Predicted step length 1.398E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 22.4 Ttot: 1892.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234542281E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 77 Energy 1.9641E-04 Target: 1.0000E-06 converged? no Max step 2.1591E-01 Target: 1.8000E-03 converged? no component 82 RMS step 5.1031E-02 Target: 1.2000E-03 converged? no Max grad 1.7994E-03 Target: 4.5000E-04 converged? no component 58 RMS grad 3.8327E-04 Target: 3.0000E-04 converged? no Predicted step length 6.835E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 25.5 Ttot: 1918.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234542535E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 78 Energy 2.5482E-04 Target: 1.0000E-06 converged? no Max step 2.2741E-01 Target: 1.8000E-03 converged? no component 82 RMS step 5.1031E-02 Target: 1.2000E-03 converged? no Max grad 1.4928E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 3.4886E-04 Target: 3.0000E-04 converged? no Predicted step length 2.533E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 24.2 Ttot: 1942.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234542766E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 79 Energy 2.3068E-04 Target: 1.0000E-06 converged? no Max step 1.1819E-01 Target: 1.8000E-03 converged? no component 82 RMS step 2.5854E-02 Target: 1.2000E-03 converged? no Max grad 1.3198E-03 Target: 4.5000E-04 converged? no component 70 RMS grad 3.0345E-04 Target: 3.0000E-04 converged? no Predicted step length 4.014E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 22.7 Ttot: 1964.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234542394E+03 Rejecting step, energy 3.721E-04 higher Trust radius 2.007E-01 dl-find/turbomole/=============================== Tstep: 23.9 Ttot: 1988.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234542778E+03 Testing convergence in cycle 81 Energy 1.1517E-05 Target: 1.0000E-06 converged? no Max step 1.0444E-01 Target: 1.8000E-03 converged? no component 82 RMS step 2.0485E-02 Target: 1.2000E-03 converged? no Max grad 7.1481E-03 Target: 4.5000E-04 converged? no component 70 RMS grad 1.0728E-03 Target: 3.0000E-04 converged? no Predicted step length 1.927E-01 Trust radius 2.007E-01 dl-find/turbomole/=============================== Tstep: 23.8 Ttot: 2012.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234542925E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 82 Energy 1.4750E-04 Target: 1.0000E-06 converged? no Max step 6.4627E-02 Target: 1.8000E-03 converged? no component 75 RMS step 1.9672E-02 Target: 1.2000E-03 converged? no Max grad 9.5991E-04 Target: 4.5000E-04 converged? no component 70 RMS grad 2.2715E-04 Target: 3.0000E-04 converged? yes Predicted step length 8.241E-02 Trust radius 4.014E-01 dl-find/turbomole/=============================== Tstep: 23.8 Ttot: 2036.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234542952E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 83 Energy 2.6598E-05 Target: 1.0000E-06 converged? no Max step 2.4818E-02 Target: 1.8000E-03 converged? no component 75 RMS step 8.4112E-03 Target: 1.2000E-03 converged? no Max grad 4.1352E-04 Target: 4.5000E-04 converged? yes component 89 RMS grad 1.6505E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.185E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 19.6 Ttot: 2056.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234542964E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 84 Energy 1.2132E-05 Target: 1.0000E-06 converged? no Max step 6.3556E-02 Target: 1.8000E-03 converged? no component 82 RMS step 1.2094E-02 Target: 1.2000E-03 converged? no Max grad 7.7639E-04 Target: 4.5000E-04 converged? no component 62 RMS grad 1.9339E-04 Target: 3.0000E-04 converged? yes Predicted step length 3.020E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.3 Ttot: 2079.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234543057E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 85 Energy 9.3239E-05 Target: 1.0000E-06 converged? no Max step 1.6457E-01 Target: 1.8000E-03 converged? no component 82 RMS step 3.0827E-02 Target: 1.2000E-03 converged? no Max grad 8.2210E-04 Target: 4.5000E-04 converged? no component 62 RMS grad 2.1041E-04 Target: 3.0000E-04 converged? yes Predicted step length 8.481E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.0 Ttot: 2102.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234543130E+03 Testing convergence in cycle 86 Energy 7.2842E-05 Target: 1.0000E-06 converged? no Max step 2.7180E-01 Target: 1.8000E-03 converged? no component 82 RMS step 5.1031E-02 Target: 1.2000E-03 converged? no Max grad 5.6387E-03 Target: 4.5000E-04 converged? no component 23 RMS grad 9.0570E-04 Target: 3.0000E-04 converged? no Predicted step length 1.999E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 24.2 Ttot: 2126.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234543264E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 87 Energy 1.3435E-04 Target: 1.0000E-06 converged? no Max step 9.6500E-02 Target: 1.8000E-03 converged? no component 82 RMS step 2.0406E-02 Target: 1.2000E-03 converged? no Max grad 8.0684E-04 Target: 4.5000E-04 converged? no component 23 RMS grad 1.8287E-04 Target: 3.0000E-04 converged? yes Predicted step length 6.004E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 22.6 Ttot: 2149.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234543307E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 88 Energy 4.2641E-05 Target: 1.0000E-06 converged? no Max step 2.5403E-02 Target: 1.8000E-03 converged? no component 82 RMS step 6.1281E-03 Target: 1.2000E-03 converged? no Max grad 3.8144E-04 Target: 4.5000E-04 converged? yes component 92 RMS grad 1.4681E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.613E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 18.4 Ttot: 2167.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234543388E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 89 Energy 8.1343E-05 Target: 1.0000E-06 converged? no Max step 9.2569E-02 Target: 1.8000E-03 converged? no component 82 RMS step 1.6464E-02 Target: 1.2000E-03 converged? no Max grad 6.1232E-04 Target: 4.5000E-04 converged? no component 62 RMS grad 1.7250E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.474E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 21.2 Ttot: 2188.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234543467E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 90 Energy 7.8541E-05 Target: 1.0000E-06 converged? no Max step 1.4863E-01 Target: 1.8000E-03 converged? no component 82 RMS step 2.5250E-02 Target: 1.2000E-03 converged? no Max grad 5.8822E-04 Target: 4.5000E-04 converged? no component 43 RMS grad 1.8386E-04 Target: 3.0000E-04 converged? yes Predicted step length 7.345E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 20.9 Ttot: 2209.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234543575E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 91 Energy 1.0812E-04 Target: 1.0000E-06 converged? no Max step 3.0059E-01 Target: 1.8000E-03 converged? no component 82 RMS step 5.1031E-02 Target: 1.2000E-03 converged? no Max grad 1.1345E-03 Target: 4.5000E-04 converged? no component 10 RMS grad 2.9207E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.862E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.3 Ttot: 2233.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234543601E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 92 Energy 2.5625E-05 Target: 1.0000E-06 converged? no Max step 1.0534E-01 Target: 1.8000E-03 converged? no component 82 RMS step 1.9003E-02 Target: 1.2000E-03 converged? no Max grad 3.7796E-04 Target: 4.5000E-04 converged? yes component 45 RMS grad 1.4120E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.501E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 20.4 Ttot: 2253.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234543645E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 93 Energy 4.4827E-05 Target: 1.0000E-06 converged? no Max step 1.3487E-01 Target: 1.8000E-03 converged? no component 82 RMS step 2.5526E-02 Target: 1.2000E-03 converged? no Max grad 5.1631E-04 Target: 4.5000E-04 converged? no component 62 RMS grad 1.4331E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.347E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 22.4 Ttot: 2275.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234543688E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 94 Energy 4.2692E-05 Target: 1.0000E-06 converged? no Max step 1.3162E-01 Target: 1.8000E-03 converged? no component 82 RMS step 2.3952E-02 Target: 1.2000E-03 converged? no Max grad 5.3208E-04 Target: 4.5000E-04 converged? no component 62 RMS grad 1.5242E-04 Target: 3.0000E-04 converged? yes Predicted step length 6.269E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 22.0 Ttot: 2297.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234543739E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 95 Energy 5.0700E-05 Target: 1.0000E-06 converged? no Max step 2.8947E-01 Target: 1.8000E-03 converged? no component 82 RMS step 5.1031E-02 Target: 1.2000E-03 converged? no Max grad 6.7853E-04 Target: 4.5000E-04 converged? no component 10 RMS grad 1.7657E-04 Target: 3.0000E-04 converged? yes Predicted step length 8.543E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 22.6 Ttot: 2320.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234543783E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 96 Energy 4.4528E-05 Target: 1.0000E-06 converged? no Max step 2.9033E-01 Target: 1.8000E-03 converged? no component 82 RMS step 5.1031E-02 Target: 1.2000E-03 converged? no Max grad 1.3956E-03 Target: 4.5000E-04 converged? no component 23 RMS grad 2.8822E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.741E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 25.3 Ttot: 2345.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234543862E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 97 Energy 7.8696E-05 Target: 1.0000E-06 converged? no Max step 1.0357E-01 Target: 1.8000E-03 converged? no component 82 RMS step 1.7772E-02 Target: 1.2000E-03 converged? no Max grad 2.6810E-04 Target: 4.5000E-04 converged? yes component 72 RMS grad 1.0416E-04 Target: 3.0000E-04 converged? yes Predicted step length 8.005E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 21.1 Ttot: 2366.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234543912E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 98 Energy 5.0352E-05 Target: 1.0000E-06 converged? no Max step 3.7162E-02 Target: 1.8000E-03 converged? no component 82 RMS step 8.1704E-03 Target: 1.2000E-03 converged? no Max grad 3.3210E-04 Target: 4.5000E-04 converged? yes component 62 RMS grad 9.7047E-05 Target: 3.0000E-04 converged? yes Predicted step length 8.279E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 21.0 Ttot: 2387.8 == eandg Spin: 0.00000000 Energy calculation finished, energy: -2.234543962E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 99 Energy 4.9227E-05 Target: 1.0000E-06 converged? no Max step 4.3197E-02 Target: 1.8000E-03 converged? no component 82 RMS step 8.4498E-03 Target: 1.2000E-03 converged? no Max grad 2.9986E-04 Target: 4.5000E-04 converged? yes component 23 RMS grad 9.9690E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.776E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 20.2 Ttot: 2408.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234544028E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 100 Energy 6.6439E-05 Target: 1.0000E-06 converged? no Max step 8.4740E-02 Target: 1.8000E-03 converged? no component 92 RMS step 1.8127E-02 Target: 1.2000E-03 converged? no Max grad 2.6432E-04 Target: 4.5000E-04 converged? yes component 23 RMS grad 1.1262E-04 Target: 3.0000E-04 converged? yes Predicted step length 4.179E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 22.8 Ttot: 2430.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234544049E+03 Testing convergence in cycle 101 Energy 2.0984E-05 Target: 1.0000E-06 converged? no Max step 2.2170E-01 Target: 1.8000E-03 converged? no component 82 RMS step 4.2652E-02 Target: 1.2000E-03 converged? no Max grad 1.1982E-03 Target: 4.5000E-04 converged? no component 34 RMS grad 4.5330E-04 Target: 3.0000E-04 converged? no Predicted step length 2.222E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 24.3 Ttot: 2455.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234544110E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 102 Energy 6.0960E-05 Target: 1.0000E-06 converged? no Max step 1.2853E-01 Target: 1.8000E-03 converged? no component 82 RMS step 2.2680E-02 Target: 1.2000E-03 converged? no Max grad 3.0179E-04 Target: 4.5000E-04 converged? yes component 62 RMS grad 8.4881E-05 Target: 3.0000E-04 converged? yes Predicted step length 6.447E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 21.3 Ttot: 2476.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234544119E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 103 Energy 8.6080E-06 Target: 1.0000E-06 converged? no Max step 3.0528E-02 Target: 1.8000E-03 converged? no component 82 RMS step 6.5798E-03 Target: 1.2000E-03 converged? no Max grad 1.8753E-04 Target: 4.5000E-04 converged? yes component 62 RMS grad 6.1859E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.885E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 20.1 Ttot: 2496.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234544116E+03 Rejecting step, energy 2.230E-06 higher Trust radius 9.424E-02 dl-find/turbomole/=============================== Tstep: 21.0 Ttot: 2517.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234544121E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 105 Energy 2.0650E-06 Target: 1.0000E-06 converged? no Max step 4.4672E-02 Target: 1.8000E-03 converged? no component 92 RMS step 9.6182E-03 Target: 1.2000E-03 converged? no Max grad 1.5517E-04 Target: 4.5000E-04 converged? yes component 42 RMS grad 5.8642E-05 Target: 3.0000E-04 converged? yes Predicted step length 3.686E-01 Trust radius 1.885E-01 dl-find/turbomole/=============================== Tstep: 20.3 Ttot: 2537.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234544119E+03 Rejecting step, energy 1.807E-06 higher Trust radius 9.424E-02 dl-find/turbomole/=============================== Tstep: 21.8 Ttot: 2559.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234544128E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 107 Energy 7.8320E-06 Target: 1.0000E-06 converged? no Max step 4.2502E-02 Target: 1.8000E-03 converged? no component 92 RMS step 9.6182E-03 Target: 1.2000E-03 converged? no Max grad 1.2108E-04 Target: 4.5000E-04 converged? yes component 42 RMS grad 5.0179E-05 Target: 3.0000E-04 converged? yes Predicted step length 3.444E-01 Trust radius 1.885E-01 dl-find/turbomole/=============================== Tstep: 20.4 Ttot: 2580.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234544040E+03 Rejecting step, energy 8.856E-05 higher Trust radius 9.424E-02 dl-find/turbomole/=============================== Tstep: 20.8 Ttot: 2600.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234544118E+03 Rejecting step, energy 1.080E-05 higher Trust radius 4.712E-02 dl-find/turbomole/=============================== Tstep: 19.0 Ttot: 2619.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234544126E+03 Rejecting step, energy 2.891E-06 higher Trust radius 2.356E-02 dl-find/turbomole/=============================== Tstep: 17.7 Ttot: 2637.5 == eandg Spin: 0.00000000 Energy calculation finished, energy: -2.234544123E+03 Rejecting step, energy 5.578E-06 higher Trust radius 1.178E-02 dl-find/turbomole/=============================== Tstep: 16.2 Ttot: 2653.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234544129E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 112 Energy 6.7500E-07 Target: 1.0000E-06 converged? yes Max step 5.4653E-03 Target: 1.8000E-03 converged? no component 92 RMS step 1.2023E-03 Target: 1.2000E-03 converged? no Max grad 1.1797E-04 Target: 4.5000E-04 converged? yes component 92 RMS grad 4.9390E-05 Target: 3.0000E-04 converged? yes Predicted step length 5.613E-01 Trust radius 2.356E-02 dl-find/turbomole/=============================== Tstep: 15.0 Ttot: 2668.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234544128E+03 Rejecting step, energy 1.311E-06 higher Trust radius 1.178E-02 dl-find/turbomole/=============================== Tstep: 14.6 Ttot: 2683.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234544130E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 114 Energy 5.0800E-07 Target: 1.0000E-06 converged? yes Max step 5.5208E-03 Target: 1.8000E-03 converged? no component 92 RMS step 1.2023E-03 Target: 1.2000E-03 converged? no Max grad 1.1617E-04 Target: 4.5000E-04 converged? yes component 92 RMS grad 4.8985E-05 Target: 3.0000E-04 converged? yes Predicted step length 3.055E-01 Trust radius 2.356E-02 dl-find/turbomole/=============================== Tstep: 14.8 Ttot: 2698.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234544131E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 115 Energy 1.6920E-06 Target: 1.0000E-06 converged? no Max step 1.5841E-02 Target: 1.8000E-03 converged? no component 92 RMS step 2.4045E-03 Target: 1.2000E-03 converged? no Max grad 1.0764E-04 Target: 4.5000E-04 converged? yes component 92 RMS grad 4.7370E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.986E-01 Trust radius 4.712E-02 dl-find/turbomole/=============================== Tstep: 18.2 Ttot: 2716.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234544062E+03 Rejecting step, energy 6.910E-05 higher Trust radius 2.356E-02 dl-find/turbomole/=============================== Tstep: 18.6 Ttot: 2734.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234544056E+03 Rejecting step, energy 7.578E-05 higher Trust radius 1.178E-02 dl-find/turbomole/=============================== Tstep: 17.5 Ttot: 2752.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234544144E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 118 Energy 1.2152E-05 Target: 1.0000E-06 converged? no Max step 7.3004E-03 Target: 1.8000E-03 converged? no component 92 RMS step 1.2023E-03 Target: 1.2000E-03 converged? no Max grad 1.0442E-04 Target: 4.5000E-04 converged? yes component 92 RMS grad 4.4054E-05 Target: 3.0000E-04 converged? yes Predicted step length 4.034E-01 Trust radius 2.356E-02 dl-find/turbomole/=============================== Tstep: 16.3 Ttot: 2768.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234544053E+03 Rejecting step, energy 9.045E-05 higher Trust radius 1.178E-02 dl-find/turbomole/=============================== Tstep: 17.3 Ttot: 2786.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234544054E+03 Rejecting step, energy 8.929E-05 higher Trust radius 5.890E-03 dl-find/turbomole/=============================== Tstep: 16.1 Ttot: 2802.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234544144E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 121 Energy 7.5800E-07 Target: 1.0000E-06 converged? yes Max step 3.8802E-03 Target: 1.8000E-03 converged? no component 92 RMS step 6.0114E-04 Target: 1.2000E-03 converged? yes Max grad 1.0283E-04 Target: 4.5000E-04 converged? yes component 92 RMS grad 4.3280E-05 Target: 3.0000E-04 converged? yes Predicted step length 4.953E-01 Trust radius 1.178E-02 dl-find/turbomole/=============================== Tstep: 17.1 Ttot: 2819.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234544054E+03 Rejecting step, energy 8.991E-05 higher Trust radius 5.890E-03 dl-find/turbomole/=============================== Tstep: 17.3 Ttot: 2836.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234544135E+03 Rejecting step, energy 8.890E-06 higher Trust radius 2.945E-03 dl-find/turbomole/=============================== Tstep: 14.8 Ttot: 2851.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.234544144E+03 Testing convergence in cycle 124 Energy 1.9700E-07 Target: 1.0000E-06 converged? yes Max step 1.5459E-03 Target: 1.8000E-03 converged? yes component 92 RMS step 3.0057E-04 Target: 1.2000E-03 converged? yes Max grad 1.0271E-04 Target: 4.5000E-04 converged? yes component 92 RMS grad 4.2940E-05 Target: 3.0000E-04 converged? yes Convergence reached Optimisation converged ---------------------- Final converged energy: -2234.544144470000 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 ................................ 32 Number of input geometries ..................... 1 Variables to be optimised ...................... 96 No restart information is written This run has not been restarted. Number of energy evaluations on this processor . 124 Number of steps ................................ 124 Number of accepted steps / line searches ....... 109 Timing report ============= Module CPU time Wall clock time Total ................................. 7.915 (100.00%) 2863.704 (100.00%) seconds Energy and Gradient ................... 7.868 ( 99.41%) 2863.656 (100.00%) seconds Step direction ........................ 0.011 ( 0.13%) 0.011 ( 0.00%) seconds Coordinate transformation ............. 0.001 ( 0.01%) 0.001 ( 0.00%) seconds Checkpoint file I/O ................... 0.000 ( 0.00%) 0.000 ( 0.00%) seconds XYZ-file I/O .......................... 0.000 ( 0.00%) 0.000 ( 0.00%) seconds exit 0 write_xyz/======================================= Tstep: 12.5 Ttot: 2863.7 == dl-find/========================================= Tstep: 0.0 Ttot: 2863.7 == dl-find/copy_object/============================= Tstep: 0.0 Ttot: 2863.7 == dl-find/get_number_of_atoms/===================== Tstep: 0.0 Ttot: 2863.7 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 2863.7 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 2863.7 == 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 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 ................................ 32 Number of input geometries ..................... 1 Variables to be optimised ...................... 96 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: 2863.7 == eandg Spin: 0.00000000 Energy calculation finished, energy: -2.234544144E+03 dl-find/turbomole/=============================== Tstep: 39.4 Ttot: 2903.2 == hessian Analytic hessian calculated Hessian eigenvalues: -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00005 0.00011 0.00031 0.00047 0.00059 0.00070 0.00078 0.00093 0.00100 0.00124 0.00156 0.00161 0.00173 0.00199 0.00279 0.00299 0.00322 0.00359 0.00385 0.00412 0.00427 0.00480 0.00515 0.00539 0.00677 0.00691 0.00777 0.00784 0.00791 0.00862 0.00909 0.00991 0.01076 0.01129 0.01135 0.01374 0.01463 0.01512 0.01530 0.01818 0.01991 0.02160 0.02274 0.02395 0.02464 0.02684 0.02871 0.02999 0.03107 0.03156 0.03253 0.03484 0.03846 0.04094 0.04103 0.04160 0.04292 0.04903 0.05179 0.05388 0.05443 0.05715 0.05855 0.06152 0.06386 0.06488 0.06971 0.07113 0.07445 0.07940 0.08017 0.08396 0.08505 0.08827 0.09338 0.09476 0.09977 0.10634 0.10821 0.11031 0.11469 0.39769 0.40270 0.40285 0.40414 0.40417 0.40672 0.40841 0.40890 Testing convergence in cycle 1 Max grad 1.0211E-04 Target: 4.5000E-04 converged? yes component 92 RMS grad 4.2778E-05 Target: 3.0000E-04 converged? yes Convergence reached Projecting out translational and rotational modes Number of translational/rotational modes: 6 Thermochemical analysis Mode Eigenvalue Frequency Vib.T.(K) ZPE (H) Vib. Ene.(H) - T*S (H) 1 0.0000118766 17.715 25.488 0.0000403586 0.0007403671 -0.0016572063 2 0.0000471265 35.289 50.773 0.0000803938 0.0007403671 -0.0016572063 3 0.0001069201 53.154 76.476 0.0001210932 0.0007403671 -0.0016572063 4 0.0003050438 89.781 129.175 0.0002045366 0.0007403671 -0.0016572063 5 0.0004676527 111.164 159.941 0.0002532513 0.0007191892 -0.0015587723 6 0.0005944468 125.332 180.324 0.0002855265 0.0006929503 -0.0014478140 7 0.0007013287 136.134 195.866 0.0003101350 0.0006734183 -0.0013717930 8 0.0007759673 143.194 206.025 0.0003262208 0.0006608711 -0.0013255085 9 0.0009321118 156.942 225.804 0.0003575394 0.0006369383 -0.0012420781 10 0.0009991865 162.490 233.787 0.0003701802 0.0006274632 -0.0012106370 11 0.0012361898 180.737 260.040 0.0004117490 0.0005970467 -0.0011150433 12 0.0015644445 203.322 292.535 0.0004632016 0.0005609545 -0.0010107497 13 0.0016108478 206.315 296.842 0.0004700209 0.0005562986 -0.0009979295 14 0.0017263554 213.584 307.300 0.0004865809 0.0005451155 -0.0009676769 15 0.0019887310 229.241 329.827 0.0005222494 0.0005216155 -0.0009064405 16 0.0027892403 271.486 390.608 0.0006184903 0.0004621228 -0.0007636925 17 0.0029865727 280.925 404.189 0.0006399949 0.0004495910 -0.0007355797 18 0.0032183839 291.624 419.582 0.0006643683 0.0004357155 -0.0007051588 19 0.0035912648 308.055 443.222 0.0007018005 0.0004150738 -0.0006611987 20 0.0038493852 318.933 458.874 0.0007265837 0.0004018452 -0.0006337944 21 0.0041183561 329.888 474.635 0.0007515397 0.0003888707 -0.0006074683 22 0.0042739160 336.060 483.516 0.0007656018 0.0003817110 -0.0005931660 23 0.0048024466 356.234 512.541 0.0008115611 0.0003590568 -0.0005489183 24 0.0051543388 369.055 530.987 0.0008407685 0.0003452418 -0.0005226524 25 0.0053880973 377.331 542.894 0.0008596223 0.0003365591 -0.0005064097 26 0.0067723478 423.033 608.650 0.0009637393 0.0002918124 -0.0004257448 27 0.0069138039 427.428 614.973 0.0009737523 0.0002877855 -0.0004187225 28 0.0077696249 453.111 651.925 0.0010322621 0.0002651811 -0.0003799863 29 0.0078396618 455.148 654.857 0.0010369042 0.0002634542 -0.0003770734 30 0.0079138837 457.298 657.949 0.0010418010 0.0002616428 -0.0003740250 31 0.0086153604 477.135 686.490 0.0010869928 0.0002454213 -0.0003470383 32 0.0090874865 490.034 705.050 0.0011163795 0.0002353419 -0.0003305466 33 0.0099138070 511.829 736.407 0.0011660312 0.0002191206 -0.0003044384 34 0.0107573043 533.158 767.096 0.0012146235 0.0002041920 -0.0002808693 35 0.0112855877 546.093 785.706 0.0012440907 0.0001955772 -0.0002674633 36 0.0113478989 547.598 787.872 0.0012475205 0.0001945954 -0.0002659445 37 0.0137401249 602.559 866.948 0.0013727305 0.0001615909 -0.0002159244 38 0.0146334832 621.839 894.688 0.0014166541 0.0001512468 -0.0002006544 39 0.0151225977 632.146 909.517 0.0014401348 0.0001459625 -0.0001929273 40 0.0153012818 635.870 914.875 0.0014486179 0.0001440943 -0.0001902073 41 0.0181836619 693.178 997.329 0.0015791763 0.0001179231 -0.0001527487 42 0.0199086456 725.312 1043.563 0.0016523834 0.0001052056 -0.0001349784 43 0.0215981989 755.463 1086.942 0.0017210707 0.0000944216 -0.0001201312 44 0.0227430235 775.226 1115.377 0.0017660950 0.0000879117 -0.0001112676 45 0.0239488579 795.512 1144.564 0.0018123095 0.0000816605 -0.0001028268 46 0.0246363811 806.850 1160.877 0.0018381393 0.0000783475 -0.0000983818 47 0.0268407841 842.174 1211.701 0.0019186137 0.0000688049 -0.0000856891 48 0.0287135005 871.059 1253.259 0.0019844174 0.0000618154 -0.0000764985 49 0.0299888007 890.192 1280.788 0.0020280072 0.0000575557 -0.0000709422 50 0.0310726136 906.136 1303.727 0.0020643287 0.0000542172 -0.0000666119 51 0.0315626351 913.253 1313.967 0.0020805424 0.0000527861 -0.0000647622 52 0.0325340511 927.200 1334.034 0.0021123167 0.0000500836 -0.0000612803 53 0.0348417715 959.521 1380.536 0.0021859492 0.0000443117 -0.0000538925 54 0.0384575847 1008.081 1450.403 0.0022965767 0.0000368047 -0.0000443870 55 0.0409437706 1040.155 1496.551 0.0023696482 0.0000325240 -0.0000390215 56 0.0410320478 1041.276 1498.164 0.0023722014 0.0000323833 -0.0000388459 57 0.0416005863 1048.465 1508.507 0.0023885794 0.0000314945 -0.0000377374 58 0.0429203812 1064.967 1532.250 0.0024261729 0.0000295413 -0.0000353076 59 0.0490293495 1138.236 1637.668 0.0025930926 0.0000221786 -0.0000262328 60 0.0517894061 1169.835 1683.132 0.0026650810 0.0000195771 -0.0000230602 61 0.0538754461 1193.163 1716.695 0.0027182249 0.0000178471 -0.0000209609 62 0.0544286468 1199.273 1725.486 0.0027321449 0.0000174188 -0.0000204425 63 0.0571463514 1228.849 1768.040 0.0027995241 0.0000154815 -0.0000181048 64 0.0585548795 1243.901 1789.696 0.0028338150 0.0000145770 -0.0000170173 65 0.0615232110 1275.040 1834.498 0.0029047546 0.0000128645 -0.0000149659 66 0.0638559547 1298.988 1868.953 0.0029593113 0.0000116813 -0.0000135545 67 0.0648793689 1309.356 1883.870 0.0029829314 0.0000112023 -0.0000129845 68 0.0697146502 1357.270 1952.809 0.0030920890 0.0000092246 -0.0000106407 69 0.0711315107 1370.993 1972.553 0.0031233523 0.0000087236 -0.0000100494 70 0.0744463192 1402.574 2017.992 0.0031952995 0.0000076687 -0.0000088080 71 0.0793953657 1448.444 2083.988 0.0032997993 0.0000063541 -0.0000072683 72 0.0801726017 1455.517 2094.164 0.0033159116 0.0000061720 -0.0000070557 73 0.0839575760 1489.478 2143.027 0.0033932816 0.0000053659 -0.0000061168 74 0.0850514567 1499.150 2156.943 0.0034153155 0.0000051558 -0.0000058726 75 0.0882738067 1527.285 2197.423 0.0034794122 0.0000045891 -0.0000052154 76 0.0933786174 1570.826 2260.068 0.0035786042 0.0000038299 -0.0000043382 77 0.0947622202 1582.420 2276.750 0.0036050191 0.0000036494 -0.0000041302 78 0.0997689241 1623.686 2336.121 0.0036990278 0.0000030720 -0.0000034664 79 0.1063353956 1676.267 2411.774 0.0038188173 0.0000024643 -0.0000027708 80 0.1082084223 1690.966 2432.922 0.0038523034 0.0000023167 -0.0000026023 81 0.1103058535 1707.275 2456.388 0.0038894593 0.0000021630 -0.0000024271 82 0.1146887375 1740.863 2504.714 0.0039659784 0.0000018773 -0.0000021021 83 0.3976910989 3241.733 4664.130 0.0073852107 0.0000000026 -0.0000000028 84 0.4026986255 3262.078 4693.402 0.0074315607 0.0000000024 -0.0000000025 85 0.4028489904 3262.687 4694.279 0.0074329480 0.0000000024 -0.0000000025 86 0.4041366045 3267.897 4701.775 0.0074448174 0.0000000023 -0.0000000025 87 0.4041748069 3268.052 4701.997 0.0074451692 0.0000000023 -0.0000000025 88 0.4067200623 3278.326 4716.779 0.0074685751 0.0000000022 -0.0000000024 89 0.4084072320 3285.118 4726.552 0.0074840497 0.0000000022 -0.0000000023 90 0.4088992181 3287.096 4729.398 0.0074885562 0.0000000021 -0.0000000023 total 0.2039755678 0.0183294018 -0.0322783904 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 ......................... 0.203976 535.538 127.997 64410.4 H_trans ..................... 0.002375 6.236 1.490 750.0 H_rot ....................... 0.001425 3.742 0.894 450.0 H_vib ....................... 0.018329 48.124 11.502 5788.0 H_total ..................... 0.022130 58.101 13.887 6988.0 S_trans*T ................... 0.020813 54.644 13.060 6572.2 S_rot*T ..................... 0.016667 43.758 10.459 5262.9 S_vib*T ..................... 0.032278 84.747 20.255 10192.7 S_total*T ................... 0.069758 183.150 43.774 22027.8 H(T) ........................ 0.226105 593.639 141.883 71398.4 S(T)*T ...................... 0.069758 183.150 43.774 22027.8 G(T) ........................ 0.156347 410.489 98.109 49370.5 Total free energy G (electronic energy+ZPE+RRHO): -2234.387797 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 ................... 0.017769 46.653 11.150 5611.1 S_total*T ................... 0.066714 175.159 41.864 21066.7 S(T)*T ...................... 0.066714 175.159 41.864 21066.7 G(T) ........................ 0.159391 418.480 100.019 50331.6 Total free energy G (electronic energy+ZPE+RRHO): -2234.384754 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 ................................ 32 Number of input geometries ..................... 1 Variables to be optimised ...................... 96 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 ................................. 0.179 (100.00%) 972.226 (100.00%) seconds Energy and Gradient ................... 0.009 ( 5.05%) 39.436 ( 4.06%) seconds Step direction ........................ 0.000 ( 0.00%) 0.000 ( 0.00%) seconds Coordinate transformation ............. 0.000 ( 0.21%) 0.000 ( 0.00%) seconds Checkpoint file I/O ................... 0.000 ( 0.00%) 0.000 ( 0.00%) seconds XYZ-file I/O .......................... 0.000 ( 0.02%) 0.000 ( 0.00%) seconds exit 0 Timing Analysis by Executable aoforce [ 1] 932.578 24.3% rdgrad [ 125] 693.439 18.1% ridft [ 125] 2200.001 57.4% define [ 2] 0.392 0.0% ChemShell 9.538 0.2% Total 3835.948 Timing Analysis by Module module # calls time time (exc) percent write_xyz [ 1] 0.000 0.000 0.0% dl-find [ 2] 3835.933 0.470 0.0% turbomole [ 126] 3835.462 3832.742 99.9% set_matrix_element [ 753437] 2.688 2.688 0.1% get_number_of_bqs [ 128] 0.002 0.002 0.0% get_atom_entry [ 4032] 0.024 0.024 0.0% set_matrix_size [ 255] 0.004 0.004 0.0% get_number_of_atoms [ 128] 0.002 0.002 0.0% copy_object [ 2] 0.000 0.000 0.0% read_xyz [ 1] 0.000 0.000 0.0% Other 0.014 0.0% Total 3835.948 ChemShell exiting code 0 ### Cleaning up files ... removing unnecessary scratch files ... ### Compressing results and copying back result archive ... Creating tgz-file '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/4_Li4/st_st161905.18120344.tgz' ... st_st161905.18120344/ st_st161905.18120344/qts_hessian_rs.txt st_st161905.18120344/qts_reactant.txt st_st161905.18120344/vibmode_0096_mov.xyz st_st161905.18120344/vibmode_0095_mov.xyz st_st161905.18120344/vibmode_0094_mov.xyz st_st161905.18120344/vibmode_0093_mov.xyz st_st161905.18120344/vibmode_0092_mov.xyz st_st161905.18120344/vibmode_0091_mov.xyz st_st161905.18120344/vibmode_0090_mov.xyz st_st161905.18120344/vibmode_0089_mov.xyz st_st161905.18120344/vibmode_0088_mov.xyz st_st161905.18120344/vibmode_0087_mov.xyz st_st161905.18120344/vibmode_0086_mov.xyz st_st161905.18120344/vibmode_0085_mov.xyz st_st161905.18120344/vibmode_0084_mov.xyz st_st161905.18120344/vibmode_0083_mov.xyz st_st161905.18120344/vibmode_0082_mov.xyz st_st161905.18120344/vibmode_0081_mov.xyz st_st161905.18120344/vibmode_0080_mov.xyz st_st161905.18120344/vibmode_0079_mov.xyz st_st161905.18120344/vibmode_0078_mov.xyz st_st161905.18120344/vibmode_0077_mov.xyz st_st161905.18120344/vibmode_0076_mov.xyz st_st161905.18120344/vibmode_0075_mov.xyz st_st161905.18120344/vibmode_0074_mov.xyz st_st161905.18120344/vibmode_0073_mov.xyz st_st161905.18120344/vibmode_0072_mov.xyz st_st161905.18120344/vibmode_0071_mov.xyz st_st161905.18120344/vibmode_0070_mov.xyz st_st161905.18120344/vibmode_0069_mov.xyz st_st161905.18120344/vibmode_0068_mov.xyz st_st161905.18120344/vibmode_0067_mov.xyz st_st161905.18120344/vibmode_0066_mov.xyz st_st161905.18120344/vibmode_0065_mov.xyz st_st161905.18120344/vibmode_0064_mov.xyz st_st161905.18120344/vibmode_0063_mov.xyz st_st161905.18120344/vibmode_0062_mov.xyz st_st161905.18120344/vibmode_0061_mov.xyz st_st161905.18120344/vibmode_0060_mov.xyz st_st161905.18120344/vibmode_0059_mov.xyz st_st161905.18120344/vibmode_0058_mov.xyz st_st161905.18120344/vibmode_0057_mov.xyz st_st161905.18120344/vibmode_0056_mov.xyz st_st161905.18120344/vibmode_0055_mov.xyz st_st161905.18120344/vibmode_0054_mov.xyz st_st161905.18120344/vibmode_0053_mov.xyz st_st161905.18120344/vibmode_0052_mov.xyz st_st161905.18120344/vibmode_0051_mov.xyz st_st161905.18120344/vibmode_0050_mov.xyz st_st161905.18120344/vibmode_0049_mov.xyz st_st161905.18120344/vibmode_0048_mov.xyz st_st161905.18120344/vibmode_0047_mov.xyz st_st161905.18120344/vibmode_0046_mov.xyz st_st161905.18120344/vibmode_0045_mov.xyz st_st161905.18120344/vibmode_0044_mov.xyz st_st161905.18120344/vibmode_0043_mov.xyz st_st161905.18120344/vibmode_0042_mov.xyz st_st161905.18120344/vibmode_0041_mov.xyz st_st161905.18120344/vibmode_0040_mov.xyz st_st161905.18120344/vibmode_0039_mov.xyz st_st161905.18120344/vibmode_0038_mov.xyz st_st161905.18120344/vibmode_0037_mov.xyz st_st161905.18120344/vibmode_0036_mov.xyz st_st161905.18120344/vibmode_0035_mov.xyz st_st161905.18120344/vibmode_0034_mov.xyz st_st161905.18120344/vibmode_0033_mov.xyz st_st161905.18120344/vibmode_0032_mov.xyz st_st161905.18120344/vibmode_0031_mov.xyz st_st161905.18120344/vibmode_0030_mov.xyz st_st161905.18120344/vibmode_0029_mov.xyz st_st161905.18120344/vibmode_0028_mov.xyz st_st161905.18120344/vibmode_0027_mov.xyz st_st161905.18120344/vibmode_0026_mov.xyz st_st161905.18120344/vibmode_0025_mov.xyz st_st161905.18120344/vibmode_0024_mov.xyz st_st161905.18120344/vibmode_0023_mov.xyz st_st161905.18120344/vibmode_0022_mov.xyz st_st161905.18120344/vibmode_0021_mov.xyz st_st161905.18120344/vibmode_0020_mov.xyz st_st161905.18120344/vibmode_0019_mov.xyz st_st161905.18120344/vibmode_0018_mov.xyz st_st161905.18120344/vibmode_0017_mov.xyz st_st161905.18120344/vibmode_0016_mov.xyz st_st161905.18120344/vibmode_0015_mov.xyz st_st161905.18120344/vibmode_0014_mov.xyz st_st161905.18120344/vibmode_0013_mov.xyz st_st161905.18120344/vibmode_0012_mov.xyz st_st161905.18120344/vibmode_0011_mov.xyz st_st161905.18120344/vibmode_0010_mov.xyz st_st161905.18120344/vibmode_0009_mov.xyz st_st161905.18120344/vibmode_0008_mov.xyz st_st161905.18120344/vibmode_0007_mov.xyz st_st161905.18120344/vibmode_0006_mov.xyz st_st161905.18120344/vibmode_0005_mov.xyz st_st161905.18120344/vibmode_0004_mov.xyz st_st161905.18120344/vibmode_0003_mov.xyz st_st161905.18120344/vibmode_0002_mov.xyz st_st161905.18120344/vibmode_0001_mov.xyz st_st161905.18120344/vibspectrum st_st161905.18120344/vib_normal_modes st_st161905.18120344/hessian st_st161905.18120344/dipgrad st_st161905.18120344/amat.tmp st_st161905.18120344/a3mat.tmp st_st161905.18120344/a2mat.tmp st_st161905.18120344/aoforce.log st_st161905.18120344/control st_st161905.18120344/control.dbg st_st161905.18120344/dl-find.result st_st161905.18120344/gradient st_st161905.18120344/energy st_st161905.18120344/geom_opt.xyz st_st161905.18120344/dl-find.gradient st_st161905.18120344/dl-find.energy st_st161905.18120344/dl-find.coo st_st161905.18120344/geom_opt.c st_st161905.18120344/rdgrad.log st_st161905.18120344/out.ccf st_st161905.18120344/cosmo_transfer.tmp st_st161905.18120344/statistics st_st161905.18120344/ridft.log st_st161905.18120344/auxbasis st_st161905.18120344/beta st_st161905.18120344/alpha st_st161905.18120344/basis st_st161905.18120344/define.log st_st161905.18120344/script st_st161905.18120344/point_charges st_st161905.18120344/coord.save st_st161905.18120344/coord st_st161905.18120344/path_force.xyz st_st161905.18120344/path_active.xyz st_st161905.18120344/path.xyz st_st161905.18120344/geom_ini.c st_st161905.18120344/chemsh.err st_st161905.18120344/opt.out st_st161905.18120344/opt.err st_st161905.18120344/opt.chm st_st161905.18120344/crest_best.xyz st_st161905.18120344/chemshell_job.sh ### Cleanup of /tmp/st_st161905.18120344 is done by SYSTEM automatically END_TIME = 2025-07-15 13:54:16 ======================== JOB EFFICIENCY REPORT ======================== Job ID: 18120344 Cluster: justus2 User/Group: st_st161905/st_us-031100 State: COMPLETED (exit code 0) Nodes: 1 Cores per node: 24 CPU Utilized: 23:53:21 CPU Efficiency: 93.05% of 1-01:40:24 core-walltime Job Wall-clock time: 01:04:11 Memory Utilized: 3.72 GB Memory Efficiency: 7.22% of 51.56 GB