### Setting up shell environment ... ### Printing basic job infos to stdout ... START_TIME = 2025-07-25 23:09:39 HOSTNAME = n0426 JOB USER = st_st161905 JOB NAME = opt JOB ID = 18230618 Submit directory = /lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/carbon/6_Li6 Number of CPUs = 24 Number of nodes = 1 ### Creating RUN directory on local disc and changing to it ... runDIR = /tmp/st_st161905.18230618 Basename of runDIR = st_st161905.18230618 Dirname of runDIR = /tmp Tar archive name = st_st161905.18230618 ### 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_st161905.18230618 (/tmp/st_st161905.18230618=/tmp/st_st161905.18230618) TURBOMOLE_MODE = compute PARA_ARCH = SMP PARNODES = 24 ### Copying input files for job (if required): '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/carbon/6_Li6/chemshell_job.sh' -> '/tmp/st_st161905.18230618/chemshell_job.sh' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/carbon/6_Li6/crest_best.xyz' -> '/tmp/st_st161905.18230618/crest_best.xyz' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/carbon/6_Li6/opt.chm' -> '/tmp/st_st161905.18230618/opt.chm' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/carbon/6_Li6/opt.err' -> '/tmp/st_st161905.18230618/opt.err' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/carbon/6_Li6/opt.out' -> '/tmp/st_st161905.18230618/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 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 ................................ 34 Number of input geometries ..................... 1 Variables to be optimised ...................... 102 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: -2.249698029E+03 Testing convergence in cycle 1 Max grad 4.7521E-03 Target: 4.5000E-04 converged? no component 41 RMS grad 1.2937E-03 Target: 3.0000E-04 converged? no Predicted step length 2.000E-02 Trust radius 1.000E-01 dl-find/turbomole/=============================== Tstep: 40.8 Ttot: 40.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249698285E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 2 Energy 2.5570E-04 Target: 1.0000E-06 converged? no Max step 7.2744E-03 Target: 1.8000E-03 converged? no component 41 RMS step 1.9803E-03 Target: 1.2000E-03 converged? no Max grad 4.3728E-03 Target: 4.5000E-04 converged? no component 41 RMS grad 1.1510E-03 Target: 3.0000E-04 converged? no Predicted step length 2.471E-01 Trust radius 2.000E-01 dl-find/turbomole/=============================== Tstep: 20.7 Ttot: 61.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249699957E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 3 Energy 1.6723E-03 Target: 1.0000E-06 converged? no Max step 7.5280E-02 Target: 1.8000E-03 converged? no component 41 RMS step 1.9803E-02 Target: 1.2000E-03 converged? no Max grad 2.0841E-03 Target: 4.5000E-04 converged? no component 93 RMS grad 8.2463E-04 Target: 3.0000E-04 converged? no Predicted step length 2.191E-01 Trust radius 4.000E-01 dl-find/turbomole/=============================== Tstep: 26.7 Ttot: 88.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249701000E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 4 Energy 1.0434E-03 Target: 1.0000E-06 converged? no Max step 6.4441E-02 Target: 1.8000E-03 converged? no component 93 RMS step 2.1697E-02 Target: 1.2000E-03 converged? no Max grad 2.1316E-03 Target: 4.5000E-04 converged? no component 58 RMS grad 7.3153E-04 Target: 3.0000E-04 converged? no Predicted step length 4.368E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 26.7 Ttot: 114.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249700563E+03 Rejecting step, energy 4.377E-04 higher Trust radius 2.184E-01 dl-find/turbomole/=============================== Tstep: 25.2 Ttot: 140.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249701379E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 6 Energy 3.7895E-04 Target: 1.0000E-06 converged? no Max step 6.5666E-02 Target: 1.8000E-03 converged? no component 94 RMS step 2.1627E-02 Target: 1.2000E-03 converged? no Max grad 8.9739E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 1.8799E-03 Target: 3.0000E-04 converged? no Predicted step length 1.525E-01 Trust radius 4.368E-01 dl-find/turbomole/=============================== Tstep: 24.5 Ttot: 164.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249702395E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 7 Energy 1.0160E-03 Target: 1.0000E-06 converged? no Max step 4.5584E-02 Target: 1.8000E-03 converged? no component 94 RMS step 1.5100E-02 Target: 1.2000E-03 converged? no Max grad 3.1025E-03 Target: 4.5000E-04 converged? no component 59 RMS grad 7.3931E-04 Target: 3.0000E-04 converged? no Predicted step length 1.123E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 26.0 Ttot: 190.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249702725E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 8 Energy 3.2964E-04 Target: 1.0000E-06 converged? no Max step 3.8320E-02 Target: 1.8000E-03 converged? no component 94 RMS step 1.1116E-02 Target: 1.2000E-03 converged? no Max grad 1.6478E-03 Target: 4.5000E-04 converged? no component 60 RMS grad 4.9755E-04 Target: 3.0000E-04 converged? no Predicted step length 1.379E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 24.3 Ttot: 214.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249702936E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 9 Energy 2.1094E-04 Target: 1.0000E-06 converged? no Max step 5.1408E-02 Target: 1.8000E-03 converged? no component 94 RMS step 1.3658E-02 Target: 1.2000E-03 converged? no Max grad 1.7685E-03 Target: 4.5000E-04 converged? no component 60 RMS grad 5.2781E-04 Target: 3.0000E-04 converged? no Predicted step length 2.291E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 24.4 Ttot: 239.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249703008E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 10 Energy 7.1761E-05 Target: 1.0000E-06 converged? no Max step 9.1509E-02 Target: 1.8000E-03 converged? no component 94 RMS step 2.2683E-02 Target: 1.2000E-03 converged? no Max grad 9.0679E-03 Target: 4.5000E-04 converged? no component 70 RMS grad 1.6765E-03 Target: 3.0000E-04 converged? no Predicted step length 4.092E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 22.8 Ttot: 262.0 == eandg Spin: 0.00000000 Energy calculation finished, energy: -2.249703349E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 11 Energy 3.4149E-04 Target: 1.0000E-06 converged? no Max step 1.9003E-02 Target: 1.8000E-03 converged? no component 70 RMS step 4.0515E-03 Target: 1.2000E-03 converged? no Max grad 1.3292E-03 Target: 4.5000E-04 converged? no component 59 RMS grad 4.4234E-04 Target: 3.0000E-04 converged? no Predicted step length 3.188E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 24.0 Ttot: 286.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249703428E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 12 Energy 7.8813E-05 Target: 1.0000E-06 converged? no Max step 9.6781E-03 Target: 1.8000E-03 converged? no component 37 RMS step 3.1569E-03 Target: 1.2000E-03 converged? no Max grad 8.5706E-04 Target: 4.5000E-04 converged? no component 40 RMS grad 3.0710E-04 Target: 3.0000E-04 converged? no Predicted step length 7.434E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.6 Ttot: 309.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249703517E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 13 Energy 8.9307E-05 Target: 1.0000E-06 converged? no Max step 2.8276E-02 Target: 1.8000E-03 converged? no component 94 RMS step 7.3604E-03 Target: 1.2000E-03 converged? no Max grad 1.0904E-03 Target: 4.5000E-04 converged? no component 70 RMS grad 3.5892E-04 Target: 3.0000E-04 converged? no Predicted step length 1.130E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 22.8 Ttot: 332.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249703657E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 14 Energy 1.3976E-04 Target: 1.0000E-06 converged? no Max step 4.6214E-02 Target: 1.8000E-03 converged? no component 94 RMS step 1.1191E-02 Target: 1.2000E-03 converged? no Max grad 2.2692E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 5.2626E-04 Target: 3.0000E-04 converged? no Predicted step length 2.060E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.0 Ttot: 355.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249703789E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 15 Energy 1.3158E-04 Target: 1.0000E-06 converged? no Max step 8.5241E-02 Target: 1.8000E-03 converged? no component 94 RMS step 2.0392E-02 Target: 1.2000E-03 converged? no Max grad 2.2705E-03 Target: 4.5000E-04 converged? no component 70 RMS grad 5.4976E-04 Target: 3.0000E-04 converged? no Predicted step length 4.100E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 25.8 Ttot: 381.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249703919E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 16 Energy 1.3001E-04 Target: 1.0000E-06 converged? no Max step 1.2467E-02 Target: 1.8000E-03 converged? no component 98 RMS step 4.0592E-03 Target: 1.2000E-03 converged? no Max grad 7.6976E-04 Target: 4.5000E-04 converged? no component 37 RMS grad 2.8565E-04 Target: 3.0000E-04 converged? yes Predicted step length 6.616E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 21.4 Ttot: 402.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249704007E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 17 Energy 8.8860E-05 Target: 1.0000E-06 converged? no Max step 2.0417E-02 Target: 1.8000E-03 converged? no component 98 RMS step 6.5509E-03 Target: 1.2000E-03 converged? no Max grad 1.1875E-03 Target: 4.5000E-04 converged? no component 70 RMS grad 3.2375E-04 Target: 3.0000E-04 converged? no Predicted step length 8.804E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 21.5 Ttot: 424.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249704103E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 18 Energy 9.5289E-05 Target: 1.0000E-06 converged? no Max step 3.1120E-02 Target: 1.8000E-03 converged? no component 98 RMS step 8.7170E-03 Target: 1.2000E-03 converged? no Max grad 1.2111E-03 Target: 4.5000E-04 converged? no component 70 RMS grad 3.1053E-04 Target: 3.0000E-04 converged? no Predicted step length 2.099E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 20.6 Ttot: 444.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249704091E+03 Rejecting step, energy 1.205E-05 higher Trust radius 1.049E-01 dl-find/turbomole/=============================== Tstep: 23.3 Ttot: 468.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249704164E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 20 Energy 6.1636E-05 Target: 1.0000E-06 converged? no Max step 3.7015E-02 Target: 1.8000E-03 converged? no component 98 RMS step 1.0390E-02 Target: 1.2000E-03 converged? no Max grad 2.7601E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 5.9229E-04 Target: 3.0000E-04 converged? no Predicted step length 1.281E-01 Trust radius 2.099E-01 dl-find/turbomole/=============================== Tstep: 21.0 Ttot: 489.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249704248E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 21 Energy 8.3369E-05 Target: 1.0000E-06 converged? no Max step 4.5901E-02 Target: 1.8000E-03 converged? no component 98 RMS step 1.2680E-02 Target: 1.2000E-03 converged? no Max grad 8.3739E-04 Target: 4.5000E-04 converged? no component 65 RMS grad 2.5988E-04 Target: 3.0000E-04 converged? yes Predicted step length 5.783E-02 Trust radius 4.197E-01 dl-find/turbomole/=============================== Tstep: 22.9 Ttot: 511.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249704299E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 22 Energy 5.1030E-05 Target: 1.0000E-06 converged? no Max step 1.7827E-02 Target: 1.8000E-03 converged? no component 98 RMS step 5.7257E-03 Target: 1.2000E-03 converged? no Max grad 6.5899E-04 Target: 4.5000E-04 converged? no component 93 RMS grad 2.0918E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.386E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 21.5 Ttot: 533.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249704402E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 23 Energy 1.0284E-04 Target: 1.0000E-06 converged? no Max step 4.2188E-02 Target: 1.8000E-03 converged? no component 76 RMS step 1.3720E-02 Target: 1.2000E-03 converged? no Max grad 9.3107E-04 Target: 4.5000E-04 converged? no component 70 RMS grad 2.9243E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.595E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 21.1 Ttot: 554.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249704517E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 24 Energy 1.1513E-04 Target: 1.0000E-06 converged? no Max step 4.9658E-02 Target: 1.8000E-03 converged? no component 75 RMS step 1.5796E-02 Target: 1.2000E-03 converged? no Max grad 3.2301E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 5.6365E-04 Target: 3.0000E-04 converged? no Predicted step length 1.402E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 21.2 Ttot: 575.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249704629E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 25 Energy 1.1186E-04 Target: 1.0000E-06 converged? no Max step 4.4143E-02 Target: 1.8000E-03 converged? no component 75 RMS step 1.3887E-02 Target: 1.2000E-03 converged? no Max grad 9.2938E-04 Target: 4.5000E-04 converged? no component 65 RMS grad 2.7179E-04 Target: 3.0000E-04 converged? yes Predicted step length 6.649E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 21.0 Ttot: 596.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249704706E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 26 Energy 7.7166E-05 Target: 1.0000E-06 converged? no Max step 2.1193E-02 Target: 1.8000E-03 converged? no component 75 RMS step 6.5838E-03 Target: 1.2000E-03 converged? no Max grad 5.4577E-04 Target: 4.5000E-04 converged? no component 54 RMS grad 1.8221E-04 Target: 3.0000E-04 converged? yes Predicted step length 8.165E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 22.2 Ttot: 618.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249704756E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 27 Energy 5.0175E-05 Target: 1.0000E-06 converged? no Max step 2.7577E-02 Target: 1.8000E-03 converged? no component 75 RMS step 8.0844E-03 Target: 1.2000E-03 converged? no Max grad 5.2530E-04 Target: 4.5000E-04 converged? no component 70 RMS grad 2.0656E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.125E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 22.3 Ttot: 641.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249704823E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 28 Energy 6.6629E-05 Target: 1.0000E-06 converged? no Max step 4.0285E-02 Target: 1.8000E-03 converged? no component 75 RMS step 1.1138E-02 Target: 1.2000E-03 converged? no Max grad 1.4610E-03 Target: 4.5000E-04 converged? no component 23 RMS grad 2.8854E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.151E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 22.3 Ttot: 663.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249704800E+03 Rejecting step, energy 2.278E-05 higher Trust radius 1.076E-01 dl-find/turbomole/=============================== Tstep: 23.1 Ttot: 686.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249704822E+03 Rejecting step, energy 1.900E-07 higher Trust radius 5.378E-02 dl-find/turbomole/=============================== Tstep: 20.7 Ttot: 707.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249704838E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 31 Energy 1.5689E-05 Target: 1.0000E-06 converged? no Max step 1.9551E-02 Target: 1.8000E-03 converged? no component 75 RMS step 5.3253E-03 Target: 1.2000E-03 converged? no Max grad 5.2330E-04 Target: 4.5000E-04 converged? no component 65 RMS grad 2.0993E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.542E-01 Trust radius 1.076E-01 dl-find/turbomole/=============================== Tstep: 18.3 Ttot: 725.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249704859E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 32 Energy 2.0656E-05 Target: 1.0000E-06 converged? no Max step 3.9664E-02 Target: 1.8000E-03 converged? no component 75 RMS step 1.0651E-02 Target: 1.2000E-03 converged? no Max grad 3.7790E-04 Target: 4.5000E-04 converged? yes component 24 RMS grad 1.5753E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.127E-01 Trust radius 2.151E-01 dl-find/turbomole/=============================== Tstep: 21.7 Ttot: 747.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249704882E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 33 Energy 2.3211E-05 Target: 1.0000E-06 converged? no Max step 4.2534E-02 Target: 1.8000E-03 converged? no component 75 RMS step 1.1161E-02 Target: 1.2000E-03 converged? no Max grad 3.8856E-04 Target: 4.5000E-04 converged? yes component 23 RMS grad 1.3252E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.779E-01 Trust radius 4.303E-01 dl-find/turbomole/=============================== Tstep: 21.6 Ttot: 768.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249704861E+03 Rejecting step, energy 2.110E-05 higher Trust radius 8.894E-02 dl-find/turbomole/=============================== Tstep: 22.0 Ttot: 790.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249704899E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 35 Energy 1.7279E-05 Target: 1.0000E-06 converged? no Max step 3.2995E-02 Target: 1.8000E-03 converged? no component 75 RMS step 8.8060E-03 Target: 1.2000E-03 converged? no Max grad 2.2977E-03 Target: 4.5000E-04 converged? no component 67 RMS grad 3.8367E-04 Target: 3.0000E-04 converged? no Predicted step length 7.662E-02 Trust radius 1.779E-01 dl-find/turbomole/=============================== Tstep: 21.2 Ttot: 812.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249704935E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 36 Energy 3.5696E-05 Target: 1.0000E-06 converged? no Max step 2.7385E-02 Target: 1.8000E-03 converged? no component 75 RMS step 7.5867E-03 Target: 1.2000E-03 converged? no Max grad 7.5086E-04 Target: 4.5000E-04 converged? no component 67 RMS grad 1.6279E-04 Target: 3.0000E-04 converged? yes Predicted step length 3.206E-02 Trust radius 3.557E-01 dl-find/turbomole/=============================== Tstep: 19.6 Ttot: 831.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249704945E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 37 Energy 1.0100E-05 Target: 1.0000E-06 converged? no Max step 8.7294E-03 Target: 1.8000E-03 converged? no component 86 RMS step 3.1747E-03 Target: 1.2000E-03 converged? no Max grad 3.5887E-04 Target: 4.5000E-04 converged? yes component 44 RMS grad 1.1644E-04 Target: 3.0000E-04 converged? yes Predicted step length 7.951E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 18.2 Ttot: 849.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249704989E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 38 Energy 4.4077E-05 Target: 1.0000E-06 converged? no Max step 2.4356E-02 Target: 1.8000E-03 converged? no component 78 RMS step 7.8728E-03 Target: 1.2000E-03 converged? no Max grad 3.3752E-04 Target: 4.5000E-04 converged? yes component 10 RMS grad 1.1840E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.010E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 21.2 Ttot: 871.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705054E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 39 Energy 6.5196E-05 Target: 1.0000E-06 converged? no Max step 3.2484E-02 Target: 1.8000E-03 converged? no component 78 RMS step 9.9986E-03 Target: 1.2000E-03 converged? no Max grad 5.9389E-04 Target: 4.5000E-04 converged? no component 67 RMS grad 1.2105E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.651E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 20.5 Ttot: 891.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705086E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 40 Energy 3.1154E-05 Target: 1.0000E-06 converged? no Max step 5.5207E-02 Target: 1.8000E-03 converged? no component 76 RMS step 1.6346E-02 Target: 1.2000E-03 converged? no Max grad 1.7687E-03 Target: 4.5000E-04 converged? no component 10 RMS grad 3.4698E-04 Target: 3.0000E-04 converged? no Predicted step length 3.254E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 22.0 Ttot: 913.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705116E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 41 Energy 3.0598E-05 Target: 1.0000E-06 converged? no Max step 1.1037E-02 Target: 1.8000E-03 converged? no component 76 RMS step 3.2221E-03 Target: 1.2000E-03 converged? no Max grad 3.6020E-04 Target: 4.5000E-04 converged? yes component 10 RMS grad 1.1762E-04 Target: 3.0000E-04 converged? yes Predicted step length 4.351E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 19.2 Ttot: 932.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705133E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 42 Energy 1.6838E-05 Target: 1.0000E-06 converged? no Max step 1.5495E-02 Target: 1.8000E-03 converged? no component 76 RMS step 4.3078E-03 Target: 1.2000E-03 converged? no Max grad 2.9282E-04 Target: 4.5000E-04 converged? yes component 10 RMS grad 9.9885E-05 Target: 3.0000E-04 converged? yes Predicted step length 5.347E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 19.2 Ttot: 952.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705187E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 43 Energy 5.4046E-05 Target: 1.0000E-06 converged? no Max step 1.7591E-02 Target: 1.8000E-03 converged? no component 78 RMS step 5.2945E-03 Target: 1.2000E-03 converged? no Max grad 5.3671E-04 Target: 4.5000E-04 converged? no component 10 RMS grad 1.1777E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.129E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 21.1 Ttot: 973.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705135E+03 Rejecting step, energy 5.247E-05 higher Trust radius 5.643E-02 dl-find/turbomole/=============================== Tstep: 20.6 Ttot: 993.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705192E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 45 Energy 5.1190E-06 Target: 1.0000E-06 converged? no Max step 2.0319E-02 Target: 1.8000E-03 converged? no component 78 RMS step 5.5874E-03 Target: 1.2000E-03 converged? no Max grad 5.8840E-04 Target: 4.5000E-04 converged? no component 10 RMS grad 1.1773E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.638E-01 Trust radius 1.129E-01 dl-find/turbomole/=============================== Tstep: 19.1 Ttot: 1012.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705148E+03 Rejecting step, energy 4.442E-05 higher Trust radius 5.643E-02 dl-find/turbomole/=============================== Tstep: 20.3 Ttot: 1033.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705161E+03 Rejecting step, energy 3.150E-05 higher Trust radius 2.822E-02 dl-find/turbomole/=============================== Tstep: 18.0 Ttot: 1051.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705154E+03 Rejecting step, energy 3.822E-05 higher Trust radius 1.411E-02 dl-find/turbomole/=============================== Tstep: 17.6 Ttot: 1068.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705157E+03 Rejecting step, energy 3.496E-05 higher Trust radius 7.054E-03 dl-find/turbomole/=============================== Tstep: 15.3 Ttot: 1084.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705155E+03 Rejecting step, energy 3.718E-05 higher Trust radius 3.527E-03 dl-find/turbomole/=============================== Tstep: 15.0 Ttot: 1099.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 2.640E-06 higher Trust radius 1.763E-03 dl-find/turbomole/=============================== Tstep: 16.7 Ttot: 1116.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705193E+03 Testing convergence in cycle 52 Energy 6.0200E-07 Target: 1.0000E-06 converged? yes Max step 6.5426E-04 Target: 1.8000E-03 converged? yes component 78 RMS step 1.7461E-04 Target: 1.2000E-03 converged? yes Max grad 5.8763E-04 Target: 4.5000E-04 converged? no component 10 RMS grad 1.1749E-04 Target: 3.0000E-04 converged? yes Predicted step length 4.346E-01 Trust radius 1.763E-03 dl-find/turbomole/=============================== Tstep: 12.4 Ttot: 1128.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705194E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 53 Energy 1.0990E-06 Target: 1.0000E-06 converged? no Max step 6.4732E-04 Target: 1.8000E-03 converged? yes component 78 RMS step 1.7461E-04 Target: 1.2000E-03 converged? yes Max grad 5.8689E-04 Target: 4.5000E-04 converged? no component 10 RMS grad 1.1713E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.635E-01 Trust radius 3.527E-03 dl-find/turbomole/=============================== Tstep: 12.4 Ttot: 1140.7 == eandg Spin: 0.00000000 Energy calculation finished, energy: -2.249705191E+03 Rejecting step, energy 2.710E-06 higher Trust radius 1.763E-03 dl-find/turbomole/=============================== Tstep: 12.7 Ttot: 1153.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705191E+03 Rejecting step, energy 3.304E-06 higher Trust radius 8.817E-04 dl-find/turbomole/=============================== Tstep: 12.3 Ttot: 1165.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 3.788E-06 higher Trust radius 4.409E-04 dl-find/turbomole/=============================== Tstep: 12.4 Ttot: 1178.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 4.030E-06 higher Trust radius 2.204E-04 dl-find/turbomole/=============================== Tstep: 12.3 Ttot: 1190.3 == eandg Spin: 0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 4.151E-06 higher Trust radius 1.102E-04 dl-find/turbomole/=============================== Tstep: 12.1 Ttot: 1202.4 == eandg Spin: 0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 4.212E-06 higher Trust radius 5.511E-05 dl-find/turbomole/=============================== Tstep: 12.1 Ttot: 1214.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 4.242E-06 higher Trust radius 2.755E-05 dl-find/turbomole/=============================== Tstep: 11.9 Ttot: 1226.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705194E+03 Testing convergence in cycle 61 Energy 1.6000E-08 Target: 1.0000E-06 converged? yes Max step 1.0902E-05 Target: 1.8000E-03 converged? yes component 94 RMS step 2.7282E-06 Target: 1.2000E-03 converged? yes Max grad 5.8700E-04 Target: 4.5000E-04 converged? no component 10 RMS grad 1.1718E-04 Target: 3.0000E-04 converged? yes Predicted step length 5.376E-01 Trust radius 2.755E-05 dl-find/turbomole/=============================== Tstep: 11.9 Ttot: 1238.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 4.263E-06 higher Trust radius 1.378E-05 dl-find/turbomole/=============================== Tstep: 11.7 Ttot: 1250.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705194E+03 Testing convergence in cycle 63 Energy 4.9999E-09 Target: 1.0000E-06 converged? yes Max step 4.9360E-06 Target: 1.8000E-03 converged? yes component 75 RMS step 1.3641E-06 Target: 1.2000E-03 converged? yes Max grad 5.8689E-04 Target: 4.5000E-04 converged? no component 10 RMS grad 1.1716E-04 Target: 3.0000E-04 converged? yes Predicted step length 9.452E-02 Trust radius 1.378E-05 dl-find/turbomole/=============================== Tstep: 11.8 Ttot: 1261.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 4.265E-06 higher Trust radius 6.888E-06 dl-find/turbomole/=============================== Tstep: 11.8 Ttot: 1273.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705194E+03 Testing convergence in cycle 65 Energy 4.9999E-09 Target: 1.0000E-06 converged? yes Max step 3.5821E-06 Target: 1.8000E-03 converged? yes component 94 RMS step 6.8206E-07 Target: 1.2000E-03 converged? yes Max grad 5.8683E-04 Target: 4.5000E-04 converged? no component 10 RMS grad 1.1715E-04 Target: 3.0000E-04 converged? yes Predicted step length 9.896E-02 Trust radius 6.888E-06 dl-find/turbomole/=============================== Tstep: 11.8 Ttot: 1285.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 4.270E-06 higher Trust radius 3.444E-06 dl-find/turbomole/=============================== Tstep: 11.8 Ttot: 1297.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 4.272E-06 higher Trust radius 1.722E-06 dl-find/turbomole/=============================== Tstep: 11.5 Ttot: 1308.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705194E+03 Rejecting step, energy 0.000E+00 higher Trust radius 8.611E-07 dl-find/turbomole/=============================== Tstep: 11.9 Ttot: 1320.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705194E+03 Rejecting step, energy 0.000E+00 higher Trust radius 4.305E-07 dl-find/turbomole/=============================== Tstep: 11.6 Ttot: 1332.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705194E+03 Rejecting step, energy 1.000E-09 higher Trust radius 2.153E-07 dl-find/turbomole/=============================== Tstep: 11.4 Ttot: 1343.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705194E+03 Rejecting step, energy 0.000E+00 higher Trust radius 1.076E-07 dl-find/turbomole/=============================== Tstep: 11.3 Ttot: 1354.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705194E+03 Rejecting step, energy 1.000E-09 higher Trust radius 5.382E-08 Step too small, restarting optimiser. Restarting L-BFGS optimiser Testing convergence in cycle 72 Energy 9.9999E-10 Target: 1.0000E-06 converged? yes Max step 2.6159E-08 Target: 1.8000E-03 converged? yes component 94 RMS step 5.3286E-09 Target: 1.2000E-03 converged? yes Max grad 5.8681E-04 Target: 4.5000E-04 converged? no component 10 RMS grad 1.1715E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.000E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 11.3 Ttot: 1366.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705148E+03 Rejecting step, energy 4.544E-05 higher Trust radius 1.000E-02 dl-find/turbomole/=============================== Tstep: 21.3 Ttot: 1387.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705185E+03 Rejecting step, energy 9.077E-06 higher Trust radius 5.000E-03 dl-find/turbomole/=============================== Tstep: 20.6 Ttot: 1408.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705191E+03 Rejecting step, energy 3.277E-06 higher Trust radius 2.500E-03 dl-find/turbomole/=============================== Tstep: 18.3 Ttot: 1426.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705191E+03 Rejecting step, energy 2.748E-06 higher Trust radius 1.250E-03 dl-find/turbomole/=============================== Tstep: 17.7 Ttot: 1444.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705191E+03 Rejecting step, energy 2.893E-06 higher Trust radius 6.250E-04 dl-find/turbomole/=============================== Tstep: 17.1 Ttot: 1461.2 == eandg Spin: 0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 3.539E-06 higher Trust radius 3.125E-04 dl-find/turbomole/=============================== Tstep: 15.1 Ttot: 1476.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 3.896E-06 higher Trust radius 1.563E-04 dl-find/turbomole/=============================== Tstep: 13.2 Ttot: 1489.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 4.082E-06 higher Trust radius 7.813E-05 dl-find/turbomole/=============================== Tstep: 13.0 Ttot: 1502.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705194E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 81 Energy 9.6000E-08 Target: 1.0000E-06 converged? yes Max step 3.8748E-05 Target: 1.8000E-03 converged? yes component 10 RMS step 7.7355E-06 Target: 1.2000E-03 converged? yes Max grad 5.7373E-04 Target: 4.5000E-04 converged? no component 10 RMS grad 1.1554E-04 Target: 3.0000E-04 converged? yes Predicted step length 8.537E-03 Trust radius 1.563E-04 dl-find/turbomole/=============================== Tstep: 12.0 Ttot: 1514.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 4.092E-06 higher Trust radius 7.813E-05 dl-find/turbomole/=============================== Tstep: 12.1 Ttot: 1526.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 4.182E-06 higher Trust radius 3.906E-05 dl-find/turbomole/=============================== Tstep: 11.7 Ttot: 1538.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 4.227E-06 higher Trust radius 1.953E-05 dl-find/turbomole/=============================== Tstep: 11.9 Ttot: 1550.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 4.250E-06 higher Trust radius 9.766E-06 dl-find/turbomole/=============================== Tstep: 11.7 Ttot: 1561.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705194E+03 Testing convergence in cycle 86 Energy 1.2000E-08 Target: 1.0000E-06 converged? yes Max step 3.4715E-06 Target: 1.8000E-03 converged? yes component 10 RMS step 9.6694E-07 Target: 1.2000E-03 converged? yes Max grad 5.7172E-04 Target: 4.5000E-04 converged? no component 10 RMS grad 1.1527E-04 Target: 3.0000E-04 converged? yes Predicted step length 7.570E-03 Trust radius 9.766E-06 dl-find/turbomole/=============================== Tstep: 11.8 Ttot: 1573.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 4.263E-06 higher Trust radius 4.883E-06 dl-find/turbomole/=============================== Tstep: 11.7 Ttot: 1585.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 4.268E-06 higher Trust radius 2.441E-06 dl-find/turbomole/=============================== Tstep: 11.5 Ttot: 1597.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 4.270E-06 higher Trust radius 1.221E-06 dl-find/turbomole/=============================== Tstep: 11.3 Ttot: 1608.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705194E+03 Testing convergence in cycle 90 Energy 2.0000E-09 Target: 1.0000E-06 converged? yes Max step 3.9048E-07 Target: 1.8000E-03 converged? yes component 24 RMS step 1.2087E-07 Target: 1.2000E-03 converged? yes Max grad 5.7149E-04 Target: 4.5000E-04 converged? no component 10 RMS grad 1.1524E-04 Target: 3.0000E-04 converged? yes Predicted step length 7.418E-03 Trust radius 1.221E-06 dl-find/turbomole/=============================== Tstep: 11.8 Ttot: 1620.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 4.273E-06 higher Trust radius 6.104E-07 dl-find/turbomole/=============================== Tstep: 11.7 Ttot: 1631.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 4.273E-06 higher Trust radius 3.052E-07 dl-find/turbomole/=============================== Tstep: 11.5 Ttot: 1643.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705194E+03 Rejecting step, energy 0.000E+00 higher Trust radius 1.526E-07 dl-find/turbomole/=============================== Tstep: 11.8 Ttot: 1655.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705194E+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 94 Energy 0.0000E+00 Target: 1.0000E-06 converged? yes Max step 2.4797E-08 Target: 1.8000E-03 converged? yes component 94 RMS step 7.5542E-09 Target: 1.2000E-03 converged? yes Max grad 5.7146E-04 Target: 4.5000E-04 converged? no component 10 RMS grad 1.1524E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.000E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 11.5 Ttot: 1666.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705149E+03 Rejecting step, energy 4.473E-05 higher Trust radius 1.000E-02 dl-find/turbomole/=============================== Tstep: 21.3 Ttot: 1687.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705185E+03 Rejecting step, energy 8.993E-06 higher Trust radius 5.000E-03 dl-find/turbomole/=============================== Tstep: 20.6 Ttot: 1708.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705191E+03 Rejecting step, energy 3.312E-06 higher Trust radius 2.500E-03 dl-find/turbomole/=============================== Tstep: 18.3 Ttot: 1726.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705191E+03 Rejecting step, energy 2.780E-06 higher Trust radius 1.250E-03 dl-find/turbomole/=============================== Tstep: 17.7 Ttot: 1744.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705191E+03 Rejecting step, energy 3.274E-06 higher Trust radius 6.250E-04 dl-find/turbomole/=============================== Tstep: 17.1 Ttot: 1761.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 3.550E-06 higher Trust radius 3.125E-04 dl-find/turbomole/=============================== Tstep: 15.1 Ttot: 1776.7 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 3.902E-06 higher Trust radius 1.563E-04 dl-find/turbomole/=============================== Tstep: 13.3 Ttot: 1790.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 4.085E-06 higher Trust radius 7.813E-05 dl-find/turbomole/=============================== Tstep: 13.0 Ttot: 1803.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 4.179E-06 higher Trust radius 3.906E-05 dl-find/turbomole/=============================== Tstep: 11.9 Ttot: 1814.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 4.226E-06 higher Trust radius 1.953E-05 dl-find/turbomole/=============================== Tstep: 11.9 Ttot: 1826.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 4.250E-06 higher Trust radius 9.766E-06 dl-find/turbomole/=============================== Tstep: 11.8 Ttot: 1838.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 4.262E-06 higher Trust radius 4.883E-06 dl-find/turbomole/=============================== Tstep: 11.6 Ttot: 1850.3 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 4.268E-06 higher Trust radius 2.441E-06 dl-find/turbomole/=============================== Tstep: 11.5 Ttot: 1861.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 4.271E-06 higher Trust radius 1.221E-06 dl-find/turbomole/=============================== Tstep: 11.4 Ttot: 1873.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 4.273E-06 higher Trust radius 6.104E-07 dl-find/turbomole/=============================== Tstep: 11.3 Ttot: 1884.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705194E+03 Testing convergence in cycle 110 Energy 9.9999E-10 Target: 1.0000E-06 converged? yes Max step 2.9969E-07 Target: 1.8000E-03 converged? yes component 10 RMS step 6.0434E-08 Target: 1.2000E-03 converged? yes Max grad 5.7138E-04 Target: 4.5000E-04 converged? no component 10 RMS grad 1.1523E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.250E-02 Trust radius 6.104E-07 dl-find/turbomole/=============================== Tstep: 11.8 Ttot: 1896.4 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 4.274E-06 higher Trust radius 3.052E-07 dl-find/turbomole/=============================== Tstep: 11.7 Ttot: 1908.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 4.274E-06 higher Trust radius 1.526E-07 dl-find/turbomole/=============================== Tstep: 11.4 Ttot: 1919.5 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705190E+03 Rejecting step, energy 4.273E-06 higher Trust radius 7.629E-08 Step too small, restarting optimiser. Restarting L-BFGS optimiser Testing convergence in cycle 113 Energy 4.2730E-06 Target: 1.0000E-06 converged? no Max step 3.0419E-08 Target: 1.8000E-03 converged? yes component 10 RMS step 7.5542E-09 Target: 1.2000E-03 converged? yes Max grad 5.7134E-04 Target: 4.5000E-04 converged? no component 10 RMS grad 1.1523E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.000E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 11.4 Ttot: 1930.9 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705149E+03 Rejecting step, energy 4.045E-05 higher Trust radius 1.000E-02 dl-find/turbomole/=============================== Tstep: 21.3 Ttot: 1952.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705185E+03 Rejecting step, energy 4.719E-06 higher Trust radius 5.000E-03 dl-find/turbomole/=============================== Tstep: 20.6 Ttot: 1972.8 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705191E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 116 Energy 9.6100E-07 Target: 1.0000E-06 converged? yes Max step 2.4548E-03 Target: 1.8000E-03 converged? no component 10 RMS step 4.9507E-04 Target: 1.2000E-03 converged? yes Max grad 3.1770E-04 Target: 4.5000E-04 converged? yes component 10 RMS grad 9.6185E-05 Target: 3.0000E-04 converged? yes Predicted step length 3.624E-03 Trust radius 1.000E-02 dl-find/turbomole/=============================== Tstep: 18.4 Ttot: 1991.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705193E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 117 Energy 2.6400E-06 Target: 1.0000E-06 converged? no Max step 1.1590E-03 Target: 1.8000E-03 converged? yes component 24 RMS step 3.5882E-04 Target: 1.2000E-03 converged? yes Max grad 3.3461E-04 Target: 4.5000E-04 converged? yes component 10 RMS grad 9.2539E-05 Target: 3.0000E-04 converged? yes Predicted step length 5.491E-02 Trust radius 2.000E-02 dl-find/turbomole/=============================== Tstep: 15.1 Ttot: 2006.2 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705160E+03 Rejecting step, energy 3.363E-05 higher Trust radius 1.000E-02 dl-find/turbomole/=============================== Tstep: 19.9 Ttot: 2026.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705154E+03 Rejecting step, energy 3.906E-05 higher Trust radius 5.000E-03 dl-find/turbomole/=============================== Tstep: 17.5 Ttot: 2043.6 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705187E+03 Rejecting step, energy 6.828E-06 higher Trust radius 2.500E-03 dl-find/turbomole/=============================== Tstep: 17.6 Ttot: 2061.1 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705194E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 121 Energy 8.0200E-07 Target: 1.0000E-06 converged? yes Max step 9.1725E-04 Target: 1.8000E-03 converged? yes component 94 RMS step 2.4754E-04 Target: 1.2000E-03 converged? yes Max grad 3.2828E-04 Target: 4.5000E-04 converged? yes component 10 RMS grad 9.0470E-05 Target: 3.0000E-04 converged? yes Convergence reached Optimisation converged ---------------------- Final converged energy: -2249.705194173000 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 ................................ 34 Number of input geometries ..................... 1 Variables to be optimised ...................... 102 No restart information is written This run has not been restarted. Number of energy evaluations on this processor . 121 Number of steps ................................ 121 Number of accepted steps / line searches ....... 54 Timing report ============= Module CPU time Wall clock time Total ................................. 7.839 (100.00%) 2075.018 (100.00%) seconds Energy and Gradient ................... 7.801 ( 99.52%) 2074.980 (100.00%) seconds Step direction ........................ 0.005 ( 0.06%) 0.004 ( 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: 13.9 Ttot: 2075.0 == dl-find/========================================= Tstep: 0.0 Ttot: 2075.0 == dl-find/copy_object/============================= Tstep: 0.0 Ttot: 2075.0 == dl-find/get_number_of_atoms/===================== Tstep: 0.0 Ttot: 2075.0 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 2075.0 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 2075.0 == 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 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 ................................ 34 Number of input geometries ..................... 1 Variables to be optimised ...................... 102 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: 2075.0 == eandg Spin: -0.00000000 Energy calculation finished, energy: -2.249705194E+03 dl-find/turbomole/=============================== Tstep: 40.2 Ttot: 2115.2 == hessian Analytic hessian calculated Hessian eigenvalues: -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00003 0.00006 0.00010 0.00013 0.00013 0.00016 0.00018 0.00026 0.00038 0.00043 0.00049 0.00068 0.00071 0.00086 0.00094 0.00129 0.00144 0.00166 0.00193 0.00221 0.00275 0.00309 0.00343 0.00353 0.00423 0.00481 0.00518 0.00552 0.00610 0.00672 0.00731 0.00748 0.00789 0.00810 0.00824 0.00841 0.00960 0.00971 0.00988 0.01063 0.01106 0.01139 0.01368 0.01458 0.01536 0.01556 0.01839 0.01934 0.02133 0.02202 0.02350 0.02448 0.02652 0.02883 0.02927 0.02958 0.03186 0.03223 0.03453 0.03683 0.04064 0.04092 0.04123 0.04376 0.04912 0.05122 0.05284 0.05436 0.05705 0.05729 0.06116 0.06355 0.06463 0.06860 0.06970 0.07449 0.07812 0.07963 0.08323 0.08388 0.08826 0.09328 0.09345 0.09789 0.10558 0.10684 0.11018 0.11444 0.40016 0.40101 0.40168 0.40334 0.40370 0.40496 0.40737 0.40837 Testing convergence in cycle 1 Max grad 3.2972E-04 Target: 4.5000E-04 converged? yes component 10 RMS grad 9.0113E-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 0.0000274759 26.945 38.768 0.0000613855 0.0007403671 -0.0016572063 2 0.0000616411 40.359 58.067 0.0000919444 0.0007403671 -0.0016572063 3 0.0000999215 51.385 73.931 0.0001170629 0.0007403671 -0.0016572063 4 0.0001276592 58.080 83.565 0.0001323171 0.0007403671 -0.0016572063 5 0.0001337978 59.461 85.550 0.0001354611 0.0007403671 -0.0016572063 6 0.0001611185 65.249 93.879 0.0001486492 0.0007403671 -0.0016572063 7 0.0001790983 68.794 98.979 0.0001567241 0.0007403671 -0.0016572063 8 0.0002618464 83.182 119.680 0.0001895018 0.0007403671 -0.0016572063 9 0.0003763270 99.721 143.476 0.0002271813 0.0007403671 -0.0016572063 10 0.0004327897 106.941 153.864 0.0002436287 0.0007271494 -0.0015947467 11 0.0004861282 113.339 163.070 0.0002582054 0.0007151156 -0.0015408051 12 0.0006774515 133.796 192.503 0.0003048099 0.0006776102 -0.0013876845 13 0.0007133260 137.293 197.534 0.0003127764 0.0006713460 -0.0013640184 14 0.0008641536 151.112 217.417 0.0003442591 0.0006470069 -0.0012764469 15 0.0009390316 157.523 226.641 0.0003588641 0.0006359404 -0.0012387265 16 0.0012934708 184.877 265.997 0.0004211805 0.0005903027 -0.0010948538 17 0.0014418907 195.196 280.843 0.0004446887 0.0005737441 -0.0010466813 18 0.0016579725 209.311 301.152 0.0004768465 0.0005516681 -0.0009853119 19 0.0019330385 226.008 325.176 0.0005148850 0.0005264022 -0.0009186691 20 0.0022118443 241.758 347.836 0.0005507661 0.0005033979 -0.0008609734 21 0.0027545302 269.791 388.170 0.0006146300 0.0004644014 -0.0007688717 22 0.0030898509 285.741 411.118 0.0006509666 0.0004433020 -0.0007217019 23 0.0034261471 300.890 432.913 0.0006854771 0.0004239765 -0.0006799747 24 0.0035263341 305.257 439.197 0.0006954272 0.0004185317 -0.0006684590 25 0.0042338413 334.481 481.244 0.0007620040 0.0003835326 -0.0005967898 26 0.0048098225 356.508 512.935 0.0008121841 0.0003587574 -0.0005483436 27 0.0051826075 370.065 532.441 0.0008430709 0.0003441717 -0.0005206396 28 0.0055240865 382.063 549.703 0.0008704026 0.0003316762 -0.0004973627 29 0.0061035330 401.601 577.814 0.0009149147 0.0003121331 -0.0004617647 30 0.0067224342 421.471 606.403 0.0009601813 0.0002932547 -0.0004282691 31 0.0073114543 439.548 632.411 0.0010013637 0.0002769231 -0.0003999653 32 0.0074828760 444.671 639.782 0.0010130345 0.0002724372 -0.0003922965 33 0.0078929155 456.692 657.077 0.0010404200 0.0002621526 -0.0003748822 34 0.0080974314 462.570 665.536 0.0010538131 0.0002572443 -0.0003666522 35 0.0082370433 466.541 671.249 0.0010628589 0.0002539737 -0.0003611969 36 0.0084131728 471.503 678.387 0.0010741622 0.0002499370 -0.0003544948 37 0.0096042574 503.774 724.819 0.0011476827 0.0002249988 -0.0003138387 38 0.0097104486 506.552 728.815 0.0011540101 0.0002229565 -0.0003105650 39 0.0098813754 510.991 735.202 0.0011641224 0.0002197258 -0.0003054032 40 0.0106276615 529.936 762.459 0.0012072822 0.0002063890 -0.0002843109 41 0.0110640636 540.707 777.956 0.0012318201 0.0001991252 -0.0002729675 42 0.0113917202 548.654 789.391 0.0012499269 0.0001939091 -0.0002648839 43 0.0136826071 601.297 865.132 0.0013698543 0.0001622897 -0.0002169628 44 0.0145809349 620.722 893.080 0.0014141082 0.0001518298 -0.0002015100 45 0.0153596527 637.081 916.618 0.0014513784 0.0001434910 -0.0001893303 46 0.0155583850 641.190 922.529 0.0014607376 0.0001414623 -0.0001863858 47 0.0183919164 697.136 1003.024 0.0015881936 0.0001162848 -0.0001504435 48 0.0193419388 714.915 1028.603 0.0016286957 0.0001091773 -0.0001404977 49 0.0213320267 750.793 1080.224 0.0017104328 0.0000960228 -0.0001223228 50 0.0220243649 762.880 1097.613 0.0017379675 0.0000919285 -0.0001167279 51 0.0234990345 788.006 1133.764 0.0017952088 0.0000839243 -0.0001058756 52 0.0244786865 804.263 1157.156 0.0018322470 0.0000790922 -0.0000993792 53 0.0265213772 837.148 1204.469 0.0019071638 0.0000700936 -0.0000873935 54 0.0288269242 872.777 1255.732 0.0019883329 0.0000614211 -0.0000759827 55 0.0292697537 879.455 1265.340 0.0020035468 0.0000599111 -0.0000740103 56 0.0295750761 884.030 1271.923 0.0020139695 0.0000588967 -0.0000726877 57 0.0318563204 917.492 1320.066 0.0020901996 0.0000519506 -0.0000636842 58 0.0322334297 922.906 1327.856 0.0021025349 0.0000509015 -0.0000623325 59 0.0345323970 955.251 1374.393 0.0021762226 0.0000450366 -0.0000548166 60 0.0368344958 986.578 1419.466 0.0022475912 0.0000399672 -0.0000483768 61 0.0406427596 1036.325 1491.040 0.0023609215 0.0000330092 -0.0000396276 62 0.0409191494 1039.843 1496.101 0.0023689356 0.0000325634 -0.0000390707 63 0.0412315208 1043.804 1501.801 0.0023779605 0.0000320681 -0.0000384525 64 0.0437561712 1075.286 1547.096 0.0024496814 0.0000283790 -0.0000338661 65 0.0491187175 1139.273 1639.160 0.0025954548 0.0000220882 -0.0000261223 66 0.0512211030 1163.399 1673.872 0.0026504183 0.0000200821 -0.0000236745 67 0.0528440897 1181.687 1700.184 0.0026920813 0.0000186790 -0.0000219692 68 0.0543555990 1198.468 1724.328 0.0027303109 0.0000174747 -0.0000205101 69 0.0570545157 1227.861 1766.618 0.0027972737 0.0000155427 -0.0000181785 70 0.0572932773 1230.428 1770.311 0.0028031206 0.0000153842 -0.0000179876 71 0.0611647228 1271.320 1829.145 0.0028962794 0.0000130584 -0.0000151977 72 0.0635521593 1295.894 1864.502 0.0029522634 0.0000118280 -0.0000137292 73 0.0646299658 1306.836 1880.246 0.0029771925 0.0000113169 -0.0000131208 74 0.0685986155 1346.362 1937.115 0.0030672391 0.0000096427 -0.0000111349 75 0.0697014216 1357.141 1952.624 0.0030917956 0.0000092295 -0.0000106464 76 0.0744916094 1403.001 2018.605 0.0031962713 0.0000076553 -0.0000087923 77 0.0781167739 1436.734 2067.140 0.0032731213 0.0000066672 -0.0000076343 78 0.0796315156 1450.597 2087.085 0.0033047031 0.0000062981 -0.0000072030 79 0.0832342873 1483.049 2133.776 0.0033786335 0.0000055102 -0.0000062846 80 0.0838832773 1488.819 2142.079 0.0033917798 0.0000053805 -0.0000061338 81 0.0882632221 1527.194 2197.291 0.0034792036 0.0000045908 -0.0000052174 82 0.0932810010 1570.004 2258.886 0.0035767333 0.0000038431 -0.0000043533 83 0.0934543103 1571.462 2260.984 0.0035800544 0.0000038198 -0.0000043265 84 0.0978858699 1608.290 2313.970 0.0036639535 0.0000032761 -0.0000037008 85 0.1055837270 1670.332 2403.235 0.0038052960 0.0000025265 -0.0000028419 86 0.1068375420 1680.220 2417.462 0.0038278234 0.0000024237 -0.0000027245 87 0.1101808066 1706.307 2454.995 0.0038872541 0.0000021718 -0.0000024372 88 0.1144418006 1738.988 2502.016 0.0039617065 0.0000018922 -0.0000021191 89 0.4001585802 3251.774 4678.577 0.0074080861 0.0000000025 -0.0000000027 90 0.4010083299 3255.225 4683.542 0.0074159476 0.0000000025 -0.0000000026 91 0.4016812062 3257.955 4687.470 0.0074221668 0.0000000024 -0.0000000026 92 0.4033439653 3264.691 4697.162 0.0074375130 0.0000000024 -0.0000000025 93 0.4037043818 3266.149 4699.260 0.0074408352 0.0000000023 -0.0000000025 94 0.4049617728 3271.232 4706.572 0.0074524139 0.0000000023 -0.0000000024 95 0.4073650554 3280.924 4720.518 0.0074744947 0.0000000022 -0.0000000023 96 0.4083699195 3284.968 4726.336 0.0074837079 0.0000000022 -0.0000000023 total 0.2058919055 0.0220565988 -0.0405932047 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 ......................... 0.205892 540.569 129.199 65015.5 H_trans ..................... 0.002375 6.236 1.490 750.0 H_rot ....................... 0.001425 3.742 0.894 450.0 H_vib ....................... 0.022057 57.910 13.841 6964.9 H_total ..................... 0.025857 67.887 16.225 8164.9 S_trans*T ................... 0.020868 54.789 13.095 6589.6 S_rot*T ..................... 0.016926 44.438 10.621 5344.7 S_vib*T ..................... 0.040593 106.577 25.473 12818.3 S_total*T ................... 0.078387 205.805 49.188 24752.6 H(T) ........................ 0.231749 608.456 145.424 73180.4 S(T)*T ...................... 0.078387 205.805 49.188 24752.6 G(T) ........................ 0.153362 402.652 96.236 48427.8 Total free energy G (electronic energy+ZPE+RRHO): -2249.551832 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 ................... 0.017824 46.798 11.185 5628.5 S_total*T ................... 0.075343 197.813 47.279 23791.5 S(T)*T ...................... 0.075343 197.813 47.279 23791.5 G(T) ........................ 0.156406 410.643 98.146 49389.0 Total free energy G (electronic energy+ZPE+RRHO): -2249.548789 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 ................................ 34 Number of input geometries ..................... 1 Variables to be optimised ...................... 102 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 ................................. 0.194 (100.00%) 1068.241 (100.00%) seconds Energy and Gradient ................... 0.009 ( 4.40%) 40.190 ( 3.76%) seconds Step direction ........................ 0.000 ( 0.00%) 0.000 ( 0.00%) seconds Coordinate transformation ............. 0.000 ( 0.15%) 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] 1027.827 32.7% rdgrad [ 122] 683.951 21.8% ridft [ 122] 1421.779 45.2% define [ 2] 0.407 0.0% ChemShell 9.316 0.3% Total 3143.279 Timing Analysis by Module module # calls time time (exc) percent write_xyz [ 1] 0.000 0.000 0.0% dl-find [ 2] 3143.263 0.395 0.0% turbomole [ 123] 3142.867 3140.144 99.9% set_matrix_element [ 763490] 2.691 2.691 0.1% get_number_of_bqs [ 125] 0.002 0.002 0.0% get_atom_entry [ 4182] 0.024 0.024 0.0% set_matrix_size [ 249] 0.004 0.004 0.0% get_number_of_atoms [ 125] 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 0.016 0.0% Total 3143.279 ChemShell exiting code 0 ### Cleaning up files ... removing unnecessary scratch files ... ### Compressing results and copying back result archive ... Creating tgz-file '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/carbon/6_Li6/st_st161905.18230618.tgz' ... st_st161905.18230618/ st_st161905.18230618/qts_hessian_rs.txt st_st161905.18230618/qts_reactant.txt st_st161905.18230618/vibmode_0102_mov.xyz st_st161905.18230618/vibmode_0101_mov.xyz st_st161905.18230618/vibmode_0100_mov.xyz st_st161905.18230618/vibmode_0099_mov.xyz st_st161905.18230618/vibmode_0098_mov.xyz st_st161905.18230618/vibmode_0097_mov.xyz st_st161905.18230618/vibmode_0096_mov.xyz st_st161905.18230618/vibmode_0095_mov.xyz st_st161905.18230618/vibmode_0094_mov.xyz st_st161905.18230618/vibmode_0093_mov.xyz st_st161905.18230618/vibmode_0092_mov.xyz st_st161905.18230618/vibmode_0091_mov.xyz st_st161905.18230618/vibmode_0090_mov.xyz st_st161905.18230618/vibmode_0089_mov.xyz st_st161905.18230618/vibmode_0088_mov.xyz st_st161905.18230618/vibmode_0087_mov.xyz st_st161905.18230618/vibmode_0086_mov.xyz st_st161905.18230618/vibmode_0085_mov.xyz st_st161905.18230618/vibmode_0084_mov.xyz st_st161905.18230618/vibmode_0083_mov.xyz st_st161905.18230618/vibmode_0082_mov.xyz st_st161905.18230618/vibmode_0081_mov.xyz st_st161905.18230618/vibmode_0080_mov.xyz st_st161905.18230618/vibmode_0079_mov.xyz st_st161905.18230618/vibmode_0078_mov.xyz st_st161905.18230618/vibmode_0077_mov.xyz st_st161905.18230618/vibmode_0076_mov.xyz st_st161905.18230618/vibmode_0075_mov.xyz st_st161905.18230618/vibmode_0074_mov.xyz st_st161905.18230618/vibmode_0073_mov.xyz st_st161905.18230618/vibmode_0072_mov.xyz st_st161905.18230618/vibmode_0071_mov.xyz st_st161905.18230618/vibmode_0070_mov.xyz st_st161905.18230618/vibmode_0069_mov.xyz st_st161905.18230618/vibmode_0068_mov.xyz st_st161905.18230618/vibmode_0067_mov.xyz st_st161905.18230618/vibmode_0066_mov.xyz st_st161905.18230618/vibmode_0065_mov.xyz st_st161905.18230618/vibmode_0064_mov.xyz st_st161905.18230618/vibmode_0063_mov.xyz st_st161905.18230618/vibmode_0062_mov.xyz st_st161905.18230618/vibmode_0061_mov.xyz st_st161905.18230618/vibmode_0060_mov.xyz st_st161905.18230618/vibmode_0059_mov.xyz st_st161905.18230618/vibmode_0058_mov.xyz st_st161905.18230618/vibmode_0057_mov.xyz st_st161905.18230618/vibmode_0056_mov.xyz st_st161905.18230618/vibmode_0055_mov.xyz st_st161905.18230618/vibmode_0054_mov.xyz st_st161905.18230618/vibmode_0053_mov.xyz st_st161905.18230618/vibmode_0052_mov.xyz st_st161905.18230618/vibmode_0051_mov.xyz st_st161905.18230618/vibmode_0050_mov.xyz st_st161905.18230618/vibmode_0049_mov.xyz st_st161905.18230618/vibmode_0048_mov.xyz st_st161905.18230618/vibmode_0047_mov.xyz st_st161905.18230618/vibmode_0046_mov.xyz st_st161905.18230618/vibmode_0045_mov.xyz st_st161905.18230618/vibmode_0044_mov.xyz st_st161905.18230618/vibmode_0043_mov.xyz st_st161905.18230618/vibmode_0042_mov.xyz st_st161905.18230618/vibmode_0041_mov.xyz st_st161905.18230618/vibmode_0040_mov.xyz st_st161905.18230618/vibmode_0039_mov.xyz st_st161905.18230618/vibmode_0038_mov.xyz st_st161905.18230618/vibmode_0037_mov.xyz st_st161905.18230618/vibmode_0036_mov.xyz st_st161905.18230618/vibmode_0035_mov.xyz st_st161905.18230618/vibmode_0034_mov.xyz st_st161905.18230618/vibmode_0033_mov.xyz st_st161905.18230618/vibmode_0032_mov.xyz st_st161905.18230618/vibmode_0031_mov.xyz st_st161905.18230618/vibmode_0030_mov.xyz st_st161905.18230618/vibmode_0029_mov.xyz st_st161905.18230618/vibmode_0028_mov.xyz st_st161905.18230618/vibmode_0027_mov.xyz st_st161905.18230618/vibmode_0026_mov.xyz st_st161905.18230618/vibmode_0025_mov.xyz st_st161905.18230618/vibmode_0024_mov.xyz st_st161905.18230618/vibmode_0023_mov.xyz st_st161905.18230618/vibmode_0022_mov.xyz st_st161905.18230618/vibmode_0021_mov.xyz st_st161905.18230618/vibmode_0020_mov.xyz st_st161905.18230618/vibmode_0019_mov.xyz st_st161905.18230618/vibmode_0018_mov.xyz st_st161905.18230618/vibmode_0017_mov.xyz st_st161905.18230618/vibmode_0016_mov.xyz st_st161905.18230618/vibmode_0015_mov.xyz st_st161905.18230618/vibmode_0014_mov.xyz st_st161905.18230618/vibmode_0013_mov.xyz st_st161905.18230618/vibmode_0012_mov.xyz st_st161905.18230618/vibmode_0011_mov.xyz st_st161905.18230618/vibmode_0010_mov.xyz st_st161905.18230618/vibmode_0009_mov.xyz st_st161905.18230618/vibmode_0008_mov.xyz st_st161905.18230618/vibmode_0007_mov.xyz st_st161905.18230618/vibmode_0006_mov.xyz st_st161905.18230618/vibmode_0005_mov.xyz st_st161905.18230618/vibmode_0004_mov.xyz st_st161905.18230618/vibmode_0003_mov.xyz st_st161905.18230618/vibmode_0002_mov.xyz st_st161905.18230618/vibmode_0001_mov.xyz st_st161905.18230618/vibspectrum st_st161905.18230618/vib_normal_modes st_st161905.18230618/hessian st_st161905.18230618/dipgrad st_st161905.18230618/amat.tmp st_st161905.18230618/a3mat.tmp st_st161905.18230618/a2mat.tmp st_st161905.18230618/aoforce.log st_st161905.18230618/control st_st161905.18230618/control.dbg st_st161905.18230618/dl-find.result st_st161905.18230618/gradient st_st161905.18230618/energy st_st161905.18230618/geom_opt.xyz st_st161905.18230618/dl-find.gradient st_st161905.18230618/dl-find.energy st_st161905.18230618/dl-find.coo st_st161905.18230618/geom_opt.c st_st161905.18230618/rdgrad.log st_st161905.18230618/out.ccf st_st161905.18230618/cosmo_transfer.tmp st_st161905.18230618/statistics st_st161905.18230618/ridft.log st_st161905.18230618/auxbasis st_st161905.18230618/beta st_st161905.18230618/alpha st_st161905.18230618/basis st_st161905.18230618/define.log st_st161905.18230618/script st_st161905.18230618/point_charges st_st161905.18230618/coord.save st_st161905.18230618/coord st_st161905.18230618/path_force.xyz st_st161905.18230618/path_active.xyz st_st161905.18230618/path.xyz st_st161905.18230618/geom_ini.c st_st161905.18230618/chemsh.err st_st161905.18230618/opt.out st_st161905.18230618/opt.err st_st161905.18230618/opt.chm st_st161905.18230618/crest_best.xyz st_st161905.18230618/chemshell_job.sh ### Cleanup of /tmp/st_st161905.18230618 is done by SYSTEM automatically END_TIME = 2025-07-26 00:02:17 ======================== JOB EFFICIENCY REPORT ======================== Job ID: 18230618 Cluster: justus2 User/Group: st_st161905/st_us-031100 State: COMPLETED (exit code 0) Nodes: 1 Cores per node: 24 CPU Utilized: 19:53:08 CPU Efficiency: 94.42% of 21:03:36 core-walltime Job Wall-clock time: 00:52:39 Memory Utilized: 3.15 GB Memory Efficiency: 6.12% of 51.56 GB