### Setting up shell environment ... ### Printing basic job infos to stdout ... START_TIME = 2025-07-12 16:13:41 HOSTNAME = n1307 JOB USER = st_st161905 JOB NAME = opt JOB ID = 18089076 Submit directory = /lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/1_Li1 Number of CPUs = 24 Number of nodes = 1 ### Creating RUN directory on local disc and changing to it ... runDIR = /tmp/st_st161905.18089076 Basename of runDIR = st_st161905.18089076 Dirname of runDIR = /tmp Tar archive name = st_st161905.18089076 ### 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_st161905.18089076 (/tmp/st_st161905.18089076=/tmp/st_st161905.18089076) TURBOMOLE_MODE = compute PARA_ARCH = SMP PARNODES = 24 ### Copying input files for job (if required): '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/1_Li1/chemshell_job.sh' -> '/tmp/st_st161905.18089076/chemshell_job.sh' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/1_Li1/crest_best.xyz' -> '/tmp/st_st161905.18089076/crest_best.xyz' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/1_Li1/opt.chm' -> '/tmp/st_st161905.18089076/opt.chm' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/1_Li1/opt.err' -> '/tmp/st_st161905.18089076/opt.err' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/1_Li1/opt.out' -> '/tmp/st_st161905.18089076/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 Masses used: set mass { 12.0000000000 12.0000000000 12.0000000000 1.0078250000 12.0000000000 12.0000000000 12.0000000000 1.0078250000 12.0000000000 12.0000000000 12.0000000000 12.0000000000 12.0000000000 12.0000000000 12.0000000000 12.0000000000 12.0000000000 12.0000000000 1.0078250000 1.0078250000 1.0078250000 1.0078250000 1.0078250000 1.0078250000 31.9720700000 31.9720700000 31.9720700000 31.9720700000 7.0160030000 } *********************************************************************** ** ** ** --------------------- ** ** 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 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 ................................ 29 Number of input geometries ..................... 1 Variables to be optimised ...................... 87 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: 0.75763634 Energy calculation finished, energy: -2.211767679E+03 Testing convergence in cycle 1 Max grad 2.7524E-03 Target: 4.5000E-04 converged? no component 41 RMS grad 1.1329E-03 Target: 3.0000E-04 converged? no Predicted step length 2.000E-02 Trust radius 1.000E-01 dl-find/turbomole/=============================== Tstep: 39.5 Ttot: 39.6 == eandg Spin: 0.75762203 Energy calculation finished, energy: -2.211767847E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 2 Energy 1.6852E-04 Target: 1.0000E-06 converged? no Max step 5.2095E-03 Target: 1.8000E-03 converged? no component 41 RMS step 2.1442E-03 Target: 1.2000E-03 converged? no Max grad 2.4254E-03 Target: 4.5000E-04 converged? no component 41 RMS grad 8.3657E-04 Target: 3.0000E-04 converged? no Predicted step length 7.308E-02 Trust radius 2.000E-01 dl-find/turbomole/=============================== Tstep: 15.4 Ttot: 55.0 == eandg Spin: 0.75757344 Energy calculation finished, energy: -2.211768255E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 3 Energy 4.0832E-04 Target: 1.0000E-06 converged? no Max step 2.2508E-02 Target: 1.8000E-03 converged? no component 41 RMS step 7.8349E-03 Target: 1.2000E-03 converged? no Max grad 2.3302E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 8.2724E-04 Target: 3.0000E-04 converged? no Predicted step length 9.258E-02 Trust radius 4.000E-01 dl-find/turbomole/=============================== Tstep: 16.8 Ttot: 71.7 == eandg Spin: 0.75752830 Energy calculation finished, energy: -2.211768576E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 4 Energy 3.2016E-04 Target: 1.0000E-06 converged? no Max step 3.2500E-02 Target: 1.8000E-03 converged? no component 87 RMS step 9.9261E-03 Target: 1.2000E-03 converged? no Max grad 2.1107E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 7.0647E-04 Target: 3.0000E-04 converged? no Predicted step length 1.458E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 16.7 Ttot: 88.4 == eandg Spin: 0.75754492 Energy calculation finished, energy: -2.211769014E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 5 Energy 4.3869E-04 Target: 1.0000E-06 converged? no Max step 7.1768E-02 Target: 1.8000E-03 converged? no component 87 RMS step 1.5631E-02 Target: 1.2000E-03 converged? no Max grad 1.8896E-03 Target: 4.5000E-04 converged? no component 87 RMS grad 6.0204E-04 Target: 3.0000E-04 converged? no Predicted step length 2.698E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 16.7 Ttot: 105.2 == eandg Spin: 0.75756910 Energy calculation finished, energy: -2.211768946E+03 Rejecting step, energy 6.865E-05 higher Trust radius 1.349E-01 dl-find/turbomole/=============================== Tstep: 17.1 Ttot: 122.3 == eandg Spin: 0.75757190 Energy calculation finished, energy: -2.211769209E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 7 Energy 1.9442E-04 Target: 1.0000E-06 converged? no Max step 8.1811E-02 Target: 1.8000E-03 converged? no component 87 RMS step 1.4464E-02 Target: 1.2000E-03 converged? no Max grad 5.1273E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 1.0278E-03 Target: 3.0000E-04 converged? no Predicted step length 1.217E-01 Trust radius 2.698E-01 dl-find/turbomole/=============================== Tstep: 16.5 Ttot: 138.7 == eandg Spin: 0.75760702 Energy calculation finished, energy: -2.211769484E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 8 Energy 2.7499E-04 Target: 1.0000E-06 converged? no Max step 7.2369E-02 Target: 1.8000E-03 converged? no component 87 RMS step 1.3044E-02 Target: 1.2000E-03 converged? no Max grad 1.4578E-03 Target: 4.5000E-04 converged? no component 87 RMS grad 3.8896E-04 Target: 3.0000E-04 converged? no Predicted step length 3.836E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 15.2 Ttot: 153.9 == eandg Spin: 0.75764094 Energy calculation finished, energy: -2.211769553E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 9 Energy 6.9624E-05 Target: 1.0000E-06 converged? no Max step 2.6037E-02 Target: 1.8000E-03 converged? no component 87 RMS step 4.1131E-03 Target: 1.2000E-03 converged? no Max grad 1.3913E-03 Target: 4.5000E-04 converged? no component 87 RMS grad 3.1395E-04 Target: 3.0000E-04 converged? no Predicted step length 1.077E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 15.4 Ttot: 169.2 == eandg Spin: 0.75764285 Energy calculation finished, energy: -2.211769724E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 10 Energy 1.7027E-04 Target: 1.0000E-06 converged? no Max step 8.3554E-02 Target: 1.8000E-03 converged? no component 87 RMS step 1.1550E-02 Target: 1.2000E-03 converged? no Max grad 1.1913E-03 Target: 4.5000E-04 converged? no component 87 RMS grad 3.2981E-04 Target: 3.0000E-04 converged? no Predicted step length 1.937E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 15.6 Ttot: 184.8 == eandg Spin: 0.75760468 Energy calculation finished, energy: -2.211769754E+03 Testing convergence in cycle 11 Energy 3.0597E-05 Target: 1.0000E-06 converged? no Max step 1.5695E-01 Target: 1.8000E-03 converged? no component 87 RMS step 2.0765E-02 Target: 1.2000E-03 converged? no Max grad 6.3111E-03 Target: 4.5000E-04 converged? no component 70 RMS grad 1.4116E-03 Target: 3.0000E-04 converged? no Predicted step length 3.030E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 16.0 Ttot: 200.8 == eandg Spin: 0.75756857 Energy calculation finished, energy: -2.211769966E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 12 Energy 2.1191E-04 Target: 1.0000E-06 converged? no Max step 1.3389E-02 Target: 1.8000E-03 converged? no component 70 RMS step 3.2481E-03 Target: 1.2000E-03 converged? no Max grad 1.4886E-03 Target: 4.5000E-04 converged? no component 67 RMS grad 3.8808E-04 Target: 3.0000E-04 converged? no Predicted step length 3.320E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 14.9 Ttot: 215.7 == eandg Spin: 0.75753986 Energy calculation finished, energy: -2.211770033E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 13 Energy 6.7327E-05 Target: 1.0000E-06 converged? no Max step 2.4370E-02 Target: 1.8000E-03 converged? no component 87 RMS step 3.5590E-03 Target: 1.2000E-03 converged? no Max grad 8.7129E-04 Target: 4.5000E-04 converged? no component 16 RMS grad 2.8618E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.166E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 13.8 Ttot: 229.5 == eandg Spin: 0.75748092 Energy calculation finished, energy: -2.211770170E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 14 Energy 1.3670E-04 Target: 1.0000E-06 converged? no Max step 9.4963E-02 Target: 1.8000E-03 converged? no component 87 RMS step 1.2496E-02 Target: 1.2000E-03 converged? no Max grad 9.7600E-04 Target: 4.5000E-04 converged? no component 71 RMS grad 3.4387E-04 Target: 3.0000E-04 converged? no Predicted step length 1.562E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 15.7 Ttot: 245.2 == eandg Spin: 0.75740430 Energy calculation finished, energy: -2.211770318E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 15 Energy 1.4764E-04 Target: 1.0000E-06 converged? no Max step 1.2881E-01 Target: 1.8000E-03 converged? no component 87 RMS step 1.6745E-02 Target: 1.2000E-03 converged? no Max grad 2.8299E-03 Target: 4.5000E-04 converged? no component 67 RMS grad 5.0850E-04 Target: 3.0000E-04 converged? no Predicted step length 2.336E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 17.6 Ttot: 262.8 == eandg Spin: 0.75731575 Energy calculation finished, energy: -2.211770444E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 16 Energy 1.2613E-04 Target: 1.0000E-06 converged? no Max step 1.9058E-01 Target: 1.8000E-03 converged? no component 87 RMS step 2.5041E-02 Target: 1.2000E-03 converged? no Max grad 2.6149E-03 Target: 4.5000E-04 converged? no component 70 RMS grad 5.7547E-04 Target: 3.0000E-04 converged? no Predicted step length 5.548E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 19.6 Ttot: 282.5 == eandg Spin: 0.75731114 Energy calculation finished, energy: -2.211770498E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 17 Energy 5.3810E-05 Target: 1.0000E-06 converged? no Max step 4.3378E-02 Target: 1.8000E-03 converged? no component 87 RMS step 5.9483E-03 Target: 1.2000E-03 converged? no Max grad 8.1574E-04 Target: 4.5000E-04 converged? no component 16 RMS grad 2.0396E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.193E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 14.7 Ttot: 297.1 == eandg Spin: 0.75731056 Energy calculation finished, energy: -2.211770518E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 18 Energy 2.0290E-05 Target: 1.0000E-06 converged? no Max step 8.9106E-03 Target: 1.8000E-03 converged? no component 37 RMS step 2.3513E-03 Target: 1.2000E-03 converged? no Max grad 6.3102E-04 Target: 4.5000E-04 converged? no component 16 RMS grad 2.0307E-04 Target: 3.0000E-04 converged? yes Predicted step length 4.497E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 12.9 Ttot: 310.0 == eandg Spin: 0.75730207 Energy calculation finished, energy: -2.211770567E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 19 Energy 4.9015E-05 Target: 1.0000E-06 converged? no Max step 1.8903E-02 Target: 1.8000E-03 converged? no component 80 RMS step 4.8210E-03 Target: 1.2000E-03 converged? no Max grad 1.0130E-03 Target: 4.5000E-04 converged? no component 70 RMS grad 2.3144E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.074E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 13.0 Ttot: 323.0 == eandg Spin: 0.75726455 Energy calculation finished, energy: -2.211770659E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 20 Energy 9.1626E-05 Target: 1.0000E-06 converged? no Max step 6.1928E-02 Target: 1.8000E-03 converged? no component 87 RMS step 1.1510E-02 Target: 1.2000E-03 converged? no Max grad 1.7307E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 3.4494E-04 Target: 3.0000E-04 converged? no Predicted step length 1.843E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 14.7 Ttot: 337.7 == eandg Spin: 0.75718301 Energy calculation finished, energy: -2.211770682E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 21 Energy 2.3586E-05 Target: 1.0000E-06 converged? no Max step 1.1296E-01 Target: 1.8000E-03 converged? no component 87 RMS step 1.9764E-02 Target: 1.2000E-03 converged? no Max grad 2.5238E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 5.3750E-04 Target: 3.0000E-04 converged? no Predicted step length 3.380E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 16.8 Ttot: 354.5 == eandg Spin: 0.75715616 Energy calculation finished, energy: -2.211770736E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 22 Energy 5.3344E-05 Target: 1.0000E-06 converged? no Max step 1.3761E-02 Target: 1.8000E-03 converged? no component 87 RMS step 3.6234E-03 Target: 1.2000E-03 converged? no Max grad 5.4929E-04 Target: 4.5000E-04 converged? no component 2 RMS grad 1.7928E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.143E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 14.4 Ttot: 369.0 == eandg Spin: 0.75714083 Energy calculation finished, energy: -2.211770759E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 23 Energy 2.3730E-05 Target: 1.0000E-06 converged? no Max step 9.3752E-03 Target: 1.8000E-03 converged? no component 80 RMS step 2.2974E-03 Target: 1.2000E-03 converged? no Max grad 5.7951E-04 Target: 4.5000E-04 converged? no component 2 RMS grad 1.9151E-04 Target: 3.0000E-04 converged? yes Predicted step length 7.713E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 12.8 Ttot: 381.7 == eandg Spin: 0.75711358 Energy calculation finished, energy: -2.211770802E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 24 Energy 4.2795E-05 Target: 1.0000E-06 converged? no Max step 4.2522E-02 Target: 1.8000E-03 converged? no component 80 RMS step 8.2691E-03 Target: 1.2000E-03 converged? no Max grad 1.2486E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 3.0601E-04 Target: 3.0000E-04 converged? no Predicted step length 1.727E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 14.4 Ttot: 396.2 == eandg Spin: 0.75705461 Energy calculation finished, energy: -2.211770906E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 25 Energy 1.0342E-04 Target: 1.0000E-06 converged? no Max step 1.0199E-01 Target: 1.8000E-03 converged? no component 80 RMS step 1.8520E-02 Target: 1.2000E-03 converged? no Max grad 1.9557E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 4.2630E-04 Target: 3.0000E-04 converged? no Predicted step length 4.492E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 16.7 Ttot: 412.8 == eandg Spin: 0.75690569 Energy calculation finished, energy: -2.211770948E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 26 Energy 4.2935E-05 Target: 1.0000E-06 converged? no Max step 2.6998E-01 Target: 1.8000E-03 converged? no component 80 RMS step 4.8158E-02 Target: 1.2000E-03 converged? no Max grad 7.6543E-03 Target: 4.5000E-04 converged? no component 10 RMS grad 1.2453E-03 Target: 3.0000E-04 converged? no Predicted step length 1.381E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 19.1 Ttot: 431.9 == eandg Spin: 0.75681771 Energy calculation finished, energy: -2.211771138E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 27 Energy 1.8959E-04 Target: 1.0000E-06 converged? no Max step 8.4063E-02 Target: 1.8000E-03 converged? no component 80 RMS step 1.4803E-02 Target: 1.2000E-03 converged? no Max grad 1.7085E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 4.6205E-04 Target: 3.0000E-04 converged? no Predicted step length 1.257E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 16.7 Ttot: 448.6 == eandg Spin: 0.75673640 Energy calculation finished, energy: -2.211771234E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 28 Energy 9.5573E-05 Target: 1.0000E-06 converged? no Max step 7.8902E-02 Target: 1.8000E-03 converged? no component 80 RMS step 1.3474E-02 Target: 1.2000E-03 converged? no Max grad 8.7983E-04 Target: 4.5000E-04 converged? no component 10 RMS grad 2.9608E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.398E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 16.8 Ttot: 465.4 == eandg Spin: 0.75658656 Energy calculation finished, energy: -2.211771312E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 29 Energy 7.8619E-05 Target: 1.0000E-06 converged? no Max step 1.5037E-01 Target: 1.8000E-03 converged? no component 80 RMS step 2.5706E-02 Target: 1.2000E-03 converged? no Max grad 1.3702E-03 Target: 4.5000E-04 converged? no component 10 RMS grad 3.5259E-04 Target: 3.0000E-04 converged? no Predicted step length 2.433E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.9 Ttot: 489.3 == eandg Spin: 0.75653396 Energy calculation finished, energy: -2.211771406E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 30 Energy 9.3394E-05 Target: 1.0000E-06 converged? no Max step 1.5394E-01 Target: 1.8000E-03 converged? no component 80 RMS step 2.6087E-02 Target: 1.2000E-03 converged? no Max grad 1.3710E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 3.5918E-04 Target: 3.0000E-04 converged? no Predicted step length 5.488E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 15.9 Ttot: 505.2 == eandg Spin: 0.75638820 Energy calculation finished, energy: -2.211771283E+03 Rejecting step, energy 1.222E-04 higher Trust radius 2.500E-01 dl-find/turbomole/=============================== Tstep: 19.8 Ttot: 525.1 == eandg Spin: 0.75638818 Energy calculation finished, energy: -2.211771422E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 32 Energy 1.5905E-05 Target: 1.0000E-06 converged? no Max step 1.5937E-01 Target: 1.8000E-03 converged? no component 80 RMS step 2.6803E-02 Target: 1.2000E-03 converged? no Max grad 3.7585E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 7.7211E-04 Target: 3.0000E-04 converged? no Predicted step length 2.176E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 15.8 Ttot: 540.9 == eandg Spin: 0.75634819 Energy calculation finished, energy: -2.211771540E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 33 Energy 1.1854E-04 Target: 1.0000E-06 converged? no Max step 1.3712E-01 Target: 1.8000E-03 converged? no component 80 RMS step 2.3329E-02 Target: 1.2000E-03 converged? no Max grad 1.0504E-03 Target: 4.5000E-04 converged? no component 62 RMS grad 3.1977E-04 Target: 3.0000E-04 converged? no Predicted step length 7.738E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 15.9 Ttot: 556.9 == eandg Spin: 0.75630960 Energy calculation finished, energy: -2.211771582E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 34 Energy 4.1745E-05 Target: 1.0000E-06 converged? no Max step 4.6777E-02 Target: 1.8000E-03 converged? no component 80 RMS step 8.2965E-03 Target: 1.2000E-03 converged? no Max grad 6.5320E-04 Target: 4.5000E-04 converged? no component 28 RMS grad 2.5828E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.769E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 17.5 Ttot: 574.4 == eandg Spin: 0.75627015 Energy calculation finished, energy: -2.211771774E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 35 Energy 1.9168E-04 Target: 1.0000E-06 converged? no Max step 1.1031E-01 Target: 1.8000E-03 converged? no component 80 RMS step 1.8971E-02 Target: 1.2000E-03 converged? no Max grad 1.1473E-03 Target: 4.5000E-04 converged? no component 44 RMS grad 3.4963E-04 Target: 3.0000E-04 converged? no Predicted step length 2.822E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 15.8 Ttot: 590.1 == eandg Spin: 0.75619486 Energy calculation finished, energy: -2.211771839E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 36 Energy 6.5310E-05 Target: 1.0000E-06 converged? no Max step 1.7934E-01 Target: 1.8000E-03 converged? no component 80 RMS step 3.0256E-02 Target: 1.2000E-03 converged? no Max grad 1.6913E-03 Target: 4.5000E-04 converged? no component 23 RMS grad 3.9467E-04 Target: 3.0000E-04 converged? no Predicted step length 7.076E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 20.1 Ttot: 610.2 == eandg Spin: 0.75610422 Energy calculation finished, energy: -2.211771826E+03 Rejecting step, energy 1.286E-05 higher Trust radius 2.500E-01 dl-find/turbomole/=============================== Tstep: 19.3 Ttot: 629.6 == eandg Spin: 0.75611064 Energy calculation finished, energy: -2.211771866E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 38 Energy 2.6927E-05 Target: 1.0000E-06 converged? no Max step 1.6057E-01 Target: 1.8000E-03 converged? no component 80 RMS step 2.6803E-02 Target: 1.2000E-03 converged? no Max grad 3.7967E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 7.6799E-04 Target: 3.0000E-04 converged? no Predicted step length 2.120E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 16.9 Ttot: 646.4 == eandg Spin: 0.75608559 Energy calculation finished, energy: -2.211772075E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 39 Energy 2.0891E-04 Target: 1.0000E-06 converged? no Max step 1.3758E-01 Target: 1.8000E-03 converged? no component 80 RMS step 2.2728E-02 Target: 1.2000E-03 converged? no Max grad 9.2142E-04 Target: 4.5000E-04 converged? no component 44 RMS grad 2.6121E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.442E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 16.6 Ttot: 663.0 == eandg Spin: 0.75606381 Energy calculation finished, energy: -2.211772137E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 40 Energy 6.2154E-05 Target: 1.0000E-06 converged? no Max step 8.8412E-02 Target: 1.8000E-03 converged? no component 80 RMS step 1.5461E-02 Target: 1.2000E-03 converged? no Max grad 4.7631E-04 Target: 4.5000E-04 converged? no component 85 RMS grad 1.8034E-04 Target: 3.0000E-04 converged? yes Predicted step length 9.211E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 14.9 Ttot: 677.9 == eandg Spin: 0.75604409 Energy calculation finished, energy: -2.211772152E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 41 Energy 1.5128E-05 Target: 1.0000E-06 converged? no Max step 5.7191E-02 Target: 1.8000E-03 converged? no component 80 RMS step 9.8753E-03 Target: 1.2000E-03 converged? no Max grad 6.7314E-04 Target: 4.5000E-04 converged? no component 56 RMS grad 1.8453E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.919E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 14.6 Ttot: 692.5 == eandg Spin: 0.75600698 Energy calculation finished, energy: -2.211772187E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 42 Energy 3.5359E-05 Target: 1.0000E-06 converged? no Max step 1.1529E-01 Target: 1.8000E-03 converged? no component 80 RMS step 2.0571E-02 Target: 1.2000E-03 converged? no Max grad 4.9783E-04 Target: 4.5000E-04 converged? no component 85 RMS grad 1.5080E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.778E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 17.6 Ttot: 710.0 == eandg Spin: 0.75598112 Energy calculation finished, energy: -2.211772220E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 43 Energy 3.2666E-05 Target: 1.0000E-06 converged? no Max step 9.9561E-02 Target: 1.8000E-03 converged? no component 85 RMS step 1.9066E-02 Target: 1.2000E-03 converged? no Max grad 5.9589E-04 Target: 4.5000E-04 converged? no component 71 RMS grad 1.9532E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.941E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 16.5 Ttot: 726.6 == eandg Spin: 0.75594809 Energy calculation finished, energy: -2.211772233E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 44 Energy 1.3155E-05 Target: 1.0000E-06 converged? no Max step 1.5307E-01 Target: 1.8000E-03 converged? no component 80 RMS step 3.1534E-02 Target: 1.2000E-03 converged? no Max grad 7.8095E-04 Target: 4.5000E-04 converged? no component 32 RMS grad 2.7792E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.853E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 15.2 Ttot: 741.8 == eandg Spin: 0.75591957 Energy calculation finished, energy: -2.211772307E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 45 Energy 7.3412E-05 Target: 1.0000E-06 converged? no Max step 1.1187E-01 Target: 1.8000E-03 converged? no component 85 RMS step 1.9861E-02 Target: 1.2000E-03 converged? no Max grad 5.8948E-04 Target: 4.5000E-04 converged? no component 32 RMS grad 2.2513E-04 Target: 3.0000E-04 converged? yes Predicted step length 4.614E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 16.7 Ttot: 758.5 == eandg Spin: 0.75587590 Energy calculation finished, energy: -2.211772358E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 46 Energy 5.1401E-05 Target: 1.0000E-06 converged? no Max step 3.0402E-01 Target: 1.8000E-03 converged? no component 85 RMS step 4.9466E-02 Target: 1.2000E-03 converged? no Max grad 8.6069E-04 Target: 4.5000E-04 converged? no component 20 RMS grad 2.9974E-04 Target: 3.0000E-04 converged? yes Predicted step length 6.672E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 18.8 Ttot: 777.4 == eandg Spin: 0.75582764 Energy calculation finished, energy: -2.211772563E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 47 Energy 2.0485E-04 Target: 1.0000E-06 converged? no Max step 3.2516E-01 Target: 1.8000E-03 converged? no component 85 RMS step 5.3606E-02 Target: 1.2000E-03 converged? no Max grad 9.5302E-04 Target: 4.5000E-04 converged? no component 20 RMS grad 3.5070E-04 Target: 3.0000E-04 converged? no Predicted step length 1.617E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 18.7 Ttot: 796.0 == eandg Spin: 0.75578314 Energy calculation finished, energy: -2.211772678E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 48 Energy 1.1532E-04 Target: 1.0000E-06 converged? no Max step 3.3395E-01 Target: 1.8000E-03 converged? no component 85 RMS step 5.3606E-02 Target: 1.2000E-03 converged? no Max grad 1.0619E-03 Target: 4.5000E-04 converged? no component 26 RMS grad 3.4291E-04 Target: 3.0000E-04 converged? no Predicted step length 1.537E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 18.7 Ttot: 814.7 == eandg Spin: 0.75574445 Energy calculation finished, energy: -2.211772802E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 49 Energy 1.2402E-04 Target: 1.0000E-06 converged? no Max step 3.4873E-01 Target: 1.8000E-03 converged? no component 85 RMS step 5.3606E-02 Target: 1.2000E-03 converged? no Max grad 7.4857E-04 Target: 4.5000E-04 converged? no component 20 RMS grad 2.6766E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.089E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 18.6 Ttot: 833.4 == eandg Spin: 0.75570942 Energy calculation finished, energy: -2.211772979E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 50 Energy 1.7648E-04 Target: 1.0000E-06 converged? no Max step 3.5688E-01 Target: 1.8000E-03 converged? no component 85 RMS step 5.3606E-02 Target: 1.2000E-03 converged? no Max grad 6.5397E-04 Target: 4.5000E-04 converged? no component 1 RMS grad 2.2465E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.137E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 18.8 Ttot: 852.2 == eandg Spin: 0.75566899 Energy calculation finished, energy: -2.211773028E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 51 Energy 4.9685E-05 Target: 1.0000E-06 converged? no Max step 3.4413E-01 Target: 1.8000E-03 converged? no component 85 RMS step 5.3606E-02 Target: 1.2000E-03 converged? no Max grad 7.7129E-04 Target: 4.5000E-04 converged? no component 4 RMS grad 2.4073E-04 Target: 3.0000E-04 converged? yes Predicted step length 6.006E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 20.3 Ttot: 872.5 == eandg Spin: 0.75564788 Energy calculation finished, energy: -2.211773043E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 52 Energy 1.4498E-05 Target: 1.0000E-06 converged? no Max step 3.6667E-01 Target: 1.8000E-03 converged? no component 85 RMS step 5.3606E-02 Target: 1.2000E-03 converged? no Max grad 5.6028E-04 Target: 4.5000E-04 converged? no component 43 RMS grad 2.2297E-04 Target: 3.0000E-04 converged? yes Predicted step length 3.725E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 18.8 Ttot: 891.3 == eandg Spin: 0.75561215 Energy calculation finished, energy: -2.211773079E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 53 Energy 3.6108E-05 Target: 1.0000E-06 converged? no Max step 2.2574E-01 Target: 1.8000E-03 converged? no component 85 RMS step 3.9936E-02 Target: 1.2000E-03 converged? no Max grad 8.7237E-04 Target: 4.5000E-04 converged? no component 20 RMS grad 2.7021E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.786E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 20.4 Ttot: 911.7 == eandg Spin: 0.75559671 Energy calculation finished, energy: -2.211773110E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 54 Energy 3.1549E-05 Target: 1.0000E-06 converged? no Max step 9.1386E-02 Target: 1.8000E-03 converged? no component 85 RMS step 1.9151E-02 Target: 1.2000E-03 converged? no Max grad 5.3404E-04 Target: 4.5000E-04 converged? no component 18 RMS grad 1.6133E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.019E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 19.6 Ttot: 931.3 == eandg Spin: 0.75559057 Energy calculation finished, energy: -2.211773264E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 55 Energy 1.5342E-04 Target: 1.0000E-06 converged? no Max step 3.9776E-02 Target: 1.8000E-03 converged? no component 85 RMS step 1.0921E-02 Target: 1.2000E-03 converged? no Max grad 4.2806E-04 Target: 4.5000E-04 converged? yes component 31 RMS grad 1.4535E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.463E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 15.1 Ttot: 946.4 == eandg Spin: 0.75557542 Energy calculation finished, energy: -2.211773312E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 56 Energy 4.8530E-05 Target: 1.0000E-06 converged? no Max step 7.9705E-02 Target: 1.8000E-03 converged? no component 85 RMS step 1.5688E-02 Target: 1.2000E-03 converged? no Max grad 7.0812E-04 Target: 4.5000E-04 converged? no component 4 RMS grad 1.8601E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.716E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 19.5 Ttot: 965.9 == eandg Spin: 0.75557511 Energy calculation finished, energy: -2.211773355E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 57 Energy 4.2814E-05 Target: 1.0000E-06 converged? no Max step 8.2320E-02 Target: 1.8000E-03 converged? no component 80 RMS step 1.8397E-02 Target: 1.2000E-03 converged? no Max grad 5.2652E-04 Target: 4.5000E-04 converged? no component 34 RMS grad 1.9477E-04 Target: 3.0000E-04 converged? yes Predicted step length 5.356E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 15.8 Ttot: 981.7 == eandg Spin: 0.75554520 Energy calculation finished, energy: -2.211773215E+03 Rejecting step, energy 1.399E-04 higher Trust radius 2.500E-01 dl-find/turbomole/=============================== Tstep: 19.2 Ttot: 1000.9 == eandg Spin: 0.75555701 Energy calculation finished, energy: -2.211773414E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 59 Energy 5.8744E-05 Target: 1.0000E-06 converged? no Max step 1.8390E-01 Target: 1.8000E-03 converged? no component 85 RMS step 2.6803E-02 Target: 1.2000E-03 converged? no Max grad 1.8068E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 4.4781E-04 Target: 3.0000E-04 converged? no Predicted step length 1.998E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 18.7 Ttot: 1019.6 == eandg Spin: 0.75554757 Energy calculation finished, energy: -2.211773323E+03 Rejecting step, energy 9.065E-05 higher Trust radius 9.992E-02 dl-find/turbomole/=============================== Tstep: 16.9 Ttot: 1036.4 == eandg Spin: 0.75555108 Energy calculation finished, energy: -2.211773370E+03 Rejecting step, energy 4.356E-05 higher Trust radius 4.996E-02 dl-find/turbomole/=============================== Tstep: 16.3 Ttot: 1052.7 == eandg Spin: 0.75555387 Energy calculation finished, energy: -2.211773359E+03 Rejecting step, energy 5.459E-05 higher Trust radius 2.498E-02 dl-find/turbomole/=============================== Tstep: 14.2 Ttot: 1067.0 == eandg Spin: 0.75555554 Energy calculation finished, energy: -2.211773362E+03 Rejecting step, energy 5.163E-05 higher Trust radius 1.249E-02 dl-find/turbomole/=============================== Tstep: 13.3 Ttot: 1080.3 == eandg Spin: 0.75555616 Energy calculation finished, energy: -2.211773419E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 64 Energy 4.8940E-06 Target: 1.0000E-06 converged? no Max step 9.7518E-03 Target: 1.8000E-03 converged? no component 85 RMS step 1.3390E-03 Target: 1.2000E-03 converged? no Max grad 1.6908E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 4.2156E-04 Target: 3.0000E-04 converged? no Predicted step length 3.989E-01 Trust radius 2.498E-02 dl-find/turbomole/=============================== Tstep: 11.1 Ttot: 1091.4 == eandg Spin: 0.75555579 Energy calculation finished, energy: -2.211773354E+03 Rejecting step, energy 6.497E-05 higher Trust radius 1.249E-02 dl-find/turbomole/=============================== Tstep: 12.6 Ttot: 1104.0 == eandg Spin: 0.75555627 Energy calculation finished, energy: -2.211773361E+03 Rejecting step, energy 5.796E-05 higher Trust radius 6.245E-03 dl-find/turbomole/=============================== Tstep: 12.2 Ttot: 1116.3 == eandg Spin: 0.75555641 Energy calculation finished, energy: -2.211773420E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 67 Energy 1.1500E-06 Target: 1.0000E-06 converged? no Max step 4.8039E-03 Target: 1.8000E-03 converged? no component 85 RMS step 6.6951E-04 Target: 1.2000E-03 converged? yes Max grad 1.6580E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 4.1399E-04 Target: 3.0000E-04 converged? no Predicted step length 3.543E-01 Trust radius 1.249E-02 dl-find/turbomole/=============================== Tstep: 12.4 Ttot: 1128.6 == eandg Spin: 0.75555703 Energy calculation finished, energy: -2.211773424E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 68 Energy 4.1210E-06 Target: 1.0000E-06 converged? no Max step 7.5818E-03 Target: 1.8000E-03 converged? no component 80 RMS step 1.3390E-03 Target: 1.2000E-03 converged? no Max grad 1.5843E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 3.9721E-04 Target: 3.0000E-04 converged? no Predicted step length 1.948E-01 Trust radius 2.498E-02 dl-find/turbomole/=============================== Tstep: 11.7 Ttot: 1140.3 == eandg Spin: 0.75555613 Energy calculation finished, energy: -2.211773366E+03 Rejecting step, energy 5.770E-05 higher Trust radius 1.249E-02 dl-find/turbomole/=============================== Tstep: 13.4 Ttot: 1153.7 == eandg Spin: 0.75555666 Energy calculation finished, energy: -2.211773359E+03 Rejecting step, energy 6.471E-05 higher Trust radius 6.245E-03 dl-find/turbomole/=============================== Tstep: 11.8 Ttot: 1165.5 == eandg Spin: 0.75555698 Energy calculation finished, energy: -2.211773367E+03 Rejecting step, energy 5.671E-05 higher Trust radius 3.122E-03 dl-find/turbomole/=============================== Tstep: 11.7 Ttot: 1177.2 == eandg Spin: 0.75555704 Energy calculation finished, energy: -2.211773426E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 72 Energy 2.1390E-06 Target: 1.0000E-06 converged? no Max step 2.1842E-03 Target: 1.8000E-03 converged? no component 85 RMS step 3.3475E-04 Target: 1.2000E-03 converged? yes Max grad 1.5487E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 3.8854E-04 Target: 3.0000E-04 converged? no Predicted step length 3.103E-01 Trust radius 6.245E-03 dl-find/turbomole/=============================== Tstep: 12.3 Ttot: 1189.5 == eandg Spin: 0.75555739 Energy calculation finished, energy: -2.211773369E+03 Rejecting step, energy 5.757E-05 higher Trust radius 3.122E-03 dl-find/turbomole/=============================== Tstep: 11.1 Ttot: 1200.6 == eandg Spin: 0.75555722 Energy calculation finished, energy: -2.211773428E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 74 Energy 1.7310E-06 Target: 1.0000E-06 converged? no Max step 1.3649E-03 Target: 1.8000E-03 converged? yes component 80 RMS step 3.3475E-04 Target: 1.2000E-03 converged? yes Max grad 1.5208E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 3.8212E-04 Target: 3.0000E-04 converged? no Predicted step length 2.075E-01 Trust radius 6.245E-03 dl-find/turbomole/=============================== Tstep: 12.4 Ttot: 1213.0 == eandg Spin: 0.75555744 Energy calculation finished, energy: -2.211773368E+03 Rejecting step, energy 5.957E-05 higher Trust radius 3.122E-03 dl-find/turbomole/=============================== Tstep: 11.0 Ttot: 1224.0 == eandg Spin: 0.75555748 Energy calculation finished, energy: -2.211773369E+03 Rejecting step, energy 5.919E-05 higher Trust radius 1.561E-03 dl-find/turbomole/=============================== Tstep: 9.9 Ttot: 1233.9 == eandg Spin: 0.75555748 Energy calculation finished, energy: -2.211773368E+03 Rejecting step, energy 6.001E-05 higher Trust radius 7.806E-04 dl-find/turbomole/=============================== Tstep: 9.8 Ttot: 1243.7 == eandg Spin: 0.75555747 Energy calculation finished, energy: -2.211773375E+03 Rejecting step, energy 5.261E-05 higher Trust radius 3.903E-04 dl-find/turbomole/=============================== Tstep: 9.8 Ttot: 1253.4 == eandg Spin: 0.75555748 Energy calculation finished, energy: -2.211773375E+03 Rejecting step, energy 5.282E-05 higher Trust radius 1.951E-04 dl-find/turbomole/=============================== Tstep: 8.9 Ttot: 1262.3 == eandg Spin: 0.75555732 Energy calculation finished, energy: -2.211773417E+03 Rejecting step, energy 1.146E-05 higher Trust radius 9.757E-05 dl-find/turbomole/=============================== Tstep: 12.3 Ttot: 1274.6 == eandg Spin: 0.75555731 Energy calculation finished, energy: -2.211773428E+03 Testing convergence in cycle 81 Energy 5.9000E-08 Target: 1.0000E-06 converged? yes Max step 4.9640E-05 Target: 1.8000E-03 converged? yes component 85 RMS step 1.0461E-05 Target: 1.2000E-03 converged? yes Max grad 1.5199E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 3.8190E-04 Target: 3.0000E-04 converged? no Predicted step length 1.909E-01 Trust radius 9.757E-05 dl-find/turbomole/=============================== Tstep: 8.8 Ttot: 1283.4 == eandg Spin: 0.75555732 Energy calculation finished, energy: -2.211773417E+03 Rejecting step, energy 1.152E-05 higher Trust radius 4.879E-05 dl-find/turbomole/=============================== Tstep: 8.8 Ttot: 1292.2 == eandg Spin: 0.75555733 Energy calculation finished, energy: -2.211773417E+03 Rejecting step, energy 1.155E-05 higher Trust radius 2.439E-05 dl-find/turbomole/=============================== Tstep: 8.6 Ttot: 1300.8 == eandg Spin: 0.75555734 Energy calculation finished, energy: -2.211773416E+03 Rejecting step, energy 1.157E-05 higher Trust radius 1.220E-05 dl-find/turbomole/=============================== Tstep: 8.5 Ttot: 1309.3 == eandg Spin: 0.75555732 Energy calculation finished, energy: -2.211773428E+03 Testing convergence in cycle 85 Energy 7.9999E-09 Target: 1.0000E-06 converged? yes Max step 8.5494E-06 Target: 1.8000E-03 converged? yes component 85 RMS step 1.3076E-06 Target: 1.2000E-03 converged? yes Max grad 1.5198E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 3.8186E-04 Target: 3.0000E-04 converged? no Predicted step length 9.895E-01 Trust radius 1.220E-05 dl-find/turbomole/=============================== Tstep: 8.8 Ttot: 1318.1 == eandg Spin: 0.75555733 Energy calculation finished, energy: -2.211773416E+03 Rejecting step, energy 1.158E-05 higher Trust radius 6.098E-06 dl-find/turbomole/=============================== Tstep: 8.7 Ttot: 1326.9 == eandg Spin: 0.75555734 Energy calculation finished, energy: -2.211773416E+03 Rejecting step, energy 1.158E-05 higher Trust radius 3.049E-06 dl-find/turbomole/=============================== Tstep: 8.5 Ttot: 1335.4 == eandg Spin: 0.75555734 Energy calculation finished, energy: -2.211773416E+03 Rejecting step, energy 1.158E-05 higher Trust radius 1.525E-06 dl-find/turbomole/=============================== Tstep: 8.6 Ttot: 1344.0 == eandg Spin: 0.75555735 Energy calculation finished, energy: -2.211773416E+03 Rejecting step, energy 1.158E-05 higher Trust radius 7.623E-07 dl-find/turbomole/=============================== Tstep: 8.3 Ttot: 1352.3 == eandg Spin: 0.75555735 Energy calculation finished, energy: -2.211773416E+03 Rejecting step, energy 1.158E-05 higher Trust radius 3.811E-07 dl-find/turbomole/=============================== Tstep: 8.3 Ttot: 1360.6 == eandg Spin: 0.75555733 Energy calculation finished, energy: -2.211773428E+03 Rejecting step, energy 0.000E+00 higher Trust radius 1.906E-07 dl-find/turbomole/=============================== Tstep: 8.8 Ttot: 1369.4 == eandg Spin: 0.75555733 Energy calculation finished, energy: -2.211773428E+03 Rejecting step, energy 0.000E+00 higher Trust radius 9.529E-08 Step too small, restarting optimiser. Restarting L-BFGS optimiser Testing convergence in cycle 92 Energy 0.0000E+00 Target: 1.0000E-06 converged? yes Max step 6.6165E-08 Target: 1.8000E-03 converged? yes component 85 RMS step 1.0216E-08 Target: 1.2000E-03 converged? yes Max grad 1.5198E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 3.8187E-04 Target: 3.0000E-04 converged? no Predicted step length 2.000E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 8.6 Ttot: 1378.0 == eandg Spin: 0.75555798 Energy calculation finished, energy: -2.211773370E+03 Rejecting step, energy 5.840E-05 higher Trust radius 1.000E-02 dl-find/turbomole/=============================== Tstep: 14.1 Ttot: 1392.1 == eandg Spin: 0.75555780 Energy calculation finished, energy: -2.211773391E+03 Rejecting step, energy 3.698E-05 higher Trust radius 5.000E-03 dl-find/turbomole/=============================== Tstep: 13.8 Ttot: 1405.9 == eandg Spin: 0.75555766 Energy calculation finished, energy: -2.211773388E+03 Rejecting step, energy 4.050E-05 higher Trust radius 2.500E-03 dl-find/turbomole/=============================== Tstep: 13.4 Ttot: 1419.3 == eandg Spin: 0.75555759 Energy calculation finished, energy: -2.211773382E+03 Rejecting step, energy 4.567E-05 higher Trust radius 1.250E-03 dl-find/turbomole/=============================== Tstep: 13.0 Ttot: 1432.4 == eandg Spin: 0.75555756 Energy calculation finished, energy: -2.211773379E+03 Rejecting step, energy 4.907E-05 higher Trust radius 6.250E-04 dl-find/turbomole/=============================== Tstep: 12.7 Ttot: 1445.1 == eandg Spin: 0.75555739 Energy calculation finished, energy: -2.211773419E+03 Rejecting step, energy 9.531E-06 higher Trust radius 3.125E-04 dl-find/turbomole/=============================== Tstep: 11.1 Ttot: 1456.2 == eandg Spin: 0.75555737 Energy calculation finished, energy: -2.211773418E+03 Rejecting step, energy 1.054E-05 higher Trust radius 1.563E-04 dl-find/turbomole/=============================== Tstep: 9.8 Ttot: 1466.0 == eandg Spin: 0.75555736 Energy calculation finished, energy: -2.211773417E+03 Rejecting step, energy 1.106E-05 higher Trust radius 7.813E-05 dl-find/turbomole/=============================== Tstep: 10.8 Ttot: 1476.8 == eandg Spin: 0.75555736 Energy calculation finished, energy: -2.211773417E+03 Rejecting step, energy 1.132E-05 higher Trust radius 3.906E-05 dl-find/turbomole/=============================== Tstep: 9.4 Ttot: 1486.2 == eandg Spin: 0.75555736 Energy calculation finished, energy: -2.211773417E+03 Rejecting step, energy 1.145E-05 higher Trust radius 1.953E-05 dl-find/turbomole/=============================== Tstep: 8.7 Ttot: 1494.9 == eandg Spin: 0.75555736 Energy calculation finished, energy: -2.211773417E+03 Rejecting step, energy 1.152E-05 higher Trust radius 9.766E-06 dl-find/turbomole/=============================== Tstep: 8.7 Ttot: 1503.6 == eandg Spin: 0.75555734 Energy calculation finished, energy: -2.211773428E+03 Testing convergence in cycle 104 Energy 3.3000E-08 Target: 1.0000E-06 converged? yes Max step 4.1670E-06 Target: 1.8000E-03 converged? yes component 56 RMS step 1.0470E-06 Target: 1.2000E-03 converged? yes Max grad 1.5182E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 3.8152E-04 Target: 3.0000E-04 converged? no Predicted step length 1.259E-02 Trust radius 9.766E-06 dl-find/turbomole/=============================== Tstep: 8.8 Ttot: 1512.4 == eandg Spin: 0.75555735 Energy calculation finished, energy: -2.211773417E+03 Rejecting step, energy 1.155E-05 higher Trust radius 4.883E-06 dl-find/turbomole/=============================== Tstep: 8.8 Ttot: 1521.2 == eandg Spin: 0.75555735 Energy calculation finished, energy: -2.211773417E+03 Rejecting step, energy 1.157E-05 higher Trust radius 2.441E-06 dl-find/turbomole/=============================== Tstep: 8.6 Ttot: 1529.8 == eandg Spin: 0.75555735 Energy calculation finished, energy: -2.211773417E+03 Rejecting step, energy 1.157E-05 higher Trust radius 1.221E-06 dl-find/turbomole/=============================== Tstep: 8.5 Ttot: 1538.3 == eandg Spin: 0.75555736 Energy calculation finished, energy: -2.211773417E+03 Rejecting step, energy 1.158E-05 higher Trust radius 6.104E-07 dl-find/turbomole/=============================== Tstep: 8.4 Ttot: 1546.7 == eandg Spin: 0.75555734 Energy calculation finished, energy: -2.211773428E+03 Testing convergence in cycle 109 Energy 2.0004E-09 Target: 1.0000E-06 converged? yes Max step 2.1399E-07 Target: 1.8000E-03 converged? yes component 56 RMS step 6.5437E-08 Target: 1.2000E-03 converged? yes Max grad 1.5179E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 3.8146E-04 Target: 3.0000E-04 converged? no Predicted step length 5.402E-03 Trust radius 6.104E-07 dl-find/turbomole/=============================== Tstep: 8.8 Ttot: 1555.5 == eandg Spin: 0.75555735 Energy calculation finished, energy: -2.211773417E+03 Rejecting step, energy 1.158E-05 higher Trust radius 3.052E-07 dl-find/turbomole/=============================== Tstep: 8.7 Ttot: 1564.2 == eandg Spin: 0.75555735 Energy calculation finished, energy: -2.211773417E+03 Rejecting step, energy 1.158E-05 higher Trust radius 1.526E-07 dl-find/turbomole/=============================== Tstep: 8.6 Ttot: 1572.9 == eandg Spin: 0.75555736 Energy calculation finished, energy: -2.211773417E+03 Rejecting step, energy 1.158E-05 higher Trust radius 7.629E-08 Step too small, restarting optimiser. Restarting L-BFGS optimiser Testing convergence in cycle 112 Energy 1.1582E-05 Target: 1.0000E-06 converged? no Max step 2.0620E-08 Target: 1.8000E-03 converged? yes component 65 RMS step 8.1796E-09 Target: 1.2000E-03 converged? yes Max grad 1.5180E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 3.8147E-04 Target: 3.0000E-04 converged? no Predicted step length 2.000E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 8.5 Ttot: 1581.4 == eandg Spin: 0.75555798 Energy calculation finished, energy: -2.211773370E+03 Rejecting step, energy 4.687E-05 higher Trust radius 1.000E-02 dl-find/turbomole/=============================== Tstep: 14.1 Ttot: 1595.5 == eandg Spin: 0.75555780 Energy calculation finished, energy: -2.211773391E+03 Rejecting step, energy 2.544E-05 higher Trust radius 5.000E-03 dl-find/turbomole/=============================== Tstep: 13.8 Ttot: 1609.2 == eandg Spin: 0.75555766 Energy calculation finished, energy: -2.211773388E+03 Rejecting step, energy 2.893E-05 higher Trust radius 2.500E-03 dl-find/turbomole/=============================== Tstep: 13.4 Ttot: 1622.7 == eandg Spin: 0.75555759 Energy calculation finished, energy: -2.211773382E+03 Rejecting step, energy 3.409E-05 higher Trust radius 1.250E-03 dl-find/turbomole/=============================== Tstep: 13.1 Ttot: 1635.7 == eandg Spin: 0.75555756 Energy calculation finished, energy: -2.211773379E+03 Rejecting step, energy 3.750E-05 higher Trust radius 6.250E-04 dl-find/turbomole/=============================== Tstep: 12.7 Ttot: 1648.5 == eandg Spin: 0.75555739 Energy calculation finished, energy: -2.211773419E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 118 Energy 2.0490E-06 Target: 1.0000E-06 converged? no Max step 2.6663E-04 Target: 1.8000E-03 converged? yes component 56 RMS step 6.7007E-05 Target: 1.2000E-03 converged? yes Max grad 1.4051E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 3.5769E-04 Target: 3.0000E-04 converged? no Predicted step length 1.101E-02 Trust radius 1.250E-03 dl-find/turbomole/=============================== Tstep: 11.0 Ttot: 1659.5 == eandg Spin: 0.75555755 Energy calculation finished, energy: -2.211773381E+03 Rejecting step, energy 3.781E-05 higher Trust radius 6.250E-04 dl-find/turbomole/=============================== Tstep: 11.8 Ttot: 1671.3 == eandg Spin: 0.75555757 Energy calculation finished, energy: -2.211773379E+03 Rejecting step, energy 3.958E-05 higher Trust radius 3.125E-04 dl-find/turbomole/=============================== Tstep: 11.2 Ttot: 1682.5 == eandg Spin: 0.75555756 Energy calculation finished, energy: -2.211773378E+03 Rejecting step, energy 4.050E-05 higher Trust radius 1.563E-04 dl-find/turbomole/=============================== Tstep: 11.0 Ttot: 1693.5 == eandg Spin: 0.75555755 Energy calculation finished, energy: -2.211773378E+03 Rejecting step, energy 4.098E-05 higher Trust radius 7.813E-05 dl-find/turbomole/=============================== Tstep: 9.7 Ttot: 1703.2 == eandg Spin: 0.75555737 Energy calculation finished, energy: -2.211773419E+03 Testing convergence in cycle 123 Energy 2.4400E-07 Target: 1.0000E-06 converged? yes Max step 2.6884E-05 Target: 1.8000E-03 converged? yes component 56 RMS step 8.3759E-06 Target: 1.2000E-03 converged? yes Max grad 1.3919E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 3.5490E-04 Target: 3.0000E-04 converged? no Predicted step length 1.303E-02 Trust radius 7.813E-05 dl-find/turbomole/=============================== Tstep: 12.3 Ttot: 1715.5 == eandg Spin: 0.75555754 Energy calculation finished, energy: -2.211773378E+03 Rejecting step, energy 4.124E-05 higher Trust radius 3.906E-05 dl-find/turbomole/=============================== Tstep: 12.3 Ttot: 1727.7 == eandg Spin: 0.75555755 Energy calculation finished, energy: -2.211773377E+03 Rejecting step, energy 4.135E-05 higher Trust radius 1.953E-05 dl-find/turbomole/=============================== Tstep: 8.8 Ttot: 1736.5 == eandg Spin: 0.75555737 Energy calculation finished, energy: -2.211773419E+03 Testing convergence in cycle 126 Energy 5.6000E-08 Target: 1.0000E-06 converged? yes Max step 5.2541E-06 Target: 1.8000E-03 converged? yes component 56 RMS step 2.0940E-06 Target: 1.2000E-03 converged? yes Max grad 1.3895E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 3.5436E-04 Target: 3.0000E-04 converged? no Predicted step length 1.808E-02 Trust radius 1.953E-05 dl-find/turbomole/=============================== Tstep: 12.3 Ttot: 1748.8 == eandg Spin: 0.75555754 Energy calculation finished, energy: -2.211773377E+03 Rejecting step, energy 4.141E-05 higher Trust radius 9.766E-06 dl-find/turbomole/=============================== Tstep: 12.3 Ttot: 1761.1 == eandg Spin: 0.75555738 Energy calculation finished, energy: -2.211773419E+03 Testing convergence in cycle 128 Energy 2.6000E-08 Target: 1.0000E-06 converged? yes Max step 2.3252E-06 Target: 1.8000E-03 converged? yes component 12 RMS step 1.0470E-06 Target: 1.2000E-03 converged? yes Max grad 1.3885E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 3.5414E-04 Target: 3.0000E-04 converged? no Predicted step length 2.239E-02 Trust radius 9.766E-06 dl-find/turbomole/=============================== Tstep: 12.2 Ttot: 1773.3 == eandg Spin: 0.75555755 Energy calculation finished, energy: -2.211773377E+03 Rejecting step, energy 4.143E-05 higher Trust radius 4.883E-06 dl-find/turbomole/=============================== Tstep: 12.2 Ttot: 1785.6 == eandg Spin: 0.75555738 Energy calculation finished, energy: -2.211773419E+03 Testing convergence in cycle 130 Energy 1.2000E-08 Target: 1.0000E-06 converged? yes Max step 1.2071E-06 Target: 1.8000E-03 converged? yes component 12 RMS step 5.2349E-07 Target: 1.2000E-03 converged? yes Max grad 1.3880E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 3.5404E-04 Target: 3.0000E-04 converged? no Predicted step length 2.685E-02 Trust radius 4.883E-06 dl-find/turbomole/=============================== Tstep: 12.2 Ttot: 1797.8 == eandg Spin: 0.75555755 Energy calculation finished, energy: -2.211773377E+03 Rejecting step, energy 4.145E-05 higher Trust radius 2.441E-06 dl-find/turbomole/=============================== Tstep: 12.3 Ttot: 1810.1 == eandg Spin: 0.75555755 Energy calculation finished, energy: -2.211773377E+03 Rejecting step, energy 4.145E-05 higher Trust radius 1.221E-06 dl-find/turbomole/=============================== Tstep: 8.8 Ttot: 1818.9 == eandg Spin: 0.75555755 Energy calculation finished, energy: -2.211773377E+03 Rejecting step, energy 4.145E-05 higher Trust radius 6.104E-07 dl-find/turbomole/=============================== Tstep: 8.7 Ttot: 1827.5 == eandg Spin: 0.75555755 Energy calculation finished, energy: -2.211773377E+03 Rejecting step, energy 4.146E-05 higher Trust radius 3.052E-07 dl-find/turbomole/=============================== Tstep: 8.6 Ttot: 1836.2 == eandg Spin: 0.75555755 Energy calculation finished, energy: -2.211773377E+03 Rejecting step, energy 4.146E-05 higher Trust radius 1.526E-07 dl-find/turbomole/=============================== Tstep: 8.4 Ttot: 1844.6 == eandg Spin: 0.75555737 Energy calculation finished, energy: -2.211773419E+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 136 Energy 0.0000E+00 Target: 1.0000E-06 converged? yes Max step 1.9576E-08 Target: 1.8000E-03 converged? yes component 73 RMS step 8.1796E-09 Target: 1.2000E-03 converged? yes Max grad 1.3880E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 3.5404E-04 Target: 3.0000E-04 converged? no Predicted step length 2.000E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 12.3 Ttot: 1856.9 == eandg Spin: 0.75555802 Energy calculation finished, energy: -2.211773361E+03 Rejecting step, energy 5.828E-05 higher Trust radius 1.000E-02 dl-find/turbomole/=============================== Tstep: 14.2 Ttot: 1871.0 == eandg Spin: 0.75555783 Energy calculation finished, energy: -2.211773391E+03 Rejecting step, energy 2.829E-05 higher Trust radius 5.000E-03 dl-find/turbomole/=============================== Tstep: 13.8 Ttot: 1884.8 == eandg Spin: 0.75555768 Energy calculation finished, energy: -2.211773389E+03 Rejecting step, energy 3.009E-05 higher Trust radius 2.500E-03 dl-find/turbomole/=============================== Tstep: 13.5 Ttot: 1898.3 == eandg Spin: 0.75555761 Energy calculation finished, energy: -2.211773384E+03 Rejecting step, energy 3.470E-05 higher Trust radius 1.250E-03 dl-find/turbomole/=============================== Tstep: 13.1 Ttot: 1911.4 == eandg Spin: 0.75555758 Energy calculation finished, energy: -2.211773381E+03 Rejecting step, energy 3.781E-05 higher Trust radius 6.250E-04 dl-find/turbomole/=============================== Tstep: 12.8 Ttot: 1924.1 == eandg Spin: 0.75555757 Energy calculation finished, energy: -2.211773379E+03 Rejecting step, energy 3.957E-05 higher Trust radius 3.125E-04 dl-find/turbomole/=============================== Tstep: 11.2 Ttot: 1935.4 == eandg Spin: 0.75555756 Energy calculation finished, energy: -2.211773378E+03 Rejecting step, energy 4.050E-05 higher Trust radius 1.563E-04 dl-find/turbomole/=============================== Tstep: 11.0 Ttot: 1946.4 == eandg Spin: 0.75555755 Energy calculation finished, energy: -2.211773378E+03 Rejecting step, energy 4.097E-05 higher Trust radius 7.813E-05 dl-find/turbomole/=============================== Tstep: 9.6 Ttot: 1956.0 == eandg Spin: 0.75555755 Energy calculation finished, energy: -2.211773378E+03 Rejecting step, energy 4.122E-05 higher Trust radius 3.906E-05 dl-find/turbomole/=============================== Tstep: 9.5 Ttot: 1965.5 == eandg Spin: 0.75555755 Energy calculation finished, energy: -2.211773378E+03 Rejecting step, energy 4.134E-05 higher Trust radius 1.953E-05 dl-find/turbomole/=============================== Tstep: 8.8 Ttot: 1974.3 == eandg Spin: 0.75555755 Energy calculation finished, energy: -2.211773378E+03 Rejecting step, energy 4.140E-05 higher Trust radius 9.766E-06 dl-find/turbomole/=============================== Tstep: 8.7 Ttot: 1983.0 == eandg Spin: 0.75555755 Energy calculation finished, energy: -2.211773377E+03 Rejecting step, energy 4.143E-05 higher Trust radius 4.883E-06 dl-find/turbomole/=============================== Tstep: 8.6 Ttot: 1991.6 == eandg Spin: 0.75555755 Energy calculation finished, energy: -2.211773377E+03 Rejecting step, energy 4.144E-05 higher Trust radius 2.441E-06 dl-find/turbomole/=============================== Tstep: 8.6 Ttot: 2000.2 == eandg Spin: 0.75555754 Energy calculation finished, energy: -2.211773377E+03 Rejecting step, energy 4.145E-05 higher Trust radius 1.221E-06 dl-find/turbomole/=============================== Tstep: 8.5 Ttot: 2008.7 == eandg Spin: 0.75555754 Energy calculation finished, energy: -2.211773377E+03 Rejecting step, energy 4.145E-05 higher Trust radius 6.104E-07 dl-find/turbomole/=============================== Tstep: 8.4 Ttot: 2017.1 == eandg Spin: 0.75555754 Energy calculation finished, energy: -2.211773377E+03 Rejecting step, energy 4.146E-05 higher Trust radius 3.052E-07 dl-find/turbomole/=============================== Tstep: 8.4 Ttot: 2025.5 == eandg Spin: 0.75555754 Energy calculation finished, energy: -2.211773377E+03 Rejecting step, energy 4.146E-05 higher Trust radius 1.526E-07 dl-find/turbomole/=============================== Tstep: 8.4 Ttot: 2033.8 == eandg Spin: 0.75555754 Energy calculation finished, energy: -2.211773377E+03 Rejecting step, energy 4.146E-05 higher Trust radius 7.629E-08 Step too small, restarting optimiser. Restarting L-BFGS optimiser Testing convergence in cycle 154 Energy 4.1458E-05 Target: 1.0000E-06 converged? no Max step 3.2068E-08 Target: 1.8000E-03 converged? yes component 56 RMS step 8.1796E-09 Target: 1.2000E-03 converged? yes Max grad 1.3880E-03 Target: 4.5000E-04 converged? no component 56 RMS grad 3.5405E-04 Target: 3.0000E-04 converged? no Predicted step length 2.000E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 8.3 Ttot: 2042.1 == eandg Spin: 0.75555800 Energy calculation finished, energy: -2.211773361E+03 Rejecting step, energy 1.684E-05 higher Trust radius 1.000E-02 dl-find/turbomole/=============================== Tstep: 14.2 Ttot: 2056.3 == eandg Spin: 0.75555782 Energy calculation finished, energy: -2.211773391E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 156 Energy 1.3162E-05 Target: 1.0000E-06 converged? no Max step 4.2032E-03 Target: 1.8000E-03 converged? no component 56 RMS step 1.0721E-03 Target: 1.2000E-03 converged? yes Max grad 4.2170E-04 Target: 4.5000E-04 converged? yes component 10 RMS grad 1.4867E-04 Target: 3.0000E-04 converged? yes Predicted step length 3.273E-03 Trust radius 2.000E-02 dl-find/turbomole/=============================== Tstep: 13.8 Ttot: 2070.1 == eandg Spin: 0.75555784 Energy calculation finished, energy: -2.211773395E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 157 Energy 4.5220E-06 Target: 1.0000E-06 converged? no Max step 8.9560E-04 Target: 1.8000E-03 converged? yes component 44 RMS step 3.5093E-04 Target: 1.2000E-03 converged? yes Max grad 3.0479E-04 Target: 4.5000E-04 converged? yes component 10 RMS grad 1.2742E-04 Target: 3.0000E-04 converged? yes Predicted step length 3.853E-02 Trust radius 4.000E-02 dl-find/turbomole/=============================== Tstep: 12.4 Ttot: 2082.5 == eandg Spin: 0.75555884 Energy calculation finished, energy: -2.211773414E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 158 Energy 1.9177E-05 Target: 1.0000E-06 converged? no Max step 1.0699E-02 Target: 1.8000E-03 converged? no component 73 RMS step 4.1308E-03 Target: 1.2000E-03 converged? no Max grad 2.7847E-04 Target: 4.5000E-04 converged? yes component 56 RMS grad 1.1230E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.327E-02 Trust radius 8.000E-02 dl-find/turbomole/=============================== Tstep: 15.6 Ttot: 2098.1 == eandg Spin: 0.75555946 Energy calculation finished, energy: -2.211773424E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 159 Energy 9.6900E-06 Target: 1.0000E-06 converged? no Max step 6.6433E-03 Target: 1.8000E-03 converged? no component 73 RMS step 2.4947E-03 Target: 1.2000E-03 converged? no Max grad 5.3960E-04 Target: 4.5000E-04 converged? no component 71 RMS grad 1.3970E-04 Target: 3.0000E-04 converged? yes Predicted step length 4.490E-02 Trust radius 1.600E-01 dl-find/turbomole/=============================== Tstep: 13.0 Ttot: 2111.1 == eandg Spin: 0.75556049 Energy calculation finished, energy: -2.211773427E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 160 Energy 2.7060E-06 Target: 1.0000E-06 converged? no Max step 1.2921E-02 Target: 1.8000E-03 converged? no component 6 RMS step 4.8139E-03 Target: 1.2000E-03 converged? no Max grad 9.2468E-04 Target: 4.5000E-04 converged? no component 70 RMS grad 1.9915E-04 Target: 3.0000E-04 converged? yes Predicted step length 7.275E-03 Trust radius 3.200E-01 dl-find/turbomole/=============================== Tstep: 15.3 Ttot: 2126.4 == eandg Spin: 0.75556038 Energy calculation finished, energy: -2.211773435E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 161 Energy 8.1800E-06 Target: 1.0000E-06 converged? no Max step 2.7120E-03 Target: 1.8000E-03 converged? no component 70 RMS step 7.7994E-04 Target: 1.2000E-03 converged? yes Max grad 3.5773E-04 Target: 4.5000E-04 converged? yes component 43 RMS grad 8.5484E-05 Target: 3.0000E-04 converged? yes Predicted step length 9.483E-03 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 13.3 Ttot: 2139.7 == eandg Spin: 0.75556043 Energy calculation finished, energy: -2.211773437E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 162 Energy 2.0650E-06 Target: 1.0000E-06 converged? no Max step 3.2238E-03 Target: 1.8000E-03 converged? no component 20 RMS step 1.0167E-03 Target: 1.2000E-03 converged? yes Max grad 2.3735E-04 Target: 4.5000E-04 converged? yes component 67 RMS grad 9.3756E-05 Target: 3.0000E-04 converged? yes Predicted step length 2.083E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 12.6 Ttot: 2152.3 == eandg Spin: 0.75556068 Energy calculation finished, energy: -2.211773442E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 163 Energy 4.5900E-06 Target: 1.0000E-06 converged? no Max step 5.6343E-03 Target: 1.8000E-03 converged? no component 6 RMS step 2.2335E-03 Target: 1.2000E-03 converged? no Max grad 3.2258E-04 Target: 4.5000E-04 converged? yes component 70 RMS grad 1.0418E-04 Target: 3.0000E-04 converged? yes Predicted step length 3.466E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 12.8 Ttot: 2165.1 == eandg Spin: 0.75556112 Energy calculation finished, energy: -2.211773446E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 164 Energy 4.4640E-06 Target: 1.0000E-06 converged? no Max step 1.0157E-02 Target: 1.8000E-03 converged? no component 79 RMS step 3.7156E-03 Target: 1.2000E-03 converged? no Max grad 5.3094E-04 Target: 4.5000E-04 converged? no component 70 RMS grad 1.1352E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.018E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 12.9 Ttot: 2178.0 == eandg Spin: 0.75556149 Energy calculation finished, energy: -2.211773429E+03 Rejecting step, energy 1.681E-05 higher Trust radius 5.092E-02 dl-find/turbomole/=============================== Tstep: 14.9 Ttot: 2192.9 == eandg Spin: 0.75556161 Energy calculation finished, energy: -2.211773448E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 166 Energy 1.5400E-06 Target: 1.0000E-06 converged? no Max step 1.5267E-02 Target: 1.8000E-03 converged? no component 79 RMS step 5.4588E-03 Target: 1.2000E-03 converged? no Max grad 9.9256E-04 Target: 4.5000E-04 converged? no component 65 RMS grad 2.1262E-04 Target: 3.0000E-04 converged? yes Predicted step length 3.803E-02 Trust radius 1.018E-01 dl-find/turbomole/=============================== Tstep: 14.4 Ttot: 2207.3 == eandg Spin: 0.75556165 Energy calculation finished, energy: -2.211773452E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 167 Energy 4.9340E-06 Target: 1.0000E-06 converged? no Max step 1.1512E-02 Target: 1.8000E-03 converged? no component 79 RMS step 4.0772E-03 Target: 1.2000E-03 converged? no Max grad 2.5456E-04 Target: 4.5000E-04 converged? yes component 41 RMS grad 9.4003E-05 Target: 3.0000E-04 converged? yes Predicted step length 2.335E-02 Trust radius 2.037E-01 dl-find/turbomole/=============================== Tstep: 15.0 Ttot: 2222.3 == eandg Spin: 0.75556111 Energy calculation finished, energy: -2.211773453E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 168 Energy 2.9200E-07 Target: 1.0000E-06 converged? yes Max step 6.9910E-03 Target: 1.8000E-03 converged? no component 79 RMS step 2.5035E-03 Target: 1.2000E-03 converged? no Max grad 2.2213E-04 Target: 4.5000E-04 converged? yes component 17 RMS grad 9.1980E-05 Target: 3.0000E-04 converged? yes Predicted step length 3.868E-02 Trust radius 4.073E-01 dl-find/turbomole/=============================== Tstep: 12.9 Ttot: 2235.1 == eandg Spin: 0.75555966 Energy calculation finished, energy: -2.211773464E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 169 Energy 1.1418E-05 Target: 1.0000E-06 converged? no Max step 1.1735E-02 Target: 1.8000E-03 converged? no component 79 RMS step 4.1467E-03 Target: 1.2000E-03 converged? no Max grad 3.6976E-04 Target: 4.5000E-04 converged? yes component 65 RMS grad 1.0962E-04 Target: 3.0000E-04 converged? yes Predicted step length 6.822E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 13.0 Ttot: 2248.1 == eandg Spin: 0.75555665 Energy calculation finished, energy: -2.211773444E+03 Rejecting step, energy 1.993E-05 higher Trust radius 3.411E-02 dl-find/turbomole/=============================== Tstep: 15.4 Ttot: 2263.5 == eandg Spin: 0.75555807 Energy calculation finished, energy: -2.211773438E+03 Rejecting step, energy 2.648E-05 higher Trust radius 1.706E-02 dl-find/turbomole/=============================== Tstep: 14.8 Ttot: 2278.3 == eandg Spin: 0.75555870 Energy calculation finished, energy: -2.211773468E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 172 Energy 3.6150E-06 Target: 1.0000E-06 converged? no Max step 5.2858E-03 Target: 1.8000E-03 converged? no component 79 RMS step 1.8285E-03 Target: 1.2000E-03 converged? no Max grad 4.2545E-04 Target: 4.5000E-04 converged? yes component 62 RMS grad 1.1075E-04 Target: 3.0000E-04 converged? yes Predicted step length 6.592E-01 Trust radius 3.411E-02 dl-find/turbomole/=============================== Tstep: 11.2 Ttot: 2289.4 == eandg Spin: 0.75555754 Energy calculation finished, energy: -2.211773441E+03 Rejecting step, energy 2.647E-05 higher Trust radius 1.706E-02 dl-find/turbomole/=============================== Tstep: 12.8 Ttot: 2302.2 == eandg Spin: 0.75555820 Energy calculation finished, energy: -2.211773437E+03 Rejecting step, energy 3.040E-05 higher Trust radius 8.528E-03 dl-find/turbomole/=============================== Tstep: 11.1 Ttot: 2313.3 == eandg Spin: 0.75555848 Energy calculation finished, energy: -2.211773436E+03 Rejecting step, energy 3.172E-05 higher Trust radius 4.264E-03 dl-find/turbomole/=============================== Tstep: 10.9 Ttot: 2324.2 == eandg Spin: 0.75555862 Energy calculation finished, energy: -2.211773435E+03 Rejecting step, energy 3.248E-05 higher Trust radius 2.132E-03 dl-find/turbomole/=============================== Tstep: 9.3 Ttot: 2333.6 == eandg Spin: 0.75555863 Energy calculation finished, energy: -2.211773468E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 177 Energy 5.7400E-07 Target: 1.0000E-06 converged? yes Max step 6.6872E-04 Target: 1.8000E-03 converged? yes component 79 RMS step 2.2856E-04 Target: 1.2000E-03 converged? yes Max grad 4.2696E-04 Target: 4.5000E-04 converged? yes component 62 RMS grad 1.1031E-04 Target: 3.0000E-04 converged? yes Convergence reached Optimisation converged ---------------------- Final converged energy: -2211.773468382000 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 ................................ 29 Number of input geometries ..................... 1 Variables to be optimised ...................... 87 No restart information is written This run has not been restarted. Number of energy evaluations on this processor . 177 Number of steps ................................ 177 Number of accepted steps / line searches ....... 88 Timing report ============= Module CPU time Wall clock time Total ................................. 14.257 (100.00%) 2344.490 (100.00%) seconds Energy and Gradient ................... 14.203 ( 99.63%) 2344.410 (100.00%) seconds Step direction ........................ 0.009 ( 0.07%) 0.036 ( 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: 11.0 Ttot: 2344.5 == dl-find/========================================= Tstep: 0.0 Ttot: 2344.5 == dl-find/copy_object/============================= Tstep: 0.0 Ttot: 2344.5 == dl-find/get_number_of_atoms/===================== Tstep: 0.0 Ttot: 2344.5 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 2344.5 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 2344.5 == Using 2018 CODATA recommended values Masses used: set mass { 12.0000000000 12.0000000000 12.0000000000 1.0078250000 12.0000000000 12.0000000000 12.0000000000 1.0078250000 12.0000000000 12.0000000000 12.0000000000 12.0000000000 12.0000000000 12.0000000000 12.0000000000 12.0000000000 12.0000000000 12.0000000000 1.0078250000 1.0078250000 1.0078250000 1.0078250000 1.0078250000 1.0078250000 31.9720700000 31.9720700000 31.9720700000 31.9720700000 7.0160030000 } *********************************************************************** ** ** ** --------------------- ** ** 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 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 ................................ 29 Number of input geometries ..................... 1 Variables to be optimised ...................... 87 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: 2344.5 == eandg Spin: 0.75555904 Energy calculation finished, energy: -2.211773468E+03 dl-find/turbomole/=============================== Tstep: 44.7 Ttot: 2389.3 == hessian Analytic hessian calculated Hessian eigenvalues: -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00004 0.00014 0.00028 0.00037 0.00049 0.00087 0.00105 0.00164 0.00208 0.00238 0.00259 0.00330 0.00402 0.00446 0.00467 0.00494 0.00579 0.00688 0.00748 0.00816 0.00987 0.01024 0.01087 0.01132 0.01149 0.01279 0.01374 0.01440 0.01507 0.01578 0.01840 0.01997 0.02157 0.02351 0.02376 0.02492 0.02748 0.02908 0.03056 0.03214 0.03269 0.03443 0.03651 0.03912 0.04104 0.04136 0.04204 0.04351 0.04921 0.05205 0.05401 0.05509 0.05744 0.05955 0.06174 0.06406 0.06524 0.07039 0.07182 0.07654 0.08086 0.08165 0.08472 0.08577 0.08913 0.09457 0.09569 0.10198 0.10788 0.10963 0.11105 0.11550 0.40366 0.40433 0.40506 0.40528 0.40639 0.40739 0.40823 0.40992 Testing convergence in cycle 1 Max grad 4.2705E-04 Target: 4.5000E-04 converged? yes component 62 RMS grad 1.1022E-04 Target: 3.0000E-04 converged? yes Convergence reached Projecting out translational and rotational modes Number of translational/rotational modes: 6 Thermochemical analysis Mode Eigenvalue Frequency Vib.T.(K) ZPE (H) Vib. Ene.(H) - T*S (H) 1 0.0000017784 6.855 9.863 0.0000156172 0.0007403671 -0.0016572063 2 0.0000361711 30.916 44.481 0.0000704321 0.0007403671 -0.0016572063 3 0.0001427477 61.417 88.365 0.0001399183 0.0007403671 -0.0016572063 4 0.0002760858 85.413 122.891 0.0001945862 0.0007403671 -0.0016572063 5 0.0003673429 98.524 141.753 0.0002244532 0.0007403671 -0.0016572063 6 0.0004917648 113.994 164.012 0.0002596980 0.0007138915 -0.0015354625 7 0.0008748235 152.042 218.755 0.0003463779 0.0006453927 -0.0012708677 8 0.0010510216 166.652 239.775 0.0003796608 0.0006204262 -0.0011878212 9 0.0016443151 208.448 299.910 0.0004748785 0.0005530002 -0.0009889283 10 0.0020766935 234.256 337.042 0.0005336741 0.0005142565 -0.0008878732 11 0.0023751434 250.524 360.448 0.0005707355 0.0004909386 -0.0008308066 12 0.0025920929 261.716 376.550 0.0005962319 0.0004753832 -0.0007941341 13 0.0033038933 295.473 425.119 0.0006731362 0.0004308083 -0.0006945711 14 0.0040206975 325.953 468.974 0.0007425756 0.0003934914 -0.0006167830 15 0.0044562624 343.154 493.723 0.0007817634 0.0003736153 -0.0005771808 16 0.0046713657 351.339 505.498 0.0008004089 0.0003644501 -0.0005593173 17 0.0049355149 361.136 519.594 0.0008227278 0.0003537222 -0.0005387135 18 0.0057945699 391.305 563.000 0.0008914573 0.0003223090 -0.0004801798 19 0.0068824446 426.457 613.577 0.0009715414 0.0002886706 -0.0004202627 20 0.0074762352 444.473 639.498 0.0010125849 0.0002726089 -0.0003925892 21 0.0081573152 464.278 667.992 0.0010577026 0.0002558336 -0.0003642964 22 0.0098693755 510.680 734.755 0.0011634153 0.0002199504 -0.0003057613 23 0.0102414942 520.219 748.479 0.0011851453 0.0002131390 -0.0002949427 24 0.0108694216 535.929 771.083 0.0012209368 0.0002023190 -0.0002779425 25 0.0113160490 546.829 786.765 0.0012457686 0.0001950964 -0.0002667193 26 0.0114868222 550.940 792.680 0.0012551334 0.0001924316 -0.0002626033 27 0.0127948809 581.463 836.596 0.0013246711 0.0001736236 -0.0002339291 28 0.0137433854 602.631 867.051 0.0013728934 0.0001615514 -0.0002158657 29 0.0143974201 616.803 887.442 0.0014051811 0.0001538902 -0.0002045385 30 0.0150714331 631.076 907.977 0.0014376965 0.0001465034 -0.0001937161 31 0.0157780540 645.700 929.019 0.0014710135 0.0001392645 -0.0001832041 32 0.0183988826 697.268 1003.214 0.0015884944 0.0001162305 -0.0001503672 33 0.0199699853 726.429 1045.169 0.0016549269 0.0001047871 -0.0001343983 34 0.0215670321 754.917 1086.158 0.0017198285 0.0000946073 -0.0001203852 35 0.0235091286 788.175 1134.008 0.0017955943 0.0000838726 -0.0001058059 36 0.0237590391 792.353 1140.019 0.0018051130 0.0000826062 -0.0001040994 37 0.0249177355 811.444 1167.487 0.0018486055 0.0000770407 -0.0000966339 38 0.0274848826 852.219 1226.153 0.0019414978 0.0000662950 -0.0000823783 39 0.0290798687 876.598 1261.229 0.0019970373 0.0000605529 -0.0000748481 40 0.0305550544 898.557 1292.824 0.0020470643 0.0000557808 -0.0000686374 41 0.0321405377 921.575 1325.941 0.0020995031 0.0000511575 -0.0000626621 42 0.0326865231 929.370 1337.156 0.0021172606 0.0000496750 -0.0000607550 43 0.0344296366 953.829 1372.347 0.0021729822 0.0000452806 -0.0000551279 44 0.0365088672 982.208 1413.178 0.0022376344 0.0000406406 -0.0000492292 45 0.0391207360 1016.735 1462.855 0.0023162928 0.0000355999 -0.0000428728 46 0.0410391381 1041.366 1498.293 0.0023724063 0.0000323721 -0.0000388318 47 0.0413647370 1045.489 1504.225 0.0023817989 0.0000318597 -0.0000381925 48 0.0420386059 1053.970 1516.428 0.0024011213 0.0000308296 -0.0000369093 49 0.0435130706 1072.295 1542.793 0.0024428670 0.0000287113 -0.0000342780 50 0.0492052314 1140.276 1640.602 0.0025977395 0.0000220012 -0.0000260158 51 0.0520503519 1172.779 1687.367 0.0026717867 0.0000193503 -0.0000227844 52 0.0540135563 1194.691 1718.894 0.0027217068 0.0000177390 -0.0000208300 53 0.0550853688 1206.486 1735.865 0.0027485781 0.0000169259 -0.0000198466 54 0.0574397112 1231.999 1772.572 0.0028067005 0.0000152879 -0.0000178717 55 0.0595461524 1254.386 1804.781 0.0028577011 0.0000139772 -0.0000162977 56 0.0617433604 1277.319 1837.777 0.0029099470 0.0000127471 -0.0000148256 57 0.0640594884 1301.056 1871.929 0.0029640238 0.0000115842 -0.0000134388 58 0.0652370554 1312.960 1889.056 0.0029911427 0.0000110402 -0.0000127919 59 0.0703919841 1363.848 1962.273 0.0031070737 0.0000089811 -0.0000103531 60 0.0718226861 1377.638 1982.114 0.0031384902 0.0000084905 -0.0000097747 61 0.0765417177 1422.176 2046.194 0.0032399556 0.0000070774 -0.0000081145 62 0.0808644355 1461.784 2103.180 0.0033301879 0.0000060149 -0.0000068724 63 0.0816520267 1468.885 2113.398 0.0033463660 0.0000058415 -0.0000066704 64 0.0847193107 1496.220 2152.727 0.0034086402 0.0000052186 -0.0000059456 65 0.0857662950 1505.437 2165.988 0.0034296380 0.0000050235 -0.0000057190 66 0.0891290558 1534.666 2208.042 0.0034962269 0.0000044508 -0.0000050553 67 0.0945709605 1580.823 2274.451 0.0036013792 0.0000036738 -0.0000041582 68 0.0956862526 1590.117 2287.823 0.0036225528 0.0000035342 -0.0000039975 69 0.1019784864 1641.567 2361.848 0.0037397643 0.0000028505 -0.0000032124 70 0.1078825363 1688.418 2429.256 0.0038464981 0.0000023416 -0.0000026308 71 0.1096289592 1702.029 2448.840 0.0038775071 0.0000022113 -0.0000024822 72 0.1110542107 1713.057 2464.707 0.0039026308 0.0000021109 -0.0000023678 73 0.1154955432 1746.976 2513.508 0.0039799037 0.0000018295 -0.0000020478 74 0.4036570689 3265.958 4698.984 0.0074403992 0.0000000023 -0.0000000025 75 0.4043260748 3268.663 4702.877 0.0074465623 0.0000000023 -0.0000000025 76 0.4050552191 3271.609 4707.115 0.0074532737 0.0000000023 -0.0000000024 77 0.4052753268 3272.498 4708.394 0.0074552985 0.0000000023 -0.0000000024 78 0.4063907912 3276.998 4714.869 0.0074655513 0.0000000022 -0.0000000024 79 0.4073876114 3281.015 4720.648 0.0074747016 0.0000000022 -0.0000000023 80 0.4082311343 3284.410 4725.533 0.0074824361 0.0000000022 -0.0000000023 81 0.4099190307 3291.193 4735.292 0.0074978888 0.0000000021 -0.0000000022 total 0.1996342978 0.0138666238 -0.0244655775 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 ......................... 0.199634 524.140 125.272 63039.5 H_trans ..................... 0.002375 6.236 1.490 750.0 H_rot ....................... 0.001425 3.742 0.894 450.0 H_vib ....................... 0.013867 36.407 8.701 4378.7 H_total ..................... 0.017667 46.384 11.086 5578.7 S_trans*T ................... 0.020726 54.416 13.006 6544.8 S_rot*T ..................... 0.016522 43.379 10.368 5217.3 S_vib*T ..................... 0.024466 64.234 15.352 7725.6 S_total*T ................... 0.061714 162.029 38.726 19487.6 H(T) ........................ 0.217301 570.524 136.358 68618.3 S(T)*T ...................... 0.061714 162.029 38.726 19487.6 G(T) ........................ 0.155587 408.495 97.633 49130.6 Total free energy G (electronic energy+ZPE+RRHO): -2211.617881 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 ................... 0.017682 46.425 11.096 5583.7 S_total*T ................... 0.058670 154.038 36.816 18526.5 S(T)*T ...................... 0.058670 154.038 36.816 18526.5 G(T) ........................ 0.158631 416.486 99.542 50091.7 Total free energy G (electronic energy+ZPE+RRHO): -2211.614837 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 ................................ 29 Number of input geometries ..................... 1 Variables to be optimised ...................... 87 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 ................................. 0.155 (100.00%) 654.804 (100.00%) seconds Energy and Gradient ................... 0.009 ( 5.94%) 44.733 ( 6.83%) seconds Step direction ........................ 0.000 ( 0.00%) 0.000 ( 0.00%) seconds Coordinate transformation ............. 0.001 ( 0.64%) 0.010 ( 0.00%) seconds Checkpoint file I/O ................... 0.000 ( 0.00%) 0.000 ( 0.00%) seconds XYZ-file I/O .......................... 0.000 ( 0.02%) 0.000 ( 0.00%) seconds exit 0 Timing Analysis by Executable aoforce [ 1] 609.838 20.3% rdgrad [ 178] 733.117 24.4% ridft [ 178] 1639.948 54.7% define [ 2] 0.427 0.0% ChemShell 15.999 0.5% Total 2999.329 Timing Analysis by Module module # calls time time (exc) percent write_xyz [ 1] 0.000 0.000 0.0% dl-find [ 2] 2999.300 0.555 0.0% turbomole [ 179] 2998.744 2993.833 99.8% set_matrix_element [1378345] 4.869 4.869 0.2% get_number_of_bqs [ 181] 0.003 0.003 0.0% get_atom_entry [ 5191] 0.030 0.030 0.0% set_matrix_size [ 361] 0.006 0.006 0.0% get_number_of_atoms [ 181] 0.002 0.002 0.0% copy_object [ 2] 0.000 0.000 0.0% read_xyz [ 1] 0.001 0.001 0.0% Other 0.029 0.0% Total 2999.329 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_S4/1_Li1/st_st161905.18089076.tgz' ... st_st161905.18089076/ st_st161905.18089076/qts_hessian_rs.txt st_st161905.18089076/qts_reactant.txt st_st161905.18089076/vibmode_0087_mov.xyz st_st161905.18089076/vibmode_0086_mov.xyz st_st161905.18089076/vibmode_0085_mov.xyz st_st161905.18089076/vibmode_0084_mov.xyz st_st161905.18089076/vibmode_0083_mov.xyz st_st161905.18089076/vibmode_0082_mov.xyz st_st161905.18089076/vibmode_0081_mov.xyz st_st161905.18089076/vibmode_0080_mov.xyz st_st161905.18089076/vibmode_0079_mov.xyz st_st161905.18089076/vibmode_0078_mov.xyz st_st161905.18089076/vibmode_0077_mov.xyz st_st161905.18089076/vibmode_0076_mov.xyz st_st161905.18089076/vibmode_0075_mov.xyz st_st161905.18089076/vibmode_0074_mov.xyz st_st161905.18089076/vibmode_0073_mov.xyz st_st161905.18089076/vibmode_0072_mov.xyz st_st161905.18089076/vibmode_0071_mov.xyz st_st161905.18089076/vibmode_0070_mov.xyz st_st161905.18089076/vibmode_0069_mov.xyz st_st161905.18089076/vibmode_0068_mov.xyz st_st161905.18089076/vibmode_0067_mov.xyz st_st161905.18089076/vibmode_0066_mov.xyz st_st161905.18089076/vibmode_0065_mov.xyz st_st161905.18089076/vibmode_0064_mov.xyz st_st161905.18089076/vibmode_0063_mov.xyz st_st161905.18089076/vibmode_0062_mov.xyz st_st161905.18089076/vibmode_0061_mov.xyz st_st161905.18089076/vibmode_0060_mov.xyz st_st161905.18089076/vibmode_0059_mov.xyz st_st161905.18089076/vibmode_0058_mov.xyz st_st161905.18089076/vibmode_0057_mov.xyz st_st161905.18089076/vibmode_0056_mov.xyz st_st161905.18089076/vibmode_0055_mov.xyz st_st161905.18089076/vibmode_0054_mov.xyz st_st161905.18089076/vibmode_0053_mov.xyz st_st161905.18089076/vibmode_0052_mov.xyz st_st161905.18089076/vibmode_0051_mov.xyz st_st161905.18089076/vibmode_0050_mov.xyz st_st161905.18089076/vibmode_0049_mov.xyz st_st161905.18089076/vibmode_0048_mov.xyz st_st161905.18089076/vibmode_0047_mov.xyz st_st161905.18089076/vibmode_0046_mov.xyz st_st161905.18089076/vibmode_0045_mov.xyz st_st161905.18089076/vibmode_0044_mov.xyz st_st161905.18089076/vibmode_0043_mov.xyz st_st161905.18089076/vibmode_0042_mov.xyz st_st161905.18089076/vibmode_0041_mov.xyz st_st161905.18089076/vibmode_0040_mov.xyz st_st161905.18089076/vibmode_0039_mov.xyz st_st161905.18089076/vibmode_0038_mov.xyz st_st161905.18089076/vibmode_0037_mov.xyz st_st161905.18089076/vibmode_0036_mov.xyz st_st161905.18089076/vibmode_0035_mov.xyz st_st161905.18089076/vibmode_0034_mov.xyz st_st161905.18089076/vibmode_0033_mov.xyz st_st161905.18089076/vibmode_0032_mov.xyz st_st161905.18089076/vibmode_0031_mov.xyz st_st161905.18089076/vibmode_0030_mov.xyz st_st161905.18089076/vibmode_0029_mov.xyz st_st161905.18089076/vibmode_0028_mov.xyz st_st161905.18089076/vibmode_0027_mov.xyz st_st161905.18089076/vibmode_0026_mov.xyz st_st161905.18089076/vibmode_0025_mov.xyz st_st161905.18089076/vibmode_0024_mov.xyz st_st161905.18089076/vibmode_0023_mov.xyz st_st161905.18089076/vibmode_0022_mov.xyz st_st161905.18089076/vibmode_0021_mov.xyz st_st161905.18089076/vibmode_0020_mov.xyz st_st161905.18089076/vibmode_0019_mov.xyz st_st161905.18089076/vibmode_0018_mov.xyz st_st161905.18089076/vibmode_0017_mov.xyz st_st161905.18089076/vibmode_0016_mov.xyz st_st161905.18089076/vibmode_0015_mov.xyz st_st161905.18089076/vibmode_0014_mov.xyz st_st161905.18089076/vibmode_0013_mov.xyz st_st161905.18089076/vibmode_0012_mov.xyz st_st161905.18089076/vibmode_0011_mov.xyz st_st161905.18089076/vibmode_0010_mov.xyz st_st161905.18089076/vibmode_0009_mov.xyz st_st161905.18089076/vibmode_0008_mov.xyz st_st161905.18089076/vibmode_0007_mov.xyz st_st161905.18089076/vibmode_0006_mov.xyz st_st161905.18089076/vibmode_0005_mov.xyz st_st161905.18089076/vibmode_0004_mov.xyz st_st161905.18089076/vibmode_0003_mov.xyz st_st161905.18089076/vibmode_0002_mov.xyz st_st161905.18089076/vibmode_0001_mov.xyz st_st161905.18089076/vibspectrum st_st161905.18089076/vib_normal_modes st_st161905.18089076/hessian st_st161905.18089076/dipgrad st_st161905.18089076/amat.tmp st_st161905.18089076/a3mat.tmp st_st161905.18089076/a2mat.tmp st_st161905.18089076/aoforce.log st_st161905.18089076/control st_st161905.18089076/control.dbg st_st161905.18089076/dl-find.result st_st161905.18089076/gradient st_st161905.18089076/energy st_st161905.18089076/geom_opt.xyz st_st161905.18089076/dl-find.gradient st_st161905.18089076/dl-find.energy st_st161905.18089076/dl-find.coo st_st161905.18089076/geom_opt.c st_st161905.18089076/rdgrad.log st_st161905.18089076/out.ccf st_st161905.18089076/cosmo_transfer.tmp st_st161905.18089076/statistics st_st161905.18089076/ridft.log st_st161905.18089076/auxbasis st_st161905.18089076/beta st_st161905.18089076/alpha st_st161905.18089076/basis st_st161905.18089076/define.log st_st161905.18089076/script st_st161905.18089076/point_charges st_st161905.18089076/coord.save st_st161905.18089076/coord st_st161905.18089076/path_force.xyz st_st161905.18089076/path_active.xyz st_st161905.18089076/path.xyz st_st161905.18089076/geom_ini.c st_st161905.18089076/chemsh.err st_st161905.18089076/opt.out st_st161905.18089076/opt.err st_st161905.18089076/opt.chm st_st161905.18089076/crest_best.xyz st_st161905.18089076/chemshell_job.sh ### Cleanup of /tmp/st_st161905.18089076 is done by SYSTEM automatically END_TIME = 2025-07-12 17:03:57 ======================== JOB EFFICIENCY REPORT ======================== Job ID: 18089076 Cluster: justus2 User/Group: st_st161905/st_us-031100 State: COMPLETED (exit code 0) Nodes: 1 Cores per node: 24 CPU Utilized: 18:46:16 CPU Efficiency: 93.30% of 20:07:12 core-walltime Job Wall-clock time: 00:50:18 Memory Utilized: 2.17 GB Memory Efficiency: 4.22% of 51.56 GB