### Setting up shell environment ... ### Printing basic job infos to stdout ... START_TIME = 2025-11-05 18:15:15 HOSTNAME = n1208 JOB USER = st_st161905 JOB NAME = opt JOB ID = 18957151 Submit directory = /lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/carbon/9_Li9/from_silvia/new_attempt Number of CPUs = 24 Number of nodes = 1 ### Creating RUN directory on local disc and changing to it ... runDIR = /tmp/st_st161905.18957151 Basename of runDIR = st_st161905.18957151 Dirname of runDIR = /tmp Tar archive name = st_st161905.18957151 ### 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_st161905.18957151 (/tmp/st_st161905.18957151=/tmp/st_st161905.18957151) TURBOMOLE_MODE = compute PARA_ARCH = SMP PARNODES = 24 ### Copying input files for job (if required): '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/carbon/9_Li9/from_silvia/new_attempt/chemshell_job.sh' -> '/tmp/st_st161905.18957151/chemshell_job.sh' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/carbon/9_Li9/from_silvia/new_attempt/geom_opt.xyz' -> '/tmp/st_st161905.18957151/geom_opt.xyz' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/carbon/9_Li9/from_silvia/new_attempt/opt.chm' -> '/tmp/st_st161905.18957151/opt.chm' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/carbon/9_Li9/from_silvia/new_attempt/opt.err' -> '/tmp/st_st161905.18957151/opt.err' '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/carbon/9_Li9/from_silvia/new_attempt/opt.out' -> '/tmp/st_st161905.18957151/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: 0.1 == dl-find/copy_object/============================= Tstep: 0.0 Ttot: 0.1 == dl-find/get_number_of_atoms/===================== Tstep: 0.0 Ttot: 0.1 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 0.1 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 0.1 == Using 2018 CODATA recommended values *********************************************************************** ** ** ** --------------------- ** ** DL-FIND ** ** Geometry Optimisation ** ** --------------------- ** ** ** ** J. Kaestner, J.M. Carr, T.W. Keal, ** ** W. Thiel, A. Wander and P. Sherwood ** ** ** ** J. Phys. Chem. A, 2009, 113 (43), 11856. ** ** ** ** Please include this reference in published work using DL-FIND. ** ** ** ** Copyright: STFC Daresbury Laboratory ** ** and the University of Stuttgart ** ** Revision: 341 $ ** ** ** *********************************************************************** Atom 1 free Atom 2 free Atom 3 free Atom 4 free Atom 5 free Atom 6 free Atom 7 free Atom 8 free Atom 9 free Atom 10 free Atom 11 free Atom 12 free Atom 13 free Atom 14 free Atom 15 free Atom 16 free Atom 17 free Atom 18 free Atom 19 free Atom 20 free Atom 21 free Atom 22 free Atom 23 free Atom 24 free Atom 25 free Atom 26 free Atom 27 free Atom 28 free Atom 29 free Atom 30 free Atom 31 free Atom 32 free Atom 33 free Atom 34 free Atom 35 free Atom 36 free Atom 37 free DL-FIND Report: =============== Optimisation algorithm: L-BFGS Number of steps in L-BFGS memory ............... 50 Trust radius based on energy Maximum step length ............................ 5.000E-01 Coordinate system: Mass-weighted Cartesian coordinates Number of atoms ................................ 37 Number of input geometries ..................... 1 Variables to be optimised ...................... 111 No restart information is written This run has not been restarted. Maximum number of steps ........................ 10000 Maximum number of energy evaluations ........... 100000000 dl-find/turbomole/=============================== Tstep: 0.0 Ttot: 0.1 == eandg Spin: 0.78576040 Energy calculation finished, energy: -2.272316907E+03 Testing convergence in cycle 1 Max grad 8.6719E-03 Target: 4.5000E-04 converged? no component 52 RMS grad 2.9722E-03 Target: 3.0000E-04 converged? no Predicted step length 2.000E-02 Trust radius 1.000E-01 dl-find/turbomole/=============================== Tstep: 62.4 Ttot: 62.5 == eandg Spin: 0.78596506 Energy calculation finished, energy: -2.272317534E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 2 Energy 6.2702E-04 Target: 1.0000E-06 converged? no Max step 5.5387E-03 Target: 1.8000E-03 converged? no component 52 RMS step 1.8983E-03 Target: 1.2000E-03 converged? no Max grad 8.4313E-03 Target: 4.5000E-04 converged? no component 101 RMS grad 2.8376E-03 Target: 3.0000E-04 converged? no Predicted step length 6.129E-01 Trust radius 2.000E-01 dl-find/turbomole/=============================== Tstep: 23.1 Ttot: 85.5 == eandg Spin: 0.78808255 Energy calculation finished, energy: -2.272322358E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 3 Energy 4.8232E-03 Target: 1.0000E-06 converged? no Max step 7.1639E-02 Target: 1.8000E-03 converged? no component 101 RMS step 1.8983E-02 Target: 1.2000E-03 converged? no Max grad 7.6946E-03 Target: 4.5000E-04 converged? no component 101 RMS grad 2.1799E-03 Target: 3.0000E-04 converged? no Predicted step length 8.171E-01 Trust radius 4.000E-01 dl-find/turbomole/=============================== Tstep: 36.6 Ttot: 122.1 == eandg Spin: 0.79100810 Energy calculation finished, energy: -2.272327835E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 4 Energy 5.4775E-03 Target: 1.0000E-06 converged? no Max step 1.6045E-01 Target: 1.8000E-03 converged? no component 101 RMS step 3.7966E-02 Target: 1.2000E-03 converged? no Max grad 9.2683E-03 Target: 4.5000E-04 converged? no component 61 RMS grad 2.3804E-03 Target: 3.0000E-04 converged? no Predicted step length 4.778E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 39.3 Ttot: 161.4 == eandg Spin: 0.79393517 Energy calculation finished, energy: -2.272331946E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 5 Energy 4.1108E-03 Target: 1.0000E-06 converged? no Max step 2.0532E-01 Target: 1.8000E-03 converged? no component 101 RMS step 4.5349E-02 Target: 1.2000E-03 converged? no Max grad 6.7896E-03 Target: 4.5000E-04 converged? no component 46 RMS grad 2.0256E-03 Target: 3.0000E-04 converged? no Predicted step length 3.224E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 37.2 Ttot: 198.6 == eandg Spin: 0.79429128 Energy calculation finished, energy: -2.272334675E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 6 Energy 2.7287E-03 Target: 1.0000E-06 converged? no Max step 1.4938E-01 Target: 1.8000E-03 converged? no component 101 RMS step 3.0604E-02 Target: 1.2000E-03 converged? no Max grad 6.5155E-03 Target: 4.5000E-04 converged? no component 46 RMS grad 2.0117E-03 Target: 3.0000E-04 converged? no Predicted step length 1.615E+00 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 27.3 Ttot: 225.9 == eandg Spin: 0.79431130 Energy calculation finished, energy: -2.272337977E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 7 Energy 3.3022E-03 Target: 1.0000E-06 converged? no Max step 2.3103E-01 Target: 1.8000E-03 converged? no component 101 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 1.4675E-02 Target: 4.5000E-04 converged? no component 32 RMS grad 2.3394E-03 Target: 3.0000E-04 converged? no Predicted step length 6.949E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 29.2 Ttot: 255.1 == eandg Spin: 0.79299947 Energy calculation finished, energy: -2.272341255E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 8 Energy 3.2785E-03 Target: 1.0000E-06 converged? no Max step 2.2843E-01 Target: 1.8000E-03 converged? no component 101 RMS step 4.7458E-02 Target: 1.2000E-03 converged? no Max grad 3.8096E-03 Target: 4.5000E-04 converged? no component 32 RMS grad 9.6115E-04 Target: 3.0000E-04 converged? no Predicted step length 2.767E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 34.3 Ttot: 289.4 == eandg Spin: 0.79174699 Energy calculation finished, energy: -2.272342111E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 9 Energy 8.5578E-04 Target: 1.0000E-06 converged? no Max step 1.2296E-01 Target: 1.8000E-03 converged? no component 101 RMS step 2.6259E-02 Target: 1.2000E-03 converged? no Max grad 5.6644E-03 Target: 4.5000E-04 converged? no component 70 RMS grad 1.3313E-03 Target: 3.0000E-04 converged? no Predicted step length 1.594E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 32.1 Ttot: 321.5 == eandg Spin: 0.79106254 Energy calculation finished, energy: -2.272342814E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 10 Energy 7.0268E-04 Target: 1.0000E-06 converged? no Max step 6.3962E-02 Target: 1.8000E-03 converged? no component 101 RMS step 1.5132E-02 Target: 1.2000E-03 converged? no Max grad 3.0457E-03 Target: 4.5000E-04 converged? no component 100 RMS grad 8.1731E-04 Target: 3.0000E-04 converged? no Predicted step length 5.879E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 28.5 Ttot: 350.1 == eandg Spin: 0.79102002 Energy calculation finished, energy: -2.272343122E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 11 Energy 3.0800E-04 Target: 1.0000E-06 converged? no Max step 3.3229E-02 Target: 1.8000E-03 converged? no component 100 RMS step 5.5804E-03 Target: 1.2000E-03 converged? no Max grad 2.5761E-03 Target: 4.5000E-04 converged? no component 100 RMS grad 6.9242E-04 Target: 3.0000E-04 converged? no Predicted step length 3.885E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 23.1 Ttot: 373.2 == eandg Spin: 0.79122841 Energy calculation finished, energy: -2.272344343E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 12 Energy 1.2212E-03 Target: 1.0000E-06 converged? no Max step 1.6206E-01 Target: 1.8000E-03 converged? no component 100 RMS step 3.6872E-02 Target: 1.2000E-03 converged? no Max grad 2.2473E-03 Target: 4.5000E-04 converged? no component 61 RMS grad 6.2801E-04 Target: 3.0000E-04 converged? no Predicted step length 4.250E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 34.1 Ttot: 407.2 == eandg Spin: 0.79156486 Energy calculation finished, energy: -2.272342480E+03 Rejecting step, energy 1.864E-03 higher Trust radius 2.125E-01 dl-find/turbomole/=============================== Tstep: 38.3 Ttot: 445.5 == eandg Spin: 0.79142699 Energy calculation finished, energy: -2.272344294E+03 Rejecting step, energy 4.883E-05 higher Trust radius 1.063E-01 dl-find/turbomole/=============================== Tstep: 25.6 Ttot: 471.2 == eandg Spin: 0.79133657 Energy calculation finished, energy: -2.272344547E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 15 Energy 2.0395E-04 Target: 1.0000E-06 converged? no Max step 4.5563E-02 Target: 1.8000E-03 converged? no component 110 RMS step 1.0085E-02 Target: 1.2000E-03 converged? no Max grad 3.5052E-03 Target: 4.5000E-04 converged? no component 22 RMS grad 8.4350E-04 Target: 3.0000E-04 converged? no Predicted step length 1.701E-01 Trust radius 2.125E-01 dl-find/turbomole/=============================== Tstep: 24.9 Ttot: 496.1 == eandg Spin: 0.79148327 Energy calculation finished, energy: -2.272344815E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 16 Energy 2.6758E-04 Target: 1.0000E-06 converged? no Max step 7.6414E-02 Target: 1.8000E-03 converged? no component 110 RMS step 1.6142E-02 Target: 1.2000E-03 converged? no Max grad 1.9549E-03 Target: 4.5000E-04 converged? no component 70 RMS grad 5.5245E-04 Target: 3.0000E-04 converged? no Predicted step length 2.017E-01 Trust radius 4.250E-01 dl-find/turbomole/=============================== Tstep: 26.3 Ttot: 522.4 == eandg Spin: 0.79168602 Energy calculation finished, energy: -2.272345094E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 17 Energy 2.7967E-04 Target: 1.0000E-06 converged? no Max step 9.9773E-02 Target: 1.8000E-03 converged? no component 110 RMS step 1.9148E-02 Target: 1.2000E-03 converged? no Max grad 1.4112E-03 Target: 4.5000E-04 converged? no component 40 RMS grad 4.3333E-04 Target: 3.0000E-04 converged? no Predicted step length 3.091E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 27.7 Ttot: 550.0 == eandg Spin: 0.79180996 Energy calculation finished, energy: -2.272345678E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 18 Energy 5.8373E-04 Target: 1.0000E-06 converged? no Max step 1.6006E-01 Target: 1.8000E-03 converged? no component 110 RMS step 2.9335E-02 Target: 1.2000E-03 converged? no Max grad 3.3763E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 5.7082E-04 Target: 3.0000E-04 converged? no Predicted step length 5.137E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 27.0 Ttot: 577.1 == eandg Spin: 0.79189772 Energy calculation finished, energy: -2.272345240E+03 Rejecting step, energy 4.385E-04 higher Trust radius 2.500E-01 dl-find/turbomole/=============================== Tstep: 29.3 Ttot: 606.4 == eandg Spin: 0.79184959 Energy calculation finished, energy: -2.272345909E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 20 Energy 2.3077E-04 Target: 1.0000E-06 converged? no Max step 1.2872E-01 Target: 1.8000E-03 converged? no component 110 RMS step 2.3729E-02 Target: 1.2000E-03 converged? no Max grad 8.3743E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 1.1859E-03 Target: 3.0000E-04 converged? no Predicted step length 1.293E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 29.7 Ttot: 636.0 == eandg Spin: 0.79170938 Energy calculation finished, energy: -2.272346235E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 21 Energy 3.2651E-04 Target: 1.0000E-06 converged? no Max step 5.0230E-02 Target: 1.8000E-03 converged? no component 110 RMS step 1.2273E-02 Target: 1.2000E-03 converged? no Max grad 1.4093E-03 Target: 4.5000E-04 converged? no component 23 RMS grad 4.9234E-04 Target: 3.0000E-04 converged? no Predicted step length 1.106E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 27.0 Ttot: 663.0 == eandg Spin: 0.79150669 Energy calculation finished, energy: -2.272346414E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 22 Energy 1.7834E-04 Target: 1.0000E-06 converged? no Max step 4.9642E-02 Target: 1.8000E-03 converged? no component 101 RMS step 1.0499E-02 Target: 1.2000E-03 converged? no Max grad 1.3047E-03 Target: 4.5000E-04 converged? no component 29 RMS grad 3.8339E-04 Target: 3.0000E-04 converged? no Predicted step length 1.262E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 26.6 Ttot: 689.7 == eandg Spin: 0.79138840 Energy calculation finished, energy: -2.272346602E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 23 Energy 1.8840E-04 Target: 1.0000E-06 converged? no Max step 5.4221E-02 Target: 1.8000E-03 converged? no component 110 RMS step 1.1979E-02 Target: 1.2000E-03 converged? no Max grad 1.6535E-03 Target: 4.5000E-04 converged? no component 65 RMS grad 3.7897E-04 Target: 3.0000E-04 converged? no Predicted step length 2.753E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 30.8 Ttot: 720.4 == eandg Spin: 0.79140339 Energy calculation finished, energy: -2.272346813E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 24 Energy 2.1122E-04 Target: 1.0000E-06 converged? no Max step 1.4312E-01 Target: 1.8000E-03 converged? no component 110 RMS step 2.6135E-02 Target: 1.2000E-03 converged? no Max grad 8.8685E-03 Target: 4.5000E-04 converged? no component 68 RMS grad 1.3390E-03 Target: 3.0000E-04 converged? no Predicted step length 6.407E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 31.8 Ttot: 752.2 == eandg Spin: 0.79144246 Energy calculation finished, energy: -2.272347083E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 25 Energy 2.6972E-04 Target: 1.0000E-06 converged? no Max step 3.1306E-02 Target: 1.8000E-03 converged? no component 110 RMS step 6.0816E-03 Target: 1.2000E-03 converged? no Max grad 1.5892E-03 Target: 4.5000E-04 converged? no component 68 RMS grad 3.7175E-04 Target: 3.0000E-04 converged? no Predicted step length 5.748E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 24.8 Ttot: 777.0 == eandg Spin: 0.79156677 Energy calculation finished, energy: -2.272347245E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 26 Energy 1.6192E-04 Target: 1.0000E-06 converged? no Max step 2.6714E-02 Target: 1.8000E-03 converged? no component 110 RMS step 5.4556E-03 Target: 1.2000E-03 converged? no Max grad 9.8805E-04 Target: 4.5000E-04 converged? no component 67 RMS grad 2.7490E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.330E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 32.7 Ttot: 809.7 == eandg Spin: 0.79171200 Energy calculation finished, energy: -2.272347397E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 27 Energy 1.5215E-04 Target: 1.0000E-06 converged? no Max step 7.3054E-02 Target: 1.8000E-03 converged? no component 110 RMS step 1.2625E-02 Target: 1.2000E-03 converged? no Max grad 9.8431E-04 Target: 4.5000E-04 converged? no component 68 RMS grad 3.0956E-04 Target: 3.0000E-04 converged? no Predicted step length 1.472E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 30.9 Ttot: 840.5 == eandg Spin: 0.79168989 Energy calculation finished, energy: -2.272347457E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 28 Energy 6.0341E-05 Target: 1.0000E-06 converged? no Max step 7.6686E-02 Target: 1.8000E-03 converged? no component 110 RMS step 1.3976E-02 Target: 1.2000E-03 converged? no Max grad 1.7544E-03 Target: 4.5000E-04 converged? no component 10 RMS grad 3.5962E-04 Target: 3.0000E-04 converged? no Predicted step length 3.412E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 33.9 Ttot: 874.5 == eandg Spin: 0.79158121 Energy calculation finished, energy: -2.272347432E+03 Rejecting step, energy 2.542E-05 higher Trust radius 1.706E-01 dl-find/turbomole/=============================== Tstep: 35.5 Ttot: 910.0 == eandg Spin: 0.79163237 Energy calculation finished, energy: -2.272347585E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 30 Energy 1.2776E-04 Target: 1.0000E-06 converged? no Max step 8.8348E-02 Target: 1.8000E-03 converged? no component 110 RMS step 1.6192E-02 Target: 1.2000E-03 converged? no Max grad 4.7837E-03 Target: 4.5000E-04 converged? no component 10 RMS grad 6.0403E-04 Target: 3.0000E-04 converged? no Predicted step length 7.183E-02 Trust radius 3.412E-01 dl-find/turbomole/=============================== Tstep: 31.3 Ttot: 941.4 == eandg Spin: 0.79151020 Energy calculation finished, energy: -2.272347679E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 31 Energy 9.3748E-05 Target: 1.0000E-06 converged? no Max step 3.1413E-02 Target: 1.8000E-03 converged? no component 110 RMS step 6.8181E-03 Target: 1.2000E-03 converged? no Max grad 9.4310E-04 Target: 4.5000E-04 converged? no component 67 RMS grad 2.4762E-04 Target: 3.0000E-04 converged? yes Predicted step length 4.350E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 29.7 Ttot: 971.0 == eandg Spin: 0.79143081 Energy calculation finished, energy: -2.272347720E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 32 Energy 4.1067E-05 Target: 1.0000E-06 converged? no Max step 1.5272E-02 Target: 1.8000E-03 converged? no component 110 RMS step 4.1287E-03 Target: 1.2000E-03 converged? no Max grad 9.1751E-04 Target: 4.5000E-04 converged? no component 67 RMS grad 2.5739E-04 Target: 3.0000E-04 converged? yes Predicted step length 1.122E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 26.7 Ttot: 997.7 == eandg Spin: 0.79130627 Energy calculation finished, energy: -2.272347790E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 33 Energy 6.9651E-05 Target: 1.0000E-06 converged? no Max step 4.7944E-02 Target: 1.8000E-03 converged? no component 110 RMS step 1.0653E-02 Target: 1.2000E-03 converged? no Max grad 1.7525E-03 Target: 4.5000E-04 converged? no component 10 RMS grad 3.1764E-04 Target: 3.0000E-04 converged? no Predicted step length 1.798E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 27.3 Ttot: 1025.1 == eandg Spin: 0.79124429 Energy calculation finished, energy: -2.272347942E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 34 Energy 1.5193E-04 Target: 1.0000E-06 converged? no Max step 8.6702E-02 Target: 1.8000E-03 converged? no component 110 RMS step 1.7064E-02 Target: 1.2000E-03 converged? no Max grad 2.4779E-03 Target: 4.5000E-04 converged? no component 26 RMS grad 3.5833E-04 Target: 3.0000E-04 converged? no Predicted step length 3.513E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 24.8 Ttot: 1049.9 == eandg Spin: 0.79111529 Energy calculation finished, energy: -2.272347856E+03 Rejecting step, energy 8.559E-05 higher Trust radius 1.756E-01 dl-find/turbomole/=============================== Tstep: 34.8 Ttot: 1084.7 == eandg Spin: 0.79117376 Energy calculation finished, energy: -2.272347958E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 36 Energy 1.6398E-05 Target: 1.0000E-06 converged? no Max step 8.3560E-02 Target: 1.8000E-03 converged? no component 110 RMS step 1.6672E-02 Target: 1.2000E-03 converged? no Max grad 3.6351E-03 Target: 4.5000E-04 converged? no component 26 RMS grad 5.4141E-04 Target: 3.0000E-04 converged? no Predicted step length 5.637E-02 Trust radius 3.513E-01 dl-find/turbomole/=============================== Tstep: 27.8 Ttot: 1112.5 == eandg Spin: 0.79122472 Energy calculation finished, energy: -2.272348079E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 37 Energy 1.2100E-04 Target: 1.0000E-06 converged? no Max step 2.4526E-02 Target: 1.8000E-03 converged? no component 110 RMS step 5.3504E-03 Target: 1.2000E-03 converged? no Max grad 7.0128E-04 Target: 4.5000E-04 converged? no component 13 RMS grad 2.1448E-04 Target: 3.0000E-04 converged? yes Predicted step length 4.684E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 24.3 Ttot: 1136.8 == eandg Spin: 0.79128559 Energy calculation finished, energy: -2.272348129E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 38 Energy 4.9685E-05 Target: 1.0000E-06 converged? no Max step 1.7047E-02 Target: 1.8000E-03 converged? no component 110 RMS step 4.4463E-03 Target: 1.2000E-03 converged? no Max grad 8.8146E-04 Target: 4.5000E-04 converged? no component 10 RMS grad 2.3886E-04 Target: 3.0000E-04 converged? yes Predicted step length 9.015E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 24.0 Ttot: 1160.8 == eandg Spin: 0.79134799 Energy calculation finished, energy: -2.272348204E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 39 Energy 7.5717E-05 Target: 1.0000E-06 converged? no Max step 3.3281E-02 Target: 1.8000E-03 converged? no component 110 RMS step 8.5567E-03 Target: 1.2000E-03 converged? no Max grad 1.7089E-03 Target: 4.5000E-04 converged? no component 10 RMS grad 3.1338E-04 Target: 3.0000E-04 converged? no Predicted step length 1.653E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 24.5 Ttot: 1185.4 == eandg Spin: 0.79141955 Energy calculation finished, energy: -2.272348312E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 40 Energy 1.0725E-04 Target: 1.0000E-06 converged? no Max step 6.1258E-02 Target: 1.8000E-03 converged? no component 110 RMS step 1.5693E-02 Target: 1.2000E-03 converged? no Max grad 1.7247E-03 Target: 4.5000E-04 converged? no component 10 RMS grad 2.9582E-04 Target: 3.0000E-04 converged? yes Predicted step length 2.920E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 29.7 Ttot: 1215.0 == eandg Spin: 0.79163517 Energy calculation finished, energy: -2.272348387E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 41 Energy 7.5241E-05 Target: 1.0000E-06 converged? no Max step 1.0868E-01 Target: 1.8000E-03 converged? no component 110 RMS step 2.7717E-02 Target: 1.2000E-03 converged? no Max grad 1.2971E-03 Target: 4.5000E-04 converged? no component 10 RMS grad 2.6367E-04 Target: 3.0000E-04 converged? yes Predicted step length 4.457E-01 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 27.5 Ttot: 1242.5 == eandg Spin: 0.79146191 Energy calculation finished, energy: -2.272348421E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 42 Energy 3.3793E-05 Target: 1.0000E-06 converged? no Max step 1.7397E-01 Target: 1.8000E-03 converged? no component 93 RMS step 4.2299E-02 Target: 1.2000E-03 converged? no Max grad 1.7724E-03 Target: 4.5000E-04 converged? no component 34 RMS grad 3.9310E-04 Target: 3.0000E-04 converged? no Predicted step length 9.902E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 31.5 Ttot: 1274.0 == eandg Spin: 0.79159560 Energy calculation finished, energy: -2.272348575E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 43 Energy 1.5404E-04 Target: 1.0000E-06 converged? no Max step 3.8124E-02 Target: 1.8000E-03 converged? no component 110 RMS step 9.3990E-03 Target: 1.2000E-03 converged? no Max grad 3.3566E-04 Target: 4.5000E-04 converged? yes component 37 RMS grad 1.1464E-04 Target: 3.0000E-04 converged? yes Predicted step length 4.042E-02 Trust radius 5.000E-01 dl-find/turbomole/=============================== Tstep: 28.5 Ttot: 1302.5 == eandg Spin: 0.79159719 Energy calculation finished, energy: -2.272348574E+03 Rejecting step, energy 3.080E-07 higher Trust radius 2.021E-02 dl-find/turbomole/=============================== Tstep: 21.1 Ttot: 1323.6 == eandg Spin: 0.79159965 Energy calculation finished, energy: -2.272348579E+03 Wolfe conditions fulfilled, increasing trust radius Testing convergence in cycle 45 Energy 4.2080E-06 Target: 1.0000E-06 converged? no Max step 6.3586E-03 Target: 1.8000E-03 converged? no component 109 RMS step 1.9183E-03 Target: 1.2000E-03 converged? no Max grad 2.5520E-04 Target: 4.5000E-04 converged? yes component 100 RMS grad 9.9541E-05 Target: 3.0000E-04 converged? yes Predicted step length 1.108E-01 Trust radius 4.042E-02 dl-find/turbomole/=============================== Tstep: 20.3 Ttot: 1344.0 == eandg Spin: 0.79158405 Energy calculation finished, energy: -2.272348567E+03 Rejecting step, energy 1.183E-05 higher Trust radius 2.021E-02 dl-find/turbomole/=============================== Tstep: 21.0 Ttot: 1365.0 == eandg Spin: 0.79158925 Energy calculation finished, energy: -2.272348558E+03 Rejecting step, energy 2.113E-05 higher Trust radius 1.011E-02 dl-find/turbomole/=============================== Tstep: 17.9 Ttot: 1382.9 == eandg Spin: 0.79159385 Energy calculation finished, energy: -2.272348552E+03 Rejecting step, energy 2.677E-05 higher Trust radius 5.053E-03 dl-find/turbomole/=============================== Tstep: 17.6 Ttot: 1400.5 == eandg Spin: 0.79159651 Energy calculation finished, energy: -2.272348577E+03 Rejecting step, energy 2.193E-06 higher Trust radius 2.526E-03 dl-find/turbomole/=============================== Tstep: 17.4 Ttot: 1417.9 == eandg Spin: 0.79159750 Energy calculation finished, energy: -2.272348575E+03 Rejecting step, energy 4.036E-06 higher Trust radius 1.263E-03 dl-find/turbomole/=============================== Tstep: 14.5 Ttot: 1432.4 == eandg Spin: 0.79159847 Energy calculation finished, energy: -2.272348580E+03 Testing convergence in cycle 51 Energy 9.3800E-07 Target: 1.0000E-06 converged? yes Max step 4.7051E-04 Target: 1.8000E-03 converged? yes component 93 RMS step 1.1990E-04 Target: 1.2000E-03 converged? yes Max grad 2.5420E-04 Target: 4.5000E-04 converged? yes component 100 RMS grad 9.9087E-05 Target: 3.0000E-04 converged? yes Convergence reached Optimisation converged ---------------------- Final converged energy: -2272.348579811000 DL-FIND Report: =============== Optimisation algorithm: L-BFGS Number of steps in L-BFGS memory ............... 50 Trust radius based on energy Maximum step length ............................ 5.000E-01 Coordinate system: Mass-weighted Cartesian coordinates Number of atoms ................................ 37 Number of input geometries ..................... 1 Variables to be optimised ...................... 111 No restart information is written This run has not been restarted. Number of energy evaluations on this processor . 51 Number of steps ................................ 51 Number of accepted steps / line searches ....... 40 Timing report ============= Module CPU time Wall clock time Total ................................. 1.754 (100.00%) 1446.791 (100.00%) seconds Energy and Gradient ................... 1.729 ( 98.57%) 1446.733 (100.00%) seconds Step direction ........................ 0.009 ( 0.52%) 0.041 ( 0.00%) seconds Coordinate transformation ............. 0.000 ( 0.02%) 0.000 ( 0.00%) seconds Checkpoint file I/O ................... 0.000 ( 0.00%) 0.000 ( 0.00%) seconds XYZ-file I/O .......................... 0.000 ( 0.00%) 0.000 ( 0.00%) seconds exit 0 write_xyz/======================================= Tstep: 14.5 Ttot: 1446.9 == dl-find/========================================= Tstep: 0.0 Ttot: 1446.9 == dl-find/copy_object/============================= Tstep: 0.0 Ttot: 1446.9 == dl-find/get_number_of_atoms/===================== Tstep: 0.0 Ttot: 1446.9 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 1446.9 == dl-find/set_matrix_size/========================= Tstep: 0.0 Ttot: 1446.9 == Using 2018 CODATA recommended values *********************************************************************** ** ** ** --------------------- ** ** DL-FIND ** ** Geometry Optimisation ** ** --------------------- ** ** ** ** J. Kaestner, J.M. Carr, T.W. Keal, ** ** W. Thiel, A. Wander and P. Sherwood ** ** ** ** J. Phys. Chem. A, 2009, 113 (43), 11856. ** ** ** ** Please include this reference in published work using DL-FIND. ** ** ** ** Copyright: STFC Daresbury Laboratory ** ** and the University of Stuttgart ** ** Revision: 341 $ ** ** ** *********************************************************************** Atom 1 free Atom 2 free Atom 3 free Atom 4 free Atom 5 free Atom 6 free Atom 7 free Atom 8 free Atom 9 free Atom 10 free Atom 11 free Atom 12 free Atom 13 free Atom 14 free Atom 15 free Atom 16 free Atom 17 free Atom 18 free Atom 19 free Atom 20 free Atom 21 free Atom 22 free Atom 23 free Atom 24 free Atom 25 free Atom 26 free Atom 27 free Atom 28 free Atom 29 free Atom 30 free Atom 31 free Atom 32 free Atom 33 free Atom 34 free Atom 35 free Atom 36 free Atom 37 free DL-FIND Report: =============== Optimisation algorithm: no optimisation, just calculate the Hessian and thermal corrections Modes assumed to have zero vibrational frequency 6 Temperature .................................... 3.000E+02 K Minimum wave number ............................ 1.000E+02 cm^-1 Finite difference for Hessian calculation ...... 1.000E-02 Step length: simple scaled Maximum step length ............................ 5.000E-01 Scaling step by ................................ 1.000E+00 Coordinate system: Mass-weighted Cartesian coordinates Number of atoms ................................ 37 Number of input geometries ..................... 1 Variables to be optimised ...................... 111 No restart information is written This run has not been restarted. Maximum number of steps ........................ 100 Maximum number of energy evaluations ........... 100000 dl-find/turbomole/=============================== Tstep: 0.0 Ttot: 1446.9 == eandg Spin: 0.79160757 Energy calculation finished, energy: -2.272348580E+03 dl-find/turbomole/=============================== Tstep: 58.9 Ttot: 1505.7 == hessian Analytic hessian calculated Hessian eigenvalues: -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 0.00013 0.00020 0.00030 0.00040 0.00043 0.00049 0.00065 0.00072 0.00089 0.00111 0.00116 0.00130 0.00157 0.00166 0.00186 0.00191 0.00208 0.00238 0.00252 0.00272 0.00291 0.00314 0.00322 0.00333 0.00363 0.00378 0.00399 0.00439 0.00474 0.00497 0.00526 0.00567 0.00573 0.00584 0.00619 0.00655 0.00665 0.00675 0.00690 0.00717 0.00731 0.00816 0.00848 0.00965 0.00970 0.01007 0.01066 0.01095 0.01225 0.01244 0.01428 0.01439 0.01744 0.01899 0.01914 0.02097 0.02237 0.02274 0.02304 0.02479 0.02758 0.02778 0.02863 0.03180 0.03234 0.03501 0.03578 0.03812 0.03857 0.04134 0.04822 0.04975 0.05189 0.05351 0.05603 0.05690 0.06067 0.06219 0.06329 0.06549 0.06812 0.06858 0.07375 0.07688 0.07833 0.08196 0.08542 0.08782 0.09209 0.09395 0.09723 0.09844 0.10133 0.10914 0.36281 0.39492 0.39516 0.39562 0.39805 0.39935 0.40074 0.40113 Testing convergence in cycle 1 Max grad 2.5387E-04 Target: 4.5000E-04 converged? yes component 100 RMS grad 9.8934E-05 Target: 3.0000E-04 converged? yes Convergence reached Projecting out translational and rotational modes Number of translational/rotational modes: 6 Thermochemical analysis Mode Eigenvalue Frequency Vib.T.(K) ZPE (H) Vib. Ene.(H) - T*S (H) 1 0.0000032045 9.202 13.240 0.0000209637 0.0007403671 -0.0016572063 2 0.0000215249 23.849 34.314 0.0000543326 0.0007403671 -0.0016572063 3 0.0000406266 32.765 47.141 0.0000746441 0.0007403671 -0.0016572063 4 0.0001334587 59.385 85.442 0.0001352893 0.0007403671 -0.0016572063 5 0.0001990731 72.529 104.353 0.0001652328 0.0007403671 -0.0016572063 6 0.0003040806 89.639 128.971 0.0002042134 0.0007403671 -0.0016572063 7 0.0004038728 103.306 148.635 0.0002353489 0.0007340494 -0.0016269084 8 0.0004271685 106.244 152.861 0.0002420414 0.0007284686 -0.0016008233 9 0.0004876284 113.514 163.321 0.0002586035 0.0007147890 -0.0015393769 10 0.0006518363 131.242 188.828 0.0002989918 0.0006822121 -0.0014053900 11 0.0007228887 138.210 198.854 0.0003148659 0.0006697100 -0.0013579177 12 0.0008896300 153.324 220.598 0.0003492968 0.0006431737 -0.0012632421 13 0.0011091398 171.198 246.315 0.0003900166 0.0006128072 -0.0011636081 14 0.0011608489 175.143 251.991 0.0003990045 0.0006062517 -0.0011431653 15 0.0013037068 185.607 267.047 0.0004228437 0.0005891194 -0.0010913463 16 0.0015704784 203.714 293.099 0.0004640940 0.0005603436 -0.0010090596 17 0.0016609602 209.500 301.424 0.0004772760 0.0005513778 -0.0009845251 18 0.0018556690 221.439 318.602 0.0005044757 0.0005332258 -0.0009363137 19 0.0019107983 224.704 323.300 0.0005119144 0.0005283426 -0.0009236609 20 0.0020757675 234.204 336.967 0.0005335551 0.0005143328 -0.0008880641 21 0.0023759700 250.568 360.511 0.0005708348 0.0004908772 -0.0008306598 22 0.0025224849 258.178 371.460 0.0005881719 0.0004802582 -0.0008055126 23 0.0027220036 268.194 385.871 0.0006109903 0.0004665579 -0.0007737928 24 0.0029054822 277.085 398.664 0.0006312466 0.0004546561 -0.0007468677 25 0.0031387624 287.994 414.359 0.0006560987 0.0004403845 -0.0007153146 26 0.0032224789 291.809 419.849 0.0006647908 0.0004354780 -0.0007046444 27 0.0033279658 296.547 426.665 0.0006755840 0.0004294463 -0.0006916478 28 0.0036320336 309.798 445.731 0.0007057727 0.0004129302 -0.0006567184 29 0.0037754441 315.855 454.445 0.0007195715 0.0004055531 -0.0006414172 30 0.0039883582 324.639 467.084 0.0007395832 0.0003950438 -0.0006199273 31 0.0043939407 340.746 490.258 0.0007762776 0.0003763474 -0.0005825535 32 0.0047446229 354.083 509.446 0.0008066605 0.0003614186 -0.0005534621 33 0.0049707400 362.422 521.445 0.0008256585 0.0003523330 -0.0005360690 34 0.0052640979 372.963 536.611 0.0008496732 0.0003411182 -0.0005149132 35 0.0056677874 387.000 556.807 0.0008816510 0.0003266440 -0.0004881040 36 0.0057260295 388.983 559.660 0.0008861694 0.0003246406 -0.0004844360 37 0.0058379892 392.768 565.105 0.0008947910 0.0003208462 -0.0004775167 38 0.0061885145 404.387 581.823 0.0009212620 0.0003094262 -0.0004569091 39 0.0065516142 416.082 598.648 0.0009479035 0.0002982778 -0.0004370986 40 0.0066498807 419.190 603.121 0.0009549857 0.0002953715 -0.0004319828 41 0.0067488120 422.297 607.591 0.0009620632 0.0002924910 -0.0004269320 42 0.0069024385 427.076 614.468 0.0009729516 0.0002881057 -0.0004192796 43 0.0071674406 435.197 626.152 0.0009914527 0.0002807815 -0.0004065974 44 0.0073142882 439.633 632.534 0.0010015577 0.0002768480 -0.0003998365 45 0.0081575821 464.285 668.003 0.0010577199 0.0002558274 -0.0003642860 46 0.0084773067 473.296 680.968 0.0010782486 0.0002484911 -0.0003521027 47 0.0096521919 505.030 726.626 0.0011505432 0.0002240735 -0.0003123545 48 0.0096988065 506.248 728.378 0.0011533181 0.0002231791 -0.0003109213 49 0.0100722919 515.903 742.270 0.0011753145 0.0002161975 -0.0002997893 50 0.0106641226 530.844 763.766 0.0012093514 0.0002057677 -0.0002833367 51 0.0109509714 537.936 773.970 0.0012255084 0.0002009720 -0.0002758420 52 0.0122510734 568.973 818.625 0.0012962149 0.0001811151 -0.0002452722 53 0.0124418055 573.385 824.972 0.0013062661 0.0001784371 -0.0002412055 54 0.0142771648 614.222 883.728 0.0013993003 0.0001552611 -0.0002065576 55 0.0143941989 616.734 887.343 0.0014050239 0.0001539267 -0.0002045922 56 0.0174359824 678.778 976.609 0.0015463691 0.0001240615 -0.0001614268 57 0.0189916241 708.411 1019.245 0.0016138791 0.0001117303 -0.0001440601 58 0.0191449878 711.266 1023.353 0.0016203823 0.0001106032 -0.0001424859 59 0.0209666594 744.336 1070.933 0.0016957217 0.0000982780 -0.0001254172 60 0.0223699129 768.841 1106.190 0.0017515482 0.0000899685 -0.0001140600 61 0.0227437058 775.238 1115.394 0.0017661215 0.0000879080 -0.0001112626 62 0.0230448828 780.354 1122.755 0.0017777767 0.0000862913 -0.0001090730 63 0.0247903750 809.368 1164.499 0.0018438751 0.0000776288 -0.0000974201 64 0.0275818940 853.722 1228.315 0.0019449211 0.0000659269 -0.0000818938 65 0.0277762053 856.724 1232.634 0.0019517600 0.0000651973 -0.0000809340 66 0.0286250586 869.716 1251.327 0.0019813589 0.0000621251 -0.0000769038 67 0.0318010501 916.695 1318.920 0.0020883856 0.0000521066 -0.0000638854 68 0.0323408354 924.442 1330.066 0.0021060349 0.0000506074 -0.0000619540 69 0.0350066147 961.788 1383.798 0.0021911142 0.0000439313 -0.0000534079 70 0.0357811779 972.370 1399.024 0.0022152221 0.0000421959 -0.0000512013 71 0.0381202323 1003.649 1444.028 0.0022864817 0.0000374364 -0.0000451823 72 0.0385694312 1009.545 1452.511 0.0022999139 0.0000365981 -0.0000441271 73 0.0413414208 1045.194 1503.801 0.0023811275 0.0000318960 -0.0000382379 74 0.0482174361 1128.772 1624.051 0.0025715325 0.0000230201 -0.0000272629 75 0.0497549897 1146.628 1649.742 0.0026122111 0.0000214572 -0.0000253511 76 0.0518933104 1171.008 1684.820 0.0026677532 0.0000194864 -0.0000229499 77 0.0535142385 1189.156 1710.931 0.0027090975 0.0000181334 -0.0000213077 78 0.0560257795 1216.741 1750.619 0.0027719405 0.0000162482 -0.0000190285 79 0.0568980796 1226.177 1764.195 0.0027934362 0.0000156477 -0.0000183048 80 0.0606670774 1266.137 1821.689 0.0028844731 0.0000133332 -0.0000155264 81 0.0621948009 1281.980 1844.483 0.0029205658 0.0000125102 -0.0000145427 82 0.0632895277 1293.213 1860.646 0.0029461570 0.0000119566 -0.0000138824 83 0.0654862262 1315.465 1892.660 0.0029968495 0.0000109290 -0.0000126597 84 0.0681223174 1341.680 1930.378 0.0030565722 0.0000098277 -0.0000113538 85 0.0685810337 1346.190 1936.867 0.0030668460 0.0000096495 -0.0000111429 86 0.0737519728 1396.018 2008.559 0.0031803636 0.0000078769 -0.0000090527 87 0.0768781434 1425.298 2050.686 0.0032470681 0.0000069874 -0.0000080091 88 0.0783279407 1438.675 2069.932 0.0032775423 0.0000066143 -0.0000075724 89 0.0819596025 1471.649 2117.374 0.0033526628 0.0000057754 -0.0000065933 90 0.0854245370 1502.435 2161.668 0.0034227980 0.0000050863 -0.0000057919 91 0.0878156127 1523.316 2191.713 0.0034703703 0.0000046652 -0.0000053035 92 0.0920915067 1559.962 2244.437 0.0035538553 0.0000040070 -0.0000045424 93 0.0939505755 1575.629 2266.979 0.0035895473 0.0000037541 -0.0000042508 94 0.0972342916 1602.928 2306.256 0.0036517386 0.0000033503 -0.0000037860 95 0.0984396030 1612.832 2320.506 0.0036743023 0.0000032145 -0.0000036300 96 0.1013321792 1636.357 2354.352 0.0037278948 0.0000029133 -0.0000032845 97 0.1091364978 1698.202 2443.333 0.0038687882 0.0000022472 -0.0000025231 98 0.3628123283 3096.316 4454.908 0.0070539272 0.0000000050 -0.0000000054 99 0.3949223635 3230.429 4647.866 0.0073594578 0.0000000028 -0.0000000029 100 0.3951556844 3231.383 4649.239 0.0073616314 0.0000000027 -0.0000000029 101 0.3956226342 3233.291 4651.985 0.0073659797 0.0000000027 -0.0000000029 102 0.3980475957 3243.185 4666.220 0.0073885200 0.0000000026 -0.0000000028 103 0.3993541759 3248.504 4673.872 0.0074006364 0.0000000025 -0.0000000027 104 0.4007434830 3254.150 4681.995 0.0074134982 0.0000000025 -0.0000000026 105 0.4011299255 3255.718 4684.252 0.0074170718 0.0000000025 -0.0000000026 total 0.2085865981 0.0257226948 -0.0456557034 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 ......................... 0.208587 547.644 130.890 65866.4 H_trans ..................... 0.002375 6.236 1.490 750.0 H_rot ....................... 0.001425 3.742 0.894 450.0 H_vib ....................... 0.025723 67.535 16.141 8122.6 H_total ..................... 0.029523 77.512 18.526 9322.6 S_trans*T ................... 0.020947 54.996 13.144 6614.5 S_rot*T ..................... 0.017367 45.597 10.898 5484.1 S_vib*T ..................... 0.045656 119.869 28.649 14416.9 S_total*T ................... 0.083970 220.462 52.692 26515.5 H(T) ........................ 0.238109 625.156 149.416 75189.0 S(T)*T ...................... 0.083970 220.462 52.692 26515.5 G(T) ........................ 0.154140 404.694 96.724 48673.5 Total free energy G (electronic energy+ZPE+RRHO): -2272.194440 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 ................... 0.017903 47.005 11.234 5653.4 S_total*T ................... 0.080926 212.471 50.782 25554.4 S(T)*T ...................... 0.080926 212.471 50.782 25554.4 G(T) ........................ 0.157184 412.685 98.634 49634.6 Total free energy G (electronic energy+ZPE+RRHO): -2272.191396 Hartree Writing Hessian file qts_hessian_rs.txt DL-FIND Report: =============== Optimisation algorithm: no optimisation, just calculate the Hessian and thermal corrections Modes assumed to have zero vibrational frequency 6 Temperature .................................... 3.000E+02 K Minimum wave number ............................ 1.000E+02 cm^-1 Finite difference for Hessian calculation ...... 1.000E-02 Step length: simple scaled Maximum step length ............................ 5.000E-01 Scaling step by ................................ 1.000E+00 Coordinate system: Mass-weighted Cartesian coordinates Number of atoms ................................ 37 Number of input geometries ..................... 1 Variables to be optimised ...................... 111 No restart information is written This run has not been restarted. Number of energy evaluations on this processor . 1 Number of steps ................................ 1 Number of accepted steps / line searches ....... 0 Timing report ============= Module CPU time Wall clock time Total ................................. 0.233 (100.00%) 1402.033 (100.00%) seconds Energy and Gradient ................... 0.009 ( 3.97%) 58.864 ( 4.20%) seconds Step direction ........................ 0.000 ( 0.00%) 0.000 ( 0.00%) seconds Coordinate transformation ............. 0.001 ( 0.60%) 0.009 ( 0.00%) seconds Checkpoint file I/O ................... 0.000 ( 0.00%) 0.000 ( 0.00%) seconds XYZ-file I/O .......................... 0.000 ( 0.01%) 0.000 ( 0.00%) seconds exit 0 Timing Analysis by Executable aoforce [ 1] 1342.853 47.1% rdgrad [ 52] 337.753 11.9% ridft [ 52] 1165.140 40.9% define [ 2] 0.475 0.0% ChemShell 2.684 0.1% Total 2848.905 Timing Analysis by Module module # calls time time (exc) percent write_xyz [ 1] 0.000 0.000 0.0% dl-find [ 2] 2848.852 0.322 0.0% turbomole [ 53] 2848.529 2847.930 100.0% set_matrix_element [ 159670] 0.584 0.584 0.0% get_number_of_bqs [ 55] 0.001 0.001 0.0% get_atom_entry [ 1961] 0.011 0.011 0.0% set_matrix_size [ 109] 0.002 0.002 0.0% get_number_of_atoms [ 55] 0.001 0.001 0.0% copy_object [ 2] 0.000 0.000 0.0% read_xyz [ 1] 0.001 0.001 0.0% Other 0.052 0.0% Total 2848.905 ChemShell exiting code 0 ### Cleaning up files ... removing unnecessary scratch files ... ### Compressing results and copying back result archive ... Creating tgz-file '/lustre/work/ws/ws1/st_st161905-Masterthesis/Pyrene_S4/carbon/9_Li9/from_silvia/new_attempt/st_st161905.18957151.tgz' ... st_st161905.18957151/ st_st161905.18957151/qts_hessian_rs.txt st_st161905.18957151/qts_reactant.txt st_st161905.18957151/vibmode_0111_mov.xyz st_st161905.18957151/vibmode_0110_mov.xyz st_st161905.18957151/vibmode_0109_mov.xyz st_st161905.18957151/vibmode_0108_mov.xyz st_st161905.18957151/vibmode_0107_mov.xyz st_st161905.18957151/vibmode_0106_mov.xyz st_st161905.18957151/vibmode_0105_mov.xyz st_st161905.18957151/vibmode_0104_mov.xyz st_st161905.18957151/vibmode_0103_mov.xyz st_st161905.18957151/vibmode_0102_mov.xyz st_st161905.18957151/vibmode_0101_mov.xyz st_st161905.18957151/vibmode_0100_mov.xyz st_st161905.18957151/vibmode_0099_mov.xyz st_st161905.18957151/vibmode_0098_mov.xyz st_st161905.18957151/vibmode_0097_mov.xyz st_st161905.18957151/vibmode_0096_mov.xyz st_st161905.18957151/vibmode_0095_mov.xyz st_st161905.18957151/vibmode_0094_mov.xyz st_st161905.18957151/vibmode_0093_mov.xyz st_st161905.18957151/vibmode_0092_mov.xyz st_st161905.18957151/vibmode_0091_mov.xyz st_st161905.18957151/vibmode_0090_mov.xyz st_st161905.18957151/vibmode_0089_mov.xyz st_st161905.18957151/vibmode_0088_mov.xyz st_st161905.18957151/vibmode_0087_mov.xyz st_st161905.18957151/vibmode_0086_mov.xyz st_st161905.18957151/vibmode_0085_mov.xyz st_st161905.18957151/vibmode_0084_mov.xyz st_st161905.18957151/vibmode_0083_mov.xyz st_st161905.18957151/vibmode_0082_mov.xyz st_st161905.18957151/vibmode_0081_mov.xyz st_st161905.18957151/vibmode_0080_mov.xyz st_st161905.18957151/vibmode_0079_mov.xyz st_st161905.18957151/vibmode_0078_mov.xyz st_st161905.18957151/vibmode_0077_mov.xyz st_st161905.18957151/vibmode_0076_mov.xyz st_st161905.18957151/vibmode_0075_mov.xyz st_st161905.18957151/vibmode_0074_mov.xyz st_st161905.18957151/vibmode_0073_mov.xyz st_st161905.18957151/vibmode_0072_mov.xyz st_st161905.18957151/vibmode_0071_mov.xyz st_st161905.18957151/vibmode_0070_mov.xyz st_st161905.18957151/vibmode_0069_mov.xyz st_st161905.18957151/vibmode_0068_mov.xyz st_st161905.18957151/vibmode_0067_mov.xyz st_st161905.18957151/vibmode_0066_mov.xyz st_st161905.18957151/vibmode_0065_mov.xyz st_st161905.18957151/vibmode_0064_mov.xyz st_st161905.18957151/vibmode_0063_mov.xyz st_st161905.18957151/vibmode_0062_mov.xyz st_st161905.18957151/vibmode_0061_mov.xyz st_st161905.18957151/vibmode_0060_mov.xyz st_st161905.18957151/vibmode_0059_mov.xyz st_st161905.18957151/vibmode_0058_mov.xyz st_st161905.18957151/vibmode_0057_mov.xyz st_st161905.18957151/vibmode_0056_mov.xyz st_st161905.18957151/vibmode_0055_mov.xyz st_st161905.18957151/vibmode_0054_mov.xyz st_st161905.18957151/vibmode_0053_mov.xyz st_st161905.18957151/vibmode_0052_mov.xyz st_st161905.18957151/vibmode_0051_mov.xyz st_st161905.18957151/vibmode_0050_mov.xyz st_st161905.18957151/vibmode_0049_mov.xyz st_st161905.18957151/vibmode_0048_mov.xyz st_st161905.18957151/vibmode_0047_mov.xyz st_st161905.18957151/vibmode_0046_mov.xyz st_st161905.18957151/vibmode_0045_mov.xyz st_st161905.18957151/vibmode_0044_mov.xyz st_st161905.18957151/vibmode_0043_mov.xyz st_st161905.18957151/vibmode_0042_mov.xyz st_st161905.18957151/vibmode_0041_mov.xyz st_st161905.18957151/vibmode_0040_mov.xyz st_st161905.18957151/vibmode_0039_mov.xyz st_st161905.18957151/vibmode_0038_mov.xyz st_st161905.18957151/vibmode_0037_mov.xyz st_st161905.18957151/vibmode_0036_mov.xyz st_st161905.18957151/vibmode_0035_mov.xyz st_st161905.18957151/vibmode_0034_mov.xyz st_st161905.18957151/vibmode_0033_mov.xyz st_st161905.18957151/vibmode_0032_mov.xyz st_st161905.18957151/vibmode_0031_mov.xyz st_st161905.18957151/vibmode_0030_mov.xyz st_st161905.18957151/vibmode_0029_mov.xyz st_st161905.18957151/vibmode_0028_mov.xyz st_st161905.18957151/vibmode_0027_mov.xyz st_st161905.18957151/vibmode_0026_mov.xyz st_st161905.18957151/vibmode_0025_mov.xyz st_st161905.18957151/vibmode_0024_mov.xyz st_st161905.18957151/vibmode_0023_mov.xyz st_st161905.18957151/vibmode_0022_mov.xyz st_st161905.18957151/vibmode_0021_mov.xyz st_st161905.18957151/vibmode_0020_mov.xyz st_st161905.18957151/vibmode_0019_mov.xyz st_st161905.18957151/vibmode_0018_mov.xyz st_st161905.18957151/vibmode_0017_mov.xyz st_st161905.18957151/vibmode_0016_mov.xyz st_st161905.18957151/vibmode_0015_mov.xyz st_st161905.18957151/vibmode_0014_mov.xyz st_st161905.18957151/vibmode_0013_mov.xyz st_st161905.18957151/vibmode_0012_mov.xyz st_st161905.18957151/vibmode_0011_mov.xyz st_st161905.18957151/vibmode_0010_mov.xyz st_st161905.18957151/vibmode_0009_mov.xyz st_st161905.18957151/vibmode_0008_mov.xyz st_st161905.18957151/vibmode_0007_mov.xyz st_st161905.18957151/vibmode_0006_mov.xyz st_st161905.18957151/vibmode_0005_mov.xyz st_st161905.18957151/vibmode_0004_mov.xyz st_st161905.18957151/vibmode_0003_mov.xyz st_st161905.18957151/vibmode_0002_mov.xyz st_st161905.18957151/vibmode_0001_mov.xyz st_st161905.18957151/vibspectrum st_st161905.18957151/vib_normal_modes st_st161905.18957151/hessian st_st161905.18957151/dipgrad st_st161905.18957151/amat.tmp st_st161905.18957151/a3mat.tmp st_st161905.18957151/a2mat.tmp st_st161905.18957151/aoforce.log st_st161905.18957151/control st_st161905.18957151/control.dbg st_st161905.18957151/dl-find.result st_st161905.18957151/gradient st_st161905.18957151/energy st_st161905.18957151/dl-find.gradient st_st161905.18957151/dl-find.energy st_st161905.18957151/dl-find.coo st_st161905.18957151/geom_opt.c st_st161905.18957151/rdgrad.log st_st161905.18957151/out.ccf st_st161905.18957151/cosmo_transfer.tmp st_st161905.18957151/statistics st_st161905.18957151/ridft.log st_st161905.18957151/auxbasis st_st161905.18957151/beta st_st161905.18957151/alpha st_st161905.18957151/basis st_st161905.18957151/define.log st_st161905.18957151/script st_st161905.18957151/point_charges st_st161905.18957151/coord.save st_st161905.18957151/coord st_st161905.18957151/path_force.xyz st_st161905.18957151/path_active.xyz st_st161905.18957151/path.xyz st_st161905.18957151/geom_ini.c st_st161905.18957151/chemsh.err st_st161905.18957151/opt.out st_st161905.18957151/opt.err st_st161905.18957151/opt.chm st_st161905.18957151/geom_opt.xyz st_st161905.18957151/chemshell_job.sh ### Cleanup of /tmp/st_st161905.18957151 is done by SYSTEM automatically END_TIME = 2025-11-05 19:03:01 ======================== JOB EFFICIENCY REPORT ======================== Job ID: 18957151 Cluster: justus2 User/Group: st_st161905/st_us-031100 State: COMPLETED (exit code 0) Nodes: 1 Cores per node: 24 CPU Utilized: 18:26:49 CPU Efficiency: 96.55% of 19:06:24 core-walltime Job Wall-clock time: 00:47:46 Memory Utilized: 4.62 GB Memory Efficiency: 8.95% of 51.56 GB