OPTIM version Unversioned directory, Copyright (C) David J. Wales OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword. This is free software, and you are welcome to redistribute it under certain conditions; provide keyword COPYRIGHT to see the details. getparams> OPTIM is running on host name sinister.ch.private.cam.ac.uk getparams> Number of atoms (or variables) determined as 7 getparams> Number of optimisation degrees of freedom 21 keywords> quip params file Carbon_GAP_V10_2_LDIter1_kptconsistent_grr6_2b_3b_soap_n12l4_sp9k_delta-2-0.05-0.1.xml keywords> quip init args string xml_label=GAP_2021_4_21_0_21_17_24_635 fetchz> LBFGS minimization, maximum steps= 1000 fetchz> 21 Cartesian coordinates will be optimised for 7 atoms fetchz> Box lengths: x 0.00000000, y 0.00000000, z 0.00000000 fetchz> Point group checked when RMS force < 0.00100000, highest symmetry axis tested for= 6 fetchz> Initial distance and eigenvalue tolerances in symmetry determination= 0.00010000 0.00010000 fetchz> Minimum number of optimization steps= 0 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 1000 fetchz> Maximum energy rise in LBFGS minimization= 0.1000000000E-03 fetchz> Number of updates in LBFGS= 200 fetchz> Number of updates in mind= 4 fetchz> Initial guess for diagonal elements in LBFGS= 0.1000 fetchz> Maximum step size in LBFGS energy minimization= 0.2000 fetchz> Maximum step size in LBFGS neb image minimization= 0.2000 fetchz> Warnings will be issued if atoms become closer than 0.5 units fetchz> Coordinates for intermediate steps will not be dumped to file points OPTIM> Using translational/rotational ev shift= 1000000.000 mylbfgs> Resetting LBFGS minimiser WARNING: Database was created with a later version of the code.Version of code used to generate the database is 1611600208.Version of current code is 0. Please update your code. Potential_Sum: Potential 1: Potential containing potential IP : 17 IPModel_Glue : Glue Potential IPModel_Glue : n_types = 1 cutoff = 10.000000000000000 IPModel_Glue : type 1 atomic_num 6 Potential 2: Potential containing potential IP : 6 IPModel_GAP : Gaussian Approximation Potential IPModel_GAP : label = GAP_2021_4_21_0_21_17_24_635 IPModel_GAP : cutoff = 4.5000000000000000 IPModel_GAP : E_scale = 1.0000000000000000 IPModel_GAP : command_line = at_file=train_GAP20_optB88vdW.xyz gap={distance_2b n_sparse=15 theta_uniform=1.0 sparse_method=uniform covariance_type=ard_se cutoff=4.5 delta=2.0:angle_3b n_sparse=200 theta_uniform=1.0 sparse_method=uniform covariance_type=ard_se cutoff=2.5 delta=0.05:soap n_max=12 l_max=4 atom_sigma=0.5 zeta=4.0 cutoff=4.5 cutoff_transition_width=1.0 central_weight=1.0 n_sparse=9000 delta=0.1 covariance_type=dot_product sparse_method=cur_points radial_decay=-0.5} default_sigma={0.002 0.2 0.2 0.0} energy_parameter_name=free_energy force_parameter_name=forces virial_parameter_name=virial do_copy_at_file=F sparse_jitter=1.0e-8 gp_file=Carbon_GAP_V10_2_LDIter1_kptconsistent_grr6_2b_3b_soap_n12l4_sp9k_delta-2-0.05-0.1.xml core_ip_args={IP Glue} core_param_file=r6_innercut.xml config_type_sigma={Liquid:0.050:0.5:0.5:0.0:Liquid_Interface:0.050:0.5:0.5:0.0:Amorphous_Bulk:0.005:0.2:0.2:0.0:Amorphous_Surfaces:0.005:0.2:0.2:0.0:Surfaces:0.002:0.1:0.2:0.0:Dimer:0.002:0.1:0.2:0.0:Fullerenes:0.002:0.1:0.2:0.0:Defects:0.001:0.01:0.05:0.0:Crystalline_Bulk:0.001:0.01:0.05:0.0:Nanotubes:0.001:0.01:0.05:0.0:Graphite:0.001:0.01:0.05:0.0:Diamond:0.001:0.01:0.05:0.0:Graphene:0.001:0.01:0.05:0.0:Graphite_Layer_Sep:0.001:0.01:0.05:0.0:Single_Atom:0.0001:0.001:0.05:0.0} IPModel_GAP : log likelihood = -0.24426315745665273E+007 -0.19294066588483833E+008 -0.16389945854980960E+009 mylbfgs> Energy and RMS force= -12.76930844 3.014007587 after 0 steps mylbfgs> Energy and RMS force= -14.28125126 3.477258728 after 1 steps, step: 0.10000 Search direction has positive projection onto gradient 0.9119845392 reversing step mylbfgs> Energy and RMS force= -17.03142032 3.043421664 after 2 steps, step: 0.20000 mylbfgs> Energy and RMS force= -19.28189385 2.378917303 after 3 steps, step: 0.20000 mylbfgs> Energy and RMS force= -21.20250543 2.412864034 after 4 steps, step: 0.20000 Search direction has positive projection onto gradient 0.8765339685 reversing step mylbfgs> Energy and RMS force= -23.17613148 2.724531169 after 5 steps, step: 0.20000 Search direction has positive projection onto gradient 0.7373834338 reversing step mylbfgs> Energy and RMS force= -24.92977338 3.054743216 after 6 steps, step: 0.20000 mylbfgs> Energy and RMS force= -25.69850280 3.016277463 after 7 steps, step: 0.20000 mylbfgs> Energy and RMS force= -27.42718751 2.903086170 after 8 steps, step: 0.20000 Search direction has positive projection onto gradient 0.6368037050 reversing step mylbfgs> Energy and RMS force= -29.01453656 2.632968633 after 9 steps, step: 0.20000 mylbfgs> Energy and RMS force= -30.37147143 2.399603353 after 10 steps, step: 0.20000 mylbfgs> Energy and RMS force= -31.43823529 2.416010883 after 11 steps, step: 0.20000 mylbfgs> Energy and RMS force= -32.28479248 2.700517373 after 12 steps, step: 0.20000 mylbfgs> Energy and RMS force= -32.84683437 3.461218961 after 13 steps, step: 0.20000 mylbfgs> Energy and RMS force= -33.13684579 3.735084584 after 14 steps, step: 0.20000 mylbfgs> Energy and RMS force= -33.47989581 3.455987715 after 15 steps, step: 0.74903E-01 mylbfgs> Energy and RMS force= -34.21870956 3.007498550 after 16 steps, step: 0.20000 mylbfgs> Energy and RMS force= -34.85448447 2.091387763 after 17 steps, step: 0.20000 mylbfgs> Energy and RMS force= -35.26425312 1.629261284 after 18 steps, step: 0.20000 mylbfgs> Energy and RMS force= -35.63336821 1.110446938 after 19 steps, step: 0.18322 mylbfgs> Energy and RMS force= -35.93441406 0.7797906812 after 20 steps, step: 0.16288 mylbfgs> Energy and RMS force= -36.15967040 0.6136757079 after 21 steps, step: 0.15855 mylbfgs> Energy and RMS force= -36.35493035 0.7451477533 after 22 steps, step: 0.13602 mylbfgs> Energy and RMS force= -36.62224367 0.8787947852 after 23 steps, step: 0.20000 mylbfgs> Energy and RMS force= -36.86704803 0.8832761369 after 24 steps, step: 0.20000 mylbfgs> Energy and RMS force= -36.88353911 1.002382304 after 25 steps, step: 0.20000 mylbfgs> Energy and RMS force= -37.08224750 0.4398111946 after 26 steps, step: 0.12165 mylbfgs> Energy and RMS force= -37.13178837 0.2724339288 after 27 steps, step: 0.57750E-01 mylbfgs> Energy and RMS force= -37.16126418 0.1514930023 after 28 steps, step: 0.65026E-01 mylbfgs> Energy and RMS force= -37.17024279 0.9611776138E-01 after 29 steps, step: 0.34075E-01 mylbfgs> Energy and RMS force= -37.17443161 0.6016155747E-01 after 30 steps, step: 0.24833E-01 mylbfgs> Energy and RMS force= -37.17564462 0.2958359963E-01 after 31 steps, step: 0.11624E-01 mylbfgs> Energy and RMS force= -37.17600887 0.1769344685E-01 after 32 steps, step: 0.45236E-02 mylbfgs> Energy and RMS force= -37.17622331 0.1048796764E-01 after 33 steps, step: 0.50731E-02 mylbfgs> Energy and RMS force= -37.17628930 0.5309554123E-02 after 34 steps, step: 0.31726E-02 mylbfgs> Energy and RMS force= -37.17630037 0.1697929272E-02 after 35 steps, step: 0.12706E-02 mylbfgs> Energy and RMS force= -37.17630158 0.1541245019E-02 after 36 steps, step: 0.31103E-03 mylbfgs> Energy and RMS force= -37.17630305 0.1803399372E-02 after 37 steps, step: 0.52704E-03 mylbfgs> Energy and RMS force= -37.17630490 0.2324845824E-02 after 38 steps, step: 0.78402E-03 mylbfgs> Energy and RMS force= -37.17630892 0.3175405532E-02 after 39 steps, step: 0.18544E-02 mylbfgs> Energy and RMS force= -37.17631788 0.4435812207E-02 after 40 steps, step: 0.42579E-02 mylbfgs> Energy and RMS force= -37.17634222 0.6611232112E-02 after 41 steps, step: 0.12001E-01 mylbfgs> Energy and RMS force= -37.17640513 0.1019458444E-01 after 42 steps, step: 0.31944E-01 energy increase: -37.1764051278451 to -37.1757239919332 decreasing step to 0.84657599E-02 mylbfgs> Energy and RMS force= -37.17642503 0.1080205539E-01 after 43 steps, step: 0.84658E-02 energy increase: -37.1764250311935 to -37.1643760095518 decreasing step to 0.20000000E-01 mylbfgs> Energy and RMS force= -37.17647884 0.1189381846E-01 after 44 steps, step: 0.20000E-01 energy increase: -37.1764788400088 to -37.1618116724784 decreasing step to 0.20000000E-01 mylbfgs> Energy and RMS force= -37.17651332 0.1492750075E-01 after 45 steps, step: 0.20000E-01 mylbfgs> Energy and RMS force= -37.17656895 0.9969137768E-02 after 46 steps, step: 0.61646E-02 mylbfgs> Energy and RMS force= -37.17666346 0.6308730626E-02 after 47 steps, step: 0.96273E-02 mylbfgs> Energy and RMS force= -37.17671115 0.2189911183E-02 after 48 steps, step: 0.10457E-01 mylbfgs> Energy and RMS force= -37.17671358 0.8987187196E-03 after 49 steps, step: 0.70216E-03 mylbfgs> Energy and RMS force= -37.17671380 0.1866004660E-03 after 50 steps, step: 0.23275E-03 mylbfgs> Energy and RMS force= -37.17671382 0.6959174883E-04 after 51 steps, step: 0.72068E-04 mylbfgs> Energy and RMS force= -37.17671382 0.6986281767E-04 after 52 steps, step: 0.19142E-04 mylbfgs> Energy and RMS force= -37.17671383 0.8232954801E-04 after 53 steps, step: 0.48198E-04 mylbfgs> Energy and RMS force= -37.17671384 0.1010379081E-03 after 54 steps, step: 0.80151E-04 mylbfgs> Energy and RMS force= -37.17671389 0.1795347296E-03 after 55 steps, step: 0.33776E-03 mylbfgs> Energy and RMS force= -37.17671400 0.3198920716E-03 after 56 steps, step: 0.88637E-03 mylbfgs> Energy and RMS force= -37.17671432 0.5796949162E-03 after 57 steps, step: 0.25906E-02 mylbfgs> Energy and RMS force= -37.17671522 0.1060533673E-02 after 58 steps, step: 0.75057E-02 mylbfgs> Energy and RMS force= -37.17671816 0.2513366863E-02 after 59 steps, step: 0.25672E-01 mylbfgs> Energy and RMS force= -37.17671044 0.1123418725E-01 after 60 steps, step: 0.62540E-01 mylbfgs> Energy and RMS force= -37.17672392 0.2766790588E-02 after 61 steps, step: 0.44262E-01 mylbfgs> Energy and RMS force= -37.17672943 0.2852695160E-02 after 62 steps, step: 0.12632E-01 Search direction has positive projection onto gradient 0.3183444696E-01 reversing step energy increase: -37.1767294263784 to -37.1759463926658 decreasing step to 0.20000000E-01 mylbfgs> Energy and RMS force= -37.17673751 0.3899946339E-02 after 63 steps, step: 0.20000E-01 energy increase: -37.1767375148205 to -37.1757235379975 decreasing step to 0.20000000E-01 mylbfgs> Energy and RMS force= -37.17674495 0.5753273731E-02 after 64 steps, step: 0.20000E-01 mylbfgs> Energy and RMS force= -37.17674598 0.1469218117E-01 after 65 steps, step: 0.57260E-01 mylbfgs> Energy and RMS force= -37.17676249 0.5130239028E-02 after 66 steps, step: 0.31443E-01 mylbfgs> Energy and RMS force= -37.17676689 0.5485618772E-02 after 67 steps, step: 0.92879E-02 mylbfgs> Energy and RMS force= -37.17668282 0.3102776892E-01 after 68 steps, step: 0.11943 mylbfgs> Energy and RMS force= -37.17678900 0.3441137504E-02 after 69 steps, step: 0.94973E-01 mylbfgs> Energy and RMS force= -37.17680300 0.3311153048E-02 after 70 steps, step: 0.17401E-01 energy increase: -37.1768030019736 to -37.1761550974687 decreasing step to 0.20000000E-01 mylbfgs> Energy and RMS force= -37.17681806 0.4231955089E-02 after 71 steps, step: 0.20000E-01 energy increase: -37.1768180649721 to -37.1759707336179 decreasing step to 0.20000000E-01 mylbfgs> Energy and RMS force= -37.17683210 0.5900482800E-02 after 72 steps, step: 0.20000E-01 energy increase: -37.1768321009993 to -37.1765872350895 decreasing step to 0.14098999E-01 mylbfgs> Energy and RMS force= -37.17684162 0.7225204322E-02 after 73 steps, step: 0.14099E-01 mylbfgs> Energy and RMS force= -37.17681518 0.2660079099E-01 after 74 steps, step: 0.94442E-01 mylbfgs> Energy and RMS force= -37.17687415 0.6998445310E-02 after 75 steps, step: 0.62645E-01 mylbfgs> Energy and RMS force= -37.17689219 0.6980193511E-02 after 76 steps, step: 0.17221E-01 energy increase: -37.1768921927447 to -37.1762924544968 decreasing step to 0.19979551E-01 mylbfgs> Energy and RMS force= -37.17691214 0.7692405459E-02 after 77 steps, step: 0.19980E-01 energy increase: -37.1769121406822 to -37.1765002952105 decreasing step to 0.17790157E-01 mylbfgs> Energy and RMS force= -37.17692980 0.8662385577E-02 after 78 steps, step: 0.17790E-01 energy increase: -37.1769297994923 to -37.1767946726005 decreasing step to 0.14597530E-01 mylbfgs> Energy and RMS force= -37.17694532 0.9267339793E-02 after 79 steps, step: 0.14598E-01 energy increase: -37.1769453217624 to -37.1768331625625 decreasing step to 0.14783110E-01 mylbfgs> Energy and RMS force= -37.17696238 0.9684173261E-02 after 80 steps, step: 0.14783E-01 mylbfgs> Energy and RMS force= -37.17686938 0.4177874558E-01 after 81 steps, step: 0.14960 mylbfgs> Energy and RMS force= -37.17704667 0.2428035426E-02 after 82 steps, step: 0.99789E-01 mylbfgs> Energy and RMS force= -37.17709140 0.2919052372E-02 after 83 steps, step: 0.30385E-01 energy increase: -37.1770913993324 to -37.1764236945612 decreasing step to 0.20000000E-01 mylbfgs> Energy and RMS force= -37.17712010 0.4668347105E-02 after 84 steps, step: 0.20000E-01 energy increase: -37.1771201027561 to -37.1762103909365 decreasing step to 0.20000000E-01 mylbfgs> Energy and RMS force= -37.17714702 0.7190189315E-02 after 85 steps, step: 0.20000E-01 energy increase: -37.1771470166326 to -37.1768243045148 decreasing step to 0.14641191E-01 mylbfgs> Energy and RMS force= -37.17716501 0.9358035174E-02 after 86 steps, step: 0.14641E-01 mylbfgs> Energy and RMS force= -37.17715589 0.3117071873E-01 after 87 steps, step: 0.84489E-01 mylbfgs> Energy and RMS force= -37.17720651 0.1298882613E-01 after 88 steps, step: 0.50878E-01 mylbfgs> Energy and RMS force= -37.17721834 0.1443076654E-01 after 89 steps, step: 0.11898E-01 mylbfgs> Energy and RMS force= -37.17724083 0.2011748606E-01 after 90 steps, step: 0.38059E-01 mylbfgs> Energy and RMS force= -37.17725526 0.1825258000E-01 after 91 steps, step: 0.36358E-02 mylbfgs> Energy and RMS force= -37.17732705 0.1361205627E-01 after 92 steps, step: 0.36020E-01 mylbfgs> Energy and RMS force= -37.17743424 0.1955574845E-01 after 93 steps, step: 0.76782E-01 energy increase: -37.1774342441659 to -37.1586702699736 decreasing step to 0.19183364E-01 mylbfgs> Energy and RMS force= -37.17747742 0.1991192280E-01 after 94 steps, step: 0.19183E-01 energy increase: -37.1774774245060 to -37.1520974532116 decreasing step to 0.20000000E-01 mylbfgs> Energy and RMS force= -37.17749588 0.2094386547E-01 after 95 steps, step: 0.20000E-01 mylbfgs> Energy and RMS force= -37.17745173 0.3081549690E-01 after 96 steps, step: 0.13897E-01 mylbfgs> Energy and RMS force= -37.17761195 0.6052065805E-02 after 97 steps, step: 0.38041E-02 mylbfgs> Energy and RMS force= -37.17763395 0.3710196314E-02 after 98 steps, step: 0.44703E-02 energy increase: -37.1776339472770 to -37.1773979374026 decreasing step to 0.23658023E-02 mylbfgs> Energy and RMS force= -37.17764223 0.2858519132E-02 after 99 steps, step: 0.23658E-02 mylbfgs> Energy and RMS force= -37.17764052 0.2536287021E-02 after 100 steps, step: 0.54312E-02 mylbfgs> Energy and RMS force= -37.17764862 0.1016838302E-02 after 101 steps, step: 0.33581E-02 mylbfgs> Energy and RMS force= -37.17764910 0.5021279326E-03 after 102 steps, step: 0.59315E-03 mylbfgs> Energy and RMS force= -37.17764921 0.1326909992E-03 after 103 steps, step: 0.21712E-03 mylbfgs> Energy and RMS force= -37.17764922 0.1310316162E-03 after 104 steps, step: 0.70357E-04 mylbfgs> Energy and RMS force= -37.17764923 0.1857564613E-03 after 105 steps, step: 0.84892E-04 mylbfgs> Energy and RMS force= -37.17764928 0.3322970875E-03 after 106 steps, step: 0.24258E-03 mylbfgs> Energy and RMS force= -37.17764940 0.5561210822E-03 after 107 steps, step: 0.56740E-03 mylbfgs> Energy and RMS force= -37.17764967 0.9315794414E-03 after 108 steps, step: 0.15576E-02 mylbfgs> Energy and RMS force= -37.17765038 0.1534934713E-02 after 109 steps, step: 0.41481E-02 mylbfgs> Energy and RMS force= -37.17765237 0.2550195923E-02 after 110 steps, step: 0.11537E-01 mylbfgs> Energy and RMS force= -37.17765742 0.4932419859E-02 after 111 steps, step: 0.34051E-01 mylbfgs> Energy and RMS force= -37.17766202 0.8312848998E-02 after 112 steps, step: 0.39866E-01 mylbfgs> Energy and RMS force= -37.17767801 0.5569777250E-02 after 113 steps, step: 0.14997E-01 mylbfgs> Energy and RMS force= -37.17768461 0.1327604187E-01 after 114 steps, step: 0.71197E-01 mylbfgs> Energy and RMS force= -37.17767530 0.1089912976E-01 after 115 steps, step: 0.24319E-01 mylbfgs> Energy and RMS force= -37.17770669 0.2345760661E-02 after 116 steps, step: 0.60104E-02 mylbfgs> Energy and RMS force= -37.17771137 0.4342600058E-02 after 117 steps, step: 0.18104E-01 mylbfgs> Energy and RMS force= -37.17771662 0.8876145876E-02 after 118 steps, step: 0.38124E-01 mylbfgs> Energy and RMS force= -37.17772633 0.5464185047E-02 after 119 steps, step: 0.10066E-02 mylbfgs> Energy and RMS force= -37.17774888 0.4014854476E-02 after 120 steps, step: 0.45825E-01 mylbfgs> Energy and RMS force= -37.17775945 0.1109055153E-01 after 121 steps, step: 0.64100E-01 mylbfgs> Energy and RMS force= -37.17778566 0.1086644694E-02 after 122 steps, step: 0.13391E-01 mylbfgs> Energy and RMS force= -37.17779823 0.1122783183E-01 after 123 steps, step: 0.74895E-01 mylbfgs> Energy and RMS force= -37.17781097 0.1235230478E-02 after 124 steps, step: 0.21173E-01 mylbfgs> Energy and RMS force= -37.17782599 0.2247037378E-02 after 125 steps, step: 0.32627E-01 energy increase: -37.1778259948536 to -37.1768973012330 decreasing step to 0.20000000E-01 mylbfgs> Energy and RMS force= -37.17783375 0.4002694574E-02 after 126 steps, step: 0.20000E-01 mylbfgs> Energy and RMS force= -37.17781345 0.1951826294E-01 after 127 steps, step: 0.86040E-01 mylbfgs> Energy and RMS force= -37.17785004 0.2144911437E-02 after 128 steps, step: 0.56361E-01 mylbfgs> Energy and RMS force= -37.17785853 0.2260835793E-02 after 129 steps, step: 0.17698E-01 energy increase: -37.1778585313491 to -37.1770393071955 decreasing step to 0.20000000E-01 mylbfgs> Energy and RMS force= -37.17786743 0.3429597648E-02 after 130 steps, step: 0.20000E-01 energy increase: -37.1778674275770 to -37.1777399785946 decreasing step to 0.12115448E-01 mylbfgs> Energy and RMS force= -37.17787230 0.4285052216E-02 after 131 steps, step: 0.12115E-01 mylbfgs> Energy and RMS force= -37.17785910 0.1852407986E-01 after 132 steps, step: 0.85258E-01 mylbfgs> Energy and RMS force= -37.17788947 0.2667096459E-02 after 133 steps, step: 0.54299E-01 mylbfgs> Energy and RMS force= -37.17789822 0.2697053653E-02 after 134 steps, step: 0.17620E-01 energy increase: -37.1778982218937 to -37.1774929313625 decreasing step to 0.17232296E-01 mylbfgs> Energy and RMS force= -37.17790584 0.3476154218E-02 after 135 steps, step: 0.17232E-01 energy increase: -37.1779058449008 to -37.1778053892621 decreasing step to 0.11978951E-01 mylbfgs> Energy and RMS force= -37.17791099 0.4110282584E-02 after 136 steps, step: 0.11979E-01 mylbfgs> Energy and RMS force= -37.17788899 0.2039045268E-01 after 137 steps, step: 0.94424E-01 mylbfgs> Energy and RMS force= -37.17792822 0.1983803087E-02 after 138 steps, step: 0.64359E-01 mylbfgs> Energy and RMS force= -37.17793723 0.2080980436E-02 after 139 steps, step: 0.18310E-01 energy increase: -37.1779372333010 to -37.1771687940431 decreasing step to 0.20000000E-01 mylbfgs> Energy and RMS force= -37.17794600 0.3231630031E-02 after 140 steps, step: 0.20000E-01 energy increase: -37.1779460048079 to -37.1778335149248 decreasing step to 0.11886511E-01 mylbfgs> Energy and RMS force= -37.17795087 0.4039570368E-02 after 141 steps, step: 0.11887E-01 mylbfgs> Energy and RMS force= -37.17793704 0.1836094538E-01 after 142 steps, step: 0.84405E-01 mylbfgs> Energy and RMS force= -37.17796675 0.2867825111E-02 after 143 steps, step: 0.55130E-01 mylbfgs> Energy and RMS force= -37.17797493 0.2910321396E-02 after 144 steps, step: 0.16741E-01 energy increase: -37.1779749322054 to -37.1777492557488 decreasing step to 0.14737410E-01 mylbfgs> Energy and RMS force= -37.17798110 0.3437086989E-02 after 145 steps, step: 0.14737E-01 mylbfgs> Energy and RMS force= -37.17788977 0.2945981807E-01 after 146 steps, step: 0.11463 mylbfgs> Energy and RMS force= -37.17799295 0.1356280793E-02 after 147 steps, step: 0.94442E-01 mylbfgs> Energy and RMS force= -37.17800033 0.1073355531E-02 after 148 steps, step: 0.14968E-01 energy increase: -37.1780003278097 to -37.1773107838190 decreasing step to 0.20000000E-01 mylbfgs> Energy and RMS force= -37.17800942 0.1914024809E-02 after 149 steps, step: 0.20000E-01 energy increase: -37.1780094194892 to -37.1773012344913 decreasing step to 0.18763180E-01 mylbfgs> Energy and RMS force= -37.17801679 0.3436825972E-02 after 150 steps, step: 0.18763E-01 mylbfgs> Energy and RMS force= -37.17799756 0.1807159156E-01 after 151 steps, step: 0.77463E-01 mylbfgs> Energy and RMS force= -37.17802751 0.3209346769E-02 after 152 steps, step: 0.54922E-01 mylbfgs> Energy and RMS force= -37.17803351 0.3291142778E-02 after 153 steps, step: 0.13432E-01 mylbfgs> Energy and RMS force= -37.17798376 0.2399740045E-01 after 154 steps, step: 0.10947 mylbfgs> Energy and RMS force= -37.17804567 0.1236258440E-02 after 155 steps, step: 0.85764E-01 mylbfgs> Energy and RMS force= -37.17805273 0.1216961663E-02 after 156 steps, step: 0.16137E-01 energy increase: -37.1780527339302 to -37.1772584238651 decreasing step to 0.20000000E-01 mylbfgs> Energy and RMS force= -37.17806028 0.2441186928E-02 after 157 steps, step: 0.20000E-01 energy increase: -37.1780602781843 to -37.1777981978936 decreasing step to 0.13876257E-01 mylbfgs> Energy and RMS force= -37.17806500 0.3573242961E-02 after 158 steps, step: 0.13876E-01 mylbfgs> Energy and RMS force= -37.17806317 0.1291554631E-01 after 159 steps, step: 0.60260E-01 mylbfgs> Energy and RMS force= -37.17807633 0.3761650345E-02 after 160 steps, step: 0.32810E-01 mylbfgs> Energy and RMS force= -37.17808181 0.3323349787E-02 after 161 steps, step: 0.12220E-01 mylbfgs> Energy and RMS force= -37.17808327 0.1412590949E-01 after 162 steps, step: 0.87642E-01 mylbfgs> Energy and RMS force= -37.17810058 0.2941135365E-03 after 163 steps, step: 0.44611E-01 mylbfgs> Energy and RMS force= -37.17810873 0.1089729650E-02 after 164 steps, step: 0.22170E-01 energy increase: -37.1781087300043 to -37.1771798790778 decreasing step to 0.20000000E-01 mylbfgs> Energy and RMS force= -37.17811488 0.2849511341E-02 after 165 steps, step: 0.20000E-01 mylbfgs> Energy and RMS force= -37.17810162 0.1496056195E-01 after 166 steps, step: 0.70263E-01 mylbfgs> Energy and RMS force= -37.17812308 0.2374513012E-02 after 167 steps, step: 0.48247E-01 mylbfgs> Energy and RMS force= -37.17812760 0.2411376406E-02 after 168 steps, step: 0.13026E-01 mylbfgs> Energy and RMS force= -37.17807636 0.2229174377E-01 after 169 steps, step: 0.10928 mylbfgs> Energy and RMS force= -37.17813533 0.4182435532E-03 after 170 steps, step: 0.89317E-01 mylbfgs> Energy and RMS force= -37.17814001 0.3418786713E-03 after 171 steps, step: 0.14104E-01 energy increase: -37.1781400132424 to -37.1774050298275 decreasing step to 0.20000000E-01 mylbfgs> Energy and RMS force= -37.17814618 0.1321491089E-02 after 172 steps, step: 0.20000E-01 energy increase: -37.1781461776044 to -37.1778093649928 decreasing step to 0.15179152E-01 mylbfgs> Energy and RMS force= -37.17815011 0.2576768858E-02 after 173 steps, step: 0.15179E-01 mylbfgs> Energy and RMS force= -37.17814588 0.1134492296E-01 after 174 steps, step: 0.57049E-01 mylbfgs> Energy and RMS force= -37.17815639 0.2833072072E-02 after 175 steps, step: 0.35590E-01 mylbfgs> Energy and RMS force= -37.17815952 0.2813214853E-02 after 176 steps, step: 0.10513E-01 mylbfgs> Energy and RMS force= -37.17815704 0.1189102460E-01 after 177 steps, step: 0.77656E-01 mylbfgs> Energy and RMS force= -37.17817001 0.8829109965E-03 after 178 steps, step: 0.45220E-01 mylbfgs> Energy and RMS force= -37.17817454 0.1237300183E-02 after 179 steps, step: 0.17054E-01 energy increase: -37.1781745421410 to -37.1778821001036 decreasing step to 0.15370741E-01 mylbfgs> Energy and RMS force= -37.17817814 0.2073786359E-02 after 180 steps, step: 0.15371E-01 mylbfgs> Energy and RMS force= -37.17816097 0.1460114846E-01 after 181 steps, step: 0.77300E-01 mylbfgs> Energy and RMS force= -37.17818352 0.1188488252E-02 after 182 steps, step: 0.58194E-01 mylbfgs> Energy and RMS force= -37.17818664 0.1244684254E-02 after 183 steps, step: 0.12717E-01 energy increase: -37.1781866356332 to -37.1780593793789 decreasing step to 0.12873929E-01 mylbfgs> Energy and RMS force= -37.17818947 0.1743524700E-02 after 184 steps, step: 0.12874E-01 mylbfgs> Energy and RMS force= -37.17815828 0.1729620675E-01 after 185 steps, step: 0.88620E-01 mylbfgs> Energy and RMS force= -37.17819335 0.9110257152E-03 after 186 steps, step: 0.73635E-01 mylbfgs> Energy and RMS force= -37.17819590 0.8814341391E-03 after 187 steps, step: 0.11182E-01 energy increase: -37.1781959047221 to -37.1779297612214 decreasing step to 0.15499859E-01 mylbfgs> Energy and RMS force= -37.17819908 0.1484381794E-02 after 188 steps, step: 0.15500E-01 mylbfgs> Energy and RMS force= -37.17814616 0.2055199984E-01 after 189 steps, step: 0.96396E-01 mylbfgs> Energy and RMS force= -37.17820164 0.9432575078E-03 after 190 steps, step: 0.85658E-01 mylbfgs> Energy and RMS force= -37.17820351 0.8672857363E-03 after 191 steps, step: 0.88004E-02 energy increase: -37.1782035132488 to -37.1780004155985 decreasing step to 0.14801334E-01 mylbfgs> Energy and RMS force= -37.17820643 0.1303109492E-02 after 192 steps, step: 0.14801E-01 mylbfgs> Energy and RMS force= -37.17813597 0.2312560703E-01 after 193 steps, step: 0.10514 mylbfgs> Energy and RMS force= -37.17820840 0.8582819024E-03 after 194 steps, step: 0.96200E-01 mylbfgs> Energy and RMS force= -37.17820999 0.7581772196E-03 after 195 steps, step: 0.76736E-02 energy increase: -37.1782099883239 to -37.1775237455980 decreasing step to 0.20000000E-01 mylbfgs> Energy and RMS force= -37.17821376 0.1445463122E-02 after 196 steps, step: 0.20000E-01 mylbfgs> Energy and RMS force= -37.17811458 0.2657859020E-01 after 197 steps, step: 0.10995 mylbfgs> Energy and RMS force= -37.17821531 0.1125771661E-02 after 198 steps, step: 0.10290 mylbfgs> Energy and RMS force= -37.17821660 0.1021477934E-02 after 199 steps, step: 0.62611E-02 energy increase: -37.1782165977816 to -37.1779917924689 decreasing step to 0.15459729E-01 mylbfgs> Energy and RMS force= -37.17821955 0.1334282757E-02 after 200 steps, step: 0.15460E-01 energy increase: -37.1782195459292 to -37.1780882359393 decreasing step to 0.12306017E-01 mylbfgs> Energy and RMS force= -37.17822157 0.2035161092E-02 after 201 steps, step: 0.12306E-01 mylbfgs> Energy and RMS force= -37.17821601 0.1000205275E-01 after 202 steps, step: 0.55795E-01 mylbfgs> Energy and RMS force= -37.17822437 0.2257712754E-02 after 203 steps, step: 0.40691E-01 mylbfgs> Energy and RMS force= -37.17822591 0.2435609644E-02 after 204 steps, step: 0.86265E-02 mylbfgs> Energy and RMS force= -37.17822334 0.9624791464E-02 after 205 steps, step: 0.62964E-01 mylbfgs> Energy and RMS force= -37.17823070 0.1895519141E-02 after 206 steps, step: 0.40417E-01 mylbfgs> Energy and RMS force= -37.17823295 0.1943871863E-02 after 207 steps, step: 0.11793E-01 mylbfgs> Energy and RMS force= -37.17821570 0.1410711539E-01 after 208 steps, step: 0.84730E-01 mylbfgs> Energy and RMS force= -37.17823697 0.6773204977E-03 after 209 steps, step: 0.67009E-01 mylbfgs> Energy and RMS force= -37.17823946 0.6510817920E-03 after 210 steps, step: 0.12500E-01 energy increase: -37.1782394574320 to -37.1774829420746 decreasing step to 0.20000000E-01 mylbfgs> Energy and RMS force= -37.17824307 0.1640765027E-02 after 211 steps, step: 0.20000E-01 mylbfgs> Energy and RMS force= -37.17816468 0.2417526466E-01 after 212 steps, step: 0.10214 mylbfgs> Energy and RMS force= -37.17824504 0.1091373160E-02 after 213 steps, step: 0.93781E-01 mylbfgs> Energy and RMS force= -37.17824658 0.8972637751E-03 after 214 steps, step: 0.72372E-02 energy increase: -37.1782465849076 to -37.1776518428193 decreasing step to 0.19640710E-01 mylbfgs> Energy and RMS force= -37.17825047 0.1351793043E-02 after 215 steps, step: 0.19641E-01 energy increase: -37.1782504670317 to -37.1779197060089 decreasing step to 0.15369491E-01 mylbfgs> Energy and RMS force= -37.17825299 0.2410656876E-02 after 216 steps, step: 0.15369E-01 mylbfgs> Energy and RMS force= -37.17824985 0.9250716277E-02 after 217 steps, step: 0.49510E-01 mylbfgs> Energy and RMS force= -37.17825649 0.2619266316E-02 after 218 steps, step: 0.32256E-01 mylbfgs> Energy and RMS force= -37.17825843 0.2569244678E-02 after 219 steps, step: 0.87069E-02 mylbfgs> Energy and RMS force= -37.17825488 0.1085755055E-01 after 220 steps, step: 0.75075E-01 mylbfgs> Energy and RMS force= -37.17826565 0.7384438128E-03 after 221 steps, step: 0.46564E-01 mylbfgs> Energy and RMS force= -37.17826900 0.1003359498E-02 after 222 steps, step: 0.15755E-01 energy increase: -37.1782690037862 to -37.1774470758607 decreasing step to 0.20000000E-01 mylbfgs> Energy and RMS force= -37.17827266 0.2224594320E-02 after 223 steps, step: 0.20000E-01 mylbfgs> Energy and RMS force= -37.17825998 0.1273980934E-01 after 224 steps, step: 0.66746E-01 mylbfgs> Energy and RMS force= -37.17827674 0.1595117903E-02 after 225 steps, step: 0.49959E-01 mylbfgs> Energy and RMS force= -37.17827917 0.1535548771E-02 after 226 steps, step: 0.11152E-01 energy increase: -37.1782791705656 to -37.1781434547709 decreasing step to 0.13160131E-01 mylbfgs> Energy and RMS force= -37.17828172 0.1921329086E-02 after 227 steps, step: 0.13160E-01 mylbfgs> Energy and RMS force= -37.17825163 0.1675602061E-01 after 228 steps, step: 0.87338E-01 mylbfgs> Energy and RMS force= -37.17828536 0.8583541262E-03 after 229 steps, step: 0.72427E-01 mylbfgs> Energy and RMS force= -37.17828762 0.7147891591E-03 after 230 steps, step: 0.10881E-01 energy increase: -37.1782876213800 to -37.1779104363631 decreasing step to 0.17002410E-01 mylbfgs> Energy and RMS force= -37.17829079 0.1313930915E-02 after 231 steps, step: 0.17002E-01 mylbfgs> Energy and RMS force= -37.17821340 0.2361346359E-01 after 232 steps, step: 0.10484 mylbfgs> Energy and RMS force= -37.17829269 0.7664943502E-03 after 233 steps, step: 0.96233E-01 mylbfgs> Energy and RMS force= -37.17829414 0.6091548435E-03 after 234 steps, step: 0.73434E-02 energy increase: -37.1782941422274 to -37.1780213356043 decreasing step to 0.16157957E-01 mylbfgs> Energy and RMS force= -37.17829709 0.9115500796E-03 after 235 steps, step: 0.16158E-01 energy increase: -37.1782970916836 to -37.1780489657611 decreasing step to 0.14346230E-01 mylbfgs> Energy and RMS force= -37.17829928 0.1788797586E-02 after 236 steps, step: 0.14346E-01 mylbfgs> Energy and RMS force= -37.17829595 0.8272400720E-02 after 237 steps, step: 0.48644E-01 mylbfgs> Energy and RMS force= -37.17830187 0.1969433580E-02 after 238 steps, step: 0.32985E-01 mylbfgs> Energy and RMS force= -37.17830318 0.2029859611E-02 after 239 steps, step: 0.80882E-02 mylbfgs> Energy and RMS force= -37.17829535 0.8974317384E-02 after 240 steps, step: 0.61301E-01 mylbfgs> Energy and RMS force= -37.17830714 0.1474804195E-02 after 241 steps, step: 0.37883E-01 mylbfgs> Energy and RMS force= -37.17830880 0.1492981939E-02 after 242 steps, step: 0.11414E-01 mylbfgs> Energy and RMS force= -37.17830398 0.8508035444E-02 after 243 steps, step: 0.62311E-01 mylbfgs> Energy and RMS force= -37.17831163 0.1395135184E-02 after 244 steps, step: 0.40825E-01 mylbfgs> Energy and RMS force= -37.17831309 0.7304003412E-03 after 245 steps, step: 0.87307E-02 mylbfgs> Energy and RMS force= -37.17831477 0.3018156415E-02 after 246 steps, step: 0.29343E-01 mylbfgs> Energy and RMS force= -37.17831591 0.1686275947E-02 after 247 steps, step: 0.89444E-03 mylbfgs> Energy and RMS force= -37.17831784 0.1446940096E-02 after 248 steps, step: 0.22657E-01 mylbfgs> Energy and RMS force= -37.17831921 0.8786427001E-03 after 249 steps, step: 0.17997E-01 mylbfgs> Energy and RMS force= -37.17831991 0.1454578501E-02 after 250 steps, step: 0.22825E-01 mylbfgs> Energy and RMS force= -37.17832016 0.1626448082E-02 after 251 steps, step: 0.92150E-02 mylbfgs> Energy and RMS force= -37.17832044 0.1530901500E-02 after 252 steps, step: 0.21305E-01 mylbfgs> Energy and RMS force= -37.17832083 0.2724777844E-03 after 253 steps, step: 0.12524E-01 mylbfgs> Energy and RMS force= -37.17832091 0.1656218049E-03 after 254 steps, step: 0.55518E-02 mylbfgs> Energy and RMS force= -37.17832095 0.3846045659E-03 after 255 steps, step: 0.84880E-02 mylbfgs> Energy and RMS force= -37.17832099 0.1079213209E-03 after 256 steps, step: 0.69053E-03 mylbfgs> Energy and RMS force= -37.17832100 0.7984241805E-04 after 257 steps, step: 0.12998E-02 mylbfgs> Energy and RMS force= -37.17832100 0.6065955078E-04 after 258 steps, step: 0.10914E-02 mylbfgs> Energy and RMS force= -37.17832101 0.5592393729E-04 after 259 steps, step: 0.21252E-03 mylbfgs> Energy and RMS force= -37.17832100 0.2556777185E-04 after 260 steps, step: 0.40251E-03 mylbfgs> Energy and RMS force= -37.17832101 0.9230088387E-05 after 261 steps, step: 0.74372E-03 mylbfgs> Energy and RMS force= -37.17832100 0.2827418212E-05 after 262 steps, step: 0.29551E-03 mylbfgs> Energy and RMS force= -37.17832100 0.1294928437E-05 after 263 steps, step: 0.44494E-05 mylbfgs> Energy and RMS force= -37.17832101 0.3128724687E-06 after 264 steps, step: 0.17710E-05 mylbfgs> Diagonal inverse Hessian elements are now 0.0611528104 mylbfgs> Final energy is -37.178321006828590 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 3.61398 3.98817 5.48051 10.98434 15.09458 16.65748 symmetry> The full molecular point group is C1 . symmetry> The largest Abelian subgroup of the full molecular point group is C1 . symmetry> Distance tolerance= 0.00010 Inertia tolerance= 0.00010 symmetry> Order of full point group= 1 geopt> **** CONVERGED **** Elapsed time= 230.32 OPTIM> # of energy calls= 0 time= 0.00 %= 0.0 OPTIM> # of energy+gradient calls= 313 time= 230.31 %=100.0 OPTIM> # of energy+gradient+Hessian calls= 0 time= 0.00 %= 0.0