running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on 1 cores, 32 groups vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. POSCAR found : 6 types and 130 ions scaLAPACK is switched off ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... GRIDC FFT: planning ... GRID_SOFT FFT: planning ... GRID WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.426079936242E+04 0.42608E+04 -0.29411E+05 4288 0.153E+03 DAV: 2 -0.378214893656E+03 -0.46390E+04 -0.45366E+04 5184 0.362E+02 DAV: 3 -0.743549781913E+03 -0.36533E+03 -0.36386E+03 5568 0.109E+02 DAV: 4 -0.751052893392E+03 -0.75031E+01 -0.74836E+01 5824 0.155E+01 DAV: 5 -0.751513235514E+03 -0.46034E+00 -0.46020E+00 6784 0.241E+00 0.133E+02 DAV: 6 -0.673560515485E+03 0.77953E+02 -0.32605E+02 5088 0.293E+01 0.768E+01 DAV: 7 -0.673693958524E+03 -0.13344E+00 -0.21674E+01 5344 0.766E+00 0.125E+01 DAV: 8 -0.673531188490E+03 0.16277E+00 -0.12650E+00 5664 0.221E+00 0.402E+00 DAV: 9 -0.673529925716E+03 0.12628E-02 -0.24059E-01 5216 0.110E+00 0.106E+00 DAV: 10 -0.673537732748E+03 -0.78070E-02 -0.58813E-02 5856 0.573E-01 0.539E-01 DAV: 11 -0.673540338873E+03 -0.26061E-02 -0.11913E-02 5024 0.250E-01 0.257E-01 DAV: 12 -0.673540612474E+03 -0.27360E-03 -0.42258E-03 4992 0.156E-01 0.834E-02 DAV: 13 -0.673540639050E+03 -0.26576E-04 -0.15028E-03 5312 0.964E-02 0.572E-02 DAV: 14 -0.673540654760E+03 -0.15709E-04 -0.54378E-04 5120 0.546E-02 0.329E-02 DAV: 15 -0.673540649927E+03 0.48327E-05 -0.86357E-05 5728 0.223E-02 1 F= -.68568417E+03 E0= -.68568417E+03 d E =-.685684E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.338E+01 g(S)= 0.167E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.354E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.671852658331E+03 0.16880E+01 -0.48195E+02 4704 0.418E+01 0.156E+01 DAV: 2 -0.672416736775E+03 -0.56408E+00 -0.15239E+01 5312 0.719E+00 0.102E+01 DAV: 3 -0.672132042356E+03 0.28469E+00 -0.12984E+00 5248 0.225E+00 0.579E+00 DAV: 4 -0.672071911826E+03 0.60131E-01 -0.24831E-01 5280 0.108E+00 0.178E+00 DAV: 5 -0.672067891000E+03 0.40208E-02 -0.52570E-02 5568 0.532E-01 0.424E-01 DAV: 6 -0.672067032605E+03 0.85840E-03 -0.15273E-02 5120 0.233E-01 0.246E-01 DAV: 7 -0.672066425799E+03 0.60681E-03 -0.20527E-03 5248 0.921E-02 0.123E-01 DAV: 8 -0.672066286006E+03 0.13979E-03 -0.54471E-04 5152 0.557E-02 0.451E-02 DAV: 9 -0.672066235065E+03 0.50941E-04 -0.14916E-04 5504 0.326E-02 0.241E-02 DAV: 10 -0.672066231916E+03 0.31492E-05 -0.60682E-05 5536 0.174E-02 2 F= -.68409957E+03 E0= -.68409957E+03 d E =0.158460E+01 trial-energy change: 1.584596 1 .order 1.758283 -3.541991 7.058557 step: 0.3567(harm= 0.3341) dis= 0.02289 next Energy= -686.323747 (dE=-0.640E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.674219583944E+03 -0.21533E+01 -0.20003E+02 4224 0.271E+01 0.128E+01 DAV: 2 -0.674337534719E+03 -0.11795E+00 -0.64417E+00 5376 0.476E+00 0.525E+00 DAV: 3 -0.674234882220E+03 0.10265E+00 -0.55281E-01 5120 0.155E+00 0.213E+00 DAV: 4 -0.674219817892E+03 0.15064E-01 -0.11244E-01 5344 0.667E-01 0.573E-01 DAV: 5 -0.674218972367E+03 0.84552E-03 -0.10376E-02 5312 0.227E-01 0.258E-01 DAV: 6 -0.674218623355E+03 0.34901E-03 -0.20182E-03 5696 0.912E-02 0.118E-01 DAV: 7 -0.674218493492E+03 0.12986E-03 -0.39615E-04 5408 0.510E-02 0.498E-02 DAV: 8 -0.674218447517E+03 0.45975E-04 -0.17221E-04 5376 0.351E-02 0.231E-02 DAV: 9 -0.674218437644E+03 0.98723E-05 -0.70186E-05 5440 0.228E-02 3 F= -.68632206E+03 E0= -.68632206E+03 d E =-.637898E+00 curvature: -0.17 expect dE=-0.234E+00 dE for cont linesearch -0.249E-04 trial: gam= 0.40225 g(F)= 0.132E+01 g(S)= 0.827E-01 ort =-0.230E-01 (trialstep = 0.871E+00) search vector abs. value= 0.196E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.674877997656E+03 -0.65955E+00 -0.11650E+02 4352 0.205E+01 0.760E+00 DAV: 2 -0.674834389179E+03 0.43608E-01 -0.30996E+00 5280 0.327E+00 0.397E+00 DAV: 3 -0.674760030483E+03 0.74359E-01 -0.26112E-01 5216 0.102E+00 0.227E+00 DAV: 4 -0.674749952084E+03 0.10078E-01 -0.57992E-02 5408 0.507E-01 0.773E-01 DAV: 5 -0.674749733550E+03 0.21853E-03 -0.82632E-03 5344 0.203E-01 0.207E-01 DAV: 6 -0.674749541441E+03 0.19211E-03 -0.20144E-03 5248 0.955E-02 0.104E-01 DAV: 7 -0.674749495394E+03 0.46046E-04 -0.31872E-04 5312 0.387E-02 0.499E-02 DAV: 8 -0.674749474024E+03 0.21371E-04 -0.79818E-05 5888 0.248E-02 0.203E-02 DAV: 9 -0.674749467219E+03 0.68049E-05 -0.21215E-05 4320 0.127E-02 4 F= -.68673371E+03 E0= -.68673371E+03 d E =-.411649E+00 trial-energy change: -0.411649 1 .order -0.416932 -1.213377 0.379514 step: 0.6606(harm= 0.6637) dis= 0.03781 next Energy= -686.779691 (dE=-0.458E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.674775302428E+03 -0.25828E-01 -0.68119E+00 4352 0.497E+00 0.196E+00 DAV: 2 -0.674771350510E+03 0.39519E-02 -0.18175E-01 5216 0.793E-01 0.868E-01 DAV: 3 -0.674767249250E+03 0.41013E-02 -0.15125E-02 5248 0.251E-01 0.417E-01 DAV: 4 -0.674766811791E+03 0.43746E-03 -0.33605E-03 5408 0.119E-01 0.156E-01 DAV: 5 -0.674766842776E+03 -0.30985E-04 -0.41000E-04 5344 0.443E-02 0.470E-02 DAV: 6 -0.674766849717E+03 -0.69414E-05 -0.78224E-05 5376 0.192E-02 5 F= -.68677982E+03 E0= -.68677982E+03 d E =-.457751E+00 curvature: -0.47 expect dE=-0.556E+00 dE for cont linesearch -0.176E-05 trial: gam= 0.86050 g(F)= 0.117E+01 g(S)= 0.216E-01 ort =-0.271E-02 (trialstep = 0.615E+00) search vector abs. value= 0.264E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675144627003E+03 -0.37778E+00 -0.91220E+01 4224 0.183E+01 0.552E+00 DAV: 2 -0.675184346630E+03 -0.39720E-01 -0.23579E+00 5184 0.284E+00 0.313E+00 DAV: 3 -0.675142292028E+03 0.42055E-01 -0.10493E-01 5312 0.700E-01 0.150E+00 DAV: 4 -0.675134739262E+03 0.75528E-02 -0.44267E-02 5408 0.413E-01 0.403E-01 DAV: 5 -0.675134368573E+03 0.37069E-03 -0.66261E-03 5728 0.189E-01 0.231E-01 DAV: 6 -0.675134311966E+03 0.56607E-04 -0.12156E-03 5536 0.687E-02 0.855E-02 DAV: 7 -0.675134226320E+03 0.85646E-04 -0.23720E-04 5248 0.372E-02 0.317E-02 DAV: 8 -0.675134219639E+03 0.66805E-05 -0.55707E-05 5152 0.158E-02 6 F= -.68707504E+03 E0= -.68707504E+03 d E =-.295220E+00 trial-energy change: -0.295220 1 .order -0.292390 -0.732732 0.147952 step: 0.5133(harm= 0.5117) dis= 0.03360 next Energy= -687.087254 (dE=-0.307E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675134908986E+03 -0.68267E-03 -0.24993E+00 4352 0.302E+00 0.864E-01 DAV: 2 -0.675135943495E+03 -0.10345E-02 -0.66838E-02 5184 0.472E-01 0.551E-01 DAV: 3 -0.675134913669E+03 0.10298E-02 -0.22067E-03 5312 0.103E-01 0.326E-01 DAV: 4 -0.675134614578E+03 0.29909E-03 -0.16492E-03 5600 0.808E-02 0.743E-02 DAV: 5 -0.675134620142E+03 -0.55641E-05 -0.27482E-04 5504 0.361E-02 0.502E-02 DAV: 6 -0.675134626442E+03 -0.63004E-05 -0.48819E-05 5184 0.129E-02 7 F= -.68708742E+03 E0= -.68708742E+03 d E =-.307600E+00 curvature: -0.57 expect dE=-0.219E+00 dE for cont linesearch -0.256E-10 trial: gam= 0.30928 g(F)= 0.380E+00 g(S)= 0.623E-02 ort = 0.109E-04 (trialstep = 0.595E+00) search vector abs. value= 0.639E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675245270383E+03 -0.11065E+00 -0.21738E+01 4224 0.888E+00 0.334E+00 DAV: 2 -0.675270118580E+03 -0.24848E-01 -0.67191E-01 5376 0.150E+00 0.187E+00 DAV: 3 -0.675258396437E+03 0.11722E-01 -0.28337E-02 5248 0.369E-01 0.869E-01 DAV: 4 -0.675256684534E+03 0.17119E-02 -0.11541E-02 5280 0.219E-01 0.217E-01 DAV: 5 -0.675256523940E+03 0.16059E-03 -0.20085E-03 5408 0.106E-01 0.937E-02 DAV: 6 -0.675256478318E+03 0.45622E-04 -0.29907E-04 5280 0.342E-02 0.448E-02 DAV: 7 -0.675256443402E+03 0.34916E-04 -0.12206E-04 5184 0.221E-02 0.183E-02 DAV: 8 -0.675256440133E+03 0.32688E-05 -0.17587E-05 3840 0.116E-02 8 F= -.68719672E+03 E0= -.68719672E+03 d E =-.109303E+00 trial-energy change: -0.109303 1 .order -0.108723 -0.229815 0.012370 step: 0.5647(harm= 0.5643) dis= 0.02144 next Energy= -687.197030 (dE=-0.110E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675256078612E+03 0.36479E-03 -0.55468E-02 4608 0.448E-01 0.163E-01 DAV: 2 -0.675256144066E+03 -0.65454E-04 -0.17733E-03 5376 0.767E-02 0.976E-02 DAV: 3 -0.675256117059E+03 0.27007E-04 -0.64349E-05 5248 0.174E-02 0.517E-02 DAV: 4 -0.675256115021E+03 0.20382E-05 -0.33720E-05 4896 0.116E-02 9 F= -.68719704E+03 E0= -.68719704E+03 d E =-.109627E+00 curvature: -0.47 expect dE=-0.220E+00 dE for cont linesearch -0.793E-08 trial: gam= 1.22124 g(F)= 0.441E+00 g(S)= 0.316E-01 ort =-0.104E-03 (trialstep = 0.264E+00) search vector abs. value= 0.143E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675393254748E+03 -0.13714E+00 -0.76896E+00 4224 0.513E+00 0.135E+00 DAV: 2 -0.675393053299E+03 0.20145E-03 -0.19680E-01 5152 0.797E-01 0.476E-01 DAV: 3 -0.675390030223E+03 0.30231E-02 -0.84341E-03 5248 0.191E-01 0.232E-01 DAV: 4 -0.675389535826E+03 0.49440E-03 -0.24277E-03 5632 0.101E-01 0.104E-01 DAV: 5 -0.675389498027E+03 0.37799E-04 -0.33517E-04 5184 0.424E-02 0.504E-02 DAV: 6 -0.675389485283E+03 0.12744E-04 -0.58180E-05 5632 0.163E-02 0.263E-02 DAV: 7 -0.675389476082E+03 0.92014E-05 -0.86046E-06 3552 0.898E-03 10 F= -.68730977E+03 E0= -.68730977E+03 d E =-.112730E+00 ZBRENT: can't locate minimum, use default step trial-energy change: -0.112730 1 .order -0.112642 -0.124685 -0.100600 step: 1.0555(harm= 1.3660) dis= 0.05943 next Energy= -687.519780 (dE=-0.323E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675677246291E+03 -0.28776E+00 -0.69239E+01 4224 0.154E+01 0.398E+00 DAV: 2 -0.675680677084E+03 -0.34308E-02 -0.17455E+00 5152 0.236E+00 0.144E+00 DAV: 3 -0.675652779397E+03 0.27898E-01 -0.79573E-02 5216 0.579E-01 0.686E-01 DAV: 4 -0.675648591393E+03 0.41880E-02 -0.20316E-02 5440 0.289E-01 0.319E-01 DAV: 5 -0.675648366449E+03 0.22494E-03 -0.30990E-03 5632 0.127E-01 0.150E-01 DAV: 6 -0.675648324036E+03 0.42412E-04 -0.44917E-04 5920 0.477E-02 0.746E-02 DAV: 7 -0.675648286209E+03 0.37827E-04 -0.93403E-05 5856 0.273E-02 0.349E-02 DAV: 8 -0.675648269394E+03 0.16816E-04 -0.35950E-05 4768 0.177E-02 0.117E-02 DAV: 9 -0.675648264537E+03 0.48563E-05 -0.88701E-06 3584 0.854E-03 11 F= -.68750493E+03 E0= -.68750493E+03 d E =-.307886E+00 curvature: -1.90 expect dE=-0.102E+01 dE for cont linesearch -0.166E-01 ZBRENT: extrapolating opt : 1.3837 next Energy= -687.523272 (dE=-0.326E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675699177147E+03 -0.50908E-01 -0.11922E+01 4224 0.633E+00 0.167E+00 DAV: 2 -0.675699273708E+03 -0.96561E-04 -0.30213E-01 5120 0.982E-01 0.590E-01 DAV: 3 -0.675694675842E+03 0.45979E-02 -0.12644E-02 5280 0.233E-01 0.289E-01 DAV: 4 -0.675693901697E+03 0.77414E-03 -0.39010E-03 5440 0.127E-01 0.129E-01 DAV: 5 -0.675693852150E+03 0.49548E-04 -0.53692E-04 5408 0.528E-02 0.654E-02 DAV: 6 -0.675693834416E+03 0.17734E-04 -0.88137E-05 5952 0.203E-02 0.333E-02 DAV: 7 -0.675693820693E+03 0.13723E-04 -0.14472E-05 3776 0.123E-02 0.127E-02 DAV: 8 -0.675693817331E+03 0.33616E-05 -0.75464E-06 3520 0.720E-03 12 F= -.68752337E+03 E0= -.68752337E+03 d E =-.326326E+00 curvature: -2.09 expect dE=-0.184E+01 dE for cont linesearch -0.173E-05 trial: gam= 1.88603 g(F)= 0.861E+00 g(S)= 0.192E-01 ort = 0.108E-02 (trialstep = 0.117E+00) search vector abs. value= 0.595E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675800086521E+03 -0.10627E+00 -0.64257E+00 4288 0.452E+00 0.133E+00 DAV: 2 -0.675803070641E+03 -0.29841E-02 -0.16188E-01 5280 0.710E-01 0.580E-01 DAV: 3 -0.675800351403E+03 0.27192E-02 -0.75605E-03 5184 0.182E-01 0.307E-01 DAV: 4 -0.675799812742E+03 0.53866E-03 -0.21179E-03 5376 0.980E-02 0.109E-01 DAV: 5 -0.675799774196E+03 0.38547E-04 -0.31527E-04 5440 0.417E-02 0.376E-02 DAV: 6 -0.675799757383E+03 0.16813E-04 -0.61976E-05 5216 0.170E-02 0.175E-02 DAV: 7 -0.675799747755E+03 0.96280E-05 -0.11140E-05 3648 0.887E-03 13 F= -.68760995E+03 E0= -.68760995E+03 d E =-.865851E-01 trial-energy change: -0.086585 1 .order -0.086566 -0.103061 -0.070070 step: 0.3648(harm= 0.3648) dis= 0.03795 next Energy= -687.684347 (dE=-0.161E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675916703423E+03 -0.11695E+00 -0.28943E+01 4224 0.959E+00 0.278E+00 DAV: 2 -0.675931464707E+03 -0.14761E-01 -0.73339E-01 5280 0.152E+00 0.123E+00 DAV: 3 -0.675919079337E+03 0.12385E-01 -0.34725E-02 5184 0.389E-01 0.648E-01 DAV: 4 -0.675916638387E+03 0.24409E-02 -0.94564E-03 5376 0.208E-01 0.238E-01 DAV: 5 -0.675916488872E+03 0.14952E-03 -0.14679E-03 5376 0.907E-02 0.799E-02 DAV: 6 -0.675916431001E+03 0.57870E-04 -0.29854E-04 5312 0.371E-02 0.374E-02 DAV: 7 -0.675916398907E+03 0.32094E-04 -0.54739E-05 5248 0.188E-02 0.176E-02 DAV: 8 -0.675916384076E+03 0.14831E-04 -0.15681E-05 3776 0.139E-02 0.977E-03 DAV: 9 -0.675916378595E+03 0.54813E-05 -0.13771E-05 3776 0.107E-02 14 F= -.68768513E+03 E0= -.68768513E+03 d E =-.161764E+00 curvature: -1.23 expect dE=-0.264E+00 dE for cont linesearch -0.106E-04 trial: gam= 0.23126 g(F)= 0.169E+00 g(S)= 0.455E-01 ort = 0.717E-02 (trialstep = 0.166E+00) search vector abs. value= 0.536E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675939673686E+03 -0.23290E-01 -0.11739E+00 4352 0.204E+00 0.461E-01 DAV: 2 -0.675940014266E+03 -0.34058E-03 -0.29120E-02 5376 0.327E-01 0.244E-01 DAV: 3 -0.675939527364E+03 0.48690E-03 -0.17090E-03 5184 0.855E-02 0.127E-01 DAV: 4 -0.675939397445E+03 0.12992E-03 -0.44033E-04 5248 0.450E-02 0.502E-02 DAV: 5 -0.675939384183E+03 0.13262E-04 -0.78883E-05 5504 0.243E-02 0.193E-02 DAV: 6 -0.675939388984E+03 -0.48017E-05 -0.30626E-05 4800 0.113E-02 15 F= -.68771726E+03 E0= -.68771726E+03 d E =-.321279E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.032128 1 .order -0.032159 -0.035999 -0.028318 step: 0.6655(harm= 0.7797) dis= 0.02151 next Energy= -687.769491 (dE=-0.844E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675964992133E+03 -0.25608E-01 -0.10561E+01 4224 0.612E+00 0.138E+00 DAV: 2 -0.675968062279E+03 -0.30701E-02 -0.26360E-01 5376 0.982E-01 0.736E-01 DAV: 3 -0.675963700664E+03 0.43616E-02 -0.14875E-02 5184 0.254E-01 0.385E-01 DAV: 4 -0.675962446867E+03 0.12538E-02 -0.39915E-03 5216 0.136E-01 0.151E-01 DAV: 5 -0.675962296657E+03 0.15021E-03 -0.73023E-04 5824 0.737E-02 0.578E-02 DAV: 6 -0.675962313571E+03 -0.16914E-04 -0.26197E-04 5184 0.331E-02 0.392E-02 DAV: 7 -0.675962309814E+03 0.37568E-05 -0.29377E-05 5152 0.126E-02 16 F= -.68776740E+03 E0= -.68776740E+03 d E =-.822724E-01 curvature: -0.93 expect dE=-0.219E+00 dE for cont linesearch -0.164E-02 trial: gam= 0.96095 g(F)= 0.212E+00 g(S)= 0.219E-01 ort = 0.307E-01 (trialstep = 0.181E+00) search vector abs. value= 0.789E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675989207405E+03 -0.26894E-01 -0.20048E+00 4288 0.274E+00 0.967E-01 DAV: 2 -0.675985443316E+03 0.37641E-02 -0.58975E-02 5280 0.460E-01 0.308E-01 DAV: 3 -0.675984044868E+03 0.13984E-02 -0.49362E-03 5184 0.139E-01 0.154E-01 DAV: 4 -0.675983814866E+03 0.23000E-03 -0.95317E-04 5472 0.661E-02 0.756E-02 DAV: 5 -0.675983806450E+03 0.84160E-05 -0.16468E-04 5696 0.276E-02 0.339E-02 DAV: 6 -0.675983814690E+03 -0.82396E-05 -0.39171E-05 4928 0.134E-02 17 F= -.68780845E+03 E0= -.68780845E+03 d E =-.410422E-01 trial-energy change: -0.041042 1 .order -0.041119 -0.047774 -0.034463 step: 0.6497(harm= 0.6497) dis= 0.02944 next Energy= -687.853138 (dE=-0.857E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676012995483E+03 -0.29189E-01 -0.13412E+01 4224 0.709E+00 0.252E+00 DAV: 2 -0.675987792815E+03 0.25203E-01 -0.39817E-01 5280 0.119E+00 0.799E-01 DAV: 3 -0.675978538812E+03 0.92540E-02 -0.32896E-02 5184 0.361E-01 0.402E-01 DAV: 4 -0.675976923377E+03 0.16154E-02 -0.65056E-03 5504 0.175E-01 0.192E-01 DAV: 5 -0.675976807083E+03 0.11629E-03 -0.11099E-03 5760 0.718E-02 0.895E-02 DAV: 6 -0.675976825836E+03 -0.18753E-04 -0.27407E-04 5440 0.352E-02 0.549E-02 DAV: 7 -0.675976833290E+03 -0.74541E-05 -0.46453E-05 5312 0.178E-02 18 F= -.68785198E+03 E0= -.68785198E+03 d E =-.845735E-01 curvature: -0.97 expect dE=-0.191E+00 dE for cont linesearch -0.208E-04 trial: gam= 1.08734 g(F)= 0.190E+00 g(S)= 0.703E-02 ort =-0.411E-02 (trialstep = 0.193E+00) search vector abs. value= 0.112E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675991116609E+03 -0.14291E-01 -0.30132E+00 4288 0.328E+00 0.955E-01 DAV: 2 -0.675983761935E+03 0.73547E-02 -0.88698E-02 5376 0.558E-01 0.369E-01 DAV: 3 -0.675981875152E+03 0.18868E-02 -0.69895E-03 5056 0.161E-01 0.169E-01 DAV: 4 -0.675981653721E+03 0.22143E-03 -0.12570E-03 5568 0.718E-02 0.848E-02 DAV: 5 -0.675981653246E+03 0.47546E-06 -0.17092E-04 5760 0.280E-02 0.409E-02 DAV: 6 -0.675981667174E+03 -0.13929E-04 -0.39360E-05 4992 0.137E-02 0.160E-02 DAV: 7 -0.675981672133E+03 -0.49590E-05 -0.71157E-06 3616 0.714E-03 19 F= -.68788389E+03 E0= -.68788389E+03 d E =-.319116E-01 trial-energy change: -0.031912 1 .order -0.031904 -0.037227 -0.026580 step: 0.6763(harm= 0.6763) dis= 0.03502 next Energy= -687.917059 (dE=-0.651E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676005718656E+03 -0.24051E-01 -0.18734E+01 4224 0.819E+00 0.241E+00 DAV: 2 -0.675959299227E+03 0.46419E-01 -0.56074E-01 5376 0.140E+00 0.918E-01 DAV: 3 -0.675947679029E+03 0.11620E-01 -0.42313E-02 5088 0.397E-01 0.422E-01 DAV: 4 -0.675946196564E+03 0.14825E-02 -0.79695E-03 5536 0.180E-01 0.209E-01 DAV: 5 -0.675946125971E+03 0.70592E-04 -0.10177E-03 5888 0.685E-02 0.102E-01 DAV: 6 -0.675946161023E+03 -0.35051E-04 -0.23326E-04 5632 0.326E-02 0.403E-02 DAV: 7 -0.675946171838E+03 -0.10815E-04 -0.48053E-05 5536 0.166E-02 0.218E-02 DAV: 8 -0.675946174660E+03 -0.28220E-05 -0.10564E-05 3552 0.820E-03 20 F= -.68791584E+03 E0= -.68791584E+03 d E =-.638654E-01 curvature: -1.97 expect dE=-0.341E+00 dE for cont linesearch -0.197E-04 trial: gam= 0.64002 g(F)= 0.166E+00 g(S)= 0.743E-02 ort =-0.335E-02 (trialstep = 0.290E+00) search vector abs. value= 0.628E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675963415980E+03 -0.17244E-01 -0.43893E+00 4224 0.407E+00 0.121E+00 DAV: 2 -0.675963654808E+03 -0.23883E-03 -0.11876E-01 5344 0.646E-01 0.436E-01 DAV: 3 -0.675961816362E+03 0.18384E-02 -0.55405E-03 5216 0.152E-01 0.224E-01 DAV: 4 -0.675961446012E+03 0.37035E-03 -0.21631E-03 5696 0.987E-02 0.920E-02 DAV: 5 -0.675961442646E+03 0.33665E-05 -0.26791E-04 5536 0.386E-02 0.546E-02 DAV: 6 -0.675961451486E+03 -0.88407E-05 -0.90074E-05 5376 0.190E-02 21 F= -.68795588E+03 E0= -.68795588E+03 d E =-.400368E-01 trial-energy change: -0.040037 1 .order -0.040088 -0.049606 -0.030570 step: 0.7557(harm= 0.7557) dis= 0.02878 next Energy= -687.980478 (dE=-0.646E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675951366941E+03 0.10076E-01 -0.11311E+01 4224 0.654E+00 0.194E+00 DAV: 2 -0.675951995312E+03 -0.62837E-03 -0.30766E-01 5344 0.104E+00 0.696E-01 DAV: 3 -0.675947290829E+03 0.47045E-02 -0.14185E-02 5216 0.244E-01 0.358E-01 DAV: 4 -0.675946324988E+03 0.96584E-03 -0.55346E-03 5728 0.159E-01 0.148E-01 DAV: 5 -0.675946301606E+03 0.23382E-04 -0.69370E-04 5504 0.623E-02 0.883E-02 DAV: 6 -0.675946311712E+03 -0.10106E-04 -0.23066E-04 5408 0.307E-02 0.474E-02 DAV: 7 -0.675946312821E+03 -0.11097E-05 -0.31133E-05 4832 0.167E-02 22 F= -.68798056E+03 E0= -.68798056E+03 d E =-.647152E-01 curvature: -1.39 expect dE=-0.304E+00 dE for cont linesearch -0.131E-07 trial: gam= 1.23355 g(F)= 0.212E+00 g(S)= 0.707E-02 ort = 0.771E-04 (trialstep = 0.205E+00) search vector abs. value= 0.117E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675967546932E+03 -0.21235E-01 -0.40140E+00 4224 0.385E+00 0.740E-01 DAV: 2 -0.675971124129E+03 -0.35772E-02 -0.95694E-02 5376 0.599E-01 0.405E-01 DAV: 3 -0.675969889079E+03 0.12351E-02 -0.39823E-03 5280 0.132E-01 0.224E-01 DAV: 4 -0.675969499407E+03 0.38967E-03 -0.19175E-03 5184 0.909E-02 0.926E-02 DAV: 5 -0.675969459361E+03 0.40046E-04 -0.30263E-04 5824 0.483E-02 0.357E-02 DAV: 6 -0.675969467106E+03 -0.77448E-05 -0.88436E-05 5120 0.188E-02 23 F= -.68801636E+03 E0= -.68801636E+03 d E =-.358057E-01 trial-energy change: -0.035806 1 .order -0.035814 -0.044859 -0.026770 step: 0.5079(harm= 0.5079) dis= 0.02711 next Energy= -688.036180 (dE=-0.556E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675966478315E+03 0.29810E-02 -0.87809E+00 4224 0.570E+00 0.109E+00 DAV: 2 -0.675974208935E+03 -0.77306E-02 -0.20880E-01 5376 0.885E-01 0.598E-01 DAV: 3 -0.675971530125E+03 0.26788E-02 -0.86423E-03 5248 0.194E-01 0.332E-01 DAV: 4 -0.675970662068E+03 0.86806E-03 -0.42017E-03 5184 0.135E-01 0.138E-01 DAV: 5 -0.675970567410E+03 0.94657E-04 -0.66153E-04 5824 0.721E-02 0.536E-02 DAV: 6 -0.675970581115E+03 -0.13705E-04 -0.20033E-04 5184 0.287E-02 0.334E-02 DAV: 7 -0.675970577445E+03 0.36707E-05 -0.23445E-05 4160 0.130E-02 24 F= -.68803614E+03 E0= -.68803614E+03 d E =-.555844E-01 curvature: -1.36 expect dE=-0.158E+00 dE for cont linesearch -0.401E-06 trial: gam= 0.53535 g(F)= 0.108E+00 g(S)= 0.812E-02 ort = 0.588E-03 (trialstep = 0.265E+00) search vector abs. value= 0.453E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.675995578909E+03 -0.24998E-01 -0.29010E+00 4224 0.319E+00 0.663E-01 DAV: 2 -0.676000100532E+03 -0.45216E-02 -0.65331E-02 5248 0.471E-01 0.328E-01 DAV: 3 -0.675999262414E+03 0.83812E-03 -0.18176E-03 5536 0.986E-02 0.179E-01 DAV: 4 -0.675999067121E+03 0.19529E-03 -0.13623E-03 5184 0.800E-02 0.557E-02 DAV: 5 -0.675999049184E+03 0.17937E-04 -0.23416E-04 5312 0.369E-02 0.272E-02 DAV: 6 -0.675999045010E+03 0.41739E-05 -0.49018E-05 4992 0.135E-02 25 F= -.68806142E+03 E0= -.68806142E+03 d E =-.252767E-01 trial-energy change: -0.025277 1 .order -0.025214 -0.030837 -0.019592 step: 0.6910(harm= 0.7279) dis= 0.02128 next Energy= -688.077382 (dE=-0.412E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676012452791E+03 -0.13404E-01 -0.74505E+00 4224 0.512E+00 0.106E+00 DAV: 2 -0.676024030505E+03 -0.11578E-01 -0.16716E-01 5248 0.753E-01 0.526E-01 DAV: 3 -0.676021869796E+03 0.21607E-02 -0.47118E-03 5536 0.159E-01 0.286E-01 DAV: 4 -0.676021361263E+03 0.50853E-03 -0.34862E-03 5184 0.130E-01 0.886E-02 DAV: 5 -0.676021317024E+03 0.44239E-04 -0.61563E-04 5280 0.598E-02 0.439E-02 DAV: 6 -0.676021305525E+03 0.11499E-04 -0.12989E-04 5088 0.222E-02 0.235E-02 DAV: 7 -0.676021292231E+03 0.13294E-04 -0.12947E-05 3776 0.137E-02 0.106E-02 DAV: 8 -0.676021288257E+03 0.39737E-05 -0.13030E-05 3776 0.101E-02 26 F= -.68807852E+03 E0= -.68807852E+03 d E =-.423778E-01 curvature: -1.41 expect dE=-0.185E+00 dE for cont linesearch -0.136E-03 trial: gam= 1.07892 g(F)= 0.121E+00 g(S)= 0.103E-01 ort = 0.661E-02 (trialstep = 0.236E+00) search vector abs. value= 0.673E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676059335131E+03 -0.38043E-01 -0.32122E+00 4224 0.340E+00 0.764E-01 DAV: 2 -0.676061412621E+03 -0.20775E-02 -0.75222E-02 5344 0.510E-01 0.329E-01 DAV: 3 -0.676060323052E+03 0.10896E-02 -0.26899E-03 5408 0.115E-01 0.162E-01 DAV: 4 -0.676060126119E+03 0.19693E-03 -0.11967E-03 5376 0.711E-02 0.572E-02 DAV: 5 -0.676060113713E+03 0.12407E-04 -0.13759E-04 5760 0.267E-02 0.320E-02 DAV: 6 -0.676060108512E+03 0.52008E-05 -0.30344E-05 4832 0.106E-02 27 F= -.68810546E+03 E0= -.68810546E+03 d E =-.269380E-01 trial-energy change: -0.026938 1 .order -0.026820 -0.032644 -0.020996 step: 0.6043(harm= 0.6616) dis= 0.02187 next Energy= -688.122282 (dE=-0.438E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676095546823E+03 -0.35433E-01 -0.78103E+00 4224 0.530E+00 0.120E+00 DAV: 2 -0.676100608758E+03 -0.50619E-02 -0.18197E-01 5344 0.793E-01 0.516E-01 DAV: 3 -0.676097959513E+03 0.26492E-02 -0.66352E-03 5408 0.180E-01 0.254E-01 DAV: 4 -0.676097491488E+03 0.46803E-03 -0.28724E-03 5376 0.110E-01 0.893E-02 DAV: 5 -0.676097472200E+03 0.19288E-04 -0.33539E-04 5824 0.415E-02 0.499E-02 DAV: 6 -0.676097465390E+03 0.68099E-05 -0.72420E-05 4992 0.164E-02 28 F= -.68812428E+03 E0= -.68812428E+03 d E =-.457592E-01 curvature: -1.58 expect dE=-0.134E+00 dE for cont linesearch -0.303E-03 trial: gam= 0.65183 g(F)= 0.826E-01 g(S)= 0.236E-02 ort = 0.114E-01 (trialstep = 0.310E+00) search vector abs. value= 0.386E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676134472094E+03 -0.37000E-01 -0.36558E+00 4224 0.360E+00 0.903E-01 DAV: 2 -0.676135403168E+03 -0.93107E-03 -0.86876E-02 5280 0.548E-01 0.386E-01 DAV: 3 -0.676134088719E+03 0.13144E-02 -0.41526E-03 5280 0.134E-01 0.199E-01 DAV: 4 -0.676133855570E+03 0.23315E-03 -0.13160E-03 5408 0.759E-02 0.729E-02 DAV: 5 -0.676133831744E+03 0.23826E-04 -0.15763E-04 5408 0.308E-02 0.301E-02 DAV: 6 -0.676133820592E+03 0.11152E-04 -0.43424E-05 5120 0.136E-02 0.160E-02 DAV: 7 -0.676133814599E+03 0.59929E-05 -0.72464E-06 3328 0.735E-03 29 F= -.68814517E+03 E0= -.68814517E+03 d E =-.208935E-01 trial-energy change: -0.020893 1 .order -0.020791 -0.028603 -0.012979 step: 0.5502(harm= 0.5670) dis= 0.01336 next Energy= -688.150259 (dE=-0.260E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676151553025E+03 -0.17732E-01 -0.21990E+00 4224 0.279E+00 0.703E-01 DAV: 2 -0.676152073566E+03 -0.52054E-03 -0.52334E-02 5280 0.425E-01 0.300E-01 DAV: 3 -0.676151269415E+03 0.80415E-03 -0.24963E-03 5248 0.104E-01 0.154E-01 DAV: 4 -0.676151122469E+03 0.14695E-03 -0.80351E-04 5440 0.593E-02 0.561E-02 DAV: 5 -0.676151104426E+03 0.18044E-04 -0.97330E-05 5408 0.243E-02 0.236E-02 DAV: 6 -0.676151095796E+03 0.86294E-05 -0.26171E-05 4768 0.106E-02 30 F= -.68815049E+03 E0= -.68815049E+03 d E =-.262145E-01 curvature: -1.18 expect dE=-0.564E-01 dE for cont linesearch -0.155E-04 trial: gam= 0.65635 g(F)= 0.446E-01 g(S)= 0.324E-02 ort = 0.225E-02 (trialstep = 0.358E+00) search vector abs. value= 0.217E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676175151510E+03 -0.24047E-01 -0.22120E+00 4224 0.273E+00 0.694E-01 DAV: 2 -0.676176195052E+03 -0.10435E-02 -0.53168E-02 5376 0.416E-01 0.284E-01 DAV: 3 -0.676175434489E+03 0.76056E-03 -0.21366E-03 5344 0.970E-02 0.143E-01 DAV: 4 -0.676175315243E+03 0.11925E-03 -0.69834E-04 5376 0.523E-02 0.524E-02 DAV: 5 -0.676175309519E+03 0.57243E-05 -0.84087E-05 5280 0.205E-02 31 F= -.68816411E+03 E0= -.68816411E+03 d E =-.136121E-01 trial-energy change: -0.013612 1 .order -0.013523 -0.017635 -0.009411 step: 0.7199(harm= 0.7672) dis= 0.01303 next Energy= -688.168961 (dE=-0.185E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676191310719E+03 -0.15995E-01 -0.22631E+00 4224 0.276E+00 0.701E-01 DAV: 2 -0.676192420998E+03 -0.11103E-02 -0.54369E-02 5376 0.420E-01 0.286E-01 DAV: 3 -0.676191648257E+03 0.77274E-03 -0.21660E-03 5376 0.977E-02 0.144E-01 DAV: 4 -0.676191527575E+03 0.12068E-03 -0.70851E-04 5376 0.526E-02 0.524E-02 DAV: 5 -0.676191521718E+03 0.58570E-05 -0.86035E-05 5280 0.210E-02 32 F= -.68816958E+03 E0= -.68816958E+03 d E =-.190842E-01 curvature: -1.67 expect dE=-0.104E+00 dE for cont linesearch -0.831E-04 trial: gam= 1.20432 g(F)= 0.554E-01 g(S)= 0.724E-02 ort = 0.329E-02 (trialstep = 0.242E+00) search vector abs. value= 0.385E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676208791692E+03 -0.17264E-01 -0.17452E+00 4224 0.240E+00 0.522E-01 DAV: 2 -0.676210515403E+03 -0.17237E-02 -0.38542E-02 5184 0.355E-01 0.257E-01 DAV: 3 -0.676209918301E+03 0.59710E-03 -0.11678E-03 5472 0.794E-02 0.137E-01 DAV: 4 -0.676209762294E+03 0.15601E-03 -0.74544E-04 5216 0.576E-02 0.387E-02 DAV: 5 -0.676209755944E+03 0.63503E-05 -0.11120E-04 5216 0.229E-02 0.237E-02 DAV: 6 -0.676209750842E+03 0.51012E-05 -0.21854E-05 4384 0.960E-03 33 F= -.68818310E+03 E0= -.68818310E+03 d E =-.135256E-01 trial-energy change: -0.013526 1 .order -0.013480 -0.016134 -0.010826 step: 0.6746(harm= 0.7365) dis= 0.01642 next Energy= -688.193021 (dE=-0.234E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676226245020E+03 -0.16489E-01 -0.55453E+00 4224 0.427E+00 0.934E-01 DAV: 2 -0.676231570239E+03 -0.53252E-02 -0.12139E-01 5216 0.631E-01 0.456E-01 DAV: 3 -0.676229639961E+03 0.19303E-02 -0.37689E-03 5472 0.142E-01 0.241E-01 DAV: 4 -0.676229145006E+03 0.49495E-03 -0.23270E-03 5216 0.102E-01 0.690E-02 DAV: 5 -0.676229131548E+03 0.13458E-04 -0.34777E-04 5216 0.408E-02 0.420E-02 DAV: 6 -0.676229119584E+03 0.11964E-04 -0.70755E-05 5216 0.171E-02 0.214E-02 DAV: 7 -0.676229111027E+03 0.85563E-05 -0.98705E-06 3552 0.102E-02 34 F= -.68819397E+03 E0= -.68819397E+03 d E =-.243940E-01 curvature: -2.10 expect dE=-0.105E+00 dE for cont linesearch -0.149E-03 trial: gam= 0.82052 g(F)= 0.461E-01 g(S)= 0.375E-02 ort = 0.523E-02 (trialstep = 0.329E+00) search vector abs. value= 0.318E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676239500088E+03 -0.10381E-01 -0.26937E+00 4224 0.292E+00 0.617E-01 DAV: 2 -0.676242698795E+03 -0.31987E-02 -0.56665E-02 5216 0.433E-01 0.312E-01 DAV: 3 -0.676241834219E+03 0.86458E-03 -0.22709E-03 5216 0.106E-01 0.164E-01 DAV: 4 -0.676241620766E+03 0.21345E-03 -0.91765E-04 5344 0.642E-02 0.510E-02 DAV: 5 -0.676241611037E+03 0.97291E-05 -0.11845E-04 5280 0.279E-02 0.222E-02 DAV: 6 -0.676241612887E+03 -0.18492E-05 -0.40718E-05 4992 0.127E-02 35 F= -.68820759E+03 E0= -.68820759E+03 d E =-.136178E-01 trial-energy change: -0.013618 1 .order -0.013566 -0.017800 -0.009331 step: 0.6658(harm= 0.6910) dis= 0.01511 next Energy= -688.212429 (dE=-0.185E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676243355315E+03 -0.17443E-02 -0.28275E+00 4224 0.299E+00 0.634E-01 DAV: 2 -0.676246773347E+03 -0.34180E-02 -0.59473E-02 5216 0.442E-01 0.320E-01 DAV: 3 -0.676245868843E+03 0.90450E-03 -0.23580E-03 5248 0.108E-01 0.169E-01 DAV: 4 -0.676245647689E+03 0.22115E-03 -0.95228E-04 5312 0.652E-02 0.522E-02 DAV: 5 -0.676245638286E+03 0.94028E-05 -0.12291E-04 5312 0.285E-02 0.228E-02 DAV: 6 -0.676245640294E+03 -0.20077E-05 -0.41981E-05 4992 0.130E-02 36 F= -.68821272E+03 E0= -.68821272E+03 d E =-.187428E-01 curvature: -2.02 expect dE=-0.938E-01 dE for cont linesearch -0.187E-04 trial: gam= 0.98723 g(F)= 0.445E-01 g(S)= 0.199E-02 ort = 0.172E-02 (trialstep = 0.350E+00) search vector abs. value= 0.360E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676251426236E+03 -0.57880E-02 -0.33568E+00 4224 0.328E+00 0.657E-01 DAV: 2 -0.676255202884E+03 -0.37766E-02 -0.67183E-02 5216 0.462E-01 0.337E-01 DAV: 3 -0.676254042129E+03 0.11608E-02 -0.24066E-03 5280 0.113E-01 0.187E-01 DAV: 4 -0.676253726968E+03 0.31516E-03 -0.12256E-03 5184 0.740E-02 0.505E-02 DAV: 5 -0.676253723006E+03 0.39619E-05 -0.16132E-04 5376 0.293E-02 0.277E-02 DAV: 6 -0.676253725036E+03 -0.20306E-05 -0.48983E-05 4992 0.136E-02 37 F= -.68822672E+03 E0= -.68822672E+03 d E =-.140026E-01 trial-energy change: -0.014003 1 .order -0.013988 -0.016867 -0.011109 step: 1.0255(harm= 1.0255) dis= 0.02257 next Energy= -688.237418 (dE=-0.247E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676244838908E+03 0.88841E-02 -0.12463E+01 4224 0.632E+00 0.126E+00 DAV: 2 -0.676258570752E+03 -0.13732E-01 -0.24670E-01 5216 0.888E-01 0.650E-01 DAV: 3 -0.676254270708E+03 0.43000E-02 -0.88671E-03 5248 0.216E-01 0.362E-01 DAV: 4 -0.676253087594E+03 0.11831E-02 -0.44983E-03 5184 0.143E-01 0.971E-02 DAV: 5 -0.676253072455E+03 0.15139E-04 -0.59906E-04 5376 0.564E-02 0.535E-02 DAV: 6 -0.676253077601E+03 -0.51456E-05 -0.18373E-04 4992 0.265E-02 0.370E-02 DAV: 7 -0.676253075134E+03 0.24667E-05 -0.12798E-05 3584 0.998E-03 38 F= -.68823750E+03 E0= -.68823750E+03 d E =-.247841E-01 curvature: -3.83 expect dE=-0.260E+00 dE for cont linesearch -0.483E-07 trial: gam= 1.41012 g(F)= 0.674E-01 g(S)= 0.602E-03 ort = 0.673E-04 (trialstep = 0.223E+00) search vector abs. value= 0.783E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676257800629E+03 -0.47230E-02 -0.30022E+00 4224 0.315E+00 0.545E-01 DAV: 2 -0.676261736216E+03 -0.39356E-02 -0.61383E-02 5184 0.448E-01 0.310E-01 DAV: 3 -0.676260714831E+03 0.10214E-02 -0.20218E-03 5216 0.107E-01 0.161E-01 DAV: 4 -0.676260502063E+03 0.21277E-03 -0.10039E-03 5184 0.663E-02 0.426E-02 DAV: 5 -0.676260503412E+03 -0.13493E-05 -0.13443E-04 5280 0.258E-02 0.202E-02 DAV: 6 -0.676260505340E+03 -0.19280E-05 -0.19345E-05 3840 0.910E-03 39 F= -.68824982E+03 E0= -.68824982E+03 d E =-.123241E-01 trial-energy change: -0.012324 1 .order -0.012267 -0.015174 -0.009359 step: 0.5364(harm= 0.5813) dis= 0.01889 next Energy= -688.256575 (dE=-0.191E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676255759259E+03 0.47442E-02 -0.59414E+00 4224 0.443E+00 0.767E-01 DAV: 2 -0.676263473842E+03 -0.77146E-02 -0.12094E-01 5184 0.629E-01 0.436E-01 DAV: 3 -0.676261447029E+03 0.20268E-02 -0.39333E-03 5216 0.149E-01 0.226E-01 DAV: 4 -0.676261027117E+03 0.41991E-03 -0.19855E-03 5184 0.930E-02 0.594E-02 DAV: 5 -0.676261028722E+03 -0.16053E-05 -0.26489E-04 5280 0.362E-02 0.282E-02 DAV: 6 -0.676261032229E+03 -0.35069E-05 -0.40596E-05 5056 0.125E-02 40 F= -.68825725E+03 E0= -.68825725E+03 d E =-.197465E-01 curvature: -3.29 expect dE=-0.161E+00 dE for cont linesearch -0.996E-04 trial: gam= 0.62732 g(F)= 0.451E-01 g(S)= 0.387E-02 ort = 0.487E-02 (trialstep = 0.285E+00) search vector abs. value= 0.363E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676264191459E+03 -0.31627E-02 -0.23310E+00 4224 0.290E+00 0.697E-01 DAV: 2 -0.676267449690E+03 -0.32582E-02 -0.49499E-02 5280 0.409E-01 0.282E-01 DAV: 3 -0.676266767836E+03 0.68185E-03 -0.15724E-03 5184 0.885E-02 0.154E-01 DAV: 4 -0.676266608431E+03 0.15941E-03 -0.79263E-04 5216 0.637E-02 0.435E-02 DAV: 5 -0.676266607848E+03 0.58307E-06 -0.12694E-04 5504 0.263E-02 0.227E-02 DAV: 6 -0.676266609021E+03 -0.11727E-05 -0.29675E-05 4800 0.112E-02 41 F= -.68826907E+03 E0= -.68826907E+03 d E =-.118202E-01 trial-energy change: -0.011820 1 .order -0.011807 -0.014851 -0.008763 step: 0.6964(harm= 0.6964) dis= 0.01633 next Energy= -688.275358 (dE=-0.181E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676258804484E+03 0.78034E-02 -0.48183E+00 4224 0.417E+00 0.101E+00 DAV: 2 -0.676265507415E+03 -0.67029E-02 -0.10198E-01 5280 0.588E-01 0.406E-01 DAV: 3 -0.676264105280E+03 0.14021E-02 -0.32451E-03 5184 0.127E-01 0.221E-01 DAV: 4 -0.676263771476E+03 0.33380E-03 -0.16188E-03 5216 0.914E-02 0.622E-02 DAV: 5 -0.676263768317E+03 0.31591E-05 -0.26158E-04 5472 0.377E-02 0.330E-02 DAV: 6 -0.676263768607E+03 -0.28933E-06 -0.62877E-05 5088 0.162E-02 42 F= -.68827527E+03 E0= -.68827527E+03 d E =-.180197E-01 curvature: -2.43 expect dE=-0.106E+00 dE for cont linesearch -0.162E-05 trial: gam= 1.00156 g(F)= 0.437E-01 g(S)= 0.111E-03 ort =-0.492E-03 (trialstep = 0.328E+00) search vector abs. value= 0.407E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676262263510E+03 0.15048E-02 -0.32992E+00 4288 0.339E+00 0.601E-01 DAV: 2 -0.676266823205E+03 -0.45597E-02 -0.71962E-02 5216 0.496E-01 0.328E-01 DAV: 3 -0.676265941568E+03 0.88164E-03 -0.24175E-03 5184 0.110E-01 0.165E-01 DAV: 4 -0.676265741676E+03 0.19989E-03 -0.10363E-03 5184 0.669E-02 0.591E-02 DAV: 5 -0.676265726359E+03 0.15317E-04 -0.16565E-04 5632 0.361E-02 0.211E-02 DAV: 6 -0.676265730253E+03 -0.38943E-05 -0.38503E-05 4992 0.122E-02 43 F= -.68828550E+03 E0= -.68828550E+03 d E =-.102389E-01 trial-energy change: -0.010239 1 .order -0.010238 -0.014202 -0.006275 step: 0.5876(harm= 0.5876) dis= 0.01588 next Energy= -688.287987 (dE=-0.127E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676259522270E+03 0.62041E-02 -0.20657E+00 4352 0.269E+00 0.475E-01 DAV: 2 -0.676262351763E+03 -0.28295E-02 -0.44920E-02 5216 0.392E-01 0.261E-01 DAV: 3 -0.676261784537E+03 0.56723E-03 -0.15130E-03 5184 0.875E-02 0.132E-01 DAV: 4 -0.676261653589E+03 0.13095E-03 -0.65015E-04 5184 0.532E-02 0.468E-02 DAV: 5 -0.676261643473E+03 0.10116E-04 -0.10542E-04 5472 0.289E-02 0.168E-02 DAV: 6 -0.676261645915E+03 -0.24419E-05 -0.24547E-05 4640 0.991E-03 44 F= -.68828798E+03 E0= -.68828798E+03 d E =-.127189E-01 curvature: -2.76 expect dE=-0.115E+00 dE for cont linesearch -0.762E-09 trial: gam= 0.86718 g(F)= 0.403E-01 g(S)= 0.149E-02 ort = 0.106E-04 (trialstep = 0.380E+00) search vector abs. value= 0.348E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676265564984E+03 -0.39215E-02 -0.39438E+00 4224 0.373E+00 0.669E-01 DAV: 2 -0.676272196989E+03 -0.66320E-02 -0.86489E-02 5152 0.534E-01 0.391E-01 DAV: 3 -0.676271335687E+03 0.86130E-03 -0.21834E-03 5504 0.104E-01 0.234E-01 DAV: 4 -0.676271112276E+03 0.22341E-03 -0.17188E-03 5184 0.909E-02 0.568E-02 DAV: 5 -0.676271103152E+03 0.91243E-05 -0.27231E-04 5312 0.399E-02 0.297E-02 DAV: 6 -0.676271105040E+03 -0.18885E-05 -0.86765E-05 5120 0.175E-02 45 F= -.68830034E+03 E0= -.68830034E+03 d E =-.123583E-01 trial-energy change: -0.012358 1 .order -0.012333 -0.015875 -0.008790 step: 0.8512(harm= 0.8512) dis= 0.02300 next Energy= -688.305769 (dE=-0.178E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676264387071E+03 0.67161E-02 -0.60625E+00 4224 0.462E+00 0.826E-01 DAV: 2 -0.676274574627E+03 -0.10188E-01 -0.13279E-01 5152 0.662E-01 0.483E-01 DAV: 3 -0.676273260490E+03 0.13141E-02 -0.33661E-03 5472 0.129E-01 0.289E-01 DAV: 4 -0.676272912032E+03 0.34846E-03 -0.25953E-03 5184 0.112E-01 0.704E-02 DAV: 5 -0.676272898775E+03 0.13258E-04 -0.41375E-04 5280 0.491E-02 0.367E-02 DAV: 6 -0.676272901178E+03 -0.24030E-05 -0.13243E-04 5120 0.217E-02 0.204E-02 DAV: 7 -0.676272897176E+03 0.40017E-05 -0.14449E-05 3488 0.114E-02 46 F= -.68830575E+03 E0= -.68830575E+03 d E =-.177626E-01 curvature: -3.54 expect dE=-0.227E+00 dE for cont linesearch -0.570E-06 trial: gam= 1.56290 g(F)= 0.632E-01 g(S)= 0.976E-03 ort =-0.237E-03 (trialstep = 0.181E+00) search vector abs. value= 0.914E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676278514289E+03 -0.56131E-02 -0.21264E+00 4288 0.273E+00 0.419E-01 DAV: 2 -0.676282174670E+03 -0.36604E-02 -0.46771E-02 5088 0.395E-01 0.225E-01 DAV: 3 -0.676281791422E+03 0.38325E-03 -0.11414E-03 5440 0.745E-02 0.132E-01 DAV: 4 -0.676281681293E+03 0.11013E-03 -0.67615E-04 5152 0.575E-02 0.443E-02 DAV: 5 -0.676281678647E+03 0.26463E-05 -0.97084E-05 5408 0.255E-02 47 F= -.68831611E+03 E0= -.68831611E+03 d E =-.103582E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.010358 1 .order -0.010388 -0.011521 -0.009254 step: 0.7226(harm= 0.9180) dis= 0.03208 next Energy= -688.335020 (dE=-0.293E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676265519950E+03 0.16161E-01 -0.19085E+01 4224 0.820E+00 0.126E+00 DAV: 2 -0.676298374883E+03 -0.32855E-01 -0.41775E-01 5088 0.118E+00 0.677E-01 DAV: 3 -0.676294954512E+03 0.34204E-02 -0.10008E-02 5472 0.222E-01 0.400E-01 DAV: 4 -0.676293976551E+03 0.97796E-03 -0.60039E-03 5088 0.171E-01 0.134E-01 DAV: 5 -0.676293957827E+03 0.18724E-04 -0.86501E-04 5440 0.765E-02 0.539E-02 DAV: 6 -0.676293979407E+03 -0.21580E-04 -0.24408E-04 5088 0.292E-02 0.323E-02 DAV: 7 -0.676293972363E+03 0.70433E-05 -0.30776E-05 4736 0.157E-02 48 F= -.68833309E+03 E0= -.68833309E+03 d E =-.273462E-01 curvature: -6.11 expect dE=-0.339E+00 dE for cont linesearch -0.931E-03 ZBRENT: extrapolating opt : 0.8846 next Energy= -688.334049 (dE=-0.283E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676290930605E+03 0.30488E-02 -0.17054E+00 4288 0.245E+00 0.375E-01 DAV: 2 -0.676293864064E+03 -0.29335E-02 -0.37433E-02 5120 0.353E-01 0.202E-01 DAV: 3 -0.676293550034E+03 0.31403E-03 -0.91965E-04 5408 0.673E-02 0.118E-01 DAV: 4 -0.676293461574E+03 0.88460E-04 -0.53834E-04 5184 0.513E-02 0.397E-02 DAV: 5 -0.676293459591E+03 0.19834E-05 -0.77409E-05 5312 0.228E-02 49 F= -.68833397E+03 E0= -.68833397E+03 d E =-.282208E-01 curvature: -6.28 expect dE=-0.495E+00 dE for cont linesearch -0.134E-05 trial: gam= 1.17764 g(F)= 0.770E-01 g(S)= 0.180E-02 ort =-0.441E-03 (trialstep = 0.218E+00) search vector abs. value= 0.134E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676294171671E+03 -0.71010E-03 -0.49841E+00 4224 0.418E+00 0.690E-01 DAV: 2 -0.676303095097E+03 -0.89234E-02 -0.11242E-01 5120 0.610E-01 0.414E-01 DAV: 3 -0.676302158016E+03 0.93708E-03 -0.25828E-03 5376 0.109E-01 0.244E-01 DAV: 4 -0.676301887151E+03 0.27087E-03 -0.18615E-03 5120 0.953E-02 0.689E-02 DAV: 5 -0.676301881639E+03 0.55116E-05 -0.27469E-04 5376 0.415E-02 0.312E-02 DAV: 6 -0.676301885816E+03 -0.41770E-05 -0.90697E-05 5152 0.180E-02 50 F= -.68834729E+03 E0= -.68834729E+03 d E =-.133231E-01 trial-energy change: -0.013323 1 .order -0.013315 -0.017094 -0.009536 step: 0.4940(harm= 0.4940) dis= 0.02858 next Energy= -688.353300 (dE=-0.193E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676289734269E+03 0.12147E-01 -0.79389E+00 4224 0.527E+00 0.875E-01 DAV: 2 -0.676303888776E+03 -0.14155E-01 -0.17874E-01 5120 0.770E-01 0.524E-01 DAV: 3 -0.676302382557E+03 0.15062E-02 -0.42165E-03 5344 0.139E-01 0.307E-01 DAV: 4 -0.676301945345E+03 0.43721E-03 -0.29280E-03 5120 0.120E-01 0.873E-02 DAV: 5 -0.676301937374E+03 0.79714E-05 -0.43382E-04 5344 0.522E-02 0.395E-02 DAV: 6 -0.676301943395E+03 -0.60209E-05 -0.14715E-04 5152 0.231E-02 0.240E-02 DAV: 7 -0.676301940687E+03 0.27080E-05 -0.16598E-05 3680 0.118E-02 51 F= -.68835350E+03 E0= -.68835350E+03 d E =-.195333E-01 curvature: -4.24 expect dE=-0.164E+00 dE for cont linesearch -0.497E-05 trial: gam= 0.44809 g(F)= 0.383E-01 g(S)= 0.497E-03 ort = 0.125E-02 (trialstep = 0.273E+00) search vector abs. value= 0.310E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676308303846E+03 -0.63605E-02 -0.17534E+00 4224 0.247E+00 0.428E-01 DAV: 2 -0.676311610806E+03 -0.33070E-02 -0.41569E-02 5152 0.373E-01 0.201E-01 DAV: 3 -0.676311301433E+03 0.30937E-03 -0.95596E-04 5440 0.687E-02 0.117E-01 DAV: 4 -0.676311219158E+03 0.82275E-04 -0.57880E-04 5248 0.530E-02 0.394E-02 DAV: 5 -0.676311217733E+03 0.14249E-05 -0.83368E-05 5248 0.226E-02 52 F= -.68836281E+03 E0= -.68836281E+03 d E =-.931032E-02 trial-energy change: -0.009310 1 .order -0.009306 -0.010752 -0.007859 step: 1.0162(harm= 1.0162) dis= 0.03007 next Energy= -688.373477 (dE=-0.200E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676300303499E+03 0.10916E-01 -0.12915E+01 4224 0.671E+00 0.117E+00 DAV: 2 -0.676324613797E+03 -0.24310E-01 -0.30420E-01 5152 0.101E+00 0.545E-01 DAV: 3 -0.676322335364E+03 0.22784E-02 -0.68848E-03 5440 0.185E-01 0.313E-01 DAV: 4 -0.676321759025E+03 0.57634E-03 -0.41355E-03 5248 0.141E-01 0.105E-01 DAV: 5 -0.676321756258E+03 0.27664E-05 -0.59445E-04 5280 0.607E-02 0.455E-02 DAV: 6 -0.676321761274E+03 -0.50157E-05 -0.16779E-04 5088 0.243E-02 0.273E-02 DAV: 7 -0.676321754736E+03 0.65379E-05 -0.16266E-05 3840 0.123E-02 53 F= -.68837338E+03 E0= -.68837338E+03 d E =-.198747E-01 curvature: -4.00 expect dE=-0.338E+00 dE for cont linesearch -0.914E-06 trial: gam= 2.24838 g(F)= 0.813E-01 g(S)= 0.312E-02 ort =-0.266E-03 (trialstep = 0.793E-01) search vector abs. value= 0.165E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676328428113E+03 -0.66668E-02 -0.70996E-01 4224 0.154E+00 0.255E-01 DAV: 2 -0.676329730362E+03 -0.13022E-02 -0.17060E-02 5024 0.236E-01 0.135E-01 DAV: 3 -0.676329623793E+03 0.10657E-03 -0.38680E-04 5536 0.435E-02 0.816E-02 DAV: 4 -0.676329595230E+03 0.28563E-04 -0.26465E-04 5184 0.349E-02 0.294E-02 DAV: 5 -0.676329592109E+03 0.31209E-05 -0.39034E-05 5184 0.161E-02 54 F= -.68837969E+03 E0= -.68837969E+03 d E =-.631311E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.006313 1 .order -0.006295 -0.006648 -0.005943 step: 0.3171(harm= 0.7481) dis= 0.02213 next Energy= -688.404745 (dE=-0.314E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676338074087E+03 -0.84789E-02 -0.63728E+00 4224 0.463E+00 0.761E-01 DAV: 2 -0.676349749109E+03 -0.11675E-01 -0.15210E-01 5024 0.703E-01 0.406E-01 DAV: 3 -0.676348805605E+03 0.94350E-03 -0.33919E-03 5536 0.130E-01 0.246E-01 DAV: 4 -0.676348565480E+03 0.24013E-03 -0.23453E-03 5184 0.103E-01 0.881E-02 DAV: 5 -0.676348547787E+03 0.17693E-04 -0.34955E-04 5408 0.484E-02 0.351E-02 DAV: 6 -0.676348554751E+03 -0.69639E-05 -0.97150E-05 4992 0.182E-02 55 F= -.68839405E+03 E0= -.68839405E+03 d E =-.206778E-01 curvature: -4.30 expect dE=-0.156E+00 dE for cont linesearch -0.521E-02 ZBRENT: increasing intervall opt : 0.7927 next Energy= -688.400930 (dE=-0.276E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676323907975E+03 0.24640E-01 -0.25491E+01 4224 0.925E+00 0.151E+00 DAV: 2 -0.676370588328E+03 -0.46680E-01 -0.60461E-01 5024 0.140E+00 0.818E-01 DAV: 3 -0.676366825238E+03 0.37631E-02 -0.13830E-02 5536 0.260E-01 0.501E-01 DAV: 4 -0.676365822960E+03 0.10023E-02 -0.91801E-03 5184 0.205E-01 0.182E-01 DAV: 5 -0.676365765816E+03 0.57144E-04 -0.13897E-03 5472 0.963E-02 0.710E-02 DAV: 6 -0.676365799909E+03 -0.34093E-04 -0.38108E-04 4992 0.361E-02 0.375E-02 DAV: 7 -0.676365786485E+03 0.13425E-04 -0.41594E-05 5120 0.170E-02 0.197E-02 DAV: 8 -0.676365785365E+03 0.11198E-05 -0.12763E-05 3648 0.773E-03 56 F= -.68840195E+03 E0= -.68840195E+03 d E =-.285790E-01 curvature: -5.67 expect dE=-0.389E+00 dE for cont linesearch -0.590E-03 trial: gam= 0.94096 g(F)= 0.661E-01 g(S)= 0.247E-02 ort =-0.131E-01 (trialstep = 0.222E+00) search vector abs. value= 0.150E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676366062347E+03 -0.27586E-03 -0.56699E+00 4224 0.438E+00 0.663E-01 DAV: 2 -0.676376948574E+03 -0.10886E-01 -0.13215E-01 4992 0.660E-01 0.346E-01 DAV: 3 -0.676376172573E+03 0.77600E-03 -0.25870E-03 5568 0.112E-01 0.213E-01 DAV: 4 -0.676375949679E+03 0.22289E-03 -0.21858E-03 5056 0.102E-01 0.691E-02 DAV: 5 -0.676375942913E+03 0.67653E-05 -0.33139E-04 5280 0.435E-02 0.338E-02 DAV: 6 -0.676375945062E+03 -0.21490E-05 -0.11113E-04 5088 0.199E-02 0.172E-02 DAV: 7 -0.676375942188E+03 0.28740E-05 -0.85486E-06 3072 0.845E-03 57 F= -.68841197E+03 E0= -.68841197E+03 d E =-.100153E-01 trial-energy change: -0.010015 1 .order -0.009970 -0.012495 -0.007445 step: 0.5129(harm= 0.5492) dis= 0.03467 next Energy= -688.416952 (dE=-0.150E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676364814661E+03 0.11130E-01 -0.97464E+00 4224 0.575E+00 0.869E-01 DAV: 2 -0.676383529061E+03 -0.18714E-01 -0.22690E-01 4992 0.865E-01 0.453E-01 DAV: 3 -0.676382198020E+03 0.13310E-02 -0.44742E-03 5568 0.148E-01 0.280E-01 DAV: 4 -0.676381813630E+03 0.38439E-03 -0.37161E-03 5056 0.134E-01 0.908E-02 DAV: 5 -0.676381804053E+03 0.95777E-05 -0.56501E-04 5280 0.568E-02 0.442E-02 DAV: 6 -0.676381808388E+03 -0.43354E-05 -0.18918E-04 5088 0.260E-02 0.226E-02 DAV: 7 -0.676381803779E+03 0.46091E-05 -0.15338E-05 3392 0.111E-02 58 F= -.68841762E+03 E0= -.68841762E+03 d E =-.156691E-01 curvature: -7.25 expect dE=-0.406E+00 dE for cont linesearch -0.977E-04 trial: gam= 0.44597 g(F)= 0.520E-01 g(S)= 0.396E-02 ort = 0.450E-02 (trialstep = 0.280E+00) search vector abs. value= 0.359E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676385313446E+03 -0.35051E-02 -0.24211E+00 4224 0.283E+00 0.519E-01 DAV: 2 -0.676389793657E+03 -0.44802E-02 -0.55781E-02 5120 0.427E-01 0.261E-01 DAV: 3 -0.676389301842E+03 0.49181E-03 -0.12869E-03 5440 0.822E-02 0.148E-01 DAV: 4 -0.676389199733E+03 0.10211E-03 -0.84638E-04 5024 0.614E-02 0.430E-02 DAV: 5 -0.676389201175E+03 -0.14425E-05 -0.12839E-04 5216 0.274E-02 0.196E-02 DAV: 6 -0.676389203748E+03 -0.25727E-05 -0.28353E-05 4832 0.997E-03 59 F= -.68843136E+03 E0= -.68843136E+03 d E =-.137318E-01 trial-energy change: -0.013732 1 .order -0.013713 -0.016238 -0.011189 step: 0.9010(harm= 0.9010) dis= 0.02589 next Energy= -688.443736 (dE=-0.261E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676368714479E+03 0.20487E-01 -0.11886E+01 4224 0.627E+00 0.116E+00 DAV: 2 -0.676390570739E+03 -0.21856E-01 -0.27289E-01 5152 0.944E-01 0.574E-01 DAV: 3 -0.676388167968E+03 0.24028E-02 -0.62251E-03 5408 0.181E-01 0.325E-01 DAV: 4 -0.676387684351E+03 0.48362E-03 -0.40551E-03 5024 0.134E-01 0.930E-02 DAV: 5 -0.676387687998E+03 -0.36473E-05 -0.61583E-04 5216 0.600E-02 0.427E-02 DAV: 6 -0.676387696800E+03 -0.88017E-05 -0.12974E-04 5088 0.213E-02 0.272E-02 DAV: 7 -0.676387695004E+03 0.17957E-05 -0.11236E-05 3520 0.101E-02 60 F= -.68844390E+03 E0= -.68844390E+03 d E =-.262729E-01 curvature: -2.79 expect dE=-0.278E+00 dE for cont linesearch -0.168E-05 trial: gam= 1.93050 g(F)= 0.977E-01 g(S)= 0.190E-02 ort = 0.465E-03 (trialstep = 0.101E+00) search vector abs. value= 0.144E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676391427819E+03 -0.37310E-02 -0.11096E+00 4352 0.192E+00 0.351E-01 DAV: 2 -0.676393420465E+03 -0.19926E-02 -0.24868E-02 4992 0.284E-01 0.162E-01 DAV: 3 -0.676393198650E+03 0.22182E-03 -0.55976E-04 5568 0.557E-02 0.915E-02 DAV: 4 -0.676393153849E+03 0.44800E-04 -0.38254E-04 4992 0.408E-02 0.292E-02 DAV: 5 -0.676393154161E+03 -0.31157E-06 -0.54904E-05 5248 0.180E-02 61 F= -.68845322E+03 E0= -.68845322E+03 d E =-.932497E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.009325 1 .order -0.009342 -0.010138 -0.008547 step: 0.4034(harm= 0.6425) dis= 0.02233 next Energy= -688.476192 (dE=-0.323E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676383960993E+03 0.91929E-02 -0.99724E+00 4224 0.575E+00 0.106E+00 DAV: 2 -0.676401887635E+03 -0.17927E-01 -0.22403E-01 4992 0.852E-01 0.485E-01 DAV: 3 -0.676399907055E+03 0.19806E-02 -0.49609E-03 5568 0.167E-01 0.273E-01 DAV: 4 -0.676399510461E+03 0.39659E-03 -0.34206E-03 4992 0.121E-01 0.869E-02 DAV: 5 -0.676399501584E+03 0.88772E-05 -0.49736E-04 5216 0.544E-02 0.409E-02 DAV: 6 -0.676399514967E+03 -0.13383E-04 -0.11258E-04 4992 0.195E-02 0.236E-02 DAV: 7 -0.676399515290E+03 -0.32342E-06 -0.89093E-06 3808 0.871E-03 62 F= -.68847121E+03 E0= -.68847121E+03 d E =-.273143E-01 curvature: -3.71 expect dE=-0.144E+00 dE for cont linesearch -0.299E-02 ZBRENT: increasing intervall opt : 1.0085 next Energy= -688.461203 (dE=-0.173E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676303543008E+03 0.95972E-01 -0.39888E+01 4224 0.115E+01 0.214E+00 DAV: 2 -0.676375282771E+03 -0.71740E-01 -0.90316E-01 4992 0.171E+00 0.971E-01 DAV: 3 -0.676367283095E+03 0.79997E-02 -0.19911E-02 5568 0.335E-01 0.548E-01 DAV: 4 -0.676365649871E+03 0.16332E-02 -0.13869E-02 4992 0.244E-01 0.175E-01 DAV: 5 -0.676365598058E+03 0.51813E-04 -0.20391E-03 5376 0.109E-01 0.829E-02 DAV: 6 -0.676365644782E+03 -0.46724E-04 -0.43793E-04 4992 0.385E-02 0.479E-02 DAV: 7 -0.676365644100E+03 0.68211E-06 -0.42321E-05 4928 0.179E-02 63 F= -.68846067E+03 E0= -.68846067E+03 d E =-.167730E-01 curvature: 12.39 expect dE= 0.254E+01 dE for cont linesearch 0.418E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6022 next Energy= -688.474601 (dE=-0.307E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676367549059E+03 -0.19043E-02 -0.17964E+01 4224 0.773E+00 0.139E+00 DAV: 2 -0.676399805182E+03 -0.32256E-01 -0.39997E-01 4992 0.114E+00 0.660E-01 DAV: 3 -0.676396145651E+03 0.36595E-02 -0.92631E-03 5568 0.224E-01 0.375E-01 DAV: 4 -0.676395363502E+03 0.78215E-03 -0.57981E-03 5056 0.158E-01 0.118E-01 DAV: 5 -0.676395347199E+03 0.16303E-04 -0.84867E-04 5216 0.705E-02 0.520E-02 DAV: 6 -0.676395360451E+03 -0.13252E-04 -0.17313E-04 5088 0.244E-02 0.311E-02 DAV: 7 -0.676395354805E+03 0.56461E-05 -0.15306E-05 4192 0.110E-02 64 F= -.68847471E+03 E0= -.68847471E+03 d E =-.308111E-01 curvature: -1.01 expect dE=-0.588E-01 dE for cont linesearch -0.531E-06 trial: gam= 0.55208 g(F)= 0.578E-01 g(S)= 0.762E-03 ort = 0.872E-03 (trialstep = 0.201E+00) search vector abs. value= 0.498E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676399501595E+03 -0.41411E-02 -0.15117E+00 4224 0.228E+00 0.463E-01 DAV: 2 -0.676402114218E+03 -0.26126E-02 -0.35097E-02 5216 0.346E-01 0.279E-01 DAV: 3 -0.676401744985E+03 0.36923E-03 -0.92808E-04 5536 0.728E-02 0.160E-01 DAV: 4 -0.676401665668E+03 0.79317E-04 -0.55635E-04 5024 0.483E-02 0.423E-02 DAV: 5 -0.676401666366E+03 -0.69818E-06 -0.91530E-05 5312 0.236E-02 65 F= -.68848468E+03 E0= -.68848468E+03 d E =-.997380E-02 trial-energy change: -0.009974 1 .order -0.009998 -0.011867 -0.008130 step: 0.6387(harm= 0.6387) dis= 0.02078 next Energy= -688.493549 (dE=-0.188E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676391918558E+03 0.97471E-02 -0.71592E+00 4224 0.496E+00 0.100E+00 DAV: 2 -0.676404493332E+03 -0.12575E-01 -0.16747E-01 5184 0.754E-01 0.607E-01 DAV: 3 -0.676402806056E+03 0.16873E-02 -0.43336E-03 5568 0.157E-01 0.352E-01 DAV: 4 -0.676402429385E+03 0.37667E-03 -0.26560E-03 5024 0.106E-01 0.925E-02 DAV: 5 -0.676402429193E+03 0.19171E-06 -0.44075E-04 5312 0.514E-02 0.366E-02 DAV: 6 -0.676402433214E+03 -0.40212E-05 -0.68489E-05 5056 0.156E-02 66 F= -.68849343E+03 E0= -.68849343E+03 d E =-.187236E-01 curvature: -2.70 expect dE=-0.178E+00 dE for cont linesearch -0.162E-05 trial: gam= 1.11879 g(F)= 0.642E-01 g(S)= 0.193E-02 ort =-0.548E-03 (trialstep = 0.209E+00) search vector abs. value= 0.689E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676403993417E+03 -0.15642E-02 -0.26422E+00 4224 0.299E+00 0.517E-01 DAV: 2 -0.676408459864E+03 -0.44664E-02 -0.58380E-02 5024 0.437E-01 0.247E-01 DAV: 3 -0.676407984404E+03 0.47546E-03 -0.13029E-03 5536 0.815E-02 0.143E-01 DAV: 4 -0.676407877466E+03 0.10694E-03 -0.93374E-04 5184 0.648E-02 0.421E-02 DAV: 5 -0.676407878898E+03 -0.14312E-05 -0.14290E-04 5280 0.272E-02 0.250E-02 DAV: 6 -0.676407881489E+03 -0.25915E-05 -0.40064E-05 4992 0.120E-02 67 F= -.68850573E+03 E0= -.68850573E+03 d E =-.122952E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.012295 1 .order -0.012265 -0.013679 -0.010850 step: 0.8355(harm= 1.0102) dis= 0.03277 next Energy= -688.526510 (dE=-0.331E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676372556756E+03 0.35322E-01 -0.23740E+01 4224 0.897E+00 0.155E+00 DAV: 2 -0.676412338812E+03 -0.39782E-01 -0.52494E-01 5024 0.131E+00 0.745E-01 DAV: 3 -0.676408067069E+03 0.42717E-02 -0.11477E-02 5536 0.244E-01 0.437E-01 DAV: 4 -0.676407059469E+03 0.10076E-02 -0.85266E-03 5216 0.197E-01 0.126E-01 DAV: 5 -0.676407050779E+03 0.86897E-05 -0.13196E-03 5312 0.823E-02 0.764E-02 DAV: 6 -0.676407060115E+03 -0.93350E-05 -0.37071E-04 5024 0.365E-02 0.439E-02 DAV: 7 -0.676407055472E+03 0.46426E-05 -0.40074E-05 5248 0.179E-02 68 F= -.68852547E+03 E0= -.68852547E+03 d E =-.320399E-01 curvature: -5.06 expect dE=-0.397E+00 dE for cont linesearch -0.930E-03 trial: gam= 0.99315 g(F)= 0.772E-01 g(S)= 0.137E-02 ort = 0.113E-01 (trialstep = 0.295E+00) search vector abs. value= 0.780E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676408918324E+03 -0.18582E-02 -0.55243E+00 4224 0.441E+00 0.910E-01 DAV: 2 -0.676417765462E+03 -0.88471E-02 -0.12285E-01 5024 0.650E-01 0.462E-01 DAV: 3 -0.676416450501E+03 0.13150E-02 -0.34161E-03 5536 0.137E-01 0.246E-01 DAV: 4 -0.676416208280E+03 0.24222E-03 -0.16527E-03 5120 0.864E-02 0.738E-02 DAV: 5 -0.676416208933E+03 -0.65351E-06 -0.28627E-04 5696 0.424E-02 0.291E-02 DAV: 6 -0.676416212462E+03 -0.35294E-05 -0.43754E-05 5024 0.133E-02 69 F= -.68854584E+03 E0= -.68854584E+03 d E =-.203693E-01 trial-energy change: -0.020369 1 .order -0.020407 -0.026469 -0.014345 step: 0.6441(harm= 0.6441) dis= 0.02643 next Energy= -688.554366 (dE=-0.289E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676401318069E+03 0.14891E-01 -0.77323E+00 4224 0.522E+00 0.108E+00 DAV: 2 -0.676413613684E+03 -0.12296E-01 -0.17159E-01 5024 0.768E-01 0.546E-01 DAV: 3 -0.676411766035E+03 0.18476E-02 -0.47824E-03 5536 0.161E-01 0.292E-01 DAV: 4 -0.676411417814E+03 0.34822E-03 -0.22962E-03 5152 0.103E-01 0.868E-02 DAV: 5 -0.676411417065E+03 0.74913E-06 -0.40808E-04 5696 0.507E-02 0.348E-02 DAV: 6 -0.676411420552E+03 -0.34876E-05 -0.62696E-05 5024 0.160E-02 70 F= -.68855433E+03 E0= -.68855433E+03 d E =-.288576E-01 curvature: -2.80 expect dE=-0.207E+00 dE for cont linesearch -0.923E-07 trial: gam= 1.19242 g(F)= 0.719E-01 g(S)= 0.214E-02 ort = 0.160E-03 (trialstep = 0.240E+00) search vector abs. value= 0.118E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676409835217E+03 0.15818E-02 -0.56218E+00 4224 0.442E+00 0.660E-01 DAV: 2 -0.676419207204E+03 -0.93720E-02 -0.11710E-01 4960 0.624E-01 0.364E-01 DAV: 3 -0.676418186823E+03 0.10204E-02 -0.24257E-03 5568 0.117E-01 0.209E-01 DAV: 4 -0.676417975564E+03 0.21126E-03 -0.18155E-03 5184 0.912E-02 0.565E-02 DAV: 5 -0.676417966104E+03 0.94600E-05 -0.30431E-04 5248 0.416E-02 0.264E-02 DAV: 6 -0.676417969878E+03 -0.37744E-05 -0.54299E-05 5120 0.136E-02 71 F= -.68856987E+03 E0= -.68856987E+03 d E =-.155369E-01 trial-energy change: -0.015537 1 .order -0.015510 -0.017840 -0.013179 step: 0.9202(harm= 0.9202) dis= 0.04684 next Energy= -688.588467 (dE=-0.341E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676345599310E+03 0.72367E-01 -0.44855E+01 4224 0.125E+01 0.190E+00 DAV: 2 -0.676420479813E+03 -0.74881E-01 -0.94423E-01 4992 0.177E+00 0.102E+00 DAV: 3 -0.676412241162E+03 0.82387E-02 -0.19144E-02 5536 0.335E-01 0.583E-01 DAV: 4 -0.676410566812E+03 0.16743E-02 -0.14684E-02 5184 0.259E-01 0.160E-01 DAV: 5 -0.676410456101E+03 0.11071E-03 -0.24651E-03 5280 0.119E-01 0.742E-02 DAV: 6 -0.676410479157E+03 -0.23056E-04 -0.45767E-04 5120 0.391E-02 0.441E-02 DAV: 7 -0.676410466768E+03 0.12389E-04 -0.57210E-05 5248 0.217E-02 0.208E-02 DAV: 8 -0.676410465966E+03 0.80144E-06 -0.20856E-05 4576 0.116E-02 72 F= -.68858772E+03 E0= -.68858772E+03 d E =-.333943E-01 curvature: -7.34 expect dE=-0.971E+00 dE for cont linesearch -0.467E-04 trial: gam= 1.48640 g(F)= 0.129E+00 g(S)= 0.336E-02 ort =-0.274E-02 (trialstep = 0.163E+00) search vector abs. value= 0.274E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676411475638E+03 -0.10089E-02 -0.64768E+00 4224 0.470E+00 0.716E-01 DAV: 2 -0.676422620620E+03 -0.11145E-01 -0.13680E-01 4992 0.670E-01 0.418E-01 DAV: 3 -0.676421473524E+03 0.11471E-02 -0.27676E-03 5568 0.127E-01 0.254E-01 DAV: 4 -0.676421164523E+03 0.30900E-03 -0.24265E-03 5184 0.105E-01 0.652E-02 DAV: 5 -0.676421153430E+03 0.11093E-04 -0.41799E-04 5280 0.476E-02 0.336E-02 DAV: 6 -0.676421156431E+03 -0.30009E-05 -0.91109E-05 5088 0.175E-02 73 F= -.68860565E+03 E0= -.68860565E+03 d E =-.179279E-01 trial-energy change: -0.017928 1 .order -0.017886 -0.020859 -0.014912 step: 0.5216(harm= 0.5705) dis= 0.04055 next Energy= -688.622558 (dE=-0.348E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676376994896E+03 0.44159E-01 -0.31528E+01 4224 0.104E+01 0.157E+00 DAV: 2 -0.676431539153E+03 -0.54544E-01 -0.66997E-01 4992 0.148E+00 0.928E-01 DAV: 3 -0.676426065567E+03 0.54736E-02 -0.13282E-02 5600 0.277E-01 0.569E-01 DAV: 4 -0.676424552779E+03 0.15128E-02 -0.11861E-02 5184 0.234E-01 0.145E-01 DAV: 5 -0.676424496567E+03 0.56212E-04 -0.20656E-03 5280 0.106E-01 0.749E-02 DAV: 6 -0.676424509713E+03 -0.13146E-04 -0.45410E-04 5120 0.391E-02 0.453E-02 DAV: 7 -0.676424493791E+03 0.15921E-04 -0.54221E-05 5024 0.196E-02 0.259E-02 DAV: 8 -0.676424490541E+03 0.32508E-05 -0.23799E-05 4896 0.110E-02 74 F= -.68862476E+03 E0= -.68862476E+03 d E =-.370370E-01 curvature: -6.01 expect dE=-0.353E+00 dE for cont linesearch -0.476E-03 ZBRENT: extrapolating opt : 0.5903 next Energy= -688.625267 (dE=-0.375E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676420245547E+03 0.42482E-02 -0.11556E+00 4288 0.199E+00 0.304E-01 DAV: 2 -0.676422220500E+03 -0.19750E-02 -0.24346E-02 4992 0.283E-01 0.177E-01 DAV: 3 -0.676422011285E+03 0.20921E-03 -0.49817E-04 5600 0.540E-02 0.106E-01 DAV: 4 -0.676421956526E+03 0.54759E-04 -0.43498E-04 5184 0.445E-02 0.275E-02 DAV: 5 -0.676421954941E+03 0.15849E-05 -0.75184E-05 5312 0.203E-02 75 F= -.68862520E+03 E0= -.68862520E+03 d E =-.374806E-01 curvature: -6.39 expect dE=-0.442E+00 dE for cont linesearch -0.274E-06 trial: gam= 0.40207 g(F)= 0.689E-01 g(S)= 0.338E-03 ort =-0.343E-03 (trialstep = 0.248E+00) search vector abs. value= 0.512E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676427511169E+03 -0.55546E-02 -0.30116E+00 4224 0.325E+00 0.652E-01 DAV: 2 -0.676433050966E+03 -0.55398E-02 -0.67567E-02 5184 0.476E-01 0.306E-01 DAV: 3 -0.676432429046E+03 0.62192E-03 -0.14784E-03 5504 0.907E-02 0.170E-01 DAV: 4 -0.676432291138E+03 0.13791E-03 -0.87667E-04 5024 0.614E-02 0.440E-02 DAV: 5 -0.676432294375E+03 -0.32374E-05 -0.13969E-04 5440 0.279E-02 0.220E-02 DAV: 6 -0.676432294788E+03 -0.41334E-06 -0.19664E-05 4480 0.872E-03 76 F= -.68863815E+03 E0= -.68863815E+03 d E =-.129480E-01 trial-energy change: -0.012948 1 .order -0.012959 -0.017144 -0.008773 step: 0.5083(harm= 0.5083) dis= 0.01728 next Energy= -688.642760 (dE=-0.176E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676429118886E+03 0.31755E-02 -0.33111E+00 4224 0.340E+00 0.681E-01 DAV: 2 -0.676435206532E+03 -0.60876E-02 -0.74360E-02 5184 0.499E-01 0.322E-01 DAV: 3 -0.676434515972E+03 0.69056E-03 -0.16209E-03 5504 0.945E-02 0.178E-01 DAV: 4 -0.676434360634E+03 0.15534E-03 -0.96440E-04 5024 0.645E-02 0.460E-02 DAV: 5 -0.676434364407E+03 -0.37732E-05 -0.15496E-04 5472 0.292E-02 0.233E-02 DAV: 6 -0.676434364750E+03 -0.34246E-06 -0.21438E-05 4544 0.907E-03 77 F= -.68864290E+03 E0= -.68864290E+03 d E =-.176924E-01 curvature: -1.88 expect dE=-0.108E+00 dE for cont linesearch -0.190E-05 trial: gam= 0.82248 g(F)= 0.573E-01 g(S)= 0.480E-04 ort = 0.718E-03 (trialstep = 0.300E+00) search vector abs. value= 0.405E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676441553005E+03 -0.71886E-02 -0.31317E+00 4224 0.332E+00 0.472E-01 DAV: 2 -0.676447130117E+03 -0.55771E-02 -0.65819E-02 5120 0.464E-01 0.259E-01 DAV: 3 -0.676446593685E+03 0.53643E-03 -0.13176E-03 5504 0.872E-02 0.154E-01 DAV: 4 -0.676446470869E+03 0.12282E-03 -0.10348E-03 5024 0.696E-02 0.438E-02 DAV: 5 -0.676446468503E+03 0.23658E-05 -0.16831E-04 5280 0.309E-02 0.211E-02 DAV: 6 -0.676446468872E+03 -0.36887E-06 -0.35675E-05 4960 0.110E-02 78 F= -.68865732E+03 E0= -.68865732E+03 d E =-.144213E-01 trial-energy change: -0.014421 1 .order -0.014377 -0.017390 -0.011364 step: 0.8064(harm= 0.8663) dis= 0.02515 next Energy= -688.667111 (dE=-0.242E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676439362215E+03 0.71063E-02 -0.88974E+00 4224 0.559E+00 0.799E-01 DAV: 2 -0.676455199283E+03 -0.15837E-01 -0.18699E-01 5120 0.782E-01 0.437E-01 DAV: 3 -0.676453661044E+03 0.15382E-02 -0.37675E-03 5504 0.148E-01 0.257E-01 DAV: 4 -0.676453315718E+03 0.34533E-03 -0.29140E-03 5024 0.117E-01 0.736E-02 DAV: 5 -0.676453309663E+03 0.60555E-05 -0.47952E-04 5280 0.522E-02 0.353E-02 DAV: 6 -0.676453310609E+03 -0.94587E-06 -0.10010E-04 5056 0.185E-02 0.225E-02 DAV: 7 -0.676453306615E+03 0.39934E-05 -0.68860E-06 3680 0.818E-03 79 F= -.68866794E+03 E0= -.68866794E+03 d E =-.250486E-01 curvature: -2.99 expect dE=-0.108E+00 dE for cont linesearch -0.104E-03 trial: gam= 0.60375 g(F)= 0.359E-01 g(S)= 0.233E-03 ort = 0.375E-02 (trialstep = 0.401E+00) search vector abs. value= 0.188E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676454642137E+03 -0.13315E-02 -0.27480E+00 4224 0.313E+00 0.509E-01 DAV: 2 -0.676459713460E+03 -0.50713E-02 -0.59718E-02 5152 0.446E-01 0.288E-01 DAV: 3 -0.676459199889E+03 0.51357E-03 -0.16060E-03 5568 0.937E-02 0.166E-01 DAV: 4 -0.676459104170E+03 0.95719E-04 -0.69887E-04 4992 0.559E-02 0.498E-02 DAV: 5 -0.676459111914E+03 -0.77449E-05 -0.11895E-04 5440 0.251E-02 0.175E-02 DAV: 6 -0.676459112465E+03 -0.55037E-06 -0.16102E-05 4320 0.844E-03 80 F= -.68867775E+03 E0= -.68867775E+03 d E =-.980371E-02 trial-energy change: -0.009804 1 .order -0.009777 -0.015412 -0.004142 step: 0.5490(harm= 0.5490) dis= 0.01173 next Energy= -688.678483 (dE=-0.105E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676457797122E+03 0.13148E-02 -0.37173E-01 4224 0.115E+00 0.187E-01 DAV: 2 -0.676458491765E+03 -0.69464E-03 -0.81297E-03 5152 0.165E-01 0.106E-01 DAV: 3 -0.676458422895E+03 0.68870E-04 -0.21469E-04 5568 0.343E-02 0.618E-02 DAV: 4 -0.676458410020E+03 0.12875E-04 -0.95272E-05 4992 0.207E-02 0.184E-02 DAV: 5 -0.676458410998E+03 -0.97748E-06 -0.15023E-05 4224 0.936E-03 81 F= -.68867851E+03 E0= -.68867851E+03 d E =-.105664E-01 curvature: -1.35 expect dE=-0.367E-01 dE for cont linesearch -0.784E-07 trial: gam= 0.83460 g(F)= 0.271E-01 g(S)= 0.181E-03 ort =-0.105E-03 (trialstep = 0.431E+00) search vector abs. value= 0.158E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676461071351E+03 -0.26613E-02 -0.26032E+00 4224 0.305E+00 0.465E-01 DAV: 2 -0.676466076985E+03 -0.50056E-02 -0.55805E-02 4992 0.429E-01 0.222E-01 DAV: 3 -0.676465757703E+03 0.31928E-03 -0.10200E-03 5568 0.728E-02 0.131E-01 DAV: 4 -0.676465700771E+03 0.56932E-04 -0.73679E-04 5152 0.588E-02 0.413E-02 DAV: 5 -0.676465701447E+03 -0.67594E-06 -0.13101E-04 5472 0.272E-02 0.186E-02 DAV: 6 -0.676465703729E+03 -0.22812E-05 -0.22822E-05 4800 0.860E-03 82 F= -.68868863E+03 E0= -.68868863E+03 d E =-.101182E-01 trial-energy change: -0.010118 1 .order -0.010082 -0.011727 -0.008437 step: 1.5359(harm= 1.5359) dis= 0.03001 next Energy= -688.699409 (dE=-0.209E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676439077764E+03 0.26624E-01 -0.17099E+01 4224 0.783E+00 0.119E+00 DAV: 2 -0.676472118043E+03 -0.33040E-01 -0.36869E-01 4992 0.110E+00 0.574E-01 DAV: 3 -0.676470003043E+03 0.21150E-02 -0.67199E-03 5568 0.187E-01 0.343E-01 DAV: 4 -0.676469608741E+03 0.39430E-03 -0.49410E-03 5152 0.152E-01 0.109E-01 DAV: 5 -0.676469607836E+03 0.90463E-06 -0.88525E-04 5472 0.711E-02 0.483E-02 DAV: 6 -0.676469622463E+03 -0.14627E-04 -0.15852E-04 5088 0.226E-02 0.305E-02 DAV: 7 -0.676469616485E+03 0.59783E-05 -0.12964E-05 3616 0.103E-02 83 F= -.68869975E+03 E0= -.68869975E+03 d E =-.212405E-01 curvature: -4.46 expect dE=-0.456E+00 dE for cont linesearch -0.309E-05 trial: gam= 3.53320 g(F)= 0.100E+00 g(S)= 0.169E-02 ort = 0.331E-03 (trialstep = 0.496E-01) search vector abs. value= 0.208E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676472378122E+03 -0.27557E-02 -0.44770E-01 4288 0.126E+00 0.181E-01 DAV: 2 -0.676473223118E+03 -0.84500E-03 -0.96205E-03 4992 0.178E-01 0.894E-02 DAV: 3 -0.676473164225E+03 0.58893E-04 -0.17895E-04 5568 0.312E-02 0.524E-02 DAV: 4 -0.676473152487E+03 0.11738E-04 -0.13168E-04 5184 0.249E-02 0.171E-02 DAV: 5 -0.676473153274E+03 -0.78743E-06 -0.22225E-05 4480 0.114E-02 84 F= -.68870471E+03 E0= -.68870471E+03 d E =-.496224E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.004962 1 .order -0.004953 -0.005126 -0.004781 step: 0.1984(harm= 0.7370) dis= 0.01385 next Energy= -688.737830 (dE=-0.381E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676474624913E+03 -0.14724E-02 -0.40131E+00 4224 0.378E+00 0.542E-01 DAV: 2 -0.676482169378E+03 -0.75445E-02 -0.85710E-02 4992 0.532E-01 0.269E-01 DAV: 3 -0.676481643323E+03 0.52605E-03 -0.15522E-03 5568 0.929E-02 0.157E-01 DAV: 4 -0.676481541683E+03 0.10164E-03 -0.11669E-03 5184 0.736E-02 0.506E-02 DAV: 5 -0.676481546328E+03 -0.46445E-05 -0.21106E-04 5344 0.348E-02 0.220E-02 DAV: 6 -0.676481550437E+03 -0.41092E-05 -0.31608E-05 5120 0.103E-02 85 F= -.68871737E+03 E0= -.68871737E+03 d E =-.176185E-01 curvature: -2.86 expect dE=-0.163E+00 dE for cont linesearch -0.740E-02 ZBRENT: increasing intervall opt : 0.4960 next Energy= -688.732333 (dE=-0.326E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676460676710E+03 0.20870E-01 -0.16049E+01 4224 0.756E+00 0.108E+00 DAV: 2 -0.676490935571E+03 -0.30259E-01 -0.34462E-01 4992 0.107E+00 0.538E-01 DAV: 3 -0.676488809708E+03 0.21259E-02 -0.62105E-03 5568 0.186E-01 0.316E-01 DAV: 4 -0.676488389444E+03 0.42026E-03 -0.47443E-03 5184 0.148E-01 0.102E-01 DAV: 5 -0.676488403460E+03 -0.14016E-04 -0.85595E-04 5344 0.701E-02 0.443E-02 DAV: 6 -0.676488419497E+03 -0.16037E-04 -0.13110E-04 5280 0.210E-02 0.254E-02 DAV: 7 -0.676488414959E+03 0.45381E-05 -0.13171E-05 3456 0.102E-02 86 F= -.68873267E+03 E0= -.68873267E+03 d E =-.329153E-01 curvature: -5.79 expect dE=-0.291E+00 dE for cont linesearch -0.227E-02 ZBRENT: increasing intervall opt : 1.0912 next Energy= -688.722988 (dE=-0.232E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676350451893E+03 0.13797E+00 -0.64062E+01 4224 0.151E+01 0.218E+00 DAV: 2 -0.676472364882E+03 -0.12191E+00 -0.13955E+00 4992 0.214E+00 0.108E+00 DAV: 3 -0.676463711863E+03 0.86530E-02 -0.25072E-02 5568 0.375E-01 0.639E-01 DAV: 4 -0.676461977994E+03 0.17339E-02 -0.19707E-02 5184 0.302E-01 0.211E-01 DAV: 5 -0.676462004391E+03 -0.26397E-04 -0.35068E-03 5280 0.143E-01 0.908E-02 DAV: 6 -0.676462074519E+03 -0.70128E-04 -0.57733E-04 5280 0.441E-02 0.515E-02 DAV: 7 -0.676462056246E+03 0.18274E-04 -0.62139E-05 4960 0.209E-02 0.246E-02 DAV: 8 -0.676462057175E+03 -0.92923E-06 -0.30595E-05 4896 0.118E-02 87 F= -.68872278E+03 E0= -.68872278E+03 d E =-.230268E-01 curvature: 24.72 expect dE= 0.615E+01 dE for cont linesearch 0.454E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6840 next Energy= -688.735350 (dE=-0.356E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676434447254E+03 0.27609E-01 -0.30004E+01 4224 0.104E+01 0.150E+00 DAV: 2 -0.676490673312E+03 -0.56226E-01 -0.63770E-01 4992 0.145E+00 0.737E-01 DAV: 3 -0.676486660451E+03 0.40129E-02 -0.11889E-02 5568 0.254E-01 0.429E-01 DAV: 4 -0.676485853036E+03 0.80742E-03 -0.85299E-03 5184 0.198E-01 0.142E-01 DAV: 5 -0.676485878075E+03 -0.25040E-04 -0.14872E-03 5248 0.931E-02 0.622E-02 DAV: 6 -0.676485907466E+03 -0.29391E-04 -0.25193E-04 5280 0.296E-02 0.342E-02 DAV: 7 -0.676485898593E+03 0.88733E-05 -0.29581E-05 4672 0.144E-02 88 F= -.68873541E+03 E0= -.68873541E+03 d E =-.356571E-01 curvature: -1.46 expect dE=-0.122E+00 dE for cont linesearch -0.171E-08 trial: gam= 0.85794 g(F)= 0.806E-01 g(S)= 0.279E-02 ort =-0.494E-04 (trialstep = 0.176E+00) search vector abs. value= 0.161E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676483707800E+03 0.21997E-02 -0.39788E+00 4224 0.377E+00 0.543E-01 DAV: 2 -0.676490878632E+03 -0.71708E-02 -0.84662E-02 4992 0.528E-01 0.297E-01 DAV: 3 -0.676490348899E+03 0.52973E-03 -0.17137E-03 5568 0.952E-02 0.174E-01 DAV: 4 -0.676490268710E+03 0.80189E-04 -0.13140E-03 5088 0.798E-02 0.521E-02 DAV: 5 -0.676490263602E+03 0.51080E-05 -0.22927E-04 5376 0.358E-02 0.261E-02 DAV: 6 -0.676490267175E+03 -0.35731E-05 -0.55759E-05 5024 0.139E-02 89 F= -.68874836E+03 E0= -.68874836E+03 d E =-.129491E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.012949 1 .order -0.012915 -0.014711 -0.011119 step: 0.7060(harm= 0.7229) dis= 0.04194 next Energy= -688.765537 (dE=-0.301E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676421406997E+03 0.68857E-01 -0.35818E+01 4224 0.113E+01 0.168E+00 DAV: 2 -0.676486502943E+03 -0.65096E-01 -0.77401E-01 4992 0.159E+00 0.884E-01 DAV: 3 -0.676481669098E+03 0.48338E-02 -0.15752E-02 5568 0.292E-01 0.506E-01 DAV: 4 -0.676480989908E+03 0.67919E-03 -0.11780E-02 5152 0.238E-01 0.157E-01 DAV: 5 -0.676480927752E+03 0.62156E-04 -0.20470E-03 5280 0.106E-01 0.776E-02 DAV: 6 -0.676480949908E+03 -0.22156E-04 -0.48676E-04 5088 0.408E-02 0.446E-02 DAV: 7 -0.676480940478E+03 0.94300E-05 -0.45656E-05 5344 0.185E-02 90 F= -.68876472E+03 E0= -.68876472E+03 d E =-.293136E-01 curvature: -6.99 expect dE=-0.685E+00 dE for cont linesearch -0.136E-04 trial: gam= 1.11223 g(F)= 0.939E-01 g(S)= 0.399E-02 ort =-0.177E-02 (trialstep = 0.218E+00) search vector abs. value= 0.209E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676475510135E+03 0.54398E-02 -0.71678E+00 4224 0.507E+00 0.825E-01 DAV: 2 -0.676487833676E+03 -0.12324E-01 -0.15545E-01 5024 0.715E-01 0.391E-01 DAV: 3 -0.676486662985E+03 0.11707E-02 -0.36314E-03 5536 0.139E-01 0.225E-01 DAV: 4 -0.676486455281E+03 0.20770E-03 -0.23081E-03 5184 0.101E-01 0.802E-02 DAV: 5 -0.676486449432E+03 0.58486E-05 -0.37293E-04 5504 0.491E-02 0.327E-02 DAV: 6 -0.676486461949E+03 -0.12517E-04 -0.76131E-05 5312 0.165E-02 0.219E-02 DAV: 7 -0.676486461749E+03 0.19993E-06 -0.45997E-06 3200 0.635E-03 91 F= -.68878206E+03 E0= -.68878206E+03 d E =-.173385E-01 trial-energy change: -0.017338 1 .order -0.017403 -0.020913 -0.013892 step: 0.7495(harm= 0.6494) dis= 0.05289 next Energy= -688.798067 (dE=-0.333E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676406186159E+03 0.80276E-01 -0.42552E+01 4224 0.124E+01 0.204E+00 DAV: 2 -0.676479872899E+03 -0.73687E-01 -0.93650E-01 5024 0.175E+00 0.957E-01 DAV: 3 -0.676472825882E+03 0.70470E-02 -0.21448E-02 5536 0.338E-01 0.553E-01 DAV: 4 -0.676471535820E+03 0.12901E-02 -0.14030E-02 5184 0.249E-01 0.196E-01 DAV: 5 -0.676471475775E+03 0.60045E-04 -0.22787E-03 5504 0.121E-01 0.802E-02 DAV: 6 -0.676471540859E+03 -0.65084E-04 -0.44667E-04 5312 0.398E-02 0.535E-02 DAV: 7 -0.676471536858E+03 0.40008E-05 -0.32538E-05 4736 0.156E-02 92 F= -.68879592E+03 E0= -.68879592E+03 d E =-.312011E-01 curvature: -6.69 expect dE=-0.657E+00 dE for cont linesearch -0.456E-03 trial: gam= 0.96470 g(F)= 0.948E-01 g(S)= 0.340E-02 ort =-0.119E-01 (trialstep = 0.324E+00) search vector abs. value= 0.202E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676454568565E+03 0.16972E-01 -0.16269E+01 4224 0.759E+00 0.124E+00 DAV: 2 -0.676482914528E+03 -0.28346E-01 -0.34522E-01 5120 0.106E+00 0.632E-01 DAV: 3 -0.676480320450E+03 0.25941E-02 -0.72268E-03 5568 0.196E-01 0.376E-01 DAV: 4 -0.676479823340E+03 0.49711E-03 -0.61060E-03 5184 0.169E-01 0.105E-01 DAV: 5 -0.676479793719E+03 0.29622E-04 -0.99969E-04 5216 0.740E-02 0.580E-02 DAV: 6 -0.676479795049E+03 -0.13300E-05 -0.29385E-04 5088 0.317E-02 0.340E-02 DAV: 7 -0.676479787444E+03 0.76045E-05 -0.28280E-05 4576 0.151E-02 93 F= -.68881404E+03 E0= -.68881404E+03 d E =-.181204E-01 trial-energy change: -0.018120 1 .order -0.018136 -0.028108 -0.008164 step: 0.4571(harm= 0.4571) dis= 0.03399 next Energy= -688.815730 (dE=-0.198E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676473236078E+03 0.65590E-02 -0.27265E+00 4288 0.311E+00 0.509E-01 DAV: 2 -0.676477947905E+03 -0.47118E-02 -0.57420E-02 5120 0.435E-01 0.255E-01 DAV: 3 -0.676477508702E+03 0.43920E-03 -0.12085E-03 5568 0.801E-02 0.149E-01 DAV: 4 -0.676477427135E+03 0.81567E-04 -0.98559E-04 5184 0.679E-02 0.418E-02 DAV: 5 -0.676477423925E+03 0.32107E-05 -0.15908E-04 5216 0.295E-02 0.232E-02 DAV: 6 -0.676477424266E+03 -0.34184E-06 -0.46203E-05 4928 0.126E-02 94 F= -.68881570E+03 E0= -.68881570E+03 d E =-.197761E-01 curvature: -5.33 expect dE=-0.315E+00 dE for cont linesearch -0.127E-08 trial: gam= 0.43009 g(F)= 0.575E-01 g(S)= 0.157E-02 ort = 0.219E-04 (trialstep = 0.351E+00) search vector abs. value= 0.433E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676486306865E+03 -0.88829E-02 -0.32394E+00 4288 0.340E+00 0.541E-01 DAV: 2 -0.676491886175E+03 -0.55793E-02 -0.69030E-02 5152 0.486E-01 0.298E-01 DAV: 3 -0.676491312482E+03 0.57369E-03 -0.16841E-03 5472 0.983E-02 0.170E-01 DAV: 4 -0.676491185356E+03 0.12713E-03 -0.92398E-04 5248 0.656E-02 0.464E-02 DAV: 5 -0.676491184310E+03 0.10464E-05 -0.15278E-04 5376 0.313E-02 0.205E-02 DAV: 6 -0.676491184899E+03 -0.58929E-06 -0.27022E-05 4576 0.104E-02 95 F= -.68883355E+03 E0= -.68883355E+03 d E =-.178471E-01 trial-energy change: -0.017847 1 .order -0.017818 -0.020716 -0.014919 step: 1.2539(harm= 1.2539) dis= 0.04856 next Energy= -688.852716 (dE=-0.370E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676467022762E+03 0.24162E-01 -0.21440E+01 4224 0.876E+00 0.139E+00 DAV: 2 -0.676504199517E+03 -0.37177E-01 -0.46070E-01 5120 0.125E+00 0.772E-01 DAV: 3 -0.676500364039E+03 0.38355E-02 -0.11325E-02 5472 0.256E-01 0.447E-01 DAV: 4 -0.676499457897E+03 0.90614E-03 -0.63877E-03 5280 0.173E-01 0.123E-01 DAV: 5 -0.676499439475E+03 0.18422E-04 -0.10801E-03 5440 0.832E-02 0.535E-02 DAV: 6 -0.676499444298E+03 -0.48225E-05 -0.19203E-04 5248 0.271E-02 0.361E-02 DAV: 7 -0.676499431883E+03 0.12415E-04 -0.24374E-05 4672 0.135E-02 0.184E-02 DAV: 8 -0.676499425225E+03 0.66572E-05 -0.15033E-05 3744 0.127E-02 96 F= -.68885214E+03 E0= -.68885214E+03 d E =-.364429E-01 curvature: -4.60 expect dE=-0.659E+00 dE for cont linesearch -0.366E-04 trial: gam= 2.52372 g(F)= 0.142E+00 g(S)= 0.122E-02 ort =-0.186E-02 (trialstep = 0.796E-01) search vector abs. value= 0.289E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676505780865E+03 -0.63490E-02 -0.10610E+00 4288 0.195E+00 0.318E-01 DAV: 2 -0.676507463921E+03 -0.16831E-02 -0.21455E-02 5184 0.270E-01 0.157E-01 DAV: 3 -0.676507244808E+03 0.21911E-03 -0.48361E-04 5504 0.551E-02 0.889E-02 DAV: 4 -0.676507197996E+03 0.46812E-04 -0.34029E-04 5184 0.413E-02 0.232E-02 DAV: 5 -0.676507198159E+03 -0.16299E-06 -0.55827E-05 5248 0.180E-02 97 F= -.68886246E+03 E0= -.68886246E+03 d E =-.103185E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.010318 1 .order -0.010344 -0.011034 -0.009655 step: 0.3183(harm= 0.6365) dis= 0.03303 next Energy= -688.896270 (dE=-0.441E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676508926749E+03 -0.17288E-02 -0.95450E+00 4224 0.584E+00 0.966E-01 DAV: 2 -0.676524231656E+03 -0.15305E-01 -0.19450E-01 5184 0.812E-01 0.469E-01 DAV: 3 -0.676522292507E+03 0.19391E-02 -0.43151E-03 5504 0.166E-01 0.264E-01 DAV: 4 -0.676521903390E+03 0.38912E-03 -0.30590E-03 5184 0.123E-01 0.692E-02 DAV: 5 -0.676521902249E+03 0.11415E-05 -0.48937E-04 5248 0.531E-02 0.376E-02 DAV: 6 -0.676521902918E+03 -0.66977E-06 -0.90272E-05 5184 0.179E-02 98 F= -.68888463E+03 E0= -.68888463E+03 d E =-.324886E-01 curvature: -4.47 expect dE=-0.317E+00 dE for cont linesearch -0.651E-02 ZBRENT: increasing intervall opt : 0.7958 next Energy= -688.888667 (dE=-0.365E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676457967091E+03 0.63935E-01 -0.38150E+01 4224 0.117E+01 0.195E+00 DAV: 2 -0.676519639700E+03 -0.61673E-01 -0.78760E-01 5184 0.163E+00 0.940E-01 DAV: 3 -0.676511685957E+03 0.79537E-02 -0.17384E-02 5536 0.335E-01 0.530E-01 DAV: 4 -0.676510120732E+03 0.15652E-02 -0.12512E-02 5184 0.249E-01 0.140E-01 DAV: 5 -0.676510106891E+03 0.13841E-04 -0.19781E-03 5248 0.107E-01 0.750E-02 DAV: 6 -0.676510108959E+03 -0.20676E-05 -0.36360E-04 5152 0.359E-02 0.482E-02 DAV: 7 -0.676510092045E+03 0.16914E-04 -0.40110E-05 5120 0.195E-02 0.265E-02 DAV: 8 -0.676510081567E+03 0.10478E-04 -0.29874E-05 5184 0.194E-02 0.729E-03 DAV: 9 -0.676510079988E+03 0.15796E-05 -0.18122E-05 4672 0.102E-02 99 F= -.68888686E+03 E0= -.68888686E+03 d E =-.347171E-01 curvature: -2.77 expect dE=-0.485E+00 dE for cont linesearch -0.330E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5691 next Energy= -688.893504 (dE=-0.414E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676511386245E+03 -0.13047E-02 -0.86032E+00 4224 0.555E+00 0.917E-01 DAV: 2 -0.676525042747E+03 -0.13657E-01 -0.17410E-01 5184 0.770E-01 0.449E-01 DAV: 3 -0.676523274231E+03 0.17685E-02 -0.39267E-03 5504 0.155E-01 0.256E-01 DAV: 4 -0.676522913449E+03 0.36078E-03 -0.26336E-03 5184 0.113E-01 0.678E-02 DAV: 5 -0.676522915181E+03 -0.17322E-05 -0.40872E-04 5248 0.488E-02 0.350E-02 DAV: 6 -0.676522915266E+03 -0.85704E-07 -0.73761E-05 5184 0.162E-02 100 F= -.68889317E+03 E0= -.68889317E+03 d E =-.410314E-01 curvature: -5.59 expect dE=-0.515E+00 dE for cont linesearch -0.128E-04 trial: gam= 0.41678 g(F)= 0.897E-01 g(S)= 0.255E-02 ort = 0.258E-02 (trialstep = 0.177E+00) search vector abs. value= 0.597E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676532022268E+03 -0.91071E-02 -0.11150E+00 4288 0.199E+00 0.377E-01 DAV: 2 -0.676533997880E+03 -0.19756E-02 -0.24893E-02 5312 0.294E-01 0.188E-01 DAV: 3 -0.676533759583E+03 0.23830E-03 -0.72977E-04 5408 0.601E-02 0.101E-01 DAV: 4 -0.676533718224E+03 0.41358E-04 -0.28737E-04 5216 0.374E-02 0.297E-02 DAV: 5 -0.676533722588E+03 -0.43644E-05 -0.55635E-05 5152 0.167E-02 101 F= -.68890728E+03 E0= -.68890728E+03 d E =-.141019E-01 trial-energy change: -0.014102 1 .order -0.014140 -0.016559 -0.011721 step: 0.6075(harm= 0.6075) dis= 0.02966 next Energy= -688.921514 (dE=-0.283E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676530364642E+03 0.33536E-02 -0.65495E+00 4224 0.482E+00 0.921E-01 DAV: 2 -0.676542096665E+03 -0.11732E-01 -0.14695E-01 5312 0.713E-01 0.453E-01 DAV: 3 -0.676540782247E+03 0.13144E-02 -0.41410E-03 5408 0.144E-01 0.242E-01 DAV: 4 -0.676540562448E+03 0.21980E-03 -0.16987E-03 5216 0.919E-02 0.697E-02 DAV: 5 -0.676540585961E+03 -0.23513E-04 -0.33769E-04 5408 0.412E-02 0.301E-02 DAV: 6 -0.676540585732E+03 0.22859E-06 -0.38923E-05 4992 0.129E-02 102 F= -.68892192E+03 E0= -.68892192E+03 d E =-.287450E-01 curvature: -1.94 expect dE=-0.153E+00 dE for cont linesearch -0.226E-04 trial: gam= 0.86744 g(F)= 0.778E-01 g(S)= 0.965E-03 ort = 0.264E-02 (trialstep = 0.264E+00) search vector abs. value= 0.532E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676555231883E+03 -0.14646E-01 -0.19506E+00 4288 0.262E+00 0.417E-01 DAV: 2 -0.676558530218E+03 -0.32983E-02 -0.40916E-02 5184 0.383E-01 0.217E-01 DAV: 3 -0.676558245191E+03 0.28503E-03 -0.11108E-03 5440 0.759E-02 0.125E-01 DAV: 4 -0.676558216356E+03 0.28834E-04 -0.65018E-04 5248 0.532E-02 0.412E-02 DAV: 5 -0.676558215232E+03 0.11244E-05 -0.10791E-04 5792 0.265E-02 0.168E-02 DAV: 6 -0.676558217486E+03 -0.22541E-05 -0.18678E-05 4640 0.793E-03 103 F= -.68894106E+03 E0= -.68894106E+03 d E =-.191406E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.019141 1 .order -0.019103 -0.021368 -0.016839 step: 1.0540(harm= 1.2433) dis= 0.05236 next Energy= -688.972331 (dE=-0.504E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676557293307E+03 0.92192E-03 -0.17520E+01 4224 0.786E+00 0.125E+00 DAV: 2 -0.676586974128E+03 -0.29681E-01 -0.36894E-01 5184 0.115E+00 0.651E-01 DAV: 3 -0.676584313756E+03 0.26604E-02 -0.99533E-03 5440 0.229E-01 0.376E-01 DAV: 4 -0.676584024953E+03 0.28880E-03 -0.59487E-03 5248 0.161E-01 0.123E-01 DAV: 5 -0.676584005188E+03 0.19765E-04 -0.97962E-04 5728 0.803E-02 0.507E-02 DAV: 6 -0.676584024653E+03 -0.19465E-04 -0.18069E-04 5376 0.250E-02 0.396E-02 DAV: 7 -0.676584019249E+03 0.54049E-05 -0.16151E-05 3968 0.117E-02 104 F= -.68897053E+03 E0= -.68897053E+03 d E =-.486117E-01 curvature: -3.93 expect dE=-0.362E+00 dE for cont linesearch -0.676E-03 trial: gam= 1.11458 g(F)= 0.913E-01 g(S)= 0.779E-03 ort = 0.957E-02 (trialstep = 0.290E+00) search vector abs. value= 0.775E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676599728761E+03 -0.15704E-01 -0.32562E+00 4288 0.344E+00 0.820E-01 DAV: 2 -0.676605943715E+03 -0.62150E-02 -0.78702E-02 5376 0.530E-01 0.343E-01 DAV: 3 -0.676605298712E+03 0.64500E-03 -0.26968E-03 5568 0.119E-01 0.173E-01 DAV: 4 -0.676605200310E+03 0.98402E-04 -0.85243E-04 5248 0.630E-02 0.595E-02 DAV: 5 -0.676605199843E+03 0.46710E-06 -0.14096E-04 5696 0.305E-02 0.232E-02 DAV: 6 -0.676605199302E+03 0.54066E-06 -0.27359E-05 4672 0.110E-02 105 F= -.68899106E+03 E0= -.68899106E+03 d E =-.205245E-01 trial-energy change: -0.020524 1 .order -0.020475 -0.029763 -0.011187 step: 0.4598(harm= 0.4641) dis= 0.02714 next Energy= -688.994350 (dE=-0.238E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676607095125E+03 -0.18953E-02 -0.11224E+00 4416 0.202E+00 0.482E-01 DAV: 2 -0.676609248833E+03 -0.21537E-02 -0.27186E-02 5376 0.311E-01 0.200E-01 DAV: 3 -0.676609028003E+03 0.22083E-03 -0.93077E-04 5568 0.702E-02 0.995E-02 DAV: 4 -0.676608994333E+03 0.33670E-04 -0.29142E-04 5248 0.370E-02 0.344E-02 DAV: 5 -0.676608993139E+03 0.11933E-05 -0.48105E-05 5376 0.180E-02 106 F= -.68899439E+03 E0= -.68899439E+03 d E =-.238548E-01 curvature: -1.75 expect dE=-0.915E-01 dE for cont linesearch -0.954E-06 trial: gam= 0.69849 g(F)= 0.487E-01 g(S)= 0.366E-02 ort = 0.650E-03 (trialstep = 0.324E+00) search vector abs. value= 0.431E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676621008290E+03 -0.12014E-01 -0.29609E+00 4224 0.323E+00 0.611E-01 DAV: 2 -0.676626355287E+03 -0.53470E-02 -0.62414E-02 5280 0.462E-01 0.239E-01 DAV: 3 -0.676626039464E+03 0.31582E-03 -0.13520E-03 5504 0.806E-02 0.133E-01 DAV: 4 -0.676626021700E+03 0.17764E-04 -0.70799E-04 5184 0.581E-02 0.385E-02 DAV: 5 -0.676626032521E+03 -0.10821E-04 -0.10804E-04 5120 0.233E-02 0.213E-02 DAV: 6 -0.676626032991E+03 -0.46907E-06 -0.20728E-05 4416 0.911E-03 107 F= -.68900843E+03 E0= -.68900843E+03 d E =-.140438E-01 trial-energy change: -0.014044 1 .order -0.014008 -0.017093 -0.010924 step: 0.8970(harm= 0.8970) dis= 0.03917 next Energy= -689.018066 (dE=-0.237E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676625751556E+03 0.28097E-03 -0.92738E+00 4224 0.572E+00 0.108E+00 DAV: 2 -0.676642520206E+03 -0.16769E-01 -0.19495E-01 5280 0.818E-01 0.425E-01 DAV: 3 -0.676641508089E+03 0.10121E-02 -0.42188E-03 5504 0.142E-01 0.235E-01 DAV: 4 -0.676641451299E+03 0.56790E-04 -0.22008E-03 5184 0.103E-01 0.685E-02 DAV: 5 -0.676641488443E+03 -0.37144E-04 -0.33614E-04 5120 0.410E-02 0.375E-02 DAV: 6 -0.676641491671E+03 -0.32276E-05 -0.64575E-05 5248 0.158E-02 108 F= -.68901839E+03 E0= -.68901839E+03 d E =-.240006E-01 curvature: -3.66 expect dE=-0.287E+00 dE for cont linesearch -0.343E-05 trial: gam= 1.30891 g(F)= 0.776E-01 g(S)= 0.860E-03 ort = 0.636E-03 (trialstep = 0.231E+00) search vector abs. value= 0.819E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676656151922E+03 -0.14663E-01 -0.29014E+00 4288 0.319E+00 0.482E-01 DAV: 2 -0.676661339266E+03 -0.51873E-02 -0.60782E-02 5184 0.459E-01 0.241E-01 DAV: 3 -0.676661006106E+03 0.33316E-03 -0.12991E-03 5504 0.811E-02 0.136E-01 DAV: 4 -0.676660952214E+03 0.53892E-04 -0.70212E-04 5216 0.579E-02 0.451E-02 DAV: 5 -0.676660953912E+03 -0.16980E-05 -0.12698E-04 5536 0.295E-02 0.196E-02 DAV: 6 -0.676660952508E+03 0.14040E-05 -0.25081E-05 4736 0.106E-02 109 F= -.68903269E+03 E0= -.68903269E+03 d E =-.143060E-01 trial-energy change: -0.014306 1 .order -0.014238 -0.018309 -0.010166 step: 0.4911(harm= 0.5190) dis= 0.02958 next Energy= -689.038522 (dE=-0.201E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676667118161E+03 -0.61642E-02 -0.36849E+00 4288 0.359E+00 0.543E-01 DAV: 2 -0.676673664489E+03 -0.65463E-02 -0.77064E-02 5184 0.517E-01 0.273E-01 DAV: 3 -0.676673212462E+03 0.45203E-03 -0.16589E-03 5504 0.919E-02 0.154E-01 DAV: 4 -0.676673127889E+03 0.84573E-04 -0.90440E-04 5216 0.658E-02 0.513E-02 DAV: 5 -0.676673127121E+03 0.76832E-06 -0.16501E-04 5536 0.341E-02 0.223E-02 DAV: 6 -0.676673124718E+03 0.24029E-05 -0.34593E-05 5184 0.125E-02 110 F= -.68903900E+03 E0= -.68903900E+03 d E =-.206116E-01 curvature: -2.65 expect dE=-0.849E-01 dE for cont linesearch -0.509E-04 trial: gam= 0.36805 g(F)= 0.313E-01 g(S)= 0.647E-03 ort = 0.396E-02 (trialstep = 0.283E+00) search vector abs. value= 0.146E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676680595746E+03 -0.74686E-02 -0.76110E-01 4352 0.161E+00 0.351E-01 DAV: 2 -0.676682197951E+03 -0.16022E-02 -0.18302E-02 5312 0.244E-01 0.176E-01 DAV: 3 -0.676682094628E+03 0.10332E-03 -0.40552E-04 5504 0.450E-02 0.968E-02 DAV: 4 -0.676682080378E+03 0.14250E-04 -0.20551E-04 5216 0.286E-02 0.262E-02 DAV: 5 -0.676682078943E+03 0.14353E-05 -0.38401E-05 4960 0.168E-02 111 F= -.68904657E+03 E0= -.68904657E+03 d E =-.756840E-02 trial-energy change: -0.007568 1 .order -0.007564 -0.009457 -0.005672 step: 0.7068(harm= 0.7068) dis= 0.01690 next Energy= -689.050812 (dE=-0.118E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676685023456E+03 -0.29431E-02 -0.17058E+00 4288 0.241E+00 0.524E-01 DAV: 2 -0.676688598512E+03 -0.35751E-02 -0.40974E-02 5312 0.365E-01 0.263E-01 DAV: 3 -0.676688360876E+03 0.23764E-03 -0.90996E-04 5504 0.678E-02 0.145E-01 DAV: 4 -0.676688321501E+03 0.39375E-04 -0.45737E-04 5216 0.435E-02 0.386E-02 DAV: 5 -0.676688317326E+03 0.41754E-05 -0.92586E-05 5728 0.265E-02 112 F= -.68905071E+03 E0= -.68905071E+03 d E =-.117095E-01 curvature: -1.54 expect dE=-0.759E-01 dE for cont linesearch -0.155E-05 trial: gam= 1.61332 g(F)= 0.492E-01 g(S)= 0.555E-04 ort =-0.383E-03 (trialstep = 0.125E+00) search vector abs. value= 0.428E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676693558238E+03 -0.52367E-02 -0.56279E-01 4352 0.138E+00 0.215E-01 DAV: 2 -0.676694627780E+03 -0.10695E-02 -0.12043E-02 5184 0.197E-01 0.932E-02 DAV: 3 -0.676694570298E+03 0.57482E-04 -0.21713E-04 5440 0.322E-02 0.562E-02 DAV: 4 -0.676694562534E+03 0.77635E-05 -0.16642E-04 5184 0.269E-02 0.177E-02 DAV: 5 -0.676694562560E+03 -0.25233E-07 -0.25888E-05 4448 0.124E-02 113 F= -.68905628E+03 E0= -.68905628E+03 d E =-.557607E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.005576 1 .order -0.005592 -0.006099 -0.005086 step: 0.5016(harm= 0.7555) dis= 0.01927 next Energy= -689.069079 (dE=-0.184E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676698548168E+03 -0.39856E-02 -0.50630E+00 4224 0.414E+00 0.638E-01 DAV: 2 -0.676708045293E+03 -0.94971E-02 -0.10744E-01 5184 0.589E-01 0.281E-01 DAV: 3 -0.676707503014E+03 0.54228E-03 -0.19590E-03 5504 0.969E-02 0.170E-01 DAV: 4 -0.676707425216E+03 0.77797E-04 -0.15334E-03 5184 0.825E-02 0.536E-02 DAV: 5 -0.676707432249E+03 -0.70326E-05 -0.24407E-04 5408 0.363E-02 0.282E-02 DAV: 6 -0.676707434110E+03 -0.18609E-05 -0.54417E-05 4928 0.141E-02 114 F= -.68906707E+03 E0= -.68906707E+03 d E =-.163654E-01 curvature: -2.78 expect dE=-0.535E-01 dE for cont linesearch -0.177E-02 ZBRENT: increasing intervall opt : 1.2539 next Energy= -689.061343 (dE=-0.106E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676671159545E+03 0.36273E-01 -0.20244E+01 4224 0.828E+00 0.128E+00 DAV: 2 -0.676709075561E+03 -0.37916E-01 -0.42804E-01 5184 0.118E+00 0.561E-01 DAV: 3 -0.676706896451E+03 0.21791E-02 -0.79053E-03 5504 0.194E-01 0.338E-01 DAV: 4 -0.676706577743E+03 0.31871E-03 -0.60206E-03 5184 0.164E-01 0.106E-01 DAV: 5 -0.676706614014E+03 -0.36271E-04 -0.96251E-04 5344 0.719E-02 0.567E-02 DAV: 6 -0.676706623240E+03 -0.92256E-05 -0.21447E-04 5152 0.280E-02 0.374E-02 DAV: 7 -0.676706612682E+03 0.10557E-04 -0.19809E-05 4032 0.127E-02 0.198E-02 DAV: 8 -0.676706609185E+03 0.34971E-05 -0.13962E-05 4192 0.980E-03 115 F= -.68906176E+03 E0= -.68906176E+03 d E =-.110487E-01 curvature: 9.03 expect dE= 0.630E+00 dE for cont linesearch 0.202E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7631 next Energy= -689.069227 (dE=-0.185E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676695940078E+03 0.10673E-01 -0.86056E+00 4224 0.540E+00 0.831E-01 DAV: 2 -0.676712220134E+03 -0.16280E-01 -0.18514E-01 5184 0.771E-01 0.369E-01 DAV: 3 -0.676711277476E+03 0.94266E-03 -0.34375E-03 5504 0.129E-01 0.225E-01 DAV: 4 -0.676711150749E+03 0.12673E-03 -0.27034E-03 5184 0.109E-01 0.738E-02 DAV: 5 -0.676711167146E+03 -0.16397E-04 -0.42121E-04 5344 0.479E-02 0.366E-02 DAV: 6 -0.676711175406E+03 -0.82591E-05 -0.97065E-05 5120 0.185E-02 116 F= -.68906930E+03 E0= -.68906930E+03 d E =-.185948E-01 curvature: -0.96 expect dE=-0.231E-01 dE for cont linesearch -0.126E-05 trial: gam= 0.33192 g(F)= 0.235E-01 g(S)= 0.432E-03 ort = 0.749E-03 (trialstep = 0.253E+00) search vector abs. value= 0.716E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676716441152E+03 -0.52740E-02 -0.55616E-01 4288 0.136E+00 0.347E-01 DAV: 2 -0.676717547299E+03 -0.11061E-02 -0.13875E-02 5344 0.209E-01 0.202E-01 DAV: 3 -0.676717407469E+03 0.13983E-03 -0.35228E-04 5536 0.418E-02 0.108E-01 DAV: 4 -0.676717383879E+03 0.23590E-04 -0.23152E-04 5248 0.322E-02 0.253E-02 DAV: 5 -0.676717383052E+03 0.82700E-06 -0.39179E-05 4960 0.145E-02 117 F= -.68907394E+03 E0= -.68907394E+03 d E =-.463815E-02 trial-energy change: -0.004638 1 .order -0.004665 -0.006122 -0.003208 step: 0.5314(harm= 0.5314) dis= 0.00592 next Energy= -689.075733 (dE=-0.643E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676719707302E+03 -0.23234E-02 -0.67574E-01 4224 0.150E+00 0.384E-01 DAV: 2 -0.676721095065E+03 -0.13878E-02 -0.17112E-02 5376 0.232E-01 0.221E-01 DAV: 3 -0.676720935552E+03 0.15951E-03 -0.41146E-04 5568 0.452E-02 0.119E-01 DAV: 4 -0.676720910052E+03 0.25501E-04 -0.27216E-04 5248 0.350E-02 0.273E-02 DAV: 5 -0.676720909161E+03 0.89010E-06 -0.46589E-05 4992 0.157E-02 118 F= -.68907573E+03 E0= -.68907573E+03 d E =-.643057E-02 curvature: -0.79 expect dE=-0.185E-01 dE for cont linesearch -0.574E-06 trial: gam= 0.98107 g(F)= 0.232E-01 g(S)= 0.341E-03 ort = 0.229E-03 (trialstep = 0.238E+00) search vector abs. value= 0.928E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676725574743E+03 -0.46647E-02 -0.56504E-01 4224 0.138E+00 0.292E-01 DAV: 2 -0.676726709921E+03 -0.11352E-02 -0.13414E-02 5216 0.206E-01 0.131E-01 DAV: 3 -0.676726615237E+03 0.94684E-04 -0.26667E-04 5504 0.376E-02 0.727E-02 DAV: 4 -0.676726600684E+03 0.14553E-04 -0.20102E-04 5088 0.294E-02 0.230E-02 DAV: 5 -0.676726600147E+03 0.53749E-06 -0.28409E-05 4800 0.134E-02 119 F= -.68908066E+03 E0= -.68908066E+03 d E =-.492336E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.004923 1 .order -0.004940 -0.005645 -0.004236 step: 0.9517(harm= 0.9535) dis= 0.01281 next Energy= -689.087044 (dE=-0.113E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676726111141E+03 0.48954E-03 -0.50859E+00 4224 0.415E+00 0.872E-01 DAV: 2 -0.676736286489E+03 -0.10175E-01 -0.12034E-01 5216 0.617E-01 0.398E-01 DAV: 3 -0.676735431311E+03 0.85518E-03 -0.24260E-03 5504 0.113E-01 0.222E-01 DAV: 4 -0.676735287842E+03 0.14347E-03 -0.18064E-03 5216 0.880E-02 0.703E-02 DAV: 5 -0.676735282210E+03 0.56323E-05 -0.25855E-04 5120 0.402E-02 0.328E-02 DAV: 6 -0.676735286384E+03 -0.41743E-05 -0.78798E-05 5120 0.164E-02 120 F= -.68908701E+03 E0= -.68908701E+03 d E =-.112760E-01 curvature: -1.87 expect dE=-0.616E-01 dE for cont linesearch -0.448E-06 trial: gam= 1.42311 g(F)= 0.315E-01 g(S)= 0.156E-02 ort =-0.149E-03 (trialstep = 0.160E+00) search vector abs. value= 0.221E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676737123030E+03 -0.18408E-02 -0.61412E-01 4224 0.143E+00 0.260E-01 DAV: 2 -0.676738282859E+03 -0.11598E-02 -0.14203E-02 5152 0.211E-01 0.141E-01 DAV: 3 -0.676738181876E+03 0.10098E-03 -0.29650E-04 5536 0.401E-02 0.828E-02 DAV: 4 -0.676738165874E+03 0.16002E-04 -0.20817E-04 5056 0.310E-02 0.211E-02 DAV: 5 -0.676738165920E+03 -0.45831E-07 -0.35667E-05 5184 0.143E-02 121 F= -.68909166E+03 E0= -.68909166E+03 d E =-.465502E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.004655 1 .order -0.004661 -0.005256 -0.004065 step: 0.6407(harm= 0.7068) dis= 0.01246 next Energy= -689.098605 (dE=-0.116E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676730065372E+03 0.81005E-02 -0.55191E+00 4224 0.428E+00 0.785E-01 DAV: 2 -0.676740417287E+03 -0.10352E-01 -0.12758E-01 5152 0.635E-01 0.426E-01 DAV: 3 -0.676739487216E+03 0.93007E-03 -0.26657E-03 5504 0.121E-01 0.248E-01 DAV: 4 -0.676739336327E+03 0.15089E-03 -0.19713E-03 5216 0.945E-02 0.643E-02 DAV: 5 -0.676739325635E+03 0.10692E-04 -0.33276E-04 5184 0.436E-02 0.292E-02 DAV: 6 -0.676739330284E+03 -0.46498E-05 -0.82842E-05 5088 0.160E-02 122 F= -.68909812E+03 E0= -.68909812E+03 d E =-.111110E-01 curvature: -2.34 expect dE=-0.460E-01 dE for cont linesearch -0.267E-04 trial: gam= 0.54030 g(F)= 0.196E-01 g(S)= 0.110E-03 ort = 0.159E-02 (trialstep = 0.256E+00) search vector abs. value= 0.858E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676741723185E+03 -0.23976E-02 -0.57731E-01 4224 0.141E+00 0.261E-01 DAV: 2 -0.676742809164E+03 -0.10860E-02 -0.13879E-02 5120 0.215E-01 0.129E-01 DAV: 3 -0.676742697988E+03 0.11118E-03 -0.34048E-04 5504 0.419E-02 0.742E-02 DAV: 4 -0.676742672303E+03 0.25685E-04 -0.19697E-04 5248 0.306E-02 0.211E-02 DAV: 5 -0.676742672234E+03 0.68678E-07 -0.34423E-05 4896 0.147E-02 123 F= -.68910260E+03 E0= -.68910260E+03 d E =-.447938E-02 trial-energy change: -0.004479 1 .order -0.004493 -0.005259 -0.003727 step: 0.8801(harm= 0.8801) dis= 0.01006 next Energy= -689.107148 (dE=-0.903E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676738665802E+03 0.40065E-02 -0.34147E+00 4224 0.342E+00 0.633E-01 DAV: 2 -0.676745068861E+03 -0.64031E-02 -0.81986E-02 5152 0.521E-01 0.311E-01 DAV: 3 -0.676744397068E+03 0.67179E-03 -0.20108E-03 5472 0.102E-01 0.180E-01 DAV: 4 -0.676744238379E+03 0.15869E-03 -0.11753E-03 5280 0.732E-02 0.508E-02 DAV: 5 -0.676744233887E+03 0.44922E-05 -0.20037E-04 5216 0.357E-02 0.240E-02 DAV: 6 -0.676744234972E+03 -0.10853E-05 -0.42635E-05 5120 0.124E-02 124 F= -.68910691E+03 E0= -.68910691E+03 d E =-.879447E-02 curvature: -1.84 expect dE=-0.710E-01 dE for cont linesearch -0.645E-05 trial: gam= 2.07335 g(F)= 0.377E-01 g(S)= 0.851E-03 ort =-0.548E-03 (trialstep = 0.807E-01) search vector abs. value= 0.405E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676746385745E+03 -0.21519E-02 -0.24332E-01 4288 0.921E-01 0.180E-01 DAV: 2 -0.676746876735E+03 -0.49099E-03 -0.58170E-03 4992 0.138E-01 0.679E-02 DAV: 3 -0.676746843512E+03 0.33223E-04 -0.12700E-04 5568 0.248E-02 0.402E-02 DAV: 4 -0.676746837735E+03 0.57771E-05 -0.83406E-05 5184 0.200E-02 125 F= -.68910976E+03 E0= -.68910976E+03 d E =-.284235E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002842 1 .order -0.002793 -0.003023 -0.002563 step: 0.3228(harm= 0.5312) dis= 0.00799 next Energy= -689.116863 (dE=-0.995E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676748423457E+03 -0.15799E-02 -0.21877E+00 4224 0.276E+00 0.532E-01 DAV: 2 -0.676752803575E+03 -0.43801E-02 -0.52296E-02 4992 0.415E-01 0.205E-01 DAV: 3 -0.676752499586E+03 0.30399E-03 -0.11418E-03 5568 0.744E-02 0.122E-01 DAV: 4 -0.676752442683E+03 0.56903E-04 -0.78997E-04 5184 0.609E-02 0.422E-02 DAV: 5 -0.676752441241E+03 0.14420E-05 -0.11711E-04 5216 0.263E-02 0.221E-02 DAV: 6 -0.676752443608E+03 -0.23667E-05 -0.37323E-05 4960 0.116E-02 126 F= -.68911607E+03 E0= -.68911607E+03 d E =-.915757E-02 curvature: -2.26 expect dE=-0.457E-01 dE for cont linesearch -0.200E-02 ZBRENT: increasing intervall opt : 0.8069 next Energy= -689.119022 (dE=-0.121E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676737585608E+03 0.14856E-01 -0.87482E+00 4224 0.552E+00 0.106E+00 DAV: 2 -0.676755178744E+03 -0.17593E-01 -0.20903E-01 4992 0.830E-01 0.407E-01 DAV: 3 -0.676753970137E+03 0.12086E-02 -0.44908E-03 5568 0.147E-01 0.244E-01 DAV: 4 -0.676753725665E+03 0.24447E-03 -0.30759E-03 5184 0.120E-01 0.834E-02 DAV: 5 -0.676753720915E+03 0.47500E-05 -0.46014E-04 5216 0.519E-02 0.439E-02 DAV: 6 -0.676753728706E+03 -0.77909E-05 -0.14232E-04 5120 0.227E-02 0.269E-02 DAV: 7 -0.676753726132E+03 0.25738E-05 -0.81458E-06 3328 0.858E-03 127 F= -.68911873E+03 E0= -.68911873E+03 d E =-.118123E-01 curvature: -3.33 expect dE=-0.145E+00 dE for cont linesearch -0.611E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6555 next Energy= -689.119378 (dE=-0.125E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676753191445E+03 0.53726E-03 -0.85304E-01 4224 0.172E+00 0.325E-01 DAV: 2 -0.676754893249E+03 -0.17018E-02 -0.20184E-02 4992 0.258E-01 0.127E-01 DAV: 3 -0.676754774406E+03 0.11884E-03 -0.43301E-04 5568 0.457E-02 0.752E-02 DAV: 4 -0.676754750379E+03 0.24028E-04 -0.29632E-04 5152 0.370E-02 0.254E-02 DAV: 5 -0.676754749114E+03 0.12649E-05 -0.42969E-05 5088 0.159E-02 128 F= -.68911933E+03 E0= -.68911933E+03 d E =-.124137E-01 curvature: -3.56 expect dE=-0.106E+00 dE for cont linesearch -0.585E-06 trial: gam= 0.60848 g(F)= 0.292E-01 g(S)= 0.469E-03 ort = 0.258E-03 (trialstep = 0.196E+00) search vector abs. value= 0.180E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676758705675E+03 -0.39553E-02 -0.58812E-01 4224 0.142E+00 0.291E-01 DAV: 2 -0.676759921526E+03 -0.12159E-02 -0.14900E-02 5216 0.223E-01 0.170E-01 DAV: 3 -0.676759790591E+03 0.13093E-03 -0.40226E-04 5568 0.457E-02 0.957E-02 DAV: 4 -0.676759764673E+03 0.25918E-04 -0.21203E-04 5216 0.306E-02 0.306E-02 DAV: 5 -0.676759765776E+03 -0.11026E-05 -0.37316E-05 5184 0.152E-02 129 F= -.68912404E+03 E0= -.68912404E+03 d E =-.471548E-02 trial-energy change: -0.004715 1 .order -0.004717 -0.005841 -0.003592 step: 0.5082(harm= 0.5082) dis= 0.00894 next Energy= -689.126914 (dE=-0.759E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676760369981E+03 -0.60531E-03 -0.15005E+00 4224 0.227E+00 0.465E-01 DAV: 2 -0.676763532809E+03 -0.31628E-02 -0.38391E-02 5216 0.357E-01 0.270E-01 DAV: 3 -0.676763214048E+03 0.31876E-03 -0.10160E-03 5536 0.729E-02 0.152E-01 DAV: 4 -0.676763154938E+03 0.59110E-04 -0.53279E-04 5248 0.485E-02 0.487E-02 DAV: 5 -0.676763158004E+03 -0.30657E-05 -0.96638E-05 5792 0.245E-02 130 F= -.68912694E+03 E0= -.68912694E+03 d E =-.761453E-02 curvature: -1.53 expect dE=-0.298E-01 dE for cont linesearch -0.147E-06 trial: gam= 0.67309 g(F)= 0.194E-01 g(S)= 0.416E-04 ort = 0.131E-03 (trialstep = 0.258E+00) search vector abs. value= 0.101E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676766280570E+03 -0.31256E-02 -0.66344E-01 4224 0.154E+00 0.316E-01 DAV: 2 -0.676767609739E+03 -0.13292E-02 -0.15573E-02 5152 0.231E-01 0.131E-01 DAV: 3 -0.676767510346E+03 0.99394E-04 -0.32279E-04 5504 0.396E-02 0.771E-02 DAV: 4 -0.676767492666E+03 0.17680E-04 -0.21107E-04 5184 0.312E-02 0.220E-02 DAV: 5 -0.676767493925E+03 -0.12590E-05 -0.33140E-05 5120 0.138E-02 131 F= -.68913124E+03 E0= -.68913124E+03 d E =-.429403E-02 trial-energy change: -0.004294 1 .order -0.004297 -0.005047 -0.003548 step: 0.8695(harm= 0.8695) dis= 0.01159 next Energy= -689.135440 (dE=-0.850E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676765079215E+03 0.24135E-02 -0.37183E+00 4224 0.366E+00 0.749E-01 DAV: 2 -0.676772483472E+03 -0.74043E-02 -0.86978E-02 5152 0.547E-01 0.312E-01 DAV: 3 -0.676771901990E+03 0.58148E-03 -0.18090E-03 5536 0.942E-02 0.184E-01 DAV: 4 -0.676771794784E+03 0.10721E-03 -0.12198E-03 5184 0.749E-02 0.522E-02 DAV: 5 -0.676771799672E+03 -0.48877E-05 -0.18989E-04 5312 0.329E-02 0.282E-02 DAV: 6 -0.676771801465E+03 -0.17930E-05 -0.43891E-05 4960 0.126E-02 132 F= -.68913541E+03 E0= -.68913541E+03 d E =-.847176E-02 curvature: -2.25 expect dE=-0.534E-01 dE for cont linesearch -0.597E-06 trial: gam= 1.22764 g(F)= 0.231E-01 g(S)= 0.652E-03 ort =-0.164E-03 (trialstep = 0.219E+00) search vector abs. value= 0.176E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676773076958E+03 -0.12773E-02 -0.85015E-01 4224 0.174E+00 0.323E-01 DAV: 2 -0.676774772972E+03 -0.16960E-02 -0.20486E-02 5216 0.268E-01 0.168E-01 DAV: 3 -0.676774630631E+03 0.14234E-03 -0.46688E-04 5504 0.472E-02 0.972E-02 DAV: 4 -0.676774602858E+03 0.27773E-04 -0.26950E-04 5312 0.345E-02 0.253E-02 DAV: 5 -0.676774604504E+03 -0.16459E-05 -0.44653E-05 5248 0.163E-02 133 F= -.68913945E+03 E0= -.68913945E+03 d E =-.403139E-02 trial-energy change: -0.004031 1 .order -0.004022 -0.005153 -0.002891 step: 0.4987(harm= 0.4987) dis= 0.00858 next Energy= -689.141283 (dE=-0.587E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676772350204E+03 0.22527E-02 -0.13868E+00 4224 0.223E+00 0.413E-01 DAV: 2 -0.676775119855E+03 -0.27697E-02 -0.33447E-02 5216 0.342E-01 0.215E-01 DAV: 3 -0.676774884344E+03 0.23551E-03 -0.75080E-04 5504 0.602E-02 0.125E-01 DAV: 4 -0.676774837736E+03 0.46609E-04 -0.45024E-04 5312 0.446E-02 0.321E-02 DAV: 5 -0.676774839824E+03 -0.20882E-05 -0.75845E-05 5280 0.214E-02 134 F= -.68914123E+03 E0= -.68914123E+03 d E =-.581401E-02 curvature: -1.86 expect dE=-0.243E-01 dE for cont linesearch -0.586E-06 trial: gam= 0.55084 g(F)= 0.128E-01 g(S)= 0.229E-03 ort =-0.235E-03 (trialstep = 0.275E+00) search vector abs. value= 0.661E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676776053444E+03 -0.12157E-02 -0.48713E-01 4224 0.131E+00 0.236E-01 DAV: 2 -0.676776992502E+03 -0.93906E-03 -0.11641E-02 5248 0.202E-01 0.153E-01 DAV: 3 -0.676776909936E+03 0.82566E-04 -0.28754E-04 5536 0.377E-02 0.918E-02 DAV: 4 -0.676776894659E+03 0.15277E-04 -0.20155E-04 5216 0.308E-02 0.205E-02 DAV: 5 -0.676776894819E+03 -0.15958E-06 -0.33605E-05 4992 0.139E-02 135 F= -.68914430E+03 E0= -.68914430E+03 d E =-.306912E-02 trial-energy change: -0.003069 1 .order -0.003073 -0.003551 -0.002595 step: 1.0213(harm= 1.0213) dis= 0.01010 next Energy= -689.147826 (dE=-0.660E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676771620515E+03 0.52741E-02 -0.35924E+00 4224 0.357E+00 0.641E-01 DAV: 2 -0.676778494775E+03 -0.68743E-02 -0.85388E-02 5248 0.546E-01 0.413E-01 DAV: 3 -0.676777860303E+03 0.63447E-03 -0.20946E-03 5536 0.102E-01 0.249E-01 DAV: 4 -0.676777731968E+03 0.12833E-03 -0.15306E-03 5216 0.844E-02 0.549E-02 DAV: 5 -0.676777728330E+03 0.36381E-05 -0.25612E-04 5184 0.378E-02 0.314E-02 DAV: 6 -0.676777729575E+03 -0.12453E-05 -0.63408E-05 5088 0.148E-02 136 F= -.68914786E+03 E0= -.68914786E+03 d E =-.662782E-02 curvature: -2.61 expect dE=-0.599E-01 dE for cont linesearch -0.404E-09 trial: gam= 1.73121 g(F)= 0.225E-01 g(S)= 0.401E-03 ort =-0.320E-05 (trialstep = 0.127E+00) search vector abs. value= 0.221E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676779152107E+03 -0.14238E-02 -0.31308E-01 4224 0.105E+00 0.206E-01 DAV: 2 -0.676779768861E+03 -0.61675E-03 -0.76940E-03 5120 0.164E-01 0.909E-02 DAV: 3 -0.676779720608E+03 0.48252E-04 -0.19434E-04 5504 0.303E-02 0.539E-02 DAV: 4 -0.676779710913E+03 0.96949E-05 -0.10889E-04 5184 0.221E-02 0.189E-02 DAV: 5 -0.676779710969E+03 -0.55603E-07 -0.13879E-05 3840 0.104E-02 137 F= -.68915054E+03 E0= -.68915054E+03 d E =-.268718E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002687 1 .order -0.002675 -0.002905 -0.002446 step: 0.5075(harm= 0.8040) dis= 0.00901 next Energy= -689.157059 (dE=-0.920E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676777913569E+03 0.17973E-02 -0.28082E+00 4224 0.315E+00 0.609E-01 DAV: 2 -0.676783390710E+03 -0.54771E-02 -0.68558E-02 5120 0.490E-01 0.275E-01 DAV: 3 -0.676782927715E+03 0.46299E-03 -0.16929E-03 5504 0.901E-02 0.164E-01 DAV: 4 -0.676782824671E+03 0.10304E-03 -0.10133E-03 5184 0.669E-02 0.565E-02 DAV: 5 -0.676782823207E+03 0.14638E-05 -0.14992E-04 5824 0.318E-02 0.231E-02 DAV: 6 -0.676782827737E+03 -0.45294E-05 -0.31931E-05 5024 0.107E-02 138 F= -.68915575E+03 E0= -.68915575E+03 d E =-.789339E-02 curvature: -3.14 expect dE=-0.337E-01 dE for cont linesearch -0.883E-03 ZBRENT: increasing intervall opt : 1.2687 next Energy= -689.153078 (dE=-0.522E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676756710402E+03 0.26113E-01 -0.11236E+01 4224 0.631E+00 0.122E+00 DAV: 2 -0.676778616003E+03 -0.21906E-01 -0.27476E-01 5120 0.980E-01 0.551E-01 DAV: 3 -0.676776775125E+03 0.18409E-02 -0.68334E-03 5504 0.180E-01 0.331E-01 DAV: 4 -0.676776344731E+03 0.43039E-03 -0.40050E-03 5184 0.133E-01 0.115E-01 DAV: 5 -0.676776338302E+03 0.64289E-05 -0.59398E-04 5824 0.632E-02 0.467E-02 DAV: 6 -0.676776354789E+03 -0.16487E-04 -0.12907E-04 5056 0.217E-02 0.296E-02 DAV: 7 -0.676776352584E+03 0.22047E-05 -0.10542E-05 3648 0.850E-03 139 F= -.68915333E+03 E0= -.68915333E+03 d E =-.546968E-02 curvature: 9.50 expect dE= 0.594E+00 dE for cont linesearch 0.927E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7734 next Energy= -689.156798 (dE=-0.894E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676774277122E+03 0.20777E-02 -0.47509E+00 4224 0.410E+00 0.788E-01 DAV: 2 -0.676783456564E+03 -0.91794E-02 -0.11492E-01 5120 0.635E-01 0.354E-01 DAV: 3 -0.676782664354E+03 0.79221E-03 -0.29008E-03 5504 0.118E-01 0.207E-01 DAV: 4 -0.676782488298E+03 0.17606E-03 -0.16405E-03 5184 0.853E-02 0.704E-02 DAV: 5 -0.676782482656E+03 0.56421E-05 -0.23910E-04 5792 0.401E-02 0.291E-02 DAV: 6 -0.676782488180E+03 -0.55234E-05 -0.52435E-05 5056 0.137E-02 140 F= -.68915685E+03 E0= -.68915685E+03 d E =-.898959E-02 curvature: -1.07 expect dE=-0.209E-01 dE for cont linesearch -0.101E-05 trial: gam= 0.86446 g(F)= 0.193E-01 g(S)= 0.145E-03 ort = 0.455E-03 (trialstep = 0.256E+00) search vector abs. value= 0.185E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676782954518E+03 -0.47186E-03 -0.13073E+00 4224 0.215E+00 0.437E-01 DAV: 2 -0.676785471630E+03 -0.25171E-02 -0.31336E-02 5216 0.332E-01 0.244E-01 DAV: 3 -0.676785212794E+03 0.25884E-03 -0.75549E-04 5536 0.600E-02 0.142E-01 DAV: 4 -0.676785150877E+03 0.61916E-04 -0.51793E-04 5184 0.492E-02 0.342E-02 DAV: 5 -0.676785150990E+03 -0.11248E-06 -0.91105E-05 5280 0.226E-02 141 F= -.68916052E+03 E0= -.68916052E+03 d E =-.367153E-02 trial-energy change: -0.003672 1 .order -0.003713 -0.005076 -0.002350 step: 0.5281(harm= 0.4771) dis= 0.00922 next Energy= -689.161715 (dE=-0.487E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676782496029E+03 0.26548E-02 -0.14749E+00 4224 0.228E+00 0.466E-01 DAV: 2 -0.676785407459E+03 -0.29114E-02 -0.35707E-02 5216 0.354E-01 0.256E-01 DAV: 3 -0.676785132518E+03 0.27494E-03 -0.82673E-04 5536 0.629E-02 0.150E-01 DAV: 4 -0.676785069897E+03 0.62621E-04 -0.56927E-04 5184 0.516E-02 0.354E-02 DAV: 5 -0.676785070171E+03 -0.27404E-06 -0.10168E-04 5280 0.239E-02 0.185E-02 DAV: 6 -0.676785070365E+03 -0.19342E-06 -0.19193E-05 4096 0.852E-03 142 F= -.68916149E+03 E0= -.68916149E+03 d E =-.464652E-02 curvature: -2.11 expect dE=-0.272E-01 dE for cont linesearch -0.479E-04 trial: gam= 0.77539 g(F)= 0.128E-01 g(S)= 0.117E-03 ort =-0.205E-02 (trialstep = 0.311E+00) search vector abs. value= 0.121E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676785797940E+03 -0.72777E-03 -0.11613E+00 4224 0.202E+00 0.313E-01 DAV: 2 -0.676788017089E+03 -0.22191E-02 -0.26300E-02 4960 0.303E-01 0.157E-01 DAV: 3 -0.676787842454E+03 0.17463E-03 -0.52020E-04 5568 0.502E-02 0.956E-02 DAV: 4 -0.676787792367E+03 0.50087E-04 -0.42219E-04 5184 0.450E-02 0.270E-02 DAV: 5 -0.676787791498E+03 0.86860E-06 -0.69518E-05 5216 0.195E-02 143 F= -.68916444E+03 E0= -.68916444E+03 d E =-.294431E-02 trial-energy change: -0.002944 1 .order -0.002935 -0.003506 -0.002363 step: 0.9526(harm= 0.9526) dis= 0.01362 next Energy= -689.166869 (dE=-0.538E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676781162362E+03 0.66300E-02 -0.49556E+00 4224 0.418E+00 0.649E-01 DAV: 2 -0.676790616671E+03 -0.94543E-02 -0.11229E-01 4960 0.624E-01 0.325E-01 DAV: 3 -0.676789866362E+03 0.75031E-03 -0.22189E-03 5568 0.104E-01 0.197E-01 DAV: 4 -0.676789650207E+03 0.21615E-03 -0.18052E-03 5152 0.929E-02 0.561E-02 DAV: 5 -0.676789644802E+03 0.54056E-05 -0.29895E-04 5344 0.407E-02 0.298E-02 DAV: 6 -0.676789645158E+03 -0.35648E-06 -0.72231E-05 5088 0.164E-02 144 F= -.68916672E+03 E0= -.68916672E+03 d E =-.522847E-02 curvature: -5.11 expect dE=-0.121E+00 dE for cont linesearch -0.970E-05 trial: gam= 1.57073 g(F)= 0.235E-01 g(S)= 0.293E-03 ort =-0.480E-03 (trialstep = 0.166E+00) search vector abs. value= 0.321E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676791426398E+03 -0.17816E-02 -0.84071E-01 4224 0.171E+00 0.308E-01 DAV: 2 -0.676793030089E+03 -0.16037E-02 -0.19516E-02 4992 0.259E-01 0.166E-01 DAV: 3 -0.676792880864E+03 0.14922E-03 -0.42261E-04 5568 0.469E-02 0.967E-02 DAV: 4 -0.676792843907E+03 0.36957E-04 -0.30040E-04 5184 0.359E-02 0.268E-02 DAV: 5 -0.676792842897E+03 0.10103E-05 -0.49532E-05 5088 0.172E-02 145 F= -.68916987E+03 E0= -.68916987E+03 d E =-.315300E-02 trial-energy change: -0.003153 1 .order -0.003158 -0.003809 -0.002506 step: 0.4841(harm= 0.4841) dis= 0.01052 next Energy= -689.172288 (dE=-0.557E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676790075882E+03 0.27680E-02 -0.31029E+00 4224 0.328E+00 0.593E-01 DAV: 2 -0.676795975053E+03 -0.58992E-02 -0.71861E-02 4992 0.498E-01 0.320E-01 DAV: 3 -0.676795403875E+03 0.57118E-03 -0.15578E-03 5568 0.906E-02 0.185E-01 DAV: 4 -0.676795261203E+03 0.14267E-03 -0.11106E-03 5184 0.689E-02 0.511E-02 DAV: 5 -0.676795257959E+03 0.32449E-05 -0.18875E-04 5760 0.332E-02 0.229E-02 DAV: 6 -0.676795260566E+03 -0.26072E-05 -0.26090E-05 4896 0.952E-03 146 F= -.68917218E+03 E0= -.68917218E+03 d E =-.545833E-02 curvature: -3.38 expect dE=-0.247E-01 dE for cont linesearch -0.133E-04 trial: gam= 0.37609 g(F)= 0.711E-02 g(S)= 0.186E-03 ort =-0.113E-02 (trialstep = 0.229E+00) search vector abs. value= 0.519E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676796331476E+03 -0.10735E-02 -0.30053E-01 4224 0.102E+00 0.215E-01 DAV: 2 -0.676796873840E+03 -0.54236E-03 -0.68409E-03 5088 0.153E-01 0.107E-01 DAV: 3 -0.676796809639E+03 0.64201E-04 -0.17075E-04 5504 0.286E-02 0.590E-02 DAV: 4 -0.676796793053E+03 0.16586E-04 -0.91274E-05 5216 0.212E-02 0.127E-02 DAV: 5 -0.676796793193E+03 -0.13963E-06 -0.14833E-05 3936 0.861E-03 147 F= -.68917344E+03 E0= -.68917344E+03 d E =-.125797E-02 trial-energy change: -0.001258 1 .order -0.001241 -0.001576 -0.000907 step: 0.5397(harm= 0.5397) dis= 0.00509 next Energy= -689.174034 (dE=-0.186E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676796957356E+03 -0.16430E-03 -0.54981E-01 4224 0.138E+00 0.290E-01 DAV: 2 -0.676797940376E+03 -0.98302E-03 -0.12438E-02 5088 0.207E-01 0.145E-01 DAV: 3 -0.676797819696E+03 0.12068E-03 -0.30884E-04 5504 0.387E-02 0.801E-02 DAV: 4 -0.676797788588E+03 0.31108E-04 -0.16998E-04 5216 0.288E-02 0.169E-02 DAV: 5 -0.676797788979E+03 -0.39124E-06 -0.28680E-05 4768 0.116E-02 148 F= -.68917406E+03 E0= -.68917406E+03 d E =-.187969E-02 curvature: -2.04 expect dE=-0.141E-01 dE for cont linesearch -0.146E-07 trial: gam= 0.89780 g(F)= 0.670E-02 g(S)= 0.247E-03 ort =-0.193E-04 (trialstep = 0.291E+00) search vector abs. value= 0.487E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676799278800E+03 -0.14902E-02 -0.39092E-01 4224 0.116E+00 0.223E-01 DAV: 2 -0.676799894513E+03 -0.61571E-03 -0.88659E-03 4992 0.176E-01 0.100E-01 DAV: 3 -0.676799804508E+03 0.90005E-04 -0.27518E-04 5568 0.363E-02 0.601E-02 DAV: 4 -0.676799773281E+03 0.31227E-04 -0.11993E-04 5152 0.235E-02 0.200E-02 DAV: 5 -0.676799771097E+03 0.21833E-05 -0.16669E-05 4160 0.113E-02 149 F= -.68917575E+03 E0= -.68917575E+03 d E =-.169398E-02 trial-energy change: -0.001694 1 .order -0.001695 -0.002018 -0.001371 step: 0.9081(harm= 0.9081) dis= 0.00815 next Energy= -689.177204 (dE=-0.315E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676799696701E+03 0.76580E-04 -0.17505E+00 4224 0.246E+00 0.471E-01 DAV: 2 -0.676802426073E+03 -0.27294E-02 -0.39516E-02 4992 0.371E-01 0.213E-01 DAV: 3 -0.676802019507E+03 0.40657E-03 -0.12441E-03 5568 0.768E-02 0.127E-01 DAV: 4 -0.676801877561E+03 0.14195E-03 -0.53750E-04 5152 0.497E-02 0.427E-02 DAV: 5 -0.676801868821E+03 0.87400E-05 -0.83373E-05 5440 0.242E-02 150 F= -.68917723E+03 E0= -.68917723E+03 d E =-.317442E-02 curvature: -3.19 expect dE=-0.255E-01 dE for cont linesearch -0.393E-08 trial: gam= 1.21068 g(F)= 0.787E-02 g(S)= 0.975E-04 ort =-0.774E-05 (trialstep = 0.255E+00) search vector abs. value= 0.794E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676803034079E+03 -0.11565E-02 -0.47639E-01 4224 0.127E+00 0.243E-01 DAV: 2 -0.676803833437E+03 -0.79936E-03 -0.10807E-02 4992 0.190E-01 0.129E-01 DAV: 3 -0.676803723356E+03 0.11008E-03 -0.27179E-04 5568 0.374E-02 0.749E-02 DAV: 4 -0.676803687786E+03 0.35571E-04 -0.16704E-04 5184 0.272E-02 0.188E-02 DAV: 5 -0.676803687311E+03 0.47455E-06 -0.24005E-05 4288 0.118E-02 151 F= -.68917889E+03 E0= -.68917889E+03 d E =-.165215E-02 trial-energy change: -0.001652 1 .order -0.001646 -0.002027 -0.001264 step: 0.6766(harm= 0.6766) dis= 0.00784 next Energy= -689.179927 (dE=-0.269E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676803269769E+03 0.41802E-03 -0.13080E+00 4224 0.211E+00 0.395E-01 DAV: 2 -0.676805441898E+03 -0.21721E-02 -0.29501E-02 4992 0.315E-01 0.213E-01 DAV: 3 -0.676805134373E+03 0.30753E-03 -0.76455E-04 5568 0.625E-02 0.126E-01 DAV: 4 -0.676805028904E+03 0.10547E-03 -0.45925E-04 5184 0.456E-02 0.323E-02 DAV: 5 -0.676805028098E+03 0.80578E-06 -0.71530E-05 5280 0.199E-02 152 F= -.68917994E+03 E0= -.68917994E+03 d E =-.270383E-02 curvature: -3.37 expect dE=-0.250E-01 dE for cont linesearch -0.263E-08 trial: gam= 0.93698 g(F)= 0.698E-02 g(S)= 0.445E-03 ort = 0.787E-05 (trialstep = 0.339E+00) search vector abs. value= 0.771E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676807610873E+03 -0.25820E-02 -0.84572E-01 4224 0.169E+00 0.310E-01 DAV: 2 -0.676809151860E+03 -0.15410E-02 -0.19177E-02 4960 0.251E-01 0.136E-01 DAV: 3 -0.676808996964E+03 0.15490E-03 -0.38395E-04 5568 0.437E-02 0.795E-02 DAV: 4 -0.676808945921E+03 0.51043E-04 -0.27748E-04 5184 0.362E-02 0.210E-02 DAV: 5 -0.676808946139E+03 -0.21832E-06 -0.44264E-05 5152 0.145E-02 153 F= -.68918204E+03 E0= -.68918204E+03 d E =-.209830E-02 trial-energy change: -0.002098 1 .order -0.002090 -0.002520 -0.001661 step: 0.9950(harm= 0.9950) dis= 0.01234 next Energy= -689.183634 (dE=-0.370E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676809137707E+03 -0.19179E-03 -0.31649E+00 4224 0.328E+00 0.605E-01 DAV: 2 -0.676814870585E+03 -0.57329E-02 -0.71464E-02 4960 0.484E-01 0.267E-01 DAV: 3 -0.676814269657E+03 0.60093E-03 -0.14623E-03 5568 0.854E-02 0.155E-01 DAV: 4 -0.676814074880E+03 0.19478E-03 -0.10367E-03 5184 0.699E-02 0.404E-02 DAV: 5 -0.676814077935E+03 -0.30543E-05 -0.16527E-04 5280 0.280E-02 0.240E-02 DAV: 6 -0.676814075550E+03 0.23847E-05 -0.31233E-05 4800 0.110E-02 154 F= -.68918361E+03 E0= -.68918361E+03 d E =-.367601E-02 curvature: -5.16 expect dE=-0.741E-01 dE for cont linesearch -0.131E-05 trial: gam= 1.93454 g(F)= 0.141E-01 g(S)= 0.203E-03 ort =-0.140E-03 (trialstep = 0.120E+00) search vector abs. value= 0.302E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676816532998E+03 -0.24551E-02 -0.39206E-01 4224 0.114E+00 0.209E-01 DAV: 2 -0.676817201569E+03 -0.66857E-03 -0.91238E-03 4992 0.174E-01 0.103E-01 DAV: 3 -0.676817118218E+03 0.83352E-04 -0.22046E-04 5568 0.339E-02 0.592E-02 DAV: 4 -0.676817090692E+03 0.27526E-04 -0.13025E-04 5184 0.243E-02 0.185E-02 DAV: 5 -0.676817089017E+03 0.16750E-05 -0.18052E-05 4128 0.110E-02 155 F= -.68918509E+03 E0= -.68918509E+03 d E =-.147783E-02 trial-energy change: -0.001478 1 .order -0.001466 -0.001688 -0.001244 step: 0.4559(harm= 0.4559) dis= 0.01078 next Energy= -689.186821 (dE=-0.321E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676818874601E+03 -0.17839E-02 -0.30727E+00 4224 0.320E+00 0.581E-01 DAV: 2 -0.676824060151E+03 -0.51856E-02 -0.71060E-02 4992 0.485E-01 0.291E-01 DAV: 3 -0.676823382126E+03 0.67803E-03 -0.17242E-03 5568 0.949E-02 0.167E-01 DAV: 4 -0.676823163446E+03 0.21868E-03 -0.10343E-03 5184 0.677E-02 0.517E-02 DAV: 5 -0.676823156452E+03 0.69945E-05 -0.15642E-04 5760 0.308E-02 0.221E-02 DAV: 6 -0.676823156243E+03 0.20865E-06 -0.30429E-05 4832 0.109E-02 156 F= -.68918682E+03 E0= -.68918682E+03 d E =-.321091E-02 curvature: -4.90 expect dE=-0.181E-01 dE for cont linesearch -0.128E-05 trial: gam= 0.22942 g(F)= 0.366E-02 g(S)= 0.289E-04 ort =-0.281E-03 (trialstep = 0.187E+00) search vector abs. value= 0.195E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676824232110E+03 -0.10757E-02 -0.52228E-02 4416 0.420E-01 0.923E-02 DAV: 2 -0.676824333439E+03 -0.10133E-03 -0.13148E-03 4992 0.654E-02 0.422E-02 DAV: 3 -0.676824322782E+03 0.10657E-04 -0.31597E-05 4992 0.127E-02 0.254E-02 DAV: 4 -0.676824319292E+03 0.34897E-05 -0.15087E-05 3744 0.853E-03 157 F= -.68918740E+03 E0= -.68918740E+03 d E =-.580719E-03 trial-energy change: -0.000581 1 .order -0.000573 -0.000679 -0.000467 step: 0.5992(harm= 0.5992) dis= 0.00330 next Energy= -689.187910 (dE=-0.109E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676825730947E+03 -0.14082E-02 -0.25198E-01 4224 0.923E-01 0.205E-01 DAV: 2 -0.676826203600E+03 -0.47265E-03 -0.62277E-03 4992 0.143E-01 0.948E-02 DAV: 3 -0.676826150000E+03 0.53600E-04 -0.16204E-04 5568 0.285E-02 0.556E-02 DAV: 4 -0.676826134539E+03 0.15461E-04 -0.70878E-05 5184 0.178E-02 0.149E-02 DAV: 5 -0.676826134119E+03 0.41988E-06 -0.10154E-05 3584 0.707E-03 158 F= -.68918793E+03 E0= -.68918793E+03 d E =-.111052E-02 curvature: -1.61 expect dE=-0.744E-02 dE for cont linesearch -0.203E-07 trial: gam= 1.23815 g(F)= 0.455E-02 g(S)= 0.724E-04 ort = 0.157E-04 (trialstep = 0.152E+00) search vector abs. value= 0.345E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676827491982E+03 -0.13574E-02 -0.62140E-02 4288 0.452E-01 0.735E-02 DAV: 2 -0.676827605177E+03 -0.11320E-03 -0.14312E-03 4992 0.676E-02 0.377E-02 DAV: 3 -0.676827595997E+03 0.91797E-05 -0.26611E-05 4352 0.112E-02 159 F= -.68918861E+03 E0= -.68918861E+03 d E =-.671269E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000671 1 .order -0.000665 -0.000706 -0.000624 step: 0.6083(harm= 1.3121) dis= 0.00465 next Energy= -689.190979 (dE=-0.305E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676830537891E+03 -0.29327E-02 -0.55405E-01 4224 0.135E+00 0.218E-01 DAV: 2 -0.676831492530E+03 -0.95464E-03 -0.12414E-02 4992 0.200E-01 0.116E-01 DAV: 3 -0.676831409293E+03 0.83237E-04 -0.26244E-04 5568 0.340E-02 0.718E-02 DAV: 4 -0.676831378271E+03 0.31022E-04 -0.18353E-04 5184 0.274E-02 0.197E-02 DAV: 5 -0.676831378494E+03 -0.22289E-06 -0.29980E-05 4640 0.122E-02 160 F= -.68919001E+03 E0= -.68919001E+03 d E =-.207503E-02 curvature: -3.08 expect dE=-0.900E-02 dE for cont linesearch -0.369E-03 ZBRENT: increasing intervall opt : 1.5207 next Energy= -689.189975 (dE=-0.204E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676832778053E+03 -0.13998E-02 -0.22327E+00 4224 0.271E+00 0.436E-01 DAV: 2 -0.676836766714E+03 -0.39887E-02 -0.51017E-02 4992 0.404E-01 0.231E-01 DAV: 3 -0.676836423345E+03 0.34337E-03 -0.10257E-03 5568 0.673E-02 0.143E-01 DAV: 4 -0.676836293475E+03 0.12987E-03 -0.74868E-04 5184 0.551E-02 0.391E-02 DAV: 5 -0.676836298812E+03 -0.53368E-05 -0.12805E-04 5312 0.244E-02 0.214E-02 DAV: 6 -0.676836296381E+03 0.24307E-05 -0.26274E-05 4832 0.105E-02 161 F= -.68919014E+03 E0= -.68919014E+03 d E =-.220452E-02 curvature: 0.29 expect dE= 0.414E-02 dE for cont linesearch 0.287E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 1.0846 next Energy= -689.190545 (dE=-0.261E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676833614518E+03 0.26843E-02 -0.50907E-01 4288 0.129E+00 0.206E-01 DAV: 2 -0.676834497079E+03 -0.88256E-03 -0.11546E-02 4992 0.193E-01 0.111E-01 DAV: 3 -0.676834414711E+03 0.82369E-04 -0.23397E-04 5568 0.322E-02 0.687E-02 DAV: 4 -0.676834384132E+03 0.30578E-04 -0.17569E-04 5184 0.267E-02 0.189E-02 DAV: 5 -0.676834387253E+03 -0.31206E-05 -0.28232E-05 4544 0.116E-02 162 F= -.68919052E+03 E0= -.68919052E+03 d E =-.258951E-02 curvature: -4.04 expect dE=-0.278E-01 dE for cont linesearch -0.376E-06 trial: gam= 1.54308 g(F)= 0.679E-02 g(S)= 0.894E-04 ort = 0.567E-04 (trialstep = 0.131E+00) search vector abs. value= 0.893E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676835769980E+03 -0.13858E-02 -0.12093E-01 4288 0.611E-01 0.121E-01 DAV: 2 -0.676836020183E+03 -0.25020E-03 -0.29519E-03 4992 0.948E-02 0.571E-02 DAV: 3 -0.676835998912E+03 0.21271E-04 -0.53195E-05 5568 0.161E-02 0.331E-02 DAV: 4 -0.676835992022E+03 0.68894E-05 -0.42919E-05 5216 0.127E-02 163 F= -.68919132E+03 E0= -.68919132E+03 d E =-.792042E-03 trial-energy change: -0.000792 1 .order -0.000772 -0.000912 -0.000632 step: 0.4255(harm= 0.4255) dis= 0.00503 next Energy= -689.192006 (dE=-0.148E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676837575053E+03 -0.15761E-02 -0.61309E-01 4224 0.138E+00 0.280E-01 DAV: 2 -0.676838866188E+03 -0.12911E-02 -0.15183E-02 4992 0.214E-01 0.129E-01 DAV: 3 -0.676838767447E+03 0.98741E-04 -0.26798E-04 5568 0.360E-02 0.740E-02 DAV: 4 -0.676838740225E+03 0.27222E-04 -0.21340E-04 5216 0.284E-02 0.188E-02 DAV: 5 -0.676838741298E+03 -0.10730E-05 -0.33184E-05 4928 0.117E-02 164 F= -.68919223E+03 E0= -.68919223E+03 d E =-.170575E-02 curvature: -2.73 expect dE=-0.992E-02 dE for cont linesearch -0.309E-04 ZBRENT: extrapolating opt : 0.5031 next Energy= -689.192269 (dE=-0.174E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676839181659E+03 -0.44143E-03 -0.42624E-02 4416 0.363E-01 0.767E-02 DAV: 2 -0.676839275746E+03 -0.94088E-04 -0.10847E-03 4992 0.570E-02 0.337E-02 DAV: 3 -0.676839269635E+03 0.61113E-05 -0.17269E-05 4320 0.949E-03 165 F= -.68919227E+03 E0= -.68919227E+03 d E =-.174832E-02 curvature: -3.44 expect dE=-0.162E-01 dE for cont linesearch -0.126E-06 trial: gam= 0.67701 g(F)= 0.435E-02 g(S)= 0.356E-03 ort = 0.571E-04 (trialstep = 0.205E+00) search vector abs. value= 0.457E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676840520382E+03 -0.12446E-02 -0.12852E-01 4288 0.637E-01 0.121E-01 DAV: 2 -0.676840761756E+03 -0.24137E-03 -0.29929E-03 4992 0.971E-02 0.712E-02 DAV: 3 -0.676840746163E+03 0.15593E-04 -0.68272E-05 5568 0.169E-02 0.428E-02 DAV: 4 -0.676840741192E+03 0.49717E-05 -0.55386E-05 4928 0.152E-02 166 F= -.68919314E+03 E0= -.68919314E+03 d E =-.870996E-03 trial-energy change: -0.000871 1 .order -0.000844 -0.000975 -0.000713 step: 0.7624(harm= 0.7624) dis= 0.00626 next Energy= -689.194082 (dE=-0.181E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676841950094E+03 -0.12039E-02 -0.95546E-01 4224 0.174E+00 0.328E-01 DAV: 2 -0.676843793352E+03 -0.18433E-02 -0.22754E-02 4992 0.267E-01 0.193E-01 DAV: 3 -0.676843670087E+03 0.12326E-03 -0.50333E-04 5504 0.462E-02 0.116E-01 DAV: 4 -0.676843632323E+03 0.37764E-04 -0.42787E-04 5088 0.422E-02 0.321E-02 DAV: 5 -0.676843630807E+03 0.15161E-05 -0.65462E-05 5344 0.185E-02 167 F= -.68919440E+03 E0= -.68919440E+03 d E =-.212564E-02 curvature: -3.67 expect dE=-0.172E-01 dE for cont linesearch -0.497E-04 trial: gam= 0.81923 g(F)= 0.458E-02 g(S)= 0.102E-03 ort = 0.787E-03 (trialstep = 0.317E+00) search vector abs. value= 0.366E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676845138002E+03 -0.15057E-02 -0.29870E-01 4224 0.987E-01 0.260E-01 DAV: 2 -0.676845769065E+03 -0.63106E-03 -0.74971E-03 5088 0.154E-01 0.942E-02 DAV: 3 -0.676845716800E+03 0.52265E-04 -0.16663E-04 5344 0.276E-02 0.549E-02 DAV: 4 -0.676845704752E+03 0.12048E-04 -0.10591E-04 5216 0.220E-02 0.149E-02 DAV: 5 -0.676845704721E+03 0.31156E-07 -0.15109E-05 4032 0.912E-03 168 F= -.68919565E+03 E0= -.68919565E+03 d E =-.125249E-02 trial-energy change: -0.001252 1 .order -0.001250 -0.001688 -0.000812 step: 0.6105(harm= 0.6105) dis= 0.00410 next Energy= -689.196025 (dE=-0.163E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676846382576E+03 -0.67782E-03 -0.25718E-01 4224 0.916E-01 0.241E-01 DAV: 2 -0.676846923845E+03 -0.54127E-03 -0.64071E-03 5088 0.143E-01 0.885E-02 DAV: 3 -0.676846876065E+03 0.47780E-04 -0.14212E-04 5344 0.255E-02 0.513E-02 DAV: 4 -0.676846864300E+03 0.11765E-04 -0.91738E-05 5216 0.204E-02 0.138E-02 DAV: 5 -0.676846864298E+03 0.20664E-08 -0.13264E-05 3968 0.847E-03 169 F= -.68919605E+03 E0= -.68919605E+03 d E =-.165032E-02 curvature: -2.10 expect dE=-0.756E-02 dE for cont linesearch -0.143E-06 trial: gam= 0.97055 g(F)= 0.347E-02 g(S)= 0.128E-03 ort = 0.501E-04 (trialstep = 0.360E+00) search vector abs. value= 0.382E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676846884586E+03 -0.20285E-04 -0.38974E-01 4224 0.111E+00 0.211E-01 DAV: 2 -0.676847666881E+03 -0.78230E-03 -0.92666E-03 5024 0.170E-01 0.128E-01 DAV: 3 -0.676847611892E+03 0.54989E-04 -0.18367E-04 5440 0.281E-02 0.793E-02 DAV: 4 -0.676847597650E+03 0.14242E-04 -0.17005E-04 5184 0.260E-02 0.184E-02 DAV: 5 -0.676847597728E+03 -0.78006E-07 -0.26359E-05 4480 0.120E-02 170 F= -.68919699E+03 E0= -.68919699E+03 d E =-.937177E-03 trial-energy change: -0.000937 1 .order -0.000927 -0.001315 -0.000539 step: 0.6105(harm= 0.6105) dis= 0.00429 next Energy= -689.197163 (dE=-0.111E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676847302100E+03 0.29555E-03 -0.18865E-01 4288 0.770E-01 0.148E-01 DAV: 2 -0.676847686713E+03 -0.38461E-03 -0.45252E-03 5056 0.119E-01 0.889E-02 DAV: 3 -0.676847660912E+03 0.25802E-04 -0.86472E-05 5440 0.193E-02 0.549E-02 DAV: 4 -0.676847654738E+03 0.61739E-05 -0.80232E-05 5184 0.178E-02 171 F= -.68919718E+03 E0= -.68919718E+03 d E =-.113314E-02 curvature: -3.20 expect dE=-0.103E-01 dE for cont linesearch -0.363E-05 trial: gam= 0.76481 g(F)= 0.296E-02 g(S)= 0.273E-03 ort =-0.208E-03 (trialstep = 0.410E+00) search vector abs. value= 0.253E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676845440961E+03 0.22200E-02 -0.30000E-01 4224 0.975E-01 0.196E-01 DAV: 2 -0.676845959299E+03 -0.51834E-03 -0.70533E-03 4992 0.148E-01 0.955E-02 DAV: 3 -0.676845907652E+03 0.51646E-04 -0.17294E-04 5568 0.273E-02 0.560E-02 DAV: 4 -0.676845898050E+03 0.96022E-05 -0.83627E-05 5216 0.190E-02 172 F= -.68919813E+03 E0= -.68919813E+03 d E =-.946918E-03 trial-energy change: -0.000947 1 .order -0.000878 -0.001261 -0.000495 step: 0.5628(harm= 0.6754) dis= 0.00309 next Energy= -689.198224 (dE=-0.104E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676844991356E+03 0.91630E-03 -0.41751E-02 4352 0.364E-01 0.750E-02 DAV: 2 -0.676845064322E+03 -0.72966E-04 -0.98154E-04 4992 0.554E-02 0.356E-02 DAV: 3 -0.676845058231E+03 0.60908E-05 -0.24456E-05 5184 0.104E-02 173 F= -.68919829E+03 E0= -.68919829E+03 d E =-.111226E-02 curvature: -2.28 expect dE=-0.591E-02 dE for cont linesearch -0.499E-04 ZBRENT: increasing intervall opt : 0.8682 next Energy= -689.198379 (dE=-0.120E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676842822936E+03 0.22414E-02 -0.16464E-01 4288 0.723E-01 0.147E-01 DAV: 2 -0.676843095369E+03 -0.27243E-03 -0.37726E-03 4992 0.109E-01 0.729E-02 DAV: 3 -0.676843066692E+03 0.28677E-04 -0.99149E-05 5568 0.207E-02 0.419E-02 DAV: 4 -0.676843062343E+03 0.43492E-05 -0.45741E-05 5216 0.142E-02 174 F= -.68919831E+03 E0= -.68919831E+03 d E =-.112483E-02 curvature: -3.91 expect dE=-0.233E-01 dE for cont linesearch -0.878E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7146 next Energy= -689.198350 (dE=-0.117E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676844059670E+03 -0.99298E-03 -0.41796E-02 4288 0.365E-01 0.720E-02 DAV: 2 -0.676844132566E+03 -0.72896E-04 -0.97991E-04 4992 0.554E-02 0.370E-02 DAV: 3 -0.676844124639E+03 0.79263E-05 -0.23269E-05 4928 0.101E-02 175 F= -.68919836E+03 E0= -.68919836E+03 d E =-.117729E-02 curvature: -2.52 expect dE=-0.101E-01 dE for cont linesearch -0.907E-06 trial: gam= 1.22014 g(F)= 0.390E-02 g(S)= 0.105E-03 ort = 0.954E-04 (trialstep = 0.284E+00) search vector abs. value= 0.419E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676842170264E+03 0.19623E-02 -0.25375E-01 4288 0.907E-01 0.182E-01 DAV: 2 -0.676842601110E+03 -0.43085E-03 -0.60361E-03 5056 0.140E-01 0.900E-02 DAV: 3 -0.676842553722E+03 0.47388E-04 -0.15382E-04 5504 0.258E-02 0.518E-02 DAV: 4 -0.676842544135E+03 0.95870E-05 -0.79746E-05 5248 0.184E-02 176 F= -.68919923E+03 E0= -.68919923E+03 d E =-.867642E-03 trial-energy change: -0.000868 1 .order -0.000846 -0.001171 -0.000520 step: 0.5118(harm= 0.5118) dis= 0.00407 next Energy= -689.199412 (dE=-0.105E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676840645111E+03 0.19086E-02 -0.16160E-01 4224 0.723E-01 0.149E-01 DAV: 2 -0.676840914182E+03 -0.26907E-03 -0.38033E-03 5024 0.111E-01 0.733E-02 DAV: 3 -0.676840887522E+03 0.26660E-04 -0.10186E-04 5536 0.211E-02 0.416E-02 DAV: 4 -0.676840884401E+03 0.31203E-05 -0.51913E-05 5248 0.149E-02 177 F= -.68919952E+03 E0= -.68919952E+03 d E =-.116188E-02 curvature: -2.60 expect dE=-0.564E-02 dE for cont linesearch -0.634E-05 trial: gam= 0.45206 g(F)= 0.211E-02 g(S)= 0.557E-04 ort = 0.320E-03 (trialstep = 0.330E+00) search vector abs. value= 0.110E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676840844813E+03 0.42708E-04 -0.10205E-01 4288 0.581E-01 0.134E-01 DAV: 2 -0.676841036309E+03 -0.19150E-03 -0.24506E-03 5120 0.900E-02 0.766E-02 DAV: 3 -0.676841016896E+03 0.19413E-04 -0.63385E-05 5408 0.172E-02 0.438E-02 DAV: 4 -0.676841014414E+03 0.24821E-05 -0.43631E-05 5248 0.135E-02 178 F= -.68920012E+03 E0= -.68920012E+03 d E =-.598723E-03 trial-energy change: -0.000599 1 .order -0.000560 -0.000763 -0.000357 step: 0.6203(harm= 0.6203) dis= 0.00268 next Energy= -689.200238 (dE=-0.718E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676840668425E+03 0.34847E-03 -0.79202E-02 4288 0.511E-01 0.119E-01 DAV: 2 -0.676840817897E+03 -0.14947E-03 -0.19187E-03 5152 0.795E-02 0.688E-02 DAV: 3 -0.676840802441E+03 0.15455E-04 -0.48867E-05 5344 0.151E-02 0.393E-02 DAV: 4 -0.676840800030E+03 0.24112E-05 -0.34097E-05 5216 0.120E-02 179 F= -.68920032E+03 E0= -.68920032E+03 d E =-.794888E-03 curvature: -1.48 expect dE=-0.313E-02 dE for cont linesearch -0.110E-06 trial: gam= 1.10241 g(F)= 0.209E-02 g(S)= 0.306E-04 ort = 0.286E-04 (trialstep = 0.274E+00) search vector abs. value= 0.156E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676840408107E+03 0.39433E-03 -0.92932E-02 4288 0.543E-01 0.101E-01 DAV: 2 -0.676840574750E+03 -0.16664E-03 -0.20846E-03 5088 0.821E-02 0.577E-02 DAV: 3 -0.676840560635E+03 0.14116E-04 -0.44471E-05 5504 0.139E-02 0.332E-02 DAV: 4 -0.676840557664E+03 0.29703E-05 -0.33661E-05 4704 0.122E-02 180 F= -.68920083E+03 E0= -.68920083E+03 d E =-.519306E-03 trial-energy change: -0.000519 1 .order -0.000496 -0.000590 -0.000401 step: 0.8579(harm= 0.8579) dis= 0.00415 next Energy= -689.201238 (dE=-0.922E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676838790184E+03 0.17705E-02 -0.41948E-01 4224 0.115E+00 0.212E-01 DAV: 2 -0.676839539113E+03 -0.74893E-03 -0.93489E-03 5088 0.174E-01 0.122E-01 DAV: 3 -0.676839475008E+03 0.64106E-04 -0.20061E-04 5568 0.295E-02 0.703E-02 DAV: 4 -0.676839459597E+03 0.15411E-04 -0.15016E-04 5152 0.257E-02 0.179E-02 DAV: 5 -0.676839461042E+03 -0.14454E-05 -0.23089E-05 4768 0.110E-02 181 F= -.68920135E+03 E0= -.68920135E+03 d E =-.103336E-02 curvature: -3.11 expect dE=-0.926E-02 dE for cont linesearch -0.594E-05 trial: gam= 1.28766 g(F)= 0.290E-02 g(S)= 0.791E-04 ort = 0.173E-03 (trialstep = 0.208E+00) search vector abs. value= 0.292E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676839100145E+03 0.35945E-03 -0.92226E-02 4288 0.551E-01 0.103E-01 DAV: 2 -0.676839270913E+03 -0.17077E-03 -0.20058E-03 5120 0.811E-02 0.541E-02 DAV: 3 -0.676839259100E+03 0.11814E-04 -0.41746E-05 5504 0.135E-02 0.330E-02 DAV: 4 -0.676839257172E+03 0.19278E-05 -0.27045E-05 4608 0.114E-02 182 F= -.68920192E+03 E0= -.68920192E+03 d E =-.567172E-03 trial-energy change: -0.000567 1 .order -0.000548 -0.000667 -0.000429 step: 0.5832(harm= 0.5832) dis= 0.00393 next Energy= -689.202282 (dE=-0.934E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676837874877E+03 0.13842E-02 -0.29927E-01 4224 0.993E-01 0.188E-01 DAV: 2 -0.676838415751E+03 -0.54087E-03 -0.64251E-03 5120 0.146E-01 0.997E-02 DAV: 3 -0.676838375535E+03 0.40216E-04 -0.13921E-04 5536 0.246E-02 0.603E-02 DAV: 4 -0.676838368437E+03 0.70983E-05 -0.89964E-05 5152 0.208E-02 183 F= -.68920241E+03 E0= -.68920241E+03 d E =-.106139E-02 curvature: -2.66 expect dE=-0.463E-02 dE for cont linesearch -0.170E-05 trial: gam= 0.57138 g(F)= 0.169E-02 g(S)= 0.452E-04 ort = 0.137E-03 (trialstep = 0.283E+00) search vector abs. value= 0.114E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676838924706E+03 -0.54917E-03 -0.69745E-02 4288 0.486E-01 0.916E-02 DAV: 2 -0.676839053390E+03 -0.12868E-03 -0.15271E-03 5248 0.725E-02 0.543E-02 DAV: 3 -0.676839043264E+03 0.10126E-04 -0.38787E-05 5280 0.137E-02 0.307E-02 DAV: 4 -0.676839041058E+03 0.22060E-05 -0.20815E-05 4192 0.103E-02 184 F= -.68920285E+03 E0= -.68920285E+03 d E =-.443033E-03 trial-energy change: -0.000443 1 .order -0.000413 -0.000514 -0.000312 step: 0.7206(harm= 0.7206) dis= 0.00359 next Energy= -689.203064 (dE=-0.654E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676839361660E+03 -0.31840E-03 -0.16532E-01 4224 0.748E-01 0.140E-01 DAV: 2 -0.676839660881E+03 -0.29922E-03 -0.35774E-03 5248 0.111E-01 0.842E-02 DAV: 3 -0.676839634660E+03 0.26222E-04 -0.91895E-05 5472 0.207E-02 0.475E-02 DAV: 4 -0.676839627995E+03 0.66646E-05 -0.50112E-05 5216 0.154E-02 185 F= -.68920308E+03 E0= -.68920308E+03 d E =-.672662E-03 curvature: -2.27 expect dE=-0.505E-02 dE for cont linesearch -0.878E-05 trial: gam= 1.53822 g(F)= 0.220E-02 g(S)= 0.222E-04 ort =-0.210E-03 (trialstep = 0.148E+00) search vector abs. value= 0.286E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676839962980E+03 -0.32832E-03 -0.44289E-02 4352 0.379E-01 0.574E-02 DAV: 2 -0.676840043020E+03 -0.80039E-04 -0.91236E-04 5120 0.550E-02 0.305E-02 DAV: 3 -0.676840038852E+03 0.41682E-05 -0.15692E-05 4032 0.873E-03 186 F= -.68920336E+03 E0= -.68920336E+03 d E =-.277519E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000278 1 .order -0.000268 -0.000282 -0.000255 step: 0.5922(harm= 1.5548) dis= 0.00472 next Energy= -689.204561 (dE=-0.148E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676840316601E+03 -0.27358E-03 -0.39552E-01 4224 0.113E+00 0.167E-01 DAV: 2 -0.676841015465E+03 -0.69886E-03 -0.79893E-03 5120 0.163E-01 0.917E-02 DAV: 3 -0.676840976233E+03 0.39232E-04 -0.15106E-04 5504 0.261E-02 0.560E-02 DAV: 4 -0.676840966427E+03 0.98069E-05 -0.11573E-04 5152 0.241E-02 0.133E-02 DAV: 5 -0.676840966712E+03 -0.28550E-06 -0.21051E-05 4480 0.107E-02 187 F= -.68920388E+03 E0= -.68920388E+03 d E =-.800099E-03 curvature: -6.23 expect dE=-0.146E-01 dE for cont linesearch -0.826E-04 ZBRENT: increasing intervall opt : 1.4805 next Energy= -689.203449 (dE=-0.367E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676838751650E+03 0.22148E-02 -0.15924E+00 4224 0.228E+00 0.332E-01 DAV: 2 -0.676841644677E+03 -0.28930E-02 -0.32759E-02 5120 0.329E-01 0.182E-01 DAV: 3 -0.676841480473E+03 0.16420E-03 -0.57675E-04 5504 0.512E-02 0.112E-01 DAV: 4 -0.676841438302E+03 0.42171E-04 -0.47983E-04 5184 0.487E-02 0.259E-02 DAV: 5 -0.676841440949E+03 -0.26471E-05 -0.91484E-05 5312 0.214E-02 188 F= -.68920352E+03 E0= -.68920352E+03 d E =-.440301E-03 curvature: 32.70 expect dE= 0.279E+00 dE for cont linesearch 0.244E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.8558 next Energy= -689.203964 (dE=-0.881E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676840016682E+03 0.14216E-02 -0.78682E-01 4224 0.160E+00 0.229E-01 DAV: 2 -0.676841410499E+03 -0.13938E-02 -0.16031E-02 5088 0.231E-01 0.130E-01 DAV: 3 -0.676841321042E+03 0.89458E-04 -0.29451E-04 5504 0.361E-02 0.807E-02 DAV: 4 -0.676841297496E+03 0.23546E-04 -0.24622E-04 5184 0.342E-02 0.188E-02 DAV: 5 -0.676841300218E+03 -0.27224E-05 -0.44495E-05 5056 0.148E-02 189 F= -.68920397E+03 E0= -.68920397E+03 d E =-.889259E-03 curvature: -1.09 expect dE=-0.373E-02 dE for cont linesearch -0.482E-08 trial: gam= 1.00738 g(F)= 0.337E-02 g(S)= 0.531E-04 ort = 0.112E-04 (trialstep = 0.255E+00) search vector abs. value= 0.325E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676841436359E+03 -0.13886E-03 -0.13350E-01 4224 0.665E-01 0.122E-01 DAV: 2 -0.676841673767E+03 -0.23741E-03 -0.28844E-03 5280 0.993E-02 0.802E-02 DAV: 3 -0.676841653299E+03 0.20468E-04 -0.68519E-05 5472 0.173E-02 0.471E-02 DAV: 4 -0.676841648114E+03 0.51852E-05 -0.44272E-05 5280 0.141E-02 190 F= -.68920462E+03 E0= -.68920462E+03 d E =-.644013E-03 trial-energy change: -0.000644 1 .order -0.000622 -0.000876 -0.000368 step: 0.4398(harm= 0.4398) dis= 0.00352 next Energy= -689.204726 (dE=-0.755E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676841493957E+03 0.15934E-03 -0.70132E-02 4288 0.482E-01 0.930E-02 DAV: 2 -0.676841622075E+03 -0.12812E-03 -0.15563E-03 5280 0.728E-02 0.593E-02 DAV: 3 -0.676841613327E+03 0.87477E-05 -0.36757E-05 5248 0.127E-02 191 F= -.68920479E+03 E0= -.68920479E+03 d E =-.822187E-03 curvature: -2.08 expect dE=-0.278E-02 dE for cont linesearch -0.539E-05 ZBRENT: extrapolating opt : 0.4863 next Energy= -689.204801 (dE=-0.829E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676841559271E+03 0.62804E-04 -0.41930E-03 4544 0.118E-01 0.280E-02 DAV: 2 -0.676841564382E+03 -0.51113E-05 -0.76854E-05 5344 0.170E-02 192 F= -.68920480E+03 E0= -.68920480E+03 d E =-.826712E-03 curvature: -2.61 expect dE=-0.427E-02 dE for cont linesearch -0.100E-06 trial: gam= 0.52374 g(F)= 0.161E-02 g(S)= 0.317E-04 ort =-0.353E-04 (trialstep = 0.301E+00) search vector abs. value= 0.105E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676841184922E+03 0.37435E-03 -0.66119E-02 4288 0.479E-01 0.120E-01 DAV: 2 -0.676841291215E+03 -0.10629E-03 -0.14205E-03 5312 0.706E-02 0.559E-02 DAV: 3 -0.676841279939E+03 0.11276E-04 -0.43064E-05 5280 0.138E-02 0.318E-02 DAV: 4 -0.676841279126E+03 0.81270E-06 -0.22007E-05 3968 0.106E-02 193 F= -.68920520E+03 E0= -.68920520E+03 d E =-.400738E-03 trial-energy change: -0.000401 1 .order -0.000395 -0.000488 -0.000303 step: 0.7928(harm= 0.7928) dis= 0.00416 next Energy= -689.205441 (dE=-0.642E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676840198963E+03 0.10810E-02 -0.17648E-01 4288 0.782E-01 0.194E-01 DAV: 2 -0.676840487750E+03 -0.28879E-03 -0.38473E-03 5312 0.116E-01 0.856E-02 DAV: 3 -0.676840459582E+03 0.28168E-04 -0.11662E-04 5472 0.225E-02 0.483E-02 DAV: 4 -0.676840456521E+03 0.30607E-05 -0.59701E-05 5248 0.172E-02 194 F= -.68920549E+03 E0= -.68920549E+03 d E =-.694062E-03 curvature: -2.57 expect dE=-0.499E-02 dE for cont linesearch -0.140E-06 trial: gam= 1.11748 g(F)= 0.182E-02 g(S)= 0.113E-03 ort = 0.240E-04 (trialstep = 0.278E+00) search vector abs. value= 0.151E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676838911550E+03 0.15480E-02 -0.76211E-02 4288 0.508E-01 0.120E-01 DAV: 2 -0.676839005008E+03 -0.93458E-04 -0.17692E-03 5280 0.795E-02 0.590E-02 DAV: 3 -0.676838990620E+03 0.14388E-04 -0.73439E-05 5376 0.179E-02 0.332E-02 DAV: 4 -0.676838989566E+03 0.10533E-05 -0.21942E-05 4000 0.107E-02 195 F= -.68920593E+03 E0= -.68920593E+03 d E =-.438819E-03 trial-energy change: -0.000439 1 .order -0.000428 -0.000546 -0.000310 step: 0.6438(harm= 0.6438) dis= 0.00413 next Energy= -689.206125 (dE=-0.632E-03) reached required accuracy - stopping structural energy minimisation