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 : 4 types and 96 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 0.315662891639E+04 0.31566E+04 -0.16597E+05 1792 0.156E+03 DAV: 2 -0.808858583264E+02 -0.32375E+04 -0.30964E+04 2560 0.320E+02 DAV: 3 -0.549487850049E+03 -0.46860E+03 -0.46629E+03 2176 0.129E+02 DAV: 4 -0.559128074613E+03 -0.96402E+01 -0.96018E+01 2304 0.214E+01 DAV: 5 -0.559344066833E+03 -0.21599E+00 -0.21558E+00 2272 0.294E+00 0.918E+01 DAV: 6 -0.498249081268E+03 0.61095E+02 -0.20893E+02 2272 0.316E+01 0.436E+01 DAV: 7 -0.499570297928E+03 -0.13212E+01 -0.19812E+01 2272 0.125E+01 0.251E+01 DAV: 8 -0.503519064165E+03 -0.39488E+01 -0.69697E+01 2208 0.149E+01 0.153E+01 DAV: 9 -0.501332831004E+03 0.21862E+01 -0.48320E+00 2368 0.526E+00 0.824E+00 DAV: 10 -0.498003858469E+03 0.33290E+01 -0.23214E+00 2368 0.606E+00 0.480E+00 DAV: 11 -0.496977297358E+03 0.10266E+01 -0.74797E-01 2240 0.251E+00 0.404E+00 DAV: 12 -0.495900301730E+03 0.10770E+01 -0.11840E-01 2336 0.196E+00 0.404E+00 DAV: 13 -0.497670587699E+03 -0.17703E+01 -0.44789E-01 2464 0.496E+00 0.109E+01 DAV: 14 -0.496488717699E+03 0.11819E+01 -0.50129E-01 2240 0.132E+00 0.995E+00 DAV: 15 -0.496328889517E+03 0.15983E+00 -0.27285E-02 2176 0.344E-01 0.933E+00 DAV: 16 -0.496329077699E+03 -0.18818E-03 -0.10616E-03 2368 0.608E-02 0.932E+00 DAV: 17 -0.496297714323E+03 0.31363E-01 -0.11310E-03 1952 0.584E-02 0.906E+00 DAV: 18 -0.495437654997E+03 0.86006E+00 -0.12736E-01 2656 0.108E+00 0.636E+00 DAV: 19 -0.495333270917E+03 0.10438E+00 -0.11409E+00 2368 0.163E+00 0.316E+00 DAV: 20 -0.495306933015E+03 0.26338E-01 -0.19398E-01 2368 0.700E-01 0.405E+00 DAV: 21 -0.495181427735E+03 0.12551E+00 -0.20960E-02 2272 0.510E-01 0.303E+00 DAV: 22 -0.495188647816E+03 -0.72201E-02 -0.81005E-03 2080 0.178E-01 0.293E+00 DAV: 23 -0.495182589897E+03 0.60579E-02 -0.26590E-02 2240 0.301E-01 0.270E+00 DAV: 24 -0.495212310503E+03 -0.29721E-01 -0.49971E-02 2592 0.262E-01 0.282E+00 DAV: 25 -0.495192841965E+03 0.19469E-01 -0.32565E-02 2208 0.183E-01 0.158E+00 DAV: 26 -0.495207412402E+03 -0.14570E-01 -0.75384E-03 2176 0.158E-01 0.119E+00 DAV: 27 -0.495204613071E+03 0.27993E-02 -0.19489E-03 2240 0.681E-02 0.105E+00 DAV: 28 -0.495201416443E+03 0.31966E-02 -0.98187E-04 2016 0.593E-02 0.986E-01 DAV: 29 -0.495175230831E+03 0.26186E-01 -0.26348E-03 2208 0.224E-01 0.903E-01 DAV: 30 -0.495159820496E+03 0.15410E-01 -0.21278E-02 2208 0.195E-01 0.255E-01 DAV: 31 -0.495160582393E+03 -0.76190E-03 -0.11667E-03 2144 0.667E-02 0.340E-01 DAV: 32 -0.495161470161E+03 -0.88777E-03 -0.24497E-03 1792 0.861E-02 0.504E-01 DAV: 33 -0.495161346863E+03 0.12330E-03 -0.79754E-04 1984 0.374E-02 0.409E-01 DAV: 34 -0.495160604086E+03 0.74278E-03 -0.53977E-04 1568 0.400E-02 0.282E-01 DAV: 35 -0.495160607236E+03 -0.31501E-05 -0.12627E-04 1632 0.322E-02 1 F= -.50012387E+03 E0= -.50008799E+03 d E =-.500124E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.177E+01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.177E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.493700274415E+03 0.14603E+01 -0.27998E+02 1792 0.401E+01 0.179E+01 DAV: 2 -0.496954176895E+03 -0.32539E+01 -0.14203E+01 2304 0.878E+00 0.131E+01 DAV: 3 -0.496603764771E+03 0.35041E+00 -0.61378E+00 2560 0.823E+00 0.753E+00 DAV: 4 -0.495512893442E+03 0.10909E+01 -0.11141E+00 2272 0.281E+00 0.515E+00 DAV: 5 -0.494202205728E+03 0.13107E+01 -0.90485E-01 2208 0.362E+00 0.291E+00 DAV: 6 -0.494156747502E+03 0.45458E-01 -0.28572E-01 2240 0.105E+00 0.264E+00 DAV: 7 -0.494154545019E+03 0.22025E-02 -0.13701E-02 2272 0.176E-01 0.271E+00 DAV: 8 -0.494158049980E+03 -0.35050E-02 -0.47154E-03 2240 0.653E-02 0.262E+00 DAV: 9 -0.494159965433E+03 -0.19155E-02 -0.21559E-03 1920 0.416E-02 0.259E+00 DAV: 10 -0.494178796980E+03 -0.18832E-01 -0.54122E-02 2272 0.300E-01 0.365E+00 DAV: 11 -0.494166729154E+03 0.12068E-01 -0.38663E-01 2176 0.596E-01 0.189E+00 DAV: 12 -0.494165579863E+03 0.11493E-02 -0.26429E-01 2208 0.739E-01 0.329E+00 DAV: 13 -0.494170933748E+03 -0.53539E-02 -0.20197E-01 2176 0.356E-01 0.342E+00 DAV: 14 -0.494162142507E+03 0.87912E-02 -0.69067E-03 2144 0.149E-01 0.287E+00 DAV: 15 -0.494153871897E+03 0.82706E-02 -0.35807E-03 2176 0.129E-01 0.231E+00 DAV: 16 -0.494159850746E+03 -0.59788E-02 -0.71343E-03 2176 0.170E-01 0.187E+00 DAV: 17 -0.494139333912E+03 0.20517E-01 -0.33576E-03 2176 0.179E-01 0.114E+00 DAV: 18 -0.494132255141E+03 0.70788E-02 -0.36610E-03 2304 0.117E-01 0.100E+00 DAV: 19 -0.494130356477E+03 0.18987E-02 -0.11845E-03 2144 0.627E-02 0.908E-01 DAV: 20 -0.494124298897E+03 0.60576E-02 -0.23024E-03 2304 0.903E-02 0.794E-01 DAV: 21 -0.494120044506E+03 0.42544E-02 -0.39056E-03 2528 0.927E-02 0.494E-01 DAV: 22 -0.494118607693E+03 0.14368E-02 -0.38166E-03 2304 0.770E-02 0.244E-01 DAV: 23 -0.494118550112E+03 0.57581E-04 -0.26938E-04 2016 0.292E-02 2 F= -.49907435E+03 E0= -.49903933E+03 d E =0.104953E+01 trial-energy change: 1.049525 1 .order 1.071651 -1.772678 3.915979 step: 0.3167(harm= 0.3116) dis= 0.01477 next Energy= -500.405250 (dE=-0.281E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.495233661548E+03 -0.11151E+01 -0.13049E+02 1792 0.275E+01 0.111E+01 DAV: 2 -0.496363222737E+03 -0.11296E+01 -0.95347E+00 2336 0.583E+00 0.674E+00 DAV: 3 -0.496921687464E+03 -0.55846E+00 -0.14856E+00 2464 0.469E+00 0.106E+01 DAV: 4 -0.495649519988E+03 0.12722E+01 -0.21883E+00 2464 0.296E+00 0.433E+00 DAV: 5 -0.495580617934E+03 0.68902E-01 -0.91705E-01 2528 0.168E+00 0.377E+00 DAV: 6 -0.495837245662E+03 -0.25663E+00 -0.24141E+00 2208 0.102E+00 0.586E+00 DAV: 7 -0.495528105721E+03 0.30914E+00 -0.11966E-01 2176 0.693E-01 0.365E+00 DAV: 8 -0.495475219091E+03 0.52887E-01 -0.25987E-01 2304 0.452E-01 0.222E+00 DAV: 9 -0.495470310525E+03 0.49086E-02 -0.19785E-01 2272 0.316E-01 0.259E+00 DAV: 10 -0.495448488027E+03 0.21822E-01 -0.11856E-02 2144 0.145E-01 0.146E+00 DAV: 11 -0.495444422892E+03 0.40651E-02 -0.33034E-02 2528 0.181E-01 0.121E+00 DAV: 12 -0.495455430288E+03 -0.11007E-01 -0.22361E-02 2208 0.150E-01 0.209E+00 DAV: 13 -0.495448649300E+03 0.67810E-02 -0.41514E-02 2304 0.193E-01 0.132E+00 DAV: 14 -0.495440610660E+03 0.80386E-02 -0.25956E-02 2176 0.141E-01 0.510E-01 DAV: 15 -0.495441210590E+03 -0.59993E-03 -0.14165E-02 2272 0.902E-02 0.607E-01 DAV: 16 -0.495439589108E+03 0.16215E-02 -0.19583E-03 2080 0.463E-02 0.975E-02 DAV: 17 -0.495440002507E+03 -0.41340E-03 -0.11098E-03 1632 0.212E-02 0.354E-01 DAV: 18 -0.495439707150E+03 0.29536E-03 -0.16151E-03 1536 0.192E-02 0.121E-01 DAV: 19 -0.495439716343E+03 -0.91931E-05 -0.83013E-05 1504 0.109E-02 3 F= -.50040029E+03 E0= -.50036393E+03 d E =-.276413E+00 curvature: -0.16 expect dE=-0.806E-01 dE for cont linesearch -0.329E-06 trial: gam= 0.29300 g(F)= 0.517E+00 g(S)= 0.000E+00 ort =-0.193E-02 (trialstep = 0.863E+00) search vector abs. value= 0.668E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.495613344721E+03 -0.17364E+00 -0.50974E+01 1792 0.170E+01 0.316E+00 DAV: 2 -0.496617302983E+03 -0.10040E+01 -0.16917E+00 2272 0.344E+00 0.744E+00 DAV: 3 -0.495710637671E+03 0.90667E+00 -0.52481E-01 2240 0.197E+00 0.202E+00 DAV: 4 -0.495910602672E+03 -0.19997E+00 -0.10944E+00 2304 0.928E-01 0.378E+00 DAV: 5 -0.495734911375E+03 0.17569E+00 -0.42530E-01 2240 0.602E-01 0.246E+00 DAV: 6 -0.495702343400E+03 0.32568E-01 -0.37972E-01 2208 0.445E-01 0.160E+00 DAV: 7 -0.495697597463E+03 0.47459E-02 -0.74890E-02 2368 0.340E-01 0.905E-01 DAV: 8 -0.495694794584E+03 0.28029E-02 -0.39396E-02 2368 0.226E-01 0.111E+00 DAV: 9 -0.495694437134E+03 0.35745E-03 -0.58556E-02 2304 0.156E-01 0.101E+00 DAV: 10 -0.495692251481E+03 0.21857E-02 -0.16646E-02 2304 0.139E-01 0.778E-01 DAV: 11 -0.495689675666E+03 0.25758E-02 -0.19301E-03 2112 0.676E-02 0.334E-01 DAV: 12 -0.495690130874E+03 -0.45521E-03 -0.67442E-04 2112 0.388E-02 0.439E-01 DAV: 13 -0.495689842316E+03 0.28856E-03 -0.74111E-04 1664 0.265E-02 0.298E-01 DAV: 14 -0.495689399616E+03 0.44270E-03 -0.18257E-03 1536 0.329E-02 0.125E-01 DAV: 15 -0.495689356284E+03 0.43332E-04 -0.26722E-04 1408 0.146E-02 4 F= -.50065256E+03 E0= -.50061677E+03 d E =-.252271E+00 trial-energy change: -0.252271 1 .order -0.253637 -0.446244 -0.061030 step: 1.0036(harm= 1.0001) dis= 0.02472 next Energy= -500.657510 (dE=-0.257E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.495691717918E+03 -0.23183E-02 -0.13453E+00 1856 0.276E+00 0.504E-01 DAV: 2 -0.495732355929E+03 -0.40638E-01 -0.46798E-02 2240 0.539E-01 0.187E+00 DAV: 3 -0.495695486283E+03 0.36870E-01 -0.61764E-02 2080 0.323E-01 0.614E-01 DAV: 4 -0.495711195493E+03 -0.15709E-01 -0.11211E-01 2368 0.193E-01 0.216E+00 DAV: 5 -0.495697592402E+03 0.13603E-01 -0.11373E-01 2528 0.141E-01 0.859E-01 DAV: 6 -0.495693770077E+03 0.38223E-02 -0.11289E-02 2176 0.946E-02 0.111E-01 DAV: 7 -0.495693860477E+03 -0.90400E-04 -0.15491E-03 2144 0.569E-02 0.174E-01 DAV: 8 -0.495693815742E+03 0.44735E-04 -0.10410E-03 1696 0.371E-02 0.134E-01 DAV: 9 -0.495693718144E+03 0.97598E-04 -0.26856E-04 1600 0.243E-02 5 F= -.50065742E+03 E0= -.50062186E+03 d E =-.257137E+00 curvature: -0.65 expect dE=-0.561E+00 dE for cont linesearch -0.991E-06 trial: gam= 1.68417 g(F)= 0.868E+00 g(S)= 0.000E+00 ort =-0.101E-02 (trialstep = 0.216E+00) search vector abs. value= 0.276E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.495821461649E+03 -0.12765E+00 -0.14953E+01 1792 0.908E+00 0.131E+00 DAV: 2 -0.496017564810E+03 -0.19610E+00 -0.48278E-01 2176 0.145E+00 0.303E+00 DAV: 3 -0.495860018892E+03 0.15755E+00 -0.65396E-02 2432 0.798E-01 0.168E+00 DAV: 4 -0.495856499496E+03 0.35194E-02 -0.15205E-01 2112 0.408E-01 0.158E+00 DAV: 5 -0.495874560199E+03 -0.18061E-01 -0.24732E-01 2304 0.301E-01 0.263E+00 DAV: 6 -0.495843550197E+03 0.31010E-01 -0.13056E-01 2400 0.208E-01 0.616E-01 DAV: 7 -0.495847025746E+03 -0.34755E-02 -0.22848E-02 2240 0.166E-01 0.974E-01 DAV: 8 -0.495847457807E+03 -0.43206E-03 -0.52341E-03 2240 0.178E-01 0.946E-01 DAV: 9 -0.495842659345E+03 0.47985E-02 -0.18486E-03 2112 0.859E-02 0.386E-01 DAV: 10 -0.495842035601E+03 0.62374E-03 -0.26871E-03 2176 0.458E-02 0.739E-02 DAV: 11 -0.495842268950E+03 -0.23335E-03 -0.29148E-04 1600 0.296E-02 0.218E-01 DAV: 12 -0.495842106212E+03 0.16274E-03 -0.80728E-04 1504 0.284E-02 0.122E-01 DAV: 13 -0.495842050303E+03 0.55909E-04 -0.23284E-05 1408 0.112E-02 6 F= -.50080680E+03 E0= -.50077227E+03 d E =-.149375E+00 trial-energy change: -0.149375 1 .order -0.149374 -0.186996 -0.111752 step: 0.5364(harm= 0.5364) dis= 0.02929 next Energy= -500.889786 (dE=-0.232E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.495879202046E+03 -0.37096E-01 -0.32977E+01 1792 0.135E+01 0.194E+00 DAV: 2 -0.496213863830E+03 -0.33466E+00 -0.10320E+00 2240 0.218E+00 0.334E+00 DAV: 3 -0.495945580379E+03 0.26828E+00 -0.13901E-01 2400 0.122E+00 0.185E+00 DAV: 4 -0.495978763580E+03 -0.33183E-01 -0.31009E-01 2144 0.587E-01 0.248E+00 DAV: 5 -0.495972618078E+03 0.61455E-02 -0.21019E-02 2176 0.615E-01 0.196E+00 DAV: 6 -0.495933422337E+03 0.39196E-01 -0.52989E-02 2176 0.323E-01 0.170E+00 DAV: 7 -0.495929321706E+03 0.41006E-02 -0.98779E-02 2432 0.164E-01 0.121E+00 DAV: 8 -0.495936633759E+03 -0.73121E-02 -0.54395E-02 2368 0.189E-01 0.142E+00 DAV: 9 -0.495924692516E+03 0.11941E-01 -0.21760E-02 2208 0.156E-01 0.182E-01 DAV: 10 -0.495925987866E+03 -0.12954E-02 -0.17074E-03 2304 0.718E-02 0.549E-01 DAV: 11 -0.495925534795E+03 0.45307E-03 -0.55409E-04 1920 0.797E-02 0.444E-01 DAV: 12 -0.495924649461E+03 0.88533E-03 -0.26495E-03 1600 0.434E-02 0.475E-02 DAV: 13 -0.495924776402E+03 -0.12694E-03 -0.40066E-05 1536 0.159E-02 0.156E-01 DAV: 14 -0.495924679110E+03 0.97292E-04 -0.12590E-05 1440 0.116E-02 7 F= -.50089110E+03 E0= -.50085796E+03 d E =-.233674E+00 curvature: -0.85 expect dE=-0.343E+00 dE for cont linesearch -0.211E-04 trial: gam= 0.43267 g(F)= 0.401E+00 g(S)= 0.000E+00 ort = 0.826E-02 (trialstep = 0.280E+00) search vector abs. value= 0.925E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.495997288356E+03 -0.72512E-01 -0.11958E+01 1792 0.821E+00 0.151E+00 DAV: 2 -0.496494537692E+03 -0.49725E+00 -0.42712E-01 2272 0.190E+00 0.713E+00 DAV: 3 -0.496009675122E+03 0.48486E+00 -0.18535E-01 2304 0.126E+00 0.547E-01 DAV: 4 -0.496014230023E+03 -0.45549E-02 -0.44712E-02 2304 0.358E-01 0.814E-01 DAV: 5 -0.496030606488E+03 -0.16376E-01 -0.19277E-01 2464 0.202E-01 0.215E+00 DAV: 6 -0.496012344969E+03 0.18262E-01 -0.29848E-02 2400 0.178E-01 0.472E-01 DAV: 7 -0.496011866200E+03 0.47877E-03 -0.83511E-03 2304 0.129E-01 0.320E-01 DAV: 8 -0.496011703217E+03 0.16298E-03 -0.24656E-03 2304 0.842E-02 0.195E-01 DAV: 9 -0.496011705387E+03 -0.21705E-05 -0.33053E-04 2048 0.472E-02 8 F= -.50097724E+03 E0= -.50094379E+03 d E =-.861424E-01 trial-energy change: -0.086142 1 .order -0.084849 -0.113211 -0.056486 step: 0.5037(harm= 0.5587) dis= 0.01835 next Energy= -501.000469 (dE=-0.109E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496033699193E+03 -0.21996E-01 -0.76405E+00 1792 0.657E+00 0.134E+00 DAV: 2 -0.496553167443E+03 -0.51947E+00 -0.32356E-01 2336 0.176E+00 0.717E+00 DAV: 3 -0.496040563598E+03 0.51260E+00 -0.12509E-01 2336 0.125E+00 0.838E-01 DAV: 4 -0.496069070986E+03 -0.28507E-01 -0.11871E-01 2272 0.414E-01 0.197E+00 DAV: 5 -0.496049576772E+03 0.19494E-01 -0.11390E-01 2304 0.222E-01 0.128E+00 DAV: 6 -0.496046363876E+03 0.32129E-02 -0.10601E-02 2176 0.213E-01 0.962E-01 DAV: 7 -0.496044648611E+03 0.17153E-02 -0.37999E-02 2176 0.170E-01 0.825E-01 DAV: 8 -0.496041564331E+03 0.30843E-02 -0.23631E-03 2080 0.101E-01 0.211E-01 DAV: 9 -0.496041539825E+03 0.24507E-04 -0.22718E-03 2080 0.473E-02 0.145E-01 DAV: 10 -0.496041545283E+03 -0.54587E-05 -0.41787E-04 1600 0.221E-02 9 F= -.50100630E+03 E0= -.50097424E+03 d E =-.115202E+00 curvature: -0.61 expect dE=-0.210E+00 dE for cont linesearch -0.204E-02 trial: gam= 0.73317 g(F)= 0.342E+00 g(S)= 0.000E+00 ort = 0.555E-01 (trialstep = 0.325E+00) search vector abs. value= 0.921E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496131852175E+03 -0.90312E-01 -0.14182E+01 1792 0.896E+00 0.160E+00 DAV: 2 -0.496852917214E+03 -0.72107E+00 -0.54253E-01 2336 0.218E+00 0.741E+00 DAV: 3 -0.496150149717E+03 0.70277E+00 -0.16644E-01 2304 0.145E+00 0.113E+00 DAV: 4 -0.496167779703E+03 -0.17630E-01 -0.10175E-01 2304 0.482E-01 0.185E+00 DAV: 5 -0.496170861443E+03 -0.30817E-02 -0.85101E-03 2112 0.363E-01 0.177E+00 DAV: 6 -0.496155530779E+03 0.15331E-01 -0.31868E-02 2304 0.219E-01 0.147E+00 DAV: 7 -0.496151329266E+03 0.42015E-02 -0.57950E-02 2528 0.138E-01 0.891E-01 DAV: 8 -0.496151020793E+03 0.30847E-03 -0.12624E-02 2368 0.124E-01 0.679E-01 DAV: 9 -0.496149923830E+03 0.10970E-02 -0.86011E-04 2144 0.606E-02 0.512E-01 DAV: 10 -0.496148723973E+03 0.11999E-02 -0.18093E-04 1888 0.554E-02 0.130E-01 DAV: 11 -0.496148670205E+03 0.53768E-04 -0.13213E-04 1472 0.246E-02 10 F= -.50111119E+03 E0= -.50107885E+03 d E =-.104890E+00 trial-energy change: -0.104890 1 .order -0.105767 -0.124334 -0.087200 step: 1.0872(harm= 1.0872) dis= 0.03591 next Energy= -501.214452 (dE=-0.208E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496163522653E+03 -0.14799E-01 -0.78229E+01 1792 0.211E+01 0.345E+00 DAV: 2 -0.498291101139E+03 -0.21276E+01 -0.30054E+00 2304 0.453E+00 0.117E+01 DAV: 3 -0.496267147804E+03 0.20240E+01 -0.63718E-01 2272 0.268E+00 0.186E+00 DAV: 4 -0.496314881684E+03 -0.47734E-01 -0.29072E-01 2272 0.934E-01 0.244E+00 DAV: 5 -0.496345262723E+03 -0.30381E-01 -0.59244E-02 2080 0.780E-01 0.285E+00 DAV: 6 -0.496394395925E+03 -0.49133E-01 -0.58227E-01 2272 0.404E-01 0.411E+00 DAV: 7 -0.496278236742E+03 0.11616E+00 -0.11279E-01 2368 0.399E-01 0.188E+00 DAV: 8 -0.496261313385E+03 0.16923E-01 -0.88835E-02 2336 0.316E-01 0.743E-01 DAV: 9 -0.496259117275E+03 0.21961E-02 -0.38018E-03 2144 0.124E-01 0.236E-01 DAV: 10 -0.496259625471E+03 -0.50820E-03 -0.23072E-03 2016 0.615E-02 0.415E-01 DAV: 11 -0.496259050182E+03 0.57529E-03 -0.39030E-04 1984 0.576E-02 0.223E-01 DAV: 12 -0.496258846642E+03 0.20354E-03 -0.13033E-04 1536 0.359E-02 0.100E-01 DAV: 13 -0.496258826133E+03 0.20508E-04 -0.51401E-05 1440 0.170E-02 11 F= -.50121549E+03 E0= -.50118325E+03 d E =-.209193E+00 curvature: -1.31 expect dE=-0.619E+00 dE for cont linesearch -0.192E-05 trial: gam= 1.64624 g(F)= 0.474E+00 g(S)= 0.000E+00 ort = 0.116E-02 (trialstep = 0.148E+00) search vector abs. value= 0.297E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496306128207E+03 -0.47282E-01 -0.92100E+00 1792 0.717E+00 0.794E-01 DAV: 2 -0.496330591832E+03 -0.24464E-01 -0.20406E-01 2176 0.995E-01 0.126E+00 DAV: 3 -0.496359914462E+03 -0.29323E-01 -0.15190E-02 2336 0.362E-01 0.230E+00 DAV: 4 -0.496322682713E+03 0.37232E-01 -0.43602E-02 2272 0.291E-01 0.714E-01 DAV: 5 -0.496330853157E+03 -0.81704E-02 -0.93466E-02 2400 0.164E-01 0.160E+00 DAV: 6 -0.496321583550E+03 0.92696E-02 -0.34312E-02 2464 0.147E-01 0.390E-01 DAV: 7 -0.496321478416E+03 0.10513E-03 -0.52414E-03 2336 0.101E-01 0.381E-01 DAV: 8 -0.496320999815E+03 0.47860E-03 -0.64095E-04 2176 0.636E-02 0.185E-01 DAV: 9 -0.496320828817E+03 0.17100E-03 -0.20551E-04 1568 0.316E-02 0.290E-02 DAV: 10 -0.496320831508E+03 -0.26912E-05 -0.38324E-05 1536 0.129E-02 12 F= -.50127629E+03 E0= -.50124464E+03 d E =-.608012E-01 trial-energy change: -0.060801 1 .order -0.060763 -0.070277 -0.051248 step: 0.5458(harm= 0.5458) dis= 0.03155 next Energy= -501.345265 (dE=-0.130E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496285083680E+03 0.35745E-01 -0.66794E+01 1792 0.193E+01 0.214E+00 DAV: 2 -0.496510300624E+03 -0.22522E+00 -0.15196E+00 2176 0.275E+00 0.252E+00 DAV: 3 -0.496533187679E+03 -0.22887E-01 -0.11330E-01 2432 0.113E+00 0.294E+00 DAV: 4 -0.496398575365E+03 0.13461E+00 -0.18171E-01 2272 0.749E-01 0.101E+00 DAV: 5 -0.496451611501E+03 -0.53036E-01 -0.31933E-01 2336 0.473E-01 0.344E+00 DAV: 6 -0.496402222291E+03 0.49389E-01 -0.32592E-01 2368 0.347E-01 0.161E+00 DAV: 7 -0.496405162834E+03 -0.29405E-02 -0.58627E-02 2432 0.290E-01 0.143E+00 DAV: 8 -0.496418399352E+03 -0.13237E-01 -0.55507E-03 2272 0.316E-01 0.198E+00 DAV: 9 -0.496395417085E+03 0.22982E-01 -0.13647E-02 2048 0.159E-01 0.717E-01 DAV: 10 -0.496393473442E+03 0.19436E-02 -0.84050E-04 2240 0.635E-02 0.241E-01 DAV: 11 -0.496393309449E+03 0.16399E-03 -0.41220E-04 1664 0.351E-02 0.111E-01 DAV: 12 -0.496393266693E+03 0.42756E-04 -0.29202E-04 1536 0.200E-02 13 F= -.50134512E+03 E0= -.50131401E+03 d E =-.129630E+00 curvature: -1.71 expect dE=-0.439E+00 dE for cont linesearch -0.406E-07 trial: gam= 0.40106 g(F)= 0.258E+00 g(S)= 0.000E+00 ort =-0.266E-03 (trialstep = 0.227E+00) search vector abs. value= 0.736E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496430444314E+03 -0.37135E-01 -0.62292E+00 1792 0.588E+00 0.101E+00 DAV: 2 -0.496469387894E+03 -0.38944E-01 -0.16025E-01 2304 0.866E-01 0.218E+00 DAV: 3 -0.496479634033E+03 -0.10246E-01 -0.22524E-01 2336 0.449E-01 0.205E+00 DAV: 4 -0.496443793136E+03 0.35841E-01 -0.10450E-02 2304 0.276E-01 0.829E-01 DAV: 5 -0.496453474984E+03 -0.96818E-02 -0.13051E-01 2496 0.179E-01 0.153E+00 DAV: 6 -0.496441115096E+03 0.12360E-01 -0.45692E-02 2336 0.152E-01 0.366E-01 DAV: 7 -0.496441166014E+03 -0.50918E-04 -0.88418E-03 2272 0.104E-01 0.396E-01 DAV: 8 -0.496440643914E+03 0.52210E-03 -0.46549E-03 2208 0.532E-02 0.114E-01 DAV: 9 -0.496440601617E+03 0.42296E-04 -0.25880E-04 1568 0.190E-02 14 F= -.50139306E+03 E0= -.50136228E+03 d E =-.479333E-01 trial-energy change: -0.047933 1 .order -0.047859 -0.058551 -0.037167 step: 0.6227(harm= 0.6227) dis= 0.02021 next Energy= -501.425283 (dE=-0.802E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496441303085E+03 -0.65917E-03 -0.18821E+01 1792 0.102E+01 0.173E+00 DAV: 2 -0.496519299844E+03 -0.77997E-01 -0.47252E-01 2304 0.148E+00 0.253E+00 DAV: 3 -0.496589091992E+03 -0.69792E-01 -0.52863E-01 2464 0.816E-01 0.235E+00 DAV: 4 -0.496503544333E+03 0.85548E-01 -0.45960E-02 2336 0.448E-01 0.190E+00 DAV: 5 -0.496523620053E+03 -0.20076E-01 -0.12772E-01 2560 0.413E-01 0.313E+00 DAV: 6 -0.496484486730E+03 0.39133E-01 -0.77533E-02 2528 0.331E-01 0.152E+00 DAV: 7 -0.496472820945E+03 0.11666E-01 -0.33832E-02 2144 0.210E-01 0.281E-01 DAV: 8 -0.496472942224E+03 -0.12128E-03 -0.57254E-03 2208 0.836E-02 0.240E-01 DAV: 9 -0.496477419135E+03 -0.44769E-02 -0.38850E-03 2112 0.998E-02 0.101E+00 DAV: 10 -0.496473313995E+03 0.41051E-02 -0.66353E-04 1632 0.535E-02 0.390E-01 DAV: 11 -0.496472822408E+03 0.49159E-03 -0.19369E-04 1632 0.279E-02 0.192E-01 DAV: 12 -0.496472703222E+03 0.11919E-03 -0.61958E-05 1536 0.181E-02 0.848E-02 DAV: 13 -0.496472679172E+03 0.24050E-04 -0.14542E-05 1536 0.940E-03 15 F= -.50142628E+03 E0= -.50139592E+03 d E =-.811612E-01 curvature: -0.89 expect dE=-0.212E+00 dE for cont linesearch -0.220E-04 trial: gam= 0.91712 g(F)= 0.238E+00 g(S)= 0.000E+00 ort = 0.426E-02 (trialstep = 0.261E+00) search vector abs. value= 0.865E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496513022361E+03 -0.40319E-01 -0.71641E+00 1792 0.631E+00 0.769E-01 DAV: 2 -0.496573214344E+03 -0.60192E-01 -0.14657E-01 2176 0.916E-01 0.200E+00 DAV: 3 -0.496534096756E+03 0.39118E-01 -0.15347E-02 2304 0.422E-01 0.143E+00 DAV: 4 -0.496527548618E+03 0.65481E-02 -0.34203E-02 2272 0.241E-01 0.769E-01 DAV: 5 -0.496528261033E+03 -0.71241E-03 -0.16487E-02 2240 0.171E-01 0.107E+00 DAV: 6 -0.496526850155E+03 0.14109E-02 -0.47521E-02 2336 0.105E-01 0.829E-01 DAV: 7 -0.496524266553E+03 0.25836E-02 -0.65639E-03 2112 0.840E-02 0.142E-01 DAV: 8 -0.496524294732E+03 -0.28179E-04 -0.34939E-04 2176 0.436E-02 16 F= -.50147975E+03 E0= -.50145040E+03 d E =-.534713E-01 trial-energy change: -0.053471 1 .order -0.053159 -0.063119 -0.043199 step: 0.8260(harm= 0.8260) dis= 0.02867 next Energy= -501.526286 (dE=-0.100E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496516165565E+03 0.81010E-02 -0.33704E+01 1792 0.137E+01 0.173E+00 DAV: 2 -0.496776729904E+03 -0.26056E+00 -0.74830E-01 2176 0.216E+00 0.267E+00 DAV: 3 -0.496574666141E+03 0.20206E+00 -0.10441E-01 2336 0.108E+00 0.967E-01 DAV: 4 -0.496597233633E+03 -0.22567E-01 -0.57156E-02 2336 0.443E-01 0.178E+00 DAV: 5 -0.496610317191E+03 -0.13084E-01 -0.20352E-01 2368 0.431E-01 0.336E+00 DAV: 6 -0.496636282414E+03 -0.25965E-01 -0.26871E-01 2336 0.357E-01 0.291E+00 DAV: 7 -0.496568384113E+03 0.67898E-01 -0.60101E-02 2144 0.329E-01 0.285E-01 DAV: 8 -0.496595789898E+03 -0.27406E-01 -0.75625E-03 2240 0.220E-01 0.222E+00 DAV: 9 -0.496571698201E+03 0.24092E-01 -0.19237E-02 2144 0.144E-01 0.897E-01 DAV: 10 -0.496568654225E+03 0.30440E-02 -0.93076E-04 2176 0.746E-02 0.222E-01 DAV: 11 -0.496568578838E+03 0.75387E-04 -0.77648E-04 2208 0.409E-02 17 F= -.50152849E+03 E0= -.50149922E+03 d E =-.102207E+00 curvature: -1.47 expect dE=-0.305E+00 dE for cont linesearch -0.536E-04 trial: gam= 0.88657 g(F)= 0.207E+00 g(S)= 0.000E+00 ort = 0.560E-02 (trialstep = 0.360E+00) search vector abs. value= 0.897E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496602073723E+03 -0.33419E-01 -0.13683E+01 1792 0.874E+00 0.199E+00 DAV: 2 -0.497508472967E+03 -0.90640E+00 -0.57791E-01 2496 0.228E+00 0.805E+00 DAV: 3 -0.496611927186E+03 0.89655E+00 -0.31141E-01 2368 0.160E+00 0.895E-01 DAV: 4 -0.496663216550E+03 -0.51289E-01 -0.28575E-01 2336 0.517E-01 0.255E+00 DAV: 5 -0.496622847645E+03 0.40369E-01 -0.11052E-01 2592 0.333E-01 0.120E+00 DAV: 6 -0.496625995652E+03 -0.31480E-02 -0.21331E-02 2176 0.276E-01 0.149E+00 DAV: 7 -0.496630937464E+03 -0.49418E-02 -0.45130E-02 2240 0.288E-01 0.144E+00 DAV: 8 -0.496616135883E+03 0.14802E-01 -0.17224E-03 2048 0.145E-01 0.313E-01 DAV: 9 -0.496616424979E+03 -0.28910E-03 -0.28896E-03 2048 0.460E-02 0.367E-01 DAV: 10 -0.496616138426E+03 0.28655E-03 -0.43451E-04 1760 0.518E-02 0.292E-01 DAV: 11 -0.496615793409E+03 0.34502E-03 -0.16809E-04 1536 0.344E-02 0.941E-02 DAV: 12 -0.496615759399E+03 0.34010E-04 -0.12110E-04 1408 0.122E-02 18 F= -.50157781E+03 E0= -.50154874E+03 d E =-.493225E-01 trial-energy change: -0.049323 1 .order -0.049569 -0.076419 -0.022719 step: 0.5129(harm= 0.5129) dis= 0.01514 next Energy= -501.582865 (dE=-0.544E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496617040171E+03 -0.12468E-02 -0.24510E+00 1792 0.370E+00 0.843E-01 DAV: 2 -0.496819547932E+03 -0.20251E+00 -0.10677E-01 2464 0.971E-01 0.314E+00 DAV: 3 -0.496619665752E+03 0.19988E+00 -0.10285E-01 2368 0.699E-01 0.503E-01 DAV: 4 -0.496641663388E+03 -0.21998E-01 -0.95218E-02 2336 0.273E-01 0.179E+00 DAV: 5 -0.496623620501E+03 0.18043E-01 -0.23379E-02 2496 0.179E-01 0.889E-01 DAV: 6 -0.496635565259E+03 -0.11945E-01 -0.33413E-03 2272 0.224E-01 0.181E+00 DAV: 7 -0.496621518221E+03 0.14047E-01 -0.52169E-02 2176 0.198E-01 0.617E-01 DAV: 8 -0.496620455958E+03 0.10623E-02 -0.34021E-04 1856 0.461E-02 0.388E-01 DAV: 9 -0.496620188009E+03 0.26795E-03 -0.49635E-05 1408 0.161E-02 0.315E-01 DAV: 10 -0.496619707722E+03 0.48029E-03 -0.30704E-05 1536 0.237E-02 0.496E-02 DAV: 11 -0.496619707926E+03 -0.20356E-06 -0.27249E-05 1408 0.112E-02 19 F= -.50158274E+03 E0= -.50155378E+03 d E =-.542496E-01 curvature: -1.08 expect dE=-0.123E+00 dE for cont linesearch -0.359E-06 trial: gam= 0.54231 g(F)= 0.113E+00 g(S)= 0.000E+00 ort = 0.544E-03 (trialstep = 0.391E+00) search vector abs. value= 0.378E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496644144853E+03 -0.24437E-01 -0.62506E+00 1792 0.596E+00 0.113E+00 DAV: 2 -0.496883714323E+03 -0.23957E+00 -0.20056E-01 2304 0.126E+00 0.345E+00 DAV: 3 -0.496652340543E+03 0.23137E+00 -0.15376E-01 2304 0.818E-01 0.449E-01 DAV: 4 -0.496658102540E+03 -0.57620E-02 -0.28253E-02 2272 0.241E-01 0.128E+00 DAV: 5 -0.496658115182E+03 -0.12641E-04 -0.15857E-01 2528 0.156E-01 0.126E+00 DAV: 6 -0.496661664125E+03 -0.35489E-02 -0.15788E-02 2496 0.195E-01 0.122E+00 DAV: 7 -0.496655693949E+03 0.59702E-02 -0.28831E-03 2304 0.200E-01 0.874E-01 DAV: 8 -0.496655064568E+03 0.62938E-03 -0.12384E-03 1984 0.134E-01 0.700E-01 DAV: 9 -0.496652732287E+03 0.23323E-02 -0.17259E-04 1600 0.491E-02 0.269E-01 DAV: 10 -0.496652410647E+03 0.32164E-03 -0.49616E-05 1568 0.224E-02 0.789E-02 DAV: 11 -0.496652397697E+03 0.12950E-04 -0.21137E-05 1504 0.147E-02 20 F= -.50161834E+03 E0= -.50158932E+03 d E =-.355978E-01 trial-energy change: -0.035598 1 .order -0.035508 -0.044393 -0.026623 step: 0.9766(harm= 0.9766) dis= 0.02120 next Energy= -501.638190 (dE=-0.555E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496648996303E+03 0.34143E-02 -0.14039E+01 1792 0.894E+00 0.169E+00 DAV: 2 -0.497091666463E+03 -0.44267E+00 -0.43193E-01 2240 0.185E+00 0.714E+00 DAV: 3 -0.496670200798E+03 0.42147E+00 -0.40626E-01 2272 0.122E+00 0.108E+00 DAV: 4 -0.496677611260E+03 -0.74105E-02 -0.26848E-02 2208 0.375E-01 0.143E+00 DAV: 5 -0.496683638685E+03 -0.60274E-02 -0.29571E-02 2432 0.354E-01 0.148E+00 DAV: 6 -0.496682276274E+03 0.13624E-02 -0.62332E-02 2304 0.213E-01 0.142E+00 DAV: 7 -0.496669070676E+03 0.13206E-01 -0.27910E-02 2400 0.145E-01 0.518E-01 DAV: 8 -0.496667788154E+03 0.12825E-02 -0.13566E-03 2144 0.724E-02 0.121E-01 DAV: 9 -0.496667833524E+03 -0.45369E-04 -0.22421E-04 1632 0.304E-02 21 F= -.50163831E+03 E0= -.50161054E+03 d E =-.555726E-01 curvature: -1.62 expect dE=-0.459E+00 dE for cont linesearch -0.249E-12 trial: gam= 2.49248 g(F)= 0.283E+00 g(S)= 0.000E+00 ort = 0.241E-06 (trialstep = 0.730E-01) search vector abs. value= 0.263E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496683691366E+03 -0.15903E-01 -0.11902E+00 1792 0.261E+00 0.272E-01 DAV: 2 -0.496686643165E+03 -0.29518E-02 -0.26940E-02 2368 0.358E-01 0.475E-01 DAV: 3 -0.496689991080E+03 -0.33479E-02 -0.16630E-02 2176 0.122E-01 0.884E-01 DAV: 4 -0.496686325644E+03 0.36654E-02 -0.10563E-03 2080 0.991E-02 0.450E-01 DAV: 5 -0.496686040997E+03 0.28465E-03 -0.12676E-02 1888 0.554E-02 0.311E-01 DAV: 6 -0.496685675781E+03 0.36522E-03 -0.14110E-03 1856 0.464E-02 0.552E-02 DAV: 7 -0.496685671029E+03 0.47515E-05 -0.22529E-04 1632 0.288E-02 22 F= -.50165803E+03 E0= -.50162953E+03 d E =-.197194E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.019719 1 .order -0.019829 -0.020643 -0.019015 step: 0.2919(harm= 0.9252) dis= 0.01768 next Energy= -501.769161 (dE=-0.131E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496713846727E+03 -0.28171E-01 -0.10665E+01 1792 0.780E+00 0.943E-01 DAV: 2 -0.496900097524E+03 -0.18625E+00 -0.25910E-01 2304 0.130E+00 0.318E+00 DAV: 3 -0.496731421779E+03 0.16868E+00 -0.15993E-01 2080 0.679E-01 0.550E-01 DAV: 4 -0.496733816546E+03 -0.23948E-02 -0.12765E-02 2176 0.243E-01 0.880E-01 DAV: 5 -0.496740467586E+03 -0.66510E-02 -0.39887E-02 2496 0.217E-01 0.128E+00 DAV: 6 -0.496736981702E+03 0.34859E-02 -0.61268E-02 2624 0.137E-01 0.107E+00 DAV: 7 -0.496730869383E+03 0.61123E-02 -0.58441E-03 2400 0.163E-01 0.382E-01 DAV: 8 -0.496731189043E+03 -0.31966E-03 -0.85952E-04 2112 0.754E-02 0.400E-01 DAV: 9 -0.496730370642E+03 0.81840E-03 -0.11692E-04 1504 0.424E-02 0.737E-02 DAV: 10 -0.496730409543E+03 -0.38901E-04 -0.57772E-05 1536 0.160E-02 23 F= -.50170849E+03 E0= -.50167951E+03 d E =-.701729E-01 curvature: -1.92 expect dE=-0.373E+00 dE for cont linesearch -0.284E-01 ZBRENT: increasing intervall opt : 0.7298 next Energy= -501.766866 (dE=-0.129E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496709997563E+03 0.20373E-01 -0.42715E+01 1792 0.156E+01 0.184E+00 DAV: 2 -0.497140920714E+03 -0.43092E+00 -0.10065E+00 2176 0.252E+00 0.610E+00 DAV: 3 -0.496789505063E+03 0.35142E+00 -0.13962E+00 2176 0.125E+00 0.143E+00 DAV: 4 -0.496803494918E+03 -0.13990E-01 -0.88914E-02 2272 0.497E-01 0.274E+00 DAV: 5 -0.496810158218E+03 -0.66633E-02 -0.36413E-01 2400 0.315E-01 0.297E+00 DAV: 6 -0.496797095753E+03 0.13062E-01 -0.11936E-01 2432 0.380E-01 0.154E+00 DAV: 7 -0.496781155146E+03 0.15941E-01 -0.92659E-03 2176 0.246E-01 0.792E-01 DAV: 8 -0.496778143276E+03 0.30119E-02 -0.21197E-03 2272 0.141E-01 0.293E-01 DAV: 9 -0.496777991320E+03 0.15196E-03 -0.50456E-04 2016 0.596E-02 0.164E-01 DAV: 10 -0.496778097839E+03 -0.10652E-03 -0.75002E-05 1472 0.365E-02 0.237E-01 DAV: 11 -0.496777850948E+03 0.24689E-03 -0.78459E-05 1472 0.255E-02 0.326E-02 DAV: 12 -0.496777861845E+03 -0.10897E-04 -0.34613E-05 1472 0.136E-02 24 F= -.50176752E+03 E0= -.50173918E+03 d E =-.129204E+00 curvature: -3.96 expect dE=-0.120E+01 dE for cont linesearch -0.687E-02 ZBRENT: increasing intervall opt : 1.6056 next Energy= -501.713350 (dE=-0.750E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496390307603E+03 0.38754E+00 -0.17123E+02 1792 0.313E+01 0.370E+00 DAV: 2 -0.497627672593E+03 -0.12374E+01 -0.41145E+00 2304 0.493E+00 0.870E+00 DAV: 3 -0.496752631824E+03 0.87504E+00 -0.13937E+00 2208 0.215E+00 0.230E+00 DAV: 4 -0.496683099801E+03 0.69532E-01 -0.10722E-01 2144 0.835E-01 0.115E+00 DAV: 5 -0.496793985932E+03 -0.11089E+00 -0.73933E-01 2496 0.721E-01 0.413E+00 DAV: 6 -0.496694990646E+03 0.98995E-01 -0.30266E-01 2336 0.525E-01 0.147E+00 DAV: 7 -0.496683215576E+03 0.11775E-01 -0.30032E-02 2208 0.406E-01 0.118E+00 DAV: 8 -0.496681807509E+03 0.14081E-02 -0.57412E-02 2144 0.198E-01 0.841E-01 DAV: 9 -0.496680939184E+03 0.86832E-03 -0.36310E-02 2272 0.101E-01 0.699E-01 DAV: 10 -0.496684624214E+03 -0.36850E-02 -0.94811E-03 2176 0.159E-01 0.123E+00 DAV: 11 -0.496679909720E+03 0.47145E-02 -0.65323E-04 2080 0.641E-02 0.621E-01 DAV: 12 -0.496678801468E+03 0.11083E-02 -0.19784E-04 1792 0.362E-02 0.342E-01 DAV: 13 -0.496678334368E+03 0.46710E-03 -0.53875E-05 1536 0.276E-02 0.758E-02 DAV: 14 -0.496678348620E+03 -0.14252E-04 -0.21459E-04 1504 0.165E-02 25 F= -.50169017E+03 E0= -.50166296E+03 d E =-.518556E-01 curvature: 31.21 expect dE= 0.503E+02 dE for cont linesearch 0.838E+00 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.9073 next Energy= -501.773510 (dE=-0.135E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496607397358E+03 0.70937E-01 -0.10907E+02 1792 0.250E+01 0.315E+00 DAV: 2 -0.497280117072E+03 -0.67272E+00 -0.31146E+00 2304 0.416E+00 0.415E+00 DAV: 3 -0.496807484685E+03 0.47263E+00 -0.34950E-01 2368 0.198E+00 0.196E+00 DAV: 4 -0.497072462490E+03 -0.26498E+00 -0.21453E-01 2272 0.135E+00 0.472E+00 DAV: 5 -0.496947960285E+03 0.12450E+00 -0.24647E-01 2144 0.698E-01 0.490E+00 DAV: 6 -0.496782641963E+03 0.16532E+00 -0.63416E-02 2368 0.468E-01 0.116E+00 DAV: 7 -0.496802833389E+03 -0.20191E-01 -0.11766E-02 2112 0.263E-01 0.227E+00 DAV: 8 -0.496809180854E+03 -0.63475E-02 -0.16424E-01 2432 0.442E-01 0.154E+00 DAV: 9 -0.496795501084E+03 0.13680E-01 -0.43605E-03 2144 0.172E-01 0.136E+00 DAV: 10 -0.496780238604E+03 0.15262E-01 -0.19307E-03 2240 0.170E-01 0.231E-01 DAV: 11 -0.496780242181E+03 -0.35772E-05 -0.82060E-04 2304 0.595E-02 26 F= -.50177457E+03 E0= -.50174715E+03 d E =-.136254E+00 curvature: -0.22 expect dE=-0.985E-01 dE for cont linesearch -0.125E-04 trial: gam= 1.41401 g(F)= 0.441E+00 g(S)= 0.000E+00 ort = 0.121E-01 (trialstep = 0.110E+00) search vector abs. value= 0.573E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496811330901E+03 -0.31092E-01 -0.57589E+00 1792 0.577E+00 0.812E-01 DAV: 2 -0.496894660362E+03 -0.83329E-01 -0.13289E-01 2272 0.868E-01 0.310E+00 DAV: 3 -0.496827094963E+03 0.67565E-01 -0.19417E-01 2112 0.441E-01 0.106E+00 DAV: 4 -0.496825645009E+03 0.14500E-02 -0.41651E-02 2240 0.209E-01 0.113E+00 DAV: 5 -0.496822356139E+03 0.32889E-02 -0.90215E-02 2368 0.133E-01 0.740E-01 DAV: 6 -0.496820976005E+03 0.13801E-02 -0.12328E-02 2112 0.113E-01 0.344E-01 DAV: 7 -0.496820459491E+03 0.51651E-03 -0.10915E-03 2240 0.663E-02 0.695E-02 DAV: 8 -0.496820444628E+03 0.14863E-04 -0.15432E-04 1728 0.256E-02 27 F= -.50181969E+03 E0= -.50179198E+03 d E =-.451276E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.045128 1 .order -0.045206 -0.050450 -0.039961 step: 0.4400(harm= 0.5291) dis= 0.03812 next Energy= -501.895894 (dE=-0.121E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496796429305E+03 0.24030E-01 -0.51854E+01 1792 0.173E+01 0.243E+00 DAV: 2 -0.497186521403E+03 -0.39009E+00 -0.11945E+00 2304 0.258E+00 0.424E+00 DAV: 3 -0.496943200396E+03 0.24332E+00 -0.71102E-01 2208 0.136E+00 0.183E+00 DAV: 4 -0.496894948554E+03 0.48252E-01 -0.55431E-02 2144 0.510E-01 0.139E+00 DAV: 5 -0.496953932997E+03 -0.58984E-01 -0.39645E-01 2464 0.471E-01 0.363E+00 DAV: 6 -0.496883005701E+03 0.70927E-01 -0.73151E-02 2432 0.369E-01 0.599E-01 DAV: 7 -0.496882437348E+03 0.56835E-03 -0.12178E-02 2208 0.170E-01 0.215E-01 DAV: 8 -0.496882324882E+03 0.11247E-03 -0.22854E-03 2272 0.671E-02 0.133E-01 DAV: 9 -0.496883173063E+03 -0.84818E-03 -0.41853E-04 2080 0.528E-02 0.439E-01 DAV: 10 -0.496882245565E+03 0.92750E-03 -0.14565E-04 1664 0.411E-02 0.424E-02 DAV: 11 -0.496882681226E+03 -0.43566E-03 -0.88182E-05 1536 0.312E-02 0.296E-01 DAV: 12 -0.496882323153E+03 0.35807E-03 -0.35376E-05 1504 0.196E-02 0.122E-01 DAV: 13 -0.496882264769E+03 0.58384E-04 -0.54464E-05 1536 0.115E-02 28 F= -.50189575E+03 E0= -.50186917E+03 d E =-.121188E+00 curvature: -3.16 expect dE=-0.489E+00 dE for cont linesearch -0.485E-02 ZBRENT: extrapolating opt : 0.5549 next Energy= -501.901145 (dE=-0.127E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496872649535E+03 0.96736E-02 -0.62934E+00 1792 0.603E+00 0.854E-01 DAV: 2 -0.496946683380E+03 -0.74034E-01 -0.14215E-01 2272 0.885E-01 0.316E+00 DAV: 3 -0.496890885965E+03 0.55797E-01 -0.21956E-01 2176 0.422E-01 0.106E+00 DAV: 4 -0.496883540891E+03 0.73451E-02 -0.64230E-03 2176 0.186E-01 0.400E-01 DAV: 5 -0.496893968464E+03 -0.10428E-01 -0.40168E-02 2464 0.165E-01 0.151E+00 DAV: 6 -0.496882889647E+03 0.11079E-01 -0.27009E-02 2496 0.127E-01 0.146E-01 DAV: 7 -0.496882869410E+03 0.20237E-04 -0.92792E-04 2112 0.524E-02 29 F= -.50190104E+03 E0= -.50187498E+03 d E =-.126476E+00 curvature: -3.51 expect dE=-0.769E+00 dE for cont linesearch -0.473E-04 trial: gam= 0.45471 g(F)= 0.219E+00 g(S)= 0.000E+00 ort =-0.879E-02 (trialstep = 0.199E+00) search vector abs. value= 0.140E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496906889837E+03 -0.24000E-01 -0.46194E+00 1792 0.511E+00 0.766E-01 DAV: 2 -0.496917582988E+03 -0.10693E-01 -0.96113E-02 2240 0.691E-01 0.714E-01 DAV: 3 -0.496950915646E+03 -0.33333E-01 -0.12683E-02 2560 0.374E-01 0.141E+00 DAV: 4 -0.496920092081E+03 0.30824E-01 -0.86091E-03 2432 0.239E-01 0.869E-01 DAV: 5 -0.496924561964E+03 -0.44699E-02 -0.33772E-02 2464 0.181E-01 0.149E+00 DAV: 6 -0.496926804195E+03 -0.22422E-02 -0.36404E-02 2400 0.185E-01 0.164E+00 DAV: 7 -0.496915405837E+03 0.11398E-01 -0.22465E-03 2112 0.159E-01 0.303E-01 DAV: 8 -0.496915088020E+03 0.31782E-03 -0.36271E-04 2048 0.558E-02 0.122E-01 DAV: 9 -0.496915210947E+03 -0.12293E-03 -0.51883E-05 1408 0.179E-02 0.196E-01 DAV: 10 -0.496915150342E+03 0.60606E-04 -0.18144E-05 1472 0.114E-02 30 F= -.50193714E+03 E0= -.50191026E+03 d E =-.360984E-01 trial-energy change: -0.036098 1 .order -0.035807 -0.042794 -0.028820 step: 0.6094(harm= 0.6094) dis= 0.02302 next Energy= -501.966568 (dE=-0.655E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496903608890E+03 0.11602E-01 -0.19612E+01 1792 0.105E+01 0.155E+00 DAV: 2 -0.496941414659E+03 -0.37806E-01 -0.40700E-01 2208 0.142E+00 0.745E-01 DAV: 3 -0.496983529311E+03 -0.42115E-01 -0.44070E-02 2464 0.513E-01 0.152E+00 DAV: 4 -0.496938944244E+03 0.44585E-01 -0.45013E-02 2400 0.387E-01 0.572E-01 DAV: 5 -0.496980625081E+03 -0.41681E-01 -0.16397E-01 2464 0.286E-01 0.335E+00 DAV: 6 -0.496937823172E+03 0.42802E-01 -0.80462E-02 2464 0.258E-01 0.222E-01 DAV: 7 -0.496938327406E+03 -0.50423E-03 -0.23382E-03 2240 0.988E-02 0.307E-01 DAV: 8 -0.496938724248E+03 -0.39684E-03 -0.19451E-03 2176 0.675E-02 0.368E-01 DAV: 9 -0.496939021261E+03 -0.29701E-03 -0.14675E-03 1696 0.768E-02 0.478E-01 DAV: 10 -0.496938464672E+03 0.55659E-03 -0.75123E-05 1440 0.228E-02 0.338E-01 DAV: 11 -0.496937901279E+03 0.56339E-03 -0.16185E-04 1664 0.313E-02 0.598E-03 DAV: 12 -0.496937918082E+03 -0.16803E-04 -0.25133E-05 1408 0.116E-02 31 F= -.50196738E+03 E0= -.50194218E+03 d E =-.663369E-01 curvature: -1.98 expect dE=-0.435E+00 dE for cont linesearch -0.284E-04 trial: gam= 1.01812 g(F)= 0.220E+00 g(S)= 0.000E+00 ort = 0.447E-02 (trialstep = 0.234E+00) search vector abs. value= 0.168E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496968127244E+03 -0.30226E-01 -0.76888E+00 1856 0.654E+00 0.632E-01 DAV: 2 -0.496998988032E+03 -0.30861E-01 -0.14470E-01 2208 0.880E-01 0.202E+00 DAV: 3 -0.496987076025E+03 0.11912E-01 -0.21694E-02 2144 0.279E-01 0.910E-01 DAV: 4 -0.496980985581E+03 0.60904E-02 -0.16811E-03 2144 0.133E-01 0.329E-01 DAV: 5 -0.496980954409E+03 0.31172E-04 -0.22934E-03 2112 0.135E-01 0.323E-01 DAV: 6 -0.496980974390E+03 -0.19981E-04 -0.26020E-03 2144 0.630E-02 0.356E-01 DAV: 7 -0.496980504773E+03 0.46962E-03 -0.18564E-03 1600 0.271E-02 0.603E-02 DAV: 8 -0.496980511787E+03 -0.70131E-05 -0.38891E-05 1504 0.103E-02 32 F= -.50201317E+03 E0= -.50198789E+03 d E =-.457918E-01 trial-energy change: -0.045792 1 .order -0.045564 -0.052555 -0.038574 step: 0.8799(harm= 0.8799) dis= 0.04450 next Energy= -502.066154 (dE=-0.988E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.496926909413E+03 0.53595E-01 -0.58537E+01 1792 0.181E+01 0.175E+00 DAV: 2 -0.497115219990E+03 -0.18831E+00 -0.11269E+00 2176 0.244E+00 0.354E+00 DAV: 3 -0.497072784216E+03 0.42436E-01 -0.54525E-01 2144 0.807E-01 0.146E+00 DAV: 4 -0.497044077348E+03 0.28707E-01 -0.16747E-02 2112 0.354E-01 0.123E+00 DAV: 5 -0.497082690313E+03 -0.38613E-01 -0.12250E-01 2496 0.513E-01 0.354E+00 DAV: 6 -0.497035936342E+03 0.46754E-01 -0.73578E-02 2464 0.354E-01 0.177E+00 DAV: 7 -0.497025542021E+03 0.10394E-01 -0.79836E-03 2112 0.219E-01 0.540E-01 DAV: 8 -0.497025662650E+03 -0.12063E-03 -0.12891E-03 2144 0.125E-01 0.683E-01 DAV: 9 -0.497024187138E+03 0.14755E-02 -0.41271E-04 1952 0.442E-02 0.392E-01 DAV: 10 -0.497023642264E+03 0.54487E-03 -0.96488E-04 1664 0.335E-02 0.177E-01 DAV: 11 -0.497023539496E+03 0.10277E-03 -0.37769E-04 1472 0.204E-02 0.816E-02 DAV: 12 -0.497023522813E+03 0.16683E-04 -0.65420E-05 1504 0.117E-02 33 F= -.50206421E+03 E0= -.50204005E+03 d E =-.968345E-01 curvature: -3.28 expect dE=-0.829E+00 dE for cont linesearch -0.243E-03 trial: gam= 1.24137 g(F)= 0.252E+00 g(S)= 0.000E+00 ort =-0.111E-01 (trialstep = 0.217E+00) search vector abs. value= 0.281E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497046946941E+03 -0.23407E-01 -0.10621E+01 1792 0.772E+00 0.106E+00 DAV: 2 -0.497284004062E+03 -0.23706E+00 -0.24452E-01 2112 0.132E+00 0.375E+00 DAV: 3 -0.497064156930E+03 0.21985E+00 -0.22872E-01 2080 0.743E-01 0.626E-01 DAV: 4 -0.497069649633E+03 -0.54927E-02 -0.23072E-02 2112 0.234E-01 0.136E+00 DAV: 5 -0.497068734217E+03 0.91542E-03 -0.14953E-01 2528 0.155E-01 0.125E+00 DAV: 6 -0.497072909547E+03 -0.41753E-02 -0.89458E-03 2144 0.213E-01 0.964E-01 DAV: 7 -0.497063157697E+03 0.97519E-02 -0.17754E-03 2336 0.155E-01 0.151E-01 DAV: 8 -0.497063104277E+03 0.53419E-04 -0.36465E-04 2144 0.446E-02 34 F= -.50210635E+03 E0= -.50208313E+03 d E =-.421417E-01 trial-energy change: -0.042142 1 .order -0.042304 -0.051729 -0.032878 step: 0.5951(harm= 0.5951) dis= 0.03604 next Energy= -502.135188 (dE=-0.710E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497037316461E+03 0.25841E-01 -0.32283E+01 1792 0.135E+01 0.177E+00 DAV: 2 -0.497438625703E+03 -0.40131E+00 -0.70995E-01 2112 0.217E+00 0.477E+00 DAV: 3 -0.497096893945E+03 0.34173E+00 -0.40440E-01 2144 0.112E+00 0.113E+00 DAV: 4 -0.497096455600E+03 0.43834E-03 -0.29692E-02 2048 0.372E-01 0.153E+00 DAV: 5 -0.497119354667E+03 -0.22899E-01 -0.41203E-01 2624 0.297E-01 0.246E+00 DAV: 6 -0.497117440934E+03 0.19137E-02 -0.87528E-03 2176 0.396E-01 0.114E+00 DAV: 7 -0.497098496456E+03 0.18944E-01 -0.55177E-03 2144 0.218E-01 0.911E-01 DAV: 8 -0.497088687551E+03 0.98089E-02 -0.13076E-03 2176 0.148E-01 0.276E-01 DAV: 9 -0.497088265380E+03 0.42217E-03 -0.79019E-04 2048 0.577E-02 0.557E-02 DAV: 10 -0.497088266119E+03 -0.73906E-06 -0.46750E-05 1408 0.184E-02 35 F= -.50213565E+03 E0= -.50211242E+03 d E =-.714378E-01 curvature: -3.50 expect dE=-0.628E+00 dE for cont linesearch -0.357E-04 trial: gam= 0.52302 g(F)= 0.179E+00 g(S)= 0.000E+00 ort = 0.535E-02 (trialstep = 0.292E+00) search vector abs. value= 0.953E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497118198456E+03 -0.29933E-01 -0.73845E+00 1792 0.650E+00 0.959E-01 DAV: 2 -0.497192598523E+03 -0.74400E-01 -0.16178E-01 2144 0.968E-01 0.338E+00 DAV: 3 -0.497140959107E+03 0.51639E-01 -0.24071E-01 2080 0.460E-01 0.994E-01 DAV: 4 -0.497136694876E+03 0.42642E-02 -0.33065E-02 2176 0.187E-01 0.921E-01 DAV: 5 -0.497133725837E+03 0.29690E-02 -0.58816E-02 2528 0.129E-01 0.733E-01 DAV: 6 -0.497130706015E+03 0.30198E-02 -0.11233E-02 2112 0.142E-01 0.274E-01 DAV: 7 -0.497130432564E+03 0.27345E-03 -0.10988E-03 2112 0.514E-02 0.696E-02 DAV: 8 -0.497130418921E+03 0.13643E-04 -0.16645E-04 1536 0.175E-02 36 F= -.50217957E+03 E0= -.50215617E+03 d E =-.439173E-01 trial-energy change: -0.043917 1 .order -0.043843 -0.053302 -0.034385 step: 0.8241(harm= 0.8241) dis= 0.02931 next Energy= -502.210744 (dE=-0.751E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497118183689E+03 0.12249E-01 -0.24344E+01 1792 0.118E+01 0.171E+00 DAV: 2 -0.497260598562E+03 -0.14241E+00 -0.52463E-01 2144 0.169E+00 0.378E+00 DAV: 3 -0.497200116209E+03 0.60482E-01 -0.50186E-01 2560 0.798E-01 0.136E+00 DAV: 4 -0.497204491142E+03 -0.43749E-02 -0.26780E-01 2400 0.415E-01 0.135E+00 DAV: 5 -0.497178534995E+03 0.25956E-01 -0.75420E-02 2496 0.306E-01 0.107E+00 DAV: 6 -0.497159293886E+03 0.19241E-01 -0.99194E-03 2208 0.329E-01 0.326E-01 DAV: 7 -0.497159623771E+03 -0.32989E-03 -0.62058E-03 2144 0.117E-01 0.359E-01 DAV: 8 -0.497160207363E+03 -0.58359E-03 -0.22521E-02 2016 0.703E-02 0.544E-01 DAV: 9 -0.497161811042E+03 -0.16037E-02 -0.53318E-02 1792 0.102E-01 0.717E-01 DAV: 10 -0.497159154691E+03 0.26564E-02 -0.21861E-03 1728 0.566E-02 0.142E-01 DAV: 11 -0.497159062329E+03 0.92362E-04 -0.13638E-04 1824 0.260E-02 37 F= -.50221129E+03 E0= -.50218827E+03 d E =-.756422E-01 curvature: -2.16 expect dE=-0.593E+00 dE for cont linesearch -0.260E-05 trial: gam= 1.60234 g(F)= 0.275E+00 g(S)= 0.000E+00 ort = 0.107E-02 (trialstep = 0.139E+00) search vector abs. value= 0.273E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497185533603E+03 -0.26379E-01 -0.47415E+00 1792 0.522E+00 0.620E-01 DAV: 2 -0.497197036737E+03 -0.11503E-01 -0.10508E-01 2176 0.697E-01 0.869E-01 DAV: 3 -0.497215816226E+03 -0.18779E-01 -0.26141E-01 2592 0.263E-01 0.215E+00 DAV: 4 -0.497209710284E+03 0.61059E-02 -0.59942E-03 2624 0.260E-01 0.110E+00 DAV: 5 -0.497193537340E+03 0.16173E-01 -0.72209E-03 2400 0.190E-01 0.349E-01 DAV: 6 -0.497196414450E+03 -0.28771E-02 -0.27302E-03 2272 0.147E-01 0.878E-01 DAV: 7 -0.497194866436E+03 0.15480E-02 -0.92126E-03 1984 0.140E-01 0.506E-01 DAV: 8 -0.497192922945E+03 0.19435E-02 -0.61392E-04 1792 0.606E-02 0.828E-02 DAV: 9 -0.497193151448E+03 -0.22850E-03 -0.51485E-04 1600 0.326E-02 0.219E-01 DAV: 10 -0.497192921981E+03 0.22947E-03 -0.10218E-04 1440 0.184E-02 0.719E-02 DAV: 11 -0.497192923476E+03 -0.14945E-05 -0.13948E-05 1472 0.819E-03 38 F= -.50224605E+03 E0= -.50222294E+03 d E =-.347616E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.034762 1 .order -0.034758 -0.038631 -0.030885 step: 0.5578(harm= 0.6955) dis= 0.03287 next Energy= -502.307625 (dE=-0.963E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497179386306E+03 0.13536E-01 -0.42570E+01 1792 0.156E+01 0.183E+00 DAV: 2 -0.497253370205E+03 -0.73984E-01 -0.84134E-01 2240 0.208E+00 0.955E-01 DAV: 3 -0.497383125023E+03 -0.12975E+00 -0.45732E-02 2432 0.624E-01 0.405E+00 DAV: 4 -0.497250482047E+03 0.13264E+00 -0.23117E-01 2528 0.528E-01 0.958E-01 DAV: 5 -0.497269698873E+03 -0.19217E-01 -0.30123E-01 2432 0.324E-01 0.127E+00 DAV: 6 -0.497250196268E+03 0.19503E-01 -0.88251E-03 2144 0.264E-01 0.755E-01 DAV: 7 -0.497250255482E+03 -0.59213E-04 -0.70248E-02 2368 0.208E-01 0.969E-01 DAV: 8 -0.497247417169E+03 0.28383E-02 -0.40828E-02 2112 0.122E-01 0.381E-01 DAV: 9 -0.497246567767E+03 0.84940E-03 -0.20697E-03 1824 0.467E-02 0.492E-02 DAV: 10 -0.497246899329E+03 -0.33156E-03 -0.99105E-04 1664 0.331E-02 0.275E-01 DAV: 11 -0.497246603152E+03 0.29618E-03 -0.42886E-04 1504 0.215E-02 0.857E-02 DAV: 12 -0.497246579401E+03 0.23751E-04 -0.24650E-04 1536 0.127E-02 39 F= -.50230234E+03 E0= -.50228027E+03 d E =-.910516E-01 curvature: -3.21 expect dE=-0.407E+00 dE for cont linesearch -0.253E-02 ZBRENT: extrapolating opt : 0.6685 next Energy= -502.304909 (dE=-0.936E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497243680975E+03 0.29222E-02 -0.29776E+00 1856 0.413E+00 0.494E-01 DAV: 2 -0.497249507858E+03 -0.58269E-02 -0.60945E-02 2208 0.548E-01 0.451E-01 DAV: 3 -0.497274819408E+03 -0.25312E-01 -0.81852E-02 2528 0.235E-01 0.274E+00 DAV: 4 -0.497249752055E+03 0.25067E-01 -0.14176E-02 2560 0.206E-01 0.501E-01 DAV: 5 -0.497248893847E+03 0.85821E-03 -0.12938E-02 2080 0.910E-02 0.386E-01 DAV: 6 -0.497248325236E+03 0.56861E-03 -0.46201E-03 2016 0.717E-02 0.850E-02 DAV: 7 -0.497248313496E+03 0.11740E-04 -0.19809E-04 1504 0.334E-02 40 F= -.50230476E+03 E0= -.50228258E+03 d E =-.934663E-01 curvature: -3.26 expect dE=-0.540E+00 dE for cont linesearch -0.171E-04 trial: gam= 0.52938 g(F)= 0.166E+00 g(S)= 0.000E+00 ort =-0.378E-02 (trialstep = 0.245E+00) search vector abs. value= 0.926E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497268581214E+03 -0.20256E-01 -0.60498E+00 1792 0.586E+00 0.734E-01 DAV: 2 -0.497298847106E+03 -0.30266E-01 -0.12753E-01 2112 0.825E-01 0.213E+00 DAV: 3 -0.497285773693E+03 0.13073E-01 -0.75411E-03 2144 0.309E-01 0.805E-01 DAV: 4 -0.497280343599E+03 0.54301E-02 -0.27449E-03 2112 0.148E-01 0.498E-01 DAV: 5 -0.497284158708E+03 -0.38151E-02 -0.16202E-02 2176 0.166E-01 0.113E+00 DAV: 6 -0.497278697037E+03 0.54617E-02 -0.18802E-02 2176 0.103E-01 0.238E-01 DAV: 7 -0.497278468770E+03 0.22827E-03 -0.43166E-04 2048 0.350E-02 0.787E-02 DAV: 8 -0.497278451617E+03 0.17153E-04 -0.31868E-05 1472 0.135E-02 41 F= -.50233511E+03 E0= -.50231308E+03 d E =-.303540E-01 trial-energy change: -0.030354 1 .order -0.030190 -0.040213 -0.020167 step: 0.4920(harm= 0.4920) dis= 0.01556 next Energy= -502.345093 (dE=-0.403E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497278794172E+03 -0.32540E-03 -0.61199E+00 1792 0.590E+00 0.735E-01 DAV: 2 -0.497309182463E+03 -0.30388E-01 -0.12883E-01 2112 0.830E-01 0.213E+00 DAV: 3 -0.497296080662E+03 0.13102E-01 -0.74424E-03 2144 0.310E-01 0.798E-01 DAV: 4 -0.497290698247E+03 0.53824E-02 -0.26155E-03 2144 0.148E-01 0.499E-01 DAV: 5 -0.497290681421E+03 0.16826E-04 -0.77221E-03 2080 0.153E-01 0.701E-01 DAV: 6 -0.497289105788E+03 0.15756E-02 -0.14343E-02 2208 0.793E-02 0.277E-01 DAV: 7 -0.497288771482E+03 0.33431E-03 -0.60534E-04 1888 0.334E-02 0.776E-02 DAV: 8 -0.497288756025E+03 0.15458E-04 -0.44154E-05 1472 0.154E-02 42 F= -.50234560E+03 E0= -.50232374E+03 d E =-.408415E-01 curvature: -1.39 expect dE=-0.171E+00 dE for cont linesearch -0.514E-05 trial: gam= 0.73729 g(F)= 0.123E+00 g(S)= 0.000E+00 ort = 0.185E-02 (trialstep = 0.295E+00) search vector abs. value= 0.629E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497310665862E+03 -0.21894E-01 -0.58336E+00 1792 0.575E+00 0.812E-01 DAV: 2 -0.497377890124E+03 -0.67224E-01 -0.13029E-01 2240 0.860E-01 0.338E+00 DAV: 3 -0.497326054281E+03 0.51836E-01 -0.21840E-01 2080 0.408E-01 0.769E-01 DAV: 4 -0.497321772333E+03 0.42819E-02 -0.32146E-03 2144 0.150E-01 0.450E-01 DAV: 5 -0.497321779254E+03 -0.69213E-05 -0.58318E-03 2080 0.138E-01 0.574E-01 DAV: 6 -0.497321590113E+03 0.18914E-03 -0.29132E-02 2240 0.835E-02 0.520E-01 DAV: 7 -0.497320546055E+03 0.10441E-02 -0.33416E-03 1888 0.461E-02 0.114E-01 DAV: 8 -0.497320485772E+03 0.60283E-04 -0.10687E-04 1792 0.254E-02 43 F= -.50237711E+03 E0= -.50235568E+03 d E =-.315107E-01 trial-energy change: -0.031511 1 .order -0.031478 -0.036676 -0.026280 step: 1.0394(harm= 1.0394) dis= 0.02672 next Energy= -502.410298 (dE=-0.647E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497289916114E+03 0.30630E-01 -0.37239E+01 1792 0.145E+01 0.206E+00 DAV: 2 -0.497554520872E+03 -0.26460E+00 -0.81658E-01 2272 0.212E+00 0.408E+00 DAV: 3 -0.497390358993E+03 0.16416E+00 -0.65183E-01 2368 0.104E+00 0.125E+00 DAV: 4 -0.497371083027E+03 0.19276E-01 -0.21538E-02 2144 0.365E-01 0.101E+00 DAV: 5 -0.497390169591E+03 -0.19087E-01 -0.10986E-01 2496 0.460E-01 0.260E+00 DAV: 6 -0.497356190658E+03 0.33979E-01 -0.96181E-02 2304 0.311E-01 0.965E-01 DAV: 7 -0.497356705403E+03 -0.51475E-03 -0.29093E-02 2112 0.199E-01 0.611E-01 DAV: 8 -0.497354338836E+03 0.23666E-02 -0.24173E-03 2016 0.147E-01 0.562E-01 DAV: 9 -0.497353316312E+03 0.10225E-02 -0.11352E-03 2112 0.445E-02 0.357E-01 DAV: 10 -0.497352771552E+03 0.54476E-03 -0.35747E-03 1728 0.410E-02 0.129E-01 DAV: 11 -0.497352768668E+03 0.28840E-05 -0.85213E-04 1408 0.204E-02 44 F= -.50240868E+03 E0= -.50238664E+03 d E =-.630831E-01 curvature: -2.63 expect dE=-0.699E+00 dE for cont linesearch -0.145E-03 trial: gam= 2.30718 g(F)= 0.266E+00 g(S)= 0.000E+00 ort =-0.590E-02 (trialstep = 0.778E-01) search vector abs. value= 0.359E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497367495064E+03 -0.14724E-01 -0.23186E+00 1792 0.362E+00 0.394E-01 DAV: 2 -0.497371814346E+03 -0.43193E-02 -0.45083E-02 2240 0.473E-01 0.267E-01 DAV: 3 -0.497385656386E+03 -0.13842E-01 -0.53060E-03 2176 0.181E-01 0.182E+00 DAV: 4 -0.497371151967E+03 0.14504E-01 -0.78039E-03 2240 0.164E-01 0.169E-01 DAV: 5 -0.497373344037E+03 -0.21921E-02 -0.12072E-02 2208 0.871E-02 0.649E-01 DAV: 6 -0.497371228764E+03 0.21153E-02 -0.93146E-03 2016 0.647E-02 0.704E-02 DAV: 7 -0.497371229576E+03 -0.81210E-06 -0.25630E-04 1632 0.247E-02 45 F= -.50242692E+03 E0= -.50240614E+03 d E =-.182391E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.018239 1 .order -0.018247 -0.019644 -0.016850 step: 0.3111(harm= 0.5468) dis= 0.02269 next Energy= -502.477738 (dE=-0.691E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497376154519E+03 -0.49258E-02 -0.20852E+01 1792 0.109E+01 0.119E+00 DAV: 2 -0.497412763394E+03 -0.36609E-01 -0.40684E-01 2208 0.142E+00 0.550E-01 DAV: 3 -0.497412606639E+03 0.15676E-03 -0.18061E-02 2208 0.258E-01 0.708E-01 DAV: 4 -0.497419274377E+03 -0.66677E-02 -0.10769E-01 2272 0.185E-01 0.150E+00 DAV: 5 -0.497417668820E+03 0.16056E-02 -0.61722E-03 2336 0.238E-01 0.805E-01 DAV: 6 -0.497410119695E+03 0.75491E-02 -0.15173E-02 2016 0.156E-01 0.282E-01 DAV: 7 -0.497409841476E+03 0.27822E-03 -0.28951E-03 2048 0.767E-02 0.460E-02 DAV: 8 -0.497409848163E+03 -0.66867E-05 -0.15457E-04 2016 0.279E-02 46 F= -.50246483E+03 E0= -.50244377E+03 d E =-.561497E-01 curvature: -2.90 expect dE=-0.365E+00 dE for cont linesearch -0.901E-02 ZBRENT: increasing intervall opt : 0.7778 next Energy= -502.462230 (dE=-0.535E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497270289425E+03 0.13955E+00 -0.83204E+01 1792 0.217E+01 0.241E+00 DAV: 2 -0.497421797930E+03 -0.15151E+00 -0.16481E+00 2208 0.286E+00 0.128E+00 DAV: 3 -0.497601453639E+03 -0.17966E+00 -0.12145E-01 2336 0.801E-01 0.500E+00 DAV: 4 -0.497420033936E+03 0.18142E+00 -0.54123E-01 2368 0.631E-01 0.151E+00 DAV: 5 -0.497426516542E+03 -0.64826E-02 -0.32214E-01 2432 0.371E-01 0.123E+00 DAV: 6 -0.497413564569E+03 0.12952E-01 -0.12816E-02 2112 0.291E-01 0.786E-01 DAV: 7 -0.497407928749E+03 0.56358E-02 -0.38093E-02 2304 0.221E-01 0.605E-01 DAV: 8 -0.497406290961E+03 0.16378E-02 -0.24156E-02 2272 0.109E-01 0.266E-01 DAV: 9 -0.497406471004E+03 -0.18004E-03 -0.10584E-02 2176 0.570E-02 0.340E-01 DAV: 10 -0.497405968648E+03 0.50236E-03 -0.13869E-03 1536 0.319E-02 0.465E-02 DAV: 11 -0.497405995318E+03 -0.26670E-04 -0.42538E-05 1536 0.166E-02 47 F= -.50245954E+03 E0= -.50243898E+03 d E =-.508573E-01 curvature: 0.84 expect dE= 0.312E+00 dE for cont linesearch 0.423E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5163 next Energy= -502.475659 (dE=-0.670E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497379622657E+03 0.26346E-01 -0.26111E+01 1792 0.122E+01 0.127E+00 DAV: 2 -0.497427764235E+03 -0.48142E-01 -0.51217E-01 2176 0.159E+00 0.891E-01 DAV: 3 -0.497466734677E+03 -0.38970E-01 -0.12333E-01 2336 0.592E-01 0.128E+00 DAV: 4 -0.497435264509E+03 0.31470E-01 -0.10359E-01 2400 0.377E-01 0.972E-01 DAV: 5 -0.497426621941E+03 0.86426E-02 -0.74552E-02 2400 0.220E-01 0.829E-01 DAV: 6 -0.497462735692E+03 -0.36114E-01 -0.92262E-02 2304 0.337E-01 0.319E+00 DAV: 7 -0.497429408592E+03 0.33327E-01 -0.15902E-01 2272 0.384E-01 0.681E-01 DAV: 8 -0.497427322305E+03 0.20863E-02 -0.17183E-03 2144 0.945E-02 0.653E-01 DAV: 9 -0.497423356046E+03 0.39663E-02 -0.37123E-04 1696 0.693E-02 0.399E-01 DAV: 10 -0.497422120245E+03 0.12358E-02 -0.11150E-03 1888 0.763E-02 0.154E-01 DAV: 11 -0.497422047003E+03 0.73242E-04 -0.39006E-04 1888 0.310E-02 48 F= -.50247639E+03 E0= -.50245566E+03 d E =-.677042E-01 curvature: -2.15 expect dE=-0.354E+00 dE for cont linesearch -0.122E-04 trial: gam= 0.41066 g(F)= 0.165E+00 g(S)= 0.000E+00 ort = 0.451E-02 (trialstep = 0.165E+00) search vector abs. value= 0.774E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497440832907E+03 -0.18713E-01 -0.25789E+00 1792 0.383E+00 0.564E-01 DAV: 2 -0.497457806983E+03 -0.16974E-01 -0.77513E-02 2144 0.593E-01 0.992E-01 DAV: 3 -0.497450095014E+03 0.77120E-02 -0.69872E-02 2112 0.276E-01 0.112E+00 DAV: 4 -0.497451760368E+03 -0.16654E-02 -0.15818E-01 2272 0.172E-01 0.120E+00 DAV: 5 -0.497447863635E+03 0.38967E-02 -0.10794E-02 2304 0.139E-01 0.539E-01 DAV: 6 -0.497445837635E+03 0.20260E-02 -0.34689E-03 2080 0.140E-01 0.448E-01 DAV: 7 -0.497444926148E+03 0.91149E-03 -0.22016E-03 2048 0.634E-02 0.779E-02 DAV: 8 -0.497444929404E+03 -0.32561E-05 -0.11218E-04 1472 0.241E-02 49 F= -.50249930E+03 E0= -.50247814E+03 d E =-.229085E-01 trial-energy change: -0.022908 1 .order -0.022960 -0.027615 -0.018305 step: 0.4908(harm= 0.4908) dis= 0.01722 next Energy= -502.517344 (dE=-0.410E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497446817125E+03 -0.18910E-02 -0.99690E+00 1792 0.753E+00 0.106E+00 DAV: 2 -0.497469196652E+03 -0.22380E-01 -0.22213E-01 2240 0.107E+00 0.857E-01 DAV: 3 -0.497545543491E+03 -0.76347E-01 -0.27067E-02 2496 0.460E-01 0.390E+00 DAV: 4 -0.497465547560E+03 0.79996E-01 -0.20244E-01 2496 0.412E-01 0.714E-01 DAV: 5 -0.497480190710E+03 -0.14643E-01 -0.18057E-01 2496 0.254E-01 0.114E+00 DAV: 6 -0.497464348625E+03 0.15842E-01 -0.60304E-03 2176 0.192E-01 0.485E-01 DAV: 7 -0.497465278015E+03 -0.92939E-03 -0.40644E-02 2432 0.135E-01 0.698E-01 DAV: 8 -0.497463471428E+03 0.18066E-02 -0.20260E-02 2176 0.825E-02 0.218E-01 DAV: 9 -0.497463226372E+03 0.24506E-03 -0.18507E-03 1568 0.289E-02 0.537E-02 DAV: 10 -0.497463342348E+03 -0.11598E-03 -0.26948E-04 1536 0.186E-02 0.166E-01 DAV: 11 -0.497463228046E+03 0.11430E-03 -0.27189E-04 1536 0.126E-02 0.526E-02 DAV: 12 -0.497463218596E+03 0.94502E-05 -0.16348E-04 1472 0.862E-03 50 F= -.50251764E+03 E0= -.50249729E+03 d E =-.412555E-01 curvature: -1.14 expect dE=-0.154E+00 dE for cont linesearch -0.142E-04 trial: gam= 0.83909 g(F)= 0.135E+00 g(S)= 0.000E+00 ort = 0.311E-02 (trialstep = 0.231E+00) search vector abs. value= 0.685E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497484764004E+03 -0.21536E-01 -0.42672E+00 1792 0.493E+00 0.749E-01 DAV: 2 -0.497498995129E+03 -0.14231E-01 -0.89174E-02 2176 0.675E-01 0.120E+00 DAV: 3 -0.497506413593E+03 -0.74185E-02 -0.88536E-03 2336 0.348E-01 0.803E-01 DAV: 4 -0.497497579989E+03 0.88336E-02 -0.47359E-03 2176 0.160E-01 0.661E-01 DAV: 5 -0.497497085193E+03 0.49480E-03 -0.26351E-02 2368 0.139E-01 0.835E-01 DAV: 6 -0.497492438876E+03 0.46463E-02 -0.11536E-02 2240 0.140E-01 0.375E-01 DAV: 7 -0.497491716821E+03 0.72205E-03 -0.59339E-04 2048 0.605E-02 0.449E-02 DAV: 8 -0.497492036411E+03 -0.31959E-03 -0.70823E-05 1408 0.303E-02 0.230E-01 DAV: 9 -0.497491713748E+03 0.32266E-03 -0.43412E-05 1344 0.263E-02 0.152E-02 DAV: 10 -0.497491721492E+03 -0.77440E-05 -0.30740E-05 1408 0.121E-02 51 F= -.50254610E+03 E0= -.50252567E+03 d E =-.284546E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.028455 1 .order -0.028463 -0.031712 -0.025214 step: 0.9222(harm= 1.1251) dis= 0.03480 next Energy= -502.595021 (dE=-0.774E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497475302190E+03 0.16412E-01 -0.38331E+01 1792 0.148E+01 0.216E+00 DAV: 2 -0.497583287136E+03 -0.10798E+00 -0.80270E-01 2176 0.201E+00 0.303E+00 DAV: 3 -0.497601177650E+03 -0.17891E-01 -0.34250E-01 2400 0.101E+00 0.129E+00 DAV: 4 -0.497584893976E+03 0.16284E-01 -0.26070E-02 2176 0.388E-01 0.942E-01 DAV: 5 -0.497570401714E+03 0.14492E-01 -0.42555E-02 2336 0.375E-01 0.995E-01 DAV: 6 -0.497560321088E+03 0.10081E-01 -0.43148E-02 2272 0.201E-01 0.692E-01 DAV: 7 -0.497545029205E+03 0.15292E-01 -0.81448E-03 2080 0.200E-01 0.568E-01 DAV: 8 -0.497542027369E+03 0.30018E-02 -0.48718E-03 2240 0.211E-01 0.864E-01 DAV: 9 -0.497549988946E+03 -0.79616E-02 -0.14375E-02 1952 0.265E-01 0.667E-01 DAV: 10 -0.497548565460E+03 0.14235E-02 -0.15413E-03 2080 0.567E-02 0.639E-01 DAV: 11 -0.497540453063E+03 0.81124E-02 -0.28708E-04 1632 0.112E-01 0.424E-01 DAV: 12 -0.497538481592E+03 0.19715E-02 -0.45622E-04 1920 0.731E-02 0.293E-02 DAV: 13 -0.497538527256E+03 -0.45665E-04 -0.26624E-04 1824 0.257E-02 52 F= -.50259288E+03 E0= -.50257343E+03 d E =-.752406E-01 curvature: -2.66 expect dE=-0.388E+00 dE for cont linesearch -0.264E-02 trial: gam= 0.94512 g(F)= 0.146E+00 g(S)= 0.000E+00 ort = 0.261E-01 (trialstep = 0.313E+00) search vector abs. value= 0.807E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497568081119E+03 -0.29600E-01 -0.92974E+00 1792 0.732E+00 0.926E-01 DAV: 2 -0.497636284373E+03 -0.68203E-01 -0.19788E-01 2208 0.106E+00 0.338E+00 DAV: 3 -0.497590644041E+03 0.45640E-01 -0.19436E-01 2048 0.455E-01 0.827E-01 DAV: 4 -0.497586824888E+03 0.38192E-02 -0.20152E-02 2144 0.190E-01 0.754E-01 DAV: 5 -0.497588052215E+03 -0.12273E-02 -0.76406E-02 2528 0.153E-01 0.895E-01 DAV: 6 -0.497583101187E+03 0.49510E-02 -0.11197E-02 2144 0.190E-01 0.421E-01 DAV: 7 -0.497582274851E+03 0.82634E-03 -0.12178E-03 2080 0.743E-02 0.142E-01 DAV: 8 -0.497582191409E+03 0.83441E-04 -0.42437E-04 1792 0.302E-02 53 F= -.50263514E+03 E0= -.50261490E+03 d E =-.422535E-01 trial-energy change: -0.042254 1 .order -0.042180 -0.053463 -0.030896 step: 0.7414(harm= 0.7414) dis= 0.02891 next Energy= -502.656214 (dE=-0.633E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497578213752E+03 0.40611E-02 -0.17427E+01 1792 0.100E+01 0.126E+00 DAV: 2 -0.497672907647E+03 -0.94694E-01 -0.37139E-01 2208 0.142E+00 0.370E+00 DAV: 3 -0.497622654080E+03 0.50254E-01 -0.29621E-01 2112 0.587E-01 0.106E+00 DAV: 4 -0.497622814150E+03 -0.16007E-03 -0.11186E-01 2240 0.292E-01 0.110E+00 DAV: 5 -0.497612906304E+03 0.99078E-02 -0.10486E-01 2432 0.231E-01 0.910E-01 DAV: 6 -0.497607864260E+03 0.50420E-02 -0.23756E-02 2144 0.287E-01 0.759E-01 DAV: 7 -0.497605057289E+03 0.28070E-02 -0.30282E-03 2048 0.119E-01 0.656E-02 DAV: 8 -0.497605136083E+03 -0.78793E-04 -0.42620E-04 2176 0.442E-02 54 F= -.50265624E+03 E0= -.50263554E+03 d E =-.633606E-01 curvature: -1.75 expect dE=-0.272E+00 dE for cont linesearch -0.104E-04 trial: gam= 1.31112 g(F)= 0.156E+00 g(S)= 0.000E+00 ort =-0.219E-02 (trialstep = 0.209E+00) search vector abs. value= 0.154E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497621172382E+03 -0.16115E-01 -0.83507E+00 1792 0.685E+00 0.661E-01 DAV: 2 -0.497641391553E+03 -0.20219E-01 -0.16358E-01 2176 0.909E-01 0.115E+00 DAV: 3 -0.497644616668E+03 -0.32251E-02 -0.69740E-03 2208 0.300E-01 0.768E-01 DAV: 4 -0.497636215510E+03 0.84012E-02 -0.28784E-03 2176 0.166E-01 0.473E-01 DAV: 5 -0.497650238654E+03 -0.14023E-01 -0.29080E-02 2272 0.238E-01 0.203E+00 DAV: 6 -0.497642356380E+03 0.78823E-02 -0.58812E-02 2368 0.157E-01 0.131E+00 DAV: 7 -0.497634764439E+03 0.75919E-02 -0.33200E-03 2112 0.154E-01 0.239E-01 DAV: 8 -0.497634475585E+03 0.28885E-03 -0.37331E-04 1984 0.611E-02 0.934E-02 DAV: 9 -0.497634420078E+03 0.55507E-04 -0.48446E-05 1504 0.176E-02 55 F= -.50268460E+03 E0= -.50266477E+03 d E =-.283526E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.028353 1 .order -0.028372 -0.031953 -0.024791 step: 0.8373(harm= 0.9338) dis= 0.04280 next Energy= -502.727521 (dE=-0.713E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497561491543E+03 0.72984E-01 -0.75091E+01 1792 0.205E+01 0.197E+00 DAV: 2 -0.497693447056E+03 -0.13196E+00 -0.14525E+00 2176 0.268E+00 0.125E+00 DAV: 3 -0.497735062991E+03 -0.41616E-01 -0.31097E-02 2144 0.536E-01 0.342E+00 DAV: 4 -0.497687564476E+03 0.47499E-01 -0.15992E-01 2112 0.408E-01 0.948E-01 DAV: 5 -0.497687370019E+03 0.19446E-03 -0.33470E-02 2176 0.370E-01 0.830E-01 DAV: 6 -0.497692990974E+03 -0.56210E-02 -0.15610E-01 2432 0.256E-01 0.103E+00 DAV: 7 -0.497682731503E+03 0.10259E-01 -0.99214E-03 2336 0.158E-01 0.461E-01 DAV: 8 -0.497680826949E+03 0.19046E-02 -0.32890E-03 2240 0.859E-02 0.167E-01 DAV: 9 -0.497680675778E+03 0.15117E-03 -0.16168E-03 2112 0.428E-02 0.112E-01 DAV: 10 -0.497680722977E+03 -0.47199E-04 -0.22418E-03 1568 0.324E-02 0.152E-01 DAV: 11 -0.497680642523E+03 0.80454E-04 -0.11317E-03 1536 0.208E-02 0.639E-02 DAV: 12 -0.497680628201E+03 0.14322E-04 -0.16380E-04 1536 0.110E-02 56 F= -.50272832E+03 E0= -.50270866E+03 d E =-.720796E-01 curvature: -4.62 expect dE=-0.143E+01 dE for cont linesearch -0.127E-02 trial: gam= 1.41563 g(F)= 0.310E+00 g(S)= 0.000E+00 ort = 0.205E-01 (trialstep = 0.149E+00) search vector abs. value= 0.345E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497712382870E+03 -0.31740E-01 -0.94369E+00 1792 0.722E+00 0.792E-01 DAV: 2 -0.497787326995E+03 -0.74944E-01 -0.18878E-01 2144 0.102E+00 0.351E+00 DAV: 3 -0.497731087117E+03 0.56240E-01 -0.19526E-01 2016 0.417E-01 0.631E-01 DAV: 4 -0.497728291394E+03 0.27957E-02 -0.56316E-03 2144 0.175E-01 0.433E-01 DAV: 5 -0.497736449708E+03 -0.81583E-02 -0.51729E-02 2432 0.174E-01 0.115E+00 DAV: 6 -0.497726727173E+03 0.97225E-02 -0.17834E-02 2400 0.139E-01 0.718E-02 DAV: 7 -0.497726780205E+03 -0.53032E-04 -0.50020E-04 2176 0.488E-02 57 F= -.50277447E+03 E0= -.50275445E+03 d E =-.461492E-01 trial-energy change: -0.046149 1 .order -0.045694 -0.050629 -0.040759 step: 0.4766(harm= 0.7657) dis= 0.03350 next Energy= -502.823949 (dE=-0.956E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497726587522E+03 0.13965E-03 -0.45349E+01 1792 0.158E+01 0.170E+00 DAV: 2 -0.497950910994E+03 -0.22432E+00 -0.89768E-01 2144 0.218E+00 0.416E+00 DAV: 3 -0.497821201934E+03 0.12971E+00 -0.51644E-01 2048 0.853E-01 0.103E+00 DAV: 4 -0.497816013043E+03 0.51889E-02 -0.57406E-02 2144 0.377E-01 0.103E+00 DAV: 5 -0.497817655509E+03 -0.16425E-02 -0.21803E-01 2592 0.315E-01 0.105E+00 DAV: 6 -0.497799125137E+03 0.18530E-01 -0.91693E-03 2144 0.282E-01 0.575E-01 DAV: 7 -0.497799378963E+03 -0.25383E-03 -0.53125E-02 2464 0.171E-01 0.729E-01 DAV: 8 -0.497797188339E+03 0.21906E-02 -0.21544E-02 2144 0.835E-02 0.195E-01 DAV: 9 -0.497798510463E+03 -0.13221E-02 -0.17479E-02 1760 0.650E-02 0.560E-01 DAV: 10 -0.497797552939E+03 0.95752E-03 -0.12654E-03 1600 0.431E-02 0.334E-01 DAV: 11 -0.497797130364E+03 0.42258E-03 -0.23245E-04 1824 0.309E-02 0.164E-01 DAV: 12 -0.497797016636E+03 0.11373E-03 -0.51018E-04 1440 0.172E-02 0.315E-02 DAV: 13 -0.497797018692E+03 -0.20557E-05 -0.43908E-05 1408 0.781E-03 58 F= -.50284493E+03 E0= -.50282584E+03 d E =-.116608E+00 curvature: -3.04 expect dE=-0.406E+00 dE for cont linesearch -0.205E-01 ZBRENT: increasing intervall opt : 1.1311 next Energy= -502.865927 (dE=-0.138E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497518805725E+03 0.27821E+00 -0.18077E+02 1792 0.316E+01 0.335E+00 DAV: 2 -0.498049036031E+03 -0.53023E+00 -0.36489E+00 2176 0.429E+00 0.453E+00 DAV: 3 -0.497905674576E+03 0.14336E+00 -0.12613E+00 2304 0.166E+00 0.208E+00 DAV: 4 -0.497860600812E+03 0.45074E-01 -0.15314E-01 2144 0.725E-01 0.133E+00 DAV: 5 -0.497875449906E+03 -0.14849E-01 -0.57897E-01 2496 0.672E-01 0.123E+00 DAV: 6 -0.497837517784E+03 0.37932E-01 -0.23150E-02 2176 0.492E-01 0.981E-01 DAV: 7 -0.497814195746E+03 0.23322E-01 -0.10941E-01 2400 0.400E-01 0.639E-01 DAV: 8 -0.497813017601E+03 0.11781E-02 -0.61874E-02 2176 0.170E-01 0.609E-01 DAV: 9 -0.497811025170E+03 0.19924E-02 -0.49160E-03 2176 0.670E-02 0.170E-01 DAV: 10 -0.497816665697E+03 -0.56405E-02 -0.10792E-02 2208 0.122E-01 0.109E+00 DAV: 11 -0.497812901779E+03 0.37639E-02 -0.13227E-02 2336 0.140E-01 0.398E-01 DAV: 12 -0.497811755727E+03 0.11461E-02 -0.44125E-03 2144 0.103E-01 0.454E-01 DAV: 13 -0.497810849087E+03 0.90664E-03 -0.21340E-03 1952 0.418E-02 0.121E-01 DAV: 14 -0.497810785043E+03 0.64044E-04 -0.89846E-04 1568 0.222E-02 59 F= -.50286011E+03 E0= -.50284225E+03 d E =-.131789E+00 curvature: -3.11 expect dE=-0.223E+01 dE for cont linesearch -0.112E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.8550 next Energy= -502.875483 (dE=-0.147E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497776283041E+03 0.34566E-01 -0.32153E+01 1792 0.133E+01 0.151E+00 DAV: 2 -0.497869490672E+03 -0.93208E-01 -0.66293E-01 2176 0.190E+00 0.117E+00 DAV: 3 -0.497837119052E+03 0.32372E-01 -0.11099E-01 2080 0.684E-01 0.126E+00 DAV: 4 -0.497850893485E+03 -0.13774E-01 -0.47649E-01 2304 0.377E-01 0.161E+00 DAV: 5 -0.497840182722E+03 0.10711E-01 -0.20277E-02 2304 0.334E-01 0.666E-01 DAV: 6 -0.497827682216E+03 0.12501E-01 -0.65601E-03 2112 0.332E-01 0.548E-01 DAV: 7 -0.497828592673E+03 -0.91046E-03 -0.95098E-03 2016 0.170E-01 0.450E-01 DAV: 8 -0.497826321956E+03 0.22707E-02 -0.48191E-03 2208 0.963E-02 0.122E-01 DAV: 9 -0.497826293573E+03 0.28383E-04 -0.82401E-04 1536 0.278E-02 60 F= -.50287487E+03 E0= -.50285558E+03 d E =-.146545E+00 curvature: -4.28 expect dE=-0.155E+01 dE for cont linesearch -0.169E-04 trial: gam= 1.40830 g(F)= 0.361E+00 g(S)= 0.000E+00 ort = 0.369E-02 (trialstep = 0.139E+00) search vector abs. value= 0.721E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497843685907E+03 -0.17364E-01 -0.16676E+01 1792 0.958E+00 0.111E+00 DAV: 2 -0.497875333405E+03 -0.31647E-01 -0.33237E-01 2144 0.125E+00 0.852E-01 DAV: 3 -0.497959798809E+03 -0.84465E-01 -0.35628E-01 2592 0.467E-01 0.455E+00 DAV: 4 -0.497888004823E+03 0.71794E-01 -0.26828E-01 2400 0.435E-01 0.102E+00 DAV: 5 -0.497871560479E+03 0.16444E-01 -0.62791E-02 2432 0.278E-01 0.542E-01 DAV: 6 -0.497870199382E+03 0.13611E-02 -0.91559E-03 2176 0.143E-01 0.249E-01 DAV: 7 -0.497870056542E+03 0.14284E-03 -0.21626E-03 2240 0.856E-02 0.283E-01 DAV: 8 -0.497870066955E+03 -0.10412E-04 -0.67895E-03 1664 0.633E-02 0.248E-01 DAV: 9 -0.497869736035E+03 0.33092E-03 -0.29898E-03 1664 0.467E-02 0.129E-01 DAV: 10 -0.497869650362E+03 0.85673E-04 -0.10643E-04 1536 0.163E-02 61 F= -.50291896E+03 E0= -.50290015E+03 d E =-.440862E-01 trial-energy change: -0.044086 1 .order -0.044150 -0.050887 -0.037414 step: 0.5246(harm= 0.5246) dis= 0.05839 next Energy= -502.970964 (dE=-0.961E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497706604747E+03 0.16313E+00 -0.12842E+02 1792 0.266E+01 0.308E+00 DAV: 2 -0.497988745795E+03 -0.28214E+00 -0.26066E+00 2176 0.365E+00 0.197E+00 DAV: 3 -0.497931630378E+03 0.57115E-01 -0.29080E-01 2240 0.112E+00 0.187E+00 DAV: 4 -0.497974895697E+03 -0.43265E-01 -0.13492E+00 2336 0.788E-01 0.139E+00 DAV: 5 -0.497941715765E+03 0.33180E-01 -0.34446E-02 2336 0.486E-01 0.106E+00 DAV: 6 -0.497913091079E+03 0.28625E-01 -0.21471E-02 2240 0.482E-01 0.501E-01 DAV: 7 -0.497924256135E+03 -0.11165E-01 -0.13183E-01 2176 0.264E-01 0.102E+00 DAV: 8 -0.497912513765E+03 0.11742E-01 -0.22914E-02 2208 0.161E-01 0.199E-01 DAV: 9 -0.497915546775E+03 -0.30330E-02 -0.52713E-03 2208 0.117E-01 0.839E-01 DAV: 10 -0.497912408696E+03 0.31381E-02 -0.14421E-02 2112 0.795E-02 0.255E-01 DAV: 11 -0.497916776372E+03 -0.43677E-02 -0.33266E-02 2176 0.105E-01 0.101E+00 DAV: 12 -0.497912489164E+03 0.42872E-02 -0.29453E-02 1792 0.837E-02 0.262E-01 DAV: 13 -0.497912169668E+03 0.31950E-03 -0.30298E-03 2048 0.380E-02 0.999E-02 DAV: 14 -0.497912189673E+03 -0.20005E-04 -0.33511E-05 1408 0.117E-02 62 F= -.50296420E+03 E0= -.50294584E+03 d E =-.893356E-01 curvature: -5.16 expect dE=-0.188E+01 dE for cont linesearch -0.192E-02 trial: gam= 0.82467 g(F)= 0.365E+00 g(S)= 0.000E+00 ort =-0.518E-01 (trialstep = 0.216E+00) search vector abs. value= 0.519E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497918751320E+03 -0.65817E-02 -0.31328E+01 1792 0.131E+01 0.125E+00 DAV: 2 -0.497992851879E+03 -0.74101E-01 -0.60815E-01 2176 0.174E+00 0.229E+00 DAV: 3 -0.497992496829E+03 0.35505E-03 -0.11103E-01 2304 0.568E-01 0.108E+00 DAV: 4 -0.497994645710E+03 -0.21489E-02 -0.20917E-01 2400 0.362E-01 0.106E+00 DAV: 5 -0.497978066729E+03 0.16579E-01 -0.83677E-02 2432 0.272E-01 0.761E-01 DAV: 6 -0.497967351874E+03 0.10715E-01 -0.14259E-02 2176 0.275E-01 0.185E-01 DAV: 7 -0.497968446586E+03 -0.10947E-02 -0.36371E-03 2272 0.132E-01 0.500E-01 DAV: 8 -0.497967735348E+03 0.71124E-03 -0.10776E-02 2048 0.938E-02 0.313E-01 DAV: 9 -0.497967387685E+03 0.34766E-03 -0.11322E-02 1920 0.640E-02 0.263E-01 DAV: 10 -0.497967240978E+03 0.14671E-03 -0.67540E-03 1728 0.394E-02 0.189E-01 DAV: 11 -0.497967291762E+03 -0.50784E-04 -0.50172E-03 1664 0.334E-02 0.211E-01 DAV: 12 -0.497967069325E+03 0.22244E-03 -0.89636E-04 1536 0.208E-02 0.182E-02 DAV: 13 -0.497967073487E+03 -0.41624E-05 -0.38862E-05 1376 0.807E-03 63 F= -.50302014E+03 E0= -.50300234E+03 d E =-.559312E-01 trial-energy change: -0.055931 1 .order -0.056041 -0.069626 -0.042457 step: 0.5536(harm= 0.5536) dis= 0.05948 next Energy= -503.053420 (dE=-0.892E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.497878448239E+03 0.88621E-01 -0.76388E+01 1792 0.205E+01 0.197E+00 DAV: 2 -0.498021006291E+03 -0.14256E+00 -0.14771E+00 2176 0.270E+00 0.178E+00 DAV: 3 -0.498054111720E+03 -0.33105E-01 -0.11617E-01 2272 0.989E-01 0.133E+00 DAV: 4 -0.498041461448E+03 0.12650E-01 -0.25264E-01 2240 0.521E-01 0.115E+00 DAV: 5 -0.498022164110E+03 0.19297E-01 -0.14335E-01 2336 0.370E-01 0.933E-01 DAV: 6 -0.497998394310E+03 0.23770E-01 -0.50152E-02 2144 0.483E-01 0.354E-01 DAV: 7 -0.498005784632E+03 -0.73903E-02 -0.39756E-02 2272 0.227E-01 0.135E+00 DAV: 8 -0.498003296540E+03 0.24881E-02 -0.84641E-02 2048 0.249E-01 0.582E-01 DAV: 9 -0.498001450459E+03 0.18461E-02 -0.15568E-03 2112 0.723E-02 0.474E-01 DAV: 10 -0.497997872032E+03 0.35784E-02 -0.20677E-03 1760 0.108E-01 0.523E-02 DAV: 11 -0.497998091102E+03 -0.21907E-03 -0.10894E-03 2080 0.453E-02 0.182E-01 DAV: 12 -0.497997926382E+03 0.16472E-03 -0.10690E-03 1504 0.345E-02 0.694E-02 DAV: 13 -0.497997931126E+03 -0.47431E-05 -0.53499E-05 1536 0.141E-02 64 F= -.50305304E+03 E0= -.50303637E+03 d E =-.888371E-01 curvature: -4.45 expect dE=-0.160E+01 dE for cont linesearch -0.125E-04 trial: gam= 0.52372 g(F)= 0.359E+00 g(S)= 0.000E+00 ort =-0.382E-02 (trialstep = 0.284E+00) search vector abs. value= 0.178E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498043627712E+03 -0.45701E-01 -0.18658E+01 1792 0.101E+01 0.147E+00 DAV: 2 -0.498208057418E+03 -0.16443E+00 -0.41816E-01 2176 0.157E+00 0.431E+00 DAV: 3 -0.498083396660E+03 0.12466E+00 -0.46648E-01 2240 0.773E-01 0.893E-01 DAV: 4 -0.498083332271E+03 0.64389E-04 -0.53405E-02 2176 0.295E-01 0.941E-01 DAV: 5 -0.498082924876E+03 0.40739E-03 -0.17140E-01 2496 0.263E-01 0.932E-01 DAV: 6 -0.498069912795E+03 0.13012E-01 -0.94886E-03 2080 0.257E-01 0.309E-01 DAV: 7 -0.498070244352E+03 -0.33156E-03 -0.16082E-02 2240 0.117E-01 0.386E-01 DAV: 8 -0.498069755339E+03 0.48901E-03 -0.12634E-02 2240 0.639E-02 0.241E-01 DAV: 9 -0.498070931365E+03 -0.11760E-02 -0.22241E-02 1856 0.711E-02 0.515E-01 DAV: 10 -0.498069584455E+03 0.13469E-02 -0.24814E-03 1792 0.387E-02 0.157E-01 DAV: 11 -0.498069479691E+03 0.10476E-03 -0.12770E-03 1760 0.229E-02 0.334E-02 DAV: 12 -0.498069481020E+03 -0.13284E-05 -0.12565E-04 1376 0.971E-03 65 F= -.50312543E+03 E0= -.50310868E+03 d E =-.723888E-01 trial-energy change: -0.072389 1 .order -0.073042 -0.101364 -0.044719 step: 0.5415(harm= 0.5074) dis= 0.03310 next Energy= -503.145278 (dE=-0.922E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498065266096E+03 0.42136E-02 -0.15431E+01 1792 0.922E+00 0.132E+00 DAV: 2 -0.498199351890E+03 -0.13409E+00 -0.34349E-01 2176 0.142E+00 0.420E+00 DAV: 3 -0.498097657823E+03 0.10169E+00 -0.41496E-01 2240 0.690E-01 0.806E-01 DAV: 4 -0.498093353667E+03 0.43042E-02 -0.87652E-03 2176 0.229E-01 0.611E-01 DAV: 5 -0.498106040741E+03 -0.12687E-01 -0.87325E-02 2336 0.317E-01 0.120E+00 DAV: 6 -0.498087224043E+03 0.18817E-01 -0.20405E-02 2432 0.225E-01 0.147E-01 DAV: 7 -0.498087288991E+03 -0.64948E-04 -0.18895E-03 2144 0.796E-02 0.194E-01 DAV: 8 -0.498087158347E+03 0.13064E-03 -0.21279E-03 2016 0.506E-02 0.149E-01 DAV: 9 -0.498087236542E+03 -0.78195E-04 -0.45652E-03 1696 0.377E-02 0.193E-01 DAV: 10 -0.498087218203E+03 0.18340E-04 -0.54012E-03 1632 0.354E-02 0.168E-01 DAV: 11 -0.498087061727E+03 0.15648E-03 -0.12165E-03 1472 0.211E-02 0.205E-02 DAV: 12 -0.498087070168E+03 -0.84406E-05 -0.13884E-05 1504 0.670E-03 66 F= -.50314387E+03 E0= -.50312744E+03 d E =-.908304E-01 curvature: -1.23 expect dE=-0.292E+00 dE for cont linesearch -0.125E-03 trial: gam= 0.77565 g(F)= 0.237E+00 g(S)= 0.000E+00 ort =-0.134E-01 (trialstep = 0.335E+00) search vector abs. value= 0.129E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498121077906E+03 -0.34016E-01 -0.16237E+01 1792 0.953E+00 0.132E+00 DAV: 2 -0.498168141048E+03 -0.47063E-01 -0.34533E-01 2112 0.138E+00 0.903E-01 DAV: 3 -0.498150384579E+03 0.17756E-01 -0.54967E-02 2112 0.537E-01 0.101E+00 DAV: 4 -0.498162947236E+03 -0.12563E-01 -0.32634E-01 2400 0.311E-01 0.122E+00 DAV: 5 -0.498152423005E+03 0.10524E-01 -0.18503E-02 2304 0.257E-01 0.512E-01 DAV: 6 -0.498147187195E+03 0.52358E-02 -0.53028E-03 2208 0.285E-01 0.643E-01 DAV: 7 -0.498147505379E+03 -0.31818E-03 -0.22442E-02 1984 0.174E-01 0.459E-01 DAV: 8 -0.498145150834E+03 0.23545E-02 -0.33745E-03 2112 0.773E-02 0.145E-01 DAV: 9 -0.498144936833E+03 0.21400E-03 -0.14414E-04 1696 0.433E-02 0.808E-02 DAV: 10 -0.498144918653E+03 0.18180E-04 -0.31601E-04 1600 0.241E-02 67 F= -.50320329E+03 E0= -.50318705E+03 d E =-.594168E-01 trial-energy change: -0.059417 1 .order -0.059255 -0.075823 -0.042687 step: 0.7668(harm= 0.7668) dis= 0.03530 next Energy= -503.230623 (dE=-0.868E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498132024591E+03 0.12912E-01 -0.26960E+01 1792 0.123E+01 0.176E+00 DAV: 2 -0.498231508730E+03 -0.99484E-01 -0.64785E-01 2240 0.196E+00 0.148E+00 DAV: 3 -0.498187337688E+03 0.44171E-01 -0.21054E-01 2208 0.831E-01 0.106E+00 DAV: 4 -0.498192311640E+03 -0.49740E-02 -0.27965E-01 2400 0.444E-01 0.185E+00 DAV: 5 -0.498172939750E+03 0.19372E-01 -0.13984E-01 2176 0.323E-01 0.543E-01 DAV: 6 -0.498175930436E+03 -0.29907E-02 -0.19462E-02 2176 0.245E-01 0.106E+00 DAV: 7 -0.498172077731E+03 0.38527E-02 -0.27677E-03 2080 0.184E-01 0.456E-01 DAV: 8 -0.498170830322E+03 0.12474E-02 -0.13916E-02 2240 0.131E-01 0.390E-01 DAV: 9 -0.498170304256E+03 0.52607E-03 -0.10943E-02 1888 0.590E-02 0.255E-01 DAV: 10 -0.498170219189E+03 0.85067E-04 -0.73817E-03 1760 0.403E-02 0.203E-01 DAV: 11 -0.498170051986E+03 0.16720E-03 -0.62952E-04 1664 0.235E-02 0.506E-02 DAV: 12 -0.498170071636E+03 -0.19650E-04 -0.17993E-04 1536 0.112E-02 68 F= -.50323054E+03 E0= -.50321419E+03 d E =-.866712E-01 curvature: -2.18 expect dE=-0.620E+00 dE for cont linesearch -0.178E-04 trial: gam= 1.19394 g(F)= 0.285E+00 g(S)= 0.000E+00 ort =-0.324E-02 (trialstep = 0.257E+00) search vector abs. value= 0.211E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498198284241E+03 -0.28232E-01 -0.16293E+01 1792 0.956E+00 0.141E+00 DAV: 2 -0.498275641534E+03 -0.77357E-01 -0.34603E-01 2176 0.136E+00 0.330E+00 DAV: 3 -0.498239038209E+03 0.36603E-01 -0.24143E-01 2272 0.632E-01 0.803E-01 DAV: 4 -0.498247465896E+03 -0.84277E-02 -0.10799E-01 2304 0.325E-01 0.972E-01 DAV: 5 -0.498236608293E+03 0.10858E-01 -0.80621E-02 2400 0.234E-01 0.689E-01 DAV: 6 -0.498232223700E+03 0.43846E-02 -0.23837E-02 2176 0.176E-01 0.448E-01 DAV: 7 -0.498228660679E+03 0.35630E-02 -0.88162E-03 2272 0.109E-01 0.406E-01 DAV: 8 -0.498225704317E+03 0.29564E-02 -0.55301E-03 2112 0.837E-02 0.331E-01 DAV: 9 -0.498223490102E+03 0.22142E-02 -0.28783E-03 1856 0.885E-02 0.116E-01 DAV: 10 -0.498223481702E+03 0.83993E-05 -0.17492E-03 1952 0.361E-02 0.995E-02 DAV: 11 -0.498223420176E+03 0.61526E-04 -0.85990E-04 1536 0.198E-02 69 F= -.50328609E+03 E0= -.50327006E+03 d E =-.555423E-01 trial-energy change: -0.055542 1 .order -0.055399 -0.072142 -0.038656 step: 0.5533(harm= 0.5533) dis= 0.03151 next Energy= -503.308255 (dE=-0.777E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498208385790E+03 0.15096E-01 -0.21723E+01 1792 0.110E+01 0.160E+00 DAV: 2 -0.498270723499E+03 -0.62338E-01 -0.45476E-01 2176 0.153E+00 0.233E+00 DAV: 3 -0.498266860052E+03 0.38634E-02 -0.47529E-02 2400 0.739E-01 0.882E-01 DAV: 4 -0.498269724493E+03 -0.28644E-02 -0.79976E-02 2208 0.336E-01 0.949E-01 DAV: 5 -0.498264214056E+03 0.55104E-02 -0.12668E-01 2464 0.251E-01 0.832E-01 DAV: 6 -0.498254653706E+03 0.95604E-02 -0.22003E-02 2176 0.222E-01 0.377E-01 DAV: 7 -0.498249326946E+03 0.53268E-02 -0.31194E-03 2176 0.148E-01 0.342E-01 DAV: 8 -0.498244469332E+03 0.48576E-02 -0.19700E-03 2272 0.125E-01 0.266E-01 DAV: 9 -0.498245275299E+03 -0.80597E-03 -0.22909E-03 2208 0.168E-01 0.660E-01 DAV: 10 -0.498243587610E+03 0.16877E-02 -0.21298E-03 1984 0.139E-01 0.228E-01 DAV: 11 -0.498242603369E+03 0.98424E-03 -0.20948E-04 1664 0.482E-02 0.946E-02 DAV: 12 -0.498242615190E+03 -0.11822E-04 -0.67027E-05 1568 0.394E-02 70 F= -.50330781E+03 E0= -.50329065E+03 d E =-.772702E-01 curvature: -2.08 expect dE=-0.488E+00 dE for cont linesearch -0.782E-04 trial: gam= 0.77348 g(F)= 0.235E+00 g(S)= 0.000E+00 ort =-0.891E-02 (trialstep = 0.316E+00) search vector abs. value= 0.148E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498263479287E+03 -0.20876E-01 -0.18165E+01 1792 0.101E+01 0.133E+00 DAV: 2 -0.498304366745E+03 -0.40887E-01 -0.38682E-01 2176 0.137E+00 0.136E+00 DAV: 3 -0.498326176118E+03 -0.21809E-01 -0.39839E-01 2464 0.647E-01 0.105E+00 DAV: 4 -0.498310061119E+03 0.16115E-01 -0.82301E-02 2400 0.362E-01 0.667E-01 DAV: 5 -0.498307856263E+03 0.22049E-02 -0.89735E-02 2304 0.249E-01 0.792E-01 DAV: 6 -0.498298256704E+03 0.95996E-02 -0.76263E-02 2304 0.267E-01 0.530E-01 DAV: 7 -0.498293945423E+03 0.43113E-02 -0.51440E-03 2240 0.143E-01 0.152E-01 DAV: 8 -0.498293733299E+03 0.21212E-03 -0.54599E-04 2208 0.641E-02 0.184E-01 DAV: 9 -0.498293895130E+03 -0.16183E-03 -0.49857E-03 1920 0.551E-02 0.185E-01 DAV: 10 -0.498293657867E+03 0.23726E-03 -0.37776E-03 1696 0.457E-02 0.135E-01 DAV: 11 -0.498293568234E+03 0.89633E-04 -0.98383E-04 1536 0.186E-02 71 F= -.50336252E+03 E0= -.50334755E+03 d E =-.547111E-01 trial-energy change: -0.054711 1 .order -0.054527 -0.072014 -0.037041 step: 0.6510(harm= 0.6510) dis= 0.03144 next Energy= -503.381956 (dE=-0.741E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498275915563E+03 0.17742E-01 -0.20362E+01 1792 0.106E+01 0.140E+00 DAV: 2 -0.498317879890E+03 -0.41964E-01 -0.42191E-01 2176 0.145E+00 0.104E+00 DAV: 3 -0.498333862662E+03 -0.15983E-01 -0.11640E-01 2432 0.704E-01 0.978E-01 DAV: 4 -0.498336544263E+03 -0.26816E-02 -0.27014E-01 2400 0.395E-01 0.942E-01 DAV: 5 -0.498319106322E+03 0.17438E-01 -0.41870E-02 2336 0.262E-01 0.411E-01 DAV: 6 -0.498312304740E+03 0.68016E-02 -0.68910E-03 2304 0.262E-01 0.206E-01 DAV: 7 -0.498309745112E+03 0.25596E-02 -0.21518E-03 2304 0.176E-01 0.173E-01 DAV: 8 -0.498310115299E+03 -0.37019E-03 -0.70069E-03 2048 0.875E-02 0.252E-01 DAV: 9 -0.498309609191E+03 0.50611E-03 -0.41051E-03 1792 0.467E-02 0.876E-02 DAV: 10 -0.498309857637E+03 -0.24845E-03 -0.36647E-03 1760 0.346E-02 0.223E-01 DAV: 11 -0.498309793683E+03 0.63954E-04 -0.69668E-03 1632 0.449E-02 0.173E-01 DAV: 12 -0.498309581017E+03 0.21267E-03 -0.13483E-03 1536 0.308E-02 0.280E-02 DAV: 13 -0.498309583074E+03 -0.20570E-05 -0.22041E-05 1536 0.759E-03 72 F= -.50338248E+03 E0= -.50336822E+03 d E =-.746657E-01 curvature: -2.12 expect dE=-0.419E+00 dE for cont linesearch -0.766E-05 trial: gam= 0.80477 g(F)= 0.198E+00 g(S)= 0.000E+00 ort = 0.231E-02 (trialstep = 0.383E+00) search vector abs. value= 0.116E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498331083644E+03 -0.21503E-01 -0.21656E+01 1792 0.108E+01 0.110E+00 DAV: 2 -0.498373022597E+03 -0.41939E-01 -0.43882E-01 2176 0.145E+00 0.674E-01 DAV: 3 -0.498379887128E+03 -0.68645E-02 -0.42334E-02 2400 0.494E-01 0.756E-01 DAV: 4 -0.498382184573E+03 -0.22974E-02 -0.16298E-01 2432 0.291E-01 0.847E-01 DAV: 5 -0.498370537097E+03 0.11647E-01 -0.26545E-02 2368 0.204E-01 0.289E-01 DAV: 6 -0.498374099801E+03 -0.35627E-02 -0.52816E-03 2176 0.284E-01 0.946E-01 DAV: 7 -0.498370044579E+03 0.40552E-02 -0.11688E-02 2016 0.245E-01 0.246E-01 DAV: 8 -0.498369461314E+03 0.58326E-03 -0.25121E-03 2112 0.661E-02 0.165E-01 DAV: 9 -0.498368687017E+03 0.77430E-03 -0.36639E-04 1600 0.499E-02 0.122E-01 DAV: 10 -0.498368342490E+03 0.34453E-03 -0.48944E-04 1664 0.508E-02 0.375E-02 DAV: 11 -0.498368359747E+03 -0.17256E-04 -0.41579E-04 1504 0.208E-02 73 F= -.50344459E+03 E0= -.50343119E+03 d E =-.621074E-01 trial-energy change: -0.062107 1 .order -0.062066 -0.076396 -0.047737 step: 1.0212(harm= 1.0212) dis= 0.04194 next Energy= -503.484302 (dE=-0.102E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498298090396E+03 0.70252E-01 -0.60056E+01 1792 0.181E+01 0.185E+00 DAV: 2 -0.498412193385E+03 -0.11410E+00 -0.12253E+00 2176 0.241E+00 0.901E-01 DAV: 3 -0.498415024367E+03 -0.28310E-02 -0.69835E-02 2272 0.588E-01 0.914E-01 DAV: 4 -0.498418790880E+03 -0.37665E-02 -0.25803E-01 2336 0.386E-01 0.912E-01 DAV: 5 -0.498402833925E+03 0.15957E-01 -0.26738E-02 2304 0.288E-01 0.256E-01 DAV: 6 -0.498405116445E+03 -0.22825E-02 -0.49269E-03 2176 0.207E-01 0.559E-01 DAV: 7 -0.498403387068E+03 0.17294E-02 -0.53288E-03 2176 0.193E-01 0.214E-01 DAV: 8 -0.498403053003E+03 0.33407E-03 -0.76450E-03 2272 0.748E-02 0.220E-01 DAV: 9 -0.498402941979E+03 0.11102E-03 -0.94566E-03 1952 0.628E-02 0.237E-01 DAV: 10 -0.498402685046E+03 0.25693E-03 -0.64816E-03 1760 0.441E-02 0.138E-01 DAV: 11 -0.498402600348E+03 0.84698E-04 -0.13743E-03 1536 0.241E-02 0.504E-02 DAV: 12 -0.498402590967E+03 0.93808E-05 -0.38182E-05 1472 0.103E-02 74 F= -.50348432E+03 E0= -.50347164E+03 d E =-.101845E+00 curvature: -2.97 expect dE=-0.871E+00 dE for cont linesearch -0.180E-06 trial: gam= 1.56031 g(F)= 0.293E+00 g(S)= 0.000E+00 ort =-0.265E-03 (trialstep = 0.190E+00) search vector abs. value= 0.312E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498420430189E+03 -0.17830E-01 -0.13318E+01 1792 0.850E+00 0.112E+00 DAV: 2 -0.498447476024E+03 -0.27046E-01 -0.28891E-01 2176 0.117E+00 0.540E-01 DAV: 3 -0.498448100554E+03 -0.62453E-03 -0.10024E-02 2272 0.339E-01 0.372E-01 DAV: 4 -0.498449425028E+03 -0.13245E-02 -0.35683E-02 2208 0.221E-01 0.673E-01 DAV: 5 -0.498446146949E+03 0.32781E-02 -0.49083E-02 2336 0.142E-01 0.383E-01 DAV: 6 -0.498445923379E+03 0.22357E-03 -0.87813E-03 2144 0.126E-01 0.263E-01 DAV: 7 -0.498445505464E+03 0.41791E-03 -0.10176E-03 1984 0.114E-01 0.905E-02 DAV: 8 -0.498445236972E+03 0.26849E-03 -0.25022E-04 1664 0.502E-02 0.281E-02 DAV: 9 -0.498445233029E+03 0.39424E-05 -0.66672E-05 1536 0.187E-02 75 F= -.50352947E+03 E0= -.50351713E+03 d E =-.451448E-01 trial-energy change: -0.045145 1 .order -0.045066 -0.055599 -0.034532 step: 0.5018(harm= 0.5018) dis= 0.03072 next Energy= -503.557692 (dE=-0.734E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498402001515E+03 0.43235E-01 -0.35768E+01 1792 0.139E+01 0.185E+00 DAV: 2 -0.498474453877E+03 -0.72452E-01 -0.78115E-01 2176 0.193E+00 0.839E-01 DAV: 3 -0.498471999234E+03 0.24546E-02 -0.17097E-02 2304 0.455E-01 0.460E-01 DAV: 4 -0.498470535277E+03 0.14640E-02 -0.20177E-02 2112 0.290E-01 0.497E-01 DAV: 5 -0.498477315726E+03 -0.67804E-02 -0.11589E-01 2368 0.209E-01 0.905E-01 DAV: 6 -0.498469290383E+03 0.80253E-02 -0.11797E-02 2336 0.145E-01 0.145E-01 DAV: 7 -0.498469409648E+03 -0.11927E-03 -0.24964E-03 2112 0.948E-02 0.154E-01 DAV: 8 -0.498469172047E+03 0.23760E-03 -0.33235E-04 2080 0.582E-02 0.604E-02 DAV: 9 -0.498469167436E+03 0.46111E-05 -0.35297E-04 1536 0.301E-02 76 F= -.50355749E+03 E0= -.50354529E+03 d E =-.731711E-01 curvature: -2.68 expect dE=-0.645E+00 dE for cont linesearch -0.274E-04 trial: gam= 0.77839 g(F)= 0.241E+00 g(S)= 0.000E+00 ort =-0.565E-02 (trialstep = 0.252E+00) search vector abs. value= 0.212E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498485084482E+03 -0.15912E-01 -0.16073E+01 1792 0.938E+00 0.118E+00 DAV: 2 -0.498516025073E+03 -0.30941E-01 -0.34276E-01 2176 0.128E+00 0.542E-01 DAV: 3 -0.498529476482E+03 -0.13451E-01 -0.12863E-01 2400 0.349E-01 0.110E+00 DAV: 4 -0.498513643244E+03 0.15833E-01 -0.33173E-02 2464 0.246E-01 0.260E-01 DAV: 5 -0.498513515598E+03 0.12765E-03 -0.49344E-03 2176 0.157E-01 0.297E-01 DAV: 6 -0.498513535892E+03 -0.20294E-04 -0.13311E-02 2272 0.997E-02 0.224E-01 DAV: 7 -0.498513019333E+03 0.51656E-03 -0.16686E-03 1824 0.671E-02 0.330E-02 DAV: 8 -0.498513008817E+03 0.10517E-04 -0.88665E-05 1472 0.223E-02 77 F= -.50360514E+03 E0= -.50359387E+03 d E =-.476488E-01 trial-energy change: -0.047649 1 .order -0.047422 -0.059712 -0.035133 step: 0.6134(harm= 0.6134) dis= 0.03818 next Energy= -503.630025 (dE=-0.725E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498474876297E+03 0.38143E-01 -0.32774E+01 1792 0.134E+01 0.170E+00 DAV: 2 -0.498537149174E+03 -0.62273E-01 -0.69701E-01 2176 0.183E+00 0.677E-01 DAV: 3 -0.498538697185E+03 -0.15480E-02 -0.50948E-02 2240 0.367E-01 0.817E-01 DAV: 4 -0.498539073185E+03 -0.37600E-03 -0.16436E-01 2464 0.269E-01 0.803E-01 DAV: 5 -0.498531921435E+03 0.71517E-02 -0.13236E-02 2272 0.225E-01 0.137E-01 DAV: 6 -0.498531969876E+03 -0.48441E-04 -0.29466E-03 2208 0.109E-01 0.102E-01 DAV: 7 -0.498531941848E+03 0.28028E-04 -0.10169E-03 2144 0.394E-02 0.541E-02 DAV: 8 -0.498531942501E+03 -0.65320E-06 -0.47930E-04 1504 0.209E-02 78 F= -.50362968E+03 E0= -.50361918E+03 d E =-.721877E-01 curvature: -2.75 expect dE=-0.700E+00 dE for cont linesearch -0.267E-04 trial: gam= 1.03877 g(F)= 0.254E+00 g(S)= 0.000E+00 ort =-0.454E-02 (trialstep = 0.272E+00) search vector abs. value= 0.254E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498545043291E+03 -0.13101E-01 -0.20972E+01 1792 0.106E+01 0.118E+00 DAV: 2 -0.498584966224E+03 -0.39923E-01 -0.46205E-01 2176 0.147E+00 0.748E-01 DAV: 3 -0.498602278225E+03 -0.17312E-01 -0.25101E-01 2432 0.449E-01 0.948E-01 DAV: 4 -0.498581115387E+03 0.21163E-01 -0.17267E-02 2400 0.277E-01 0.335E-01 DAV: 5 -0.498584515258E+03 -0.33999E-02 -0.34549E-02 2272 0.198E-01 0.641E-01 DAV: 6 -0.498589535214E+03 -0.50200E-02 -0.17639E-01 2432 0.246E-01 0.755E-01 DAV: 7 -0.498581251244E+03 0.82840E-02 -0.51545E-03 2336 0.122E-01 0.280E-01 DAV: 8 -0.498580750696E+03 0.50055E-03 -0.27342E-03 2112 0.469E-02 0.248E-02 DAV: 9 -0.498580781728E+03 -0.31032E-04 -0.21433E-04 1600 0.220E-02 79 F= -.50368356E+03 E0= -.50367312E+03 d E =-.538785E-01 trial-energy change: -0.053879 1 .order -0.053738 -0.067833 -0.039644 step: 0.6541(harm= 0.6541) dis= 0.04963 next Energy= -503.711298 (dE=-0.816E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498530362087E+03 0.50389E-01 -0.41413E+01 1792 0.149E+01 0.163E+00 DAV: 2 -0.498606575970E+03 -0.76214E-01 -0.89531E-01 2176 0.206E+00 0.849E-01 DAV: 3 -0.498602860223E+03 0.37157E-02 -0.23217E-02 2176 0.373E-01 0.612E-01 DAV: 4 -0.498620148748E+03 -0.17289E-01 -0.18540E-01 2432 0.383E-01 0.901E-01 DAV: 5 -0.498603005755E+03 0.17143E-01 -0.86905E-03 2400 0.239E-01 0.516E-01 DAV: 6 -0.498608032409E+03 -0.50267E-02 -0.12468E-01 2432 0.251E-01 0.733E-01 DAV: 7 -0.498601308617E+03 0.67238E-02 -0.73292E-03 2176 0.135E-01 0.204E-01 DAV: 8 -0.498601225326E+03 0.83291E-04 -0.64553E-03 2272 0.581E-02 0.149E-01 DAV: 9 -0.498602613624E+03 -0.13883E-02 -0.17430E-02 2048 0.789E-02 0.446E-01 DAV: 10 -0.498601105356E+03 0.15083E-02 -0.42531E-03 1696 0.495E-02 0.536E-02 DAV: 11 -0.498601099755E+03 0.56009E-05 -0.13332E-04 1536 0.132E-02 80 F= -.50371156E+03 E0= -.50370098E+03 d E =-.818774E-01 curvature: -3.32 expect dE=-0.692E+00 dE for cont linesearch -0.957E-05 trial: gam= 0.76225 g(F)= 0.208E+00 g(S)= 0.000E+00 ort = 0.270E-02 (trialstep = 0.348E+00) search vector abs. value= 0.169E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498603684625E+03 -0.25793E-02 -0.25216E+01 1792 0.117E+01 0.134E+00 DAV: 2 -0.498650692414E+03 -0.47008E-01 -0.54050E-01 2176 0.162E+00 0.644E-01 DAV: 3 -0.498649975066E+03 0.71735E-03 -0.26252E-02 2176 0.291E-01 0.677E-01 DAV: 4 -0.498654020328E+03 -0.40453E-02 -0.12690E-01 2432 0.229E-01 0.806E-01 DAV: 5 -0.498647243051E+03 0.67773E-02 -0.80126E-03 2272 0.194E-01 0.266E-01 DAV: 6 -0.498647217811E+03 0.25240E-04 -0.13656E-02 2176 0.159E-01 0.158E-01 DAV: 7 -0.498646947867E+03 0.26994E-03 -0.92133E-04 2176 0.668E-02 0.771E-02 DAV: 8 -0.498646892342E+03 0.55524E-04 -0.19737E-04 1920 0.307E-02 81 F= -.50376332E+03 E0= -.50375274E+03 d E =-.517558E-01 trial-energy change: -0.051756 1 .order -0.051591 -0.073225 -0.029957 step: 0.5894(harm= 0.5894) dis= 0.03197 next Energy= -503.773522 (dE=-0.620E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498632238040E+03 0.14710E-01 -0.12085E+01 1792 0.808E+00 0.921E-01 DAV: 2 -0.498654894806E+03 -0.22657E-01 -0.26004E-01 2176 0.112E+00 0.450E-01 DAV: 3 -0.498655738328E+03 -0.84352E-03 -0.21666E-02 2304 0.215E-01 0.597E-01 DAV: 4 -0.498655461144E+03 0.27718E-03 -0.65097E-02 2400 0.154E-01 0.569E-01 DAV: 5 -0.498653117503E+03 0.23436E-02 -0.92041E-03 2304 0.140E-01 0.113E-01 DAV: 6 -0.498653239184E+03 -0.12168E-03 -0.34360E-03 2144 0.102E-01 0.802E-02 DAV: 7 -0.498653101547E+03 0.13764E-03 -0.46595E-04 2048 0.467E-02 0.359E-02 DAV: 8 -0.498653090512E+03 0.11036E-04 -0.75722E-05 1568 0.194E-02 82 F= -.50377391E+03 E0= -.50376330E+03 d E =-.623497E-01 curvature: -2.36 expect dE=-0.389E+00 dE for cont linesearch -0.205E-06 trial: gam= 0.81994 g(F)= 0.165E+00 g(S)= 0.000E+00 ort = 0.383E-03 (trialstep = 0.397E+00) search vector abs. value= 0.130E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498655906088E+03 -0.28045E-02 -0.24105E+01 1792 0.111E+01 0.105E+00 DAV: 2 -0.498700533678E+03 -0.44628E-01 -0.49543E-01 2176 0.152E+00 0.573E-01 DAV: 3 -0.498698264089E+03 0.22696E-02 -0.73464E-03 2208 0.248E-01 0.349E-01 DAV: 4 -0.498699007677E+03 -0.74359E-03 -0.13698E-02 2176 0.212E-01 0.426E-01 DAV: 5 -0.498699452774E+03 -0.44510E-03 -0.44008E-02 2272 0.136E-01 0.480E-01 DAV: 6 -0.498697792354E+03 0.16604E-02 -0.79427E-03 2304 0.969E-02 0.967E-02 DAV: 7 -0.498697717542E+03 0.74813E-04 -0.52055E-04 1984 0.596E-02 83 F= -.50382468E+03 E0= -.50381406E+03 d E =-.507746E-01 trial-energy change: -0.050775 1 .order -0.050693 -0.065425 -0.035962 step: 0.8805(harm= 0.8805) dis= 0.04283 next Energy= -503.846550 (dE=-0.726E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498648585189E+03 0.49207E-01 -0.35870E+01 1792 0.136E+01 0.128E+00 DAV: 2 -0.498715376842E+03 -0.66792E-01 -0.74015E-01 2176 0.186E+00 0.694E-01 DAV: 3 -0.498712095283E+03 0.32816E-02 -0.11333E-02 2176 0.304E-01 0.430E-01 DAV: 4 -0.498718032053E+03 -0.59368E-02 -0.44273E-02 2304 0.288E-01 0.752E-01 DAV: 5 -0.498712179546E+03 0.58525E-02 -0.54330E-02 2304 0.184E-01 0.363E-01 DAV: 6 -0.498711556374E+03 0.62317E-03 -0.12877E-02 2272 0.122E-01 0.191E-01 DAV: 7 -0.498711253576E+03 0.30280E-03 -0.13043E-03 2176 0.787E-02 0.508E-02 DAV: 8 -0.498711231056E+03 0.22520E-04 -0.21908E-04 1792 0.323E-02 84 F= -.50384612E+03 E0= -.50383545E+03 d E =-.722054E-01 curvature: -3.46 expect dE=-0.938E+00 dE for cont linesearch -0.271E-04 trial: gam= 1.61642 g(F)= 0.271E+00 g(S)= 0.000E+00 ort =-0.318E-02 (trialstep = 0.175E+00) search vector abs. value= 0.365E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498724192225E+03 -0.12939E-01 -0.14221E+01 1792 0.834E+00 0.823E-01 DAV: 2 -0.498750816046E+03 -0.26624E-01 -0.29320E-01 2176 0.113E+00 0.483E-01 DAV: 3 -0.498751404594E+03 -0.58855E-03 -0.29420E-02 2272 0.263E-01 0.565E-01 DAV: 4 -0.498751453091E+03 -0.48497E-04 -0.84600E-02 2272 0.180E-01 0.603E-01 DAV: 5 -0.498748783962E+03 0.26691E-02 -0.28212E-02 2272 0.148E-01 0.249E-01 DAV: 6 -0.498748436680E+03 0.34728E-03 -0.53580E-03 2176 0.121E-01 0.125E-01 DAV: 7 -0.498748308218E+03 0.12846E-03 -0.59128E-04 2112 0.640E-02 0.479E-02 DAV: 8 -0.498748265124E+03 0.43094E-04 -0.11644E-04 1568 0.257E-02 85 F= -.50388771E+03 E0= -.50387707E+03 d E =-.415913E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.041591 1 .order -0.041405 -0.046591 -0.036219 step: 0.7013(harm= 0.7876) dis= 0.05732 next Energy= -503.950755 (dE=-0.105E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498571000077E+03 0.17731E+00 -0.12796E+02 1792 0.250E+01 0.246E+00 DAV: 2 -0.498821736874E+03 -0.25074E+00 -0.26737E+00 2176 0.342E+00 0.140E+00 DAV: 3 -0.498800041845E+03 0.21695E-01 -0.57035E-02 2272 0.707E-01 0.834E-01 DAV: 4 -0.498808448184E+03 -0.84063E-02 -0.11528E-01 2304 0.558E-01 0.778E-01 DAV: 5 -0.498797403388E+03 0.11045E-01 -0.80346E-02 2272 0.330E-01 0.468E-01 DAV: 6 -0.498798891102E+03 -0.14877E-02 -0.17827E-02 2240 0.327E-01 0.336E-01 DAV: 7 -0.498795729251E+03 0.31619E-02 -0.50342E-03 2144 0.172E-01 0.150E-01 DAV: 8 -0.498795494372E+03 0.23488E-03 -0.14931E-03 2336 0.103E-01 0.123E-01 DAV: 9 -0.498795489180E+03 0.51926E-05 -0.23756E-03 2208 0.608E-02 0.118E-01 DAV: 10 -0.498795351863E+03 0.13732E-03 -0.11475E-03 1536 0.343E-02 0.458E-02 DAV: 11 -0.498795387666E+03 -0.35803E-04 -0.46605E-04 1568 0.269E-02 86 F= -.50394833E+03 E0= -.50393792E+03 d E =-.102214E+00 curvature: -5.31 expect dE=-0.107E+01 dE for cont linesearch -0.663E-03 trial: gam= 0.55625 g(F)= 0.201E+00 g(S)= 0.000E+00 ort = 0.214E-01 (trialstep = 0.281E+00) search vector abs. value= 0.136E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498810569655E+03 -0.15218E-01 -0.13909E+01 1792 0.837E+00 0.116E+00 DAV: 2 -0.498837765276E+03 -0.27196E-01 -0.30088E-01 2176 0.117E+00 0.581E-01 DAV: 3 -0.498847964557E+03 -0.10199E-01 -0.12146E-01 2400 0.371E-01 0.887E-01 DAV: 4 -0.498836444999E+03 0.11520E-01 -0.72818E-02 2400 0.243E-01 0.512E-01 DAV: 5 -0.498835574025E+03 0.87097E-03 -0.32549E-02 2336 0.193E-01 0.387E-01 DAV: 6 -0.498834095228E+03 0.14788E-02 -0.54623E-03 2240 0.128E-01 0.545E-02 DAV: 7 -0.498834114136E+03 -0.18907E-04 -0.54147E-04 2176 0.559E-02 87 F= -.50399060E+03 E0= -.50398011E+03 d E =-.422723E-01 trial-energy change: -0.042272 1 .order -0.042183 -0.059714 -0.024652 step: 0.4778(harm= 0.4778) dis= 0.02355 next Energy= -503.999179 (dE=-0.508E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498828779036E+03 0.53162E-02 -0.68755E+00 1792 0.589E+00 0.815E-01 DAV: 2 -0.498842461913E+03 -0.13683E-01 -0.14689E-01 2176 0.829E-01 0.420E-01 DAV: 3 -0.498845721550E+03 -0.32596E-02 -0.21697E-02 2304 0.287E-01 0.593E-01 DAV: 4 -0.498845660146E+03 0.61404E-04 -0.79233E-02 2240 0.190E-01 0.695E-01 DAV: 5 -0.498840603500E+03 0.50566E-02 -0.15627E-02 2272 0.141E-01 0.166E-01 DAV: 6 -0.498841412431E+03 -0.80893E-03 -0.13884E-03 2176 0.122E-01 0.265E-01 DAV: 7 -0.498840661645E+03 0.75079E-03 -0.88077E-04 2016 0.109E-01 0.872E-02 DAV: 8 -0.498840500018E+03 0.16163E-03 -0.18870E-04 1856 0.369E-02 0.346E-02 DAV: 9 -0.498840483887E+03 0.16131E-04 -0.20122E-05 1472 0.151E-02 88 F= -.50399939E+03 E0= -.50398882E+03 d E =-.510655E-01 curvature: -1.52 expect dE=-0.210E+00 dE for cont linesearch -0.246E-05 trial: gam= 0.74313 g(F)= 0.138E+00 g(S)= 0.000E+00 ort = 0.148E-02 (trialstep = 0.320E+00) search vector abs. value= 0.889E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498854358660E+03 -0.13859E-01 -0.10358E+01 1792 0.716E+00 0.130E+00 DAV: 2 -0.498875811219E+03 -0.21453E-01 -0.21759E-01 2176 0.101E+00 0.517E-01 DAV: 3 -0.498878043935E+03 -0.22327E-02 -0.20807E-02 2240 0.361E-01 0.668E-01 DAV: 4 -0.498874064521E+03 0.39794E-02 -0.66030E-03 2304 0.292E-01 0.269E-01 DAV: 5 -0.498872983309E+03 0.10812E-02 -0.59347E-03 2048 0.125E-01 0.265E-01 DAV: 6 -0.498872670092E+03 0.31322E-03 -0.84598E-03 2208 0.658E-02 0.190E-01 DAV: 7 -0.498872426183E+03 0.24391E-03 -0.12556E-03 2112 0.652E-02 0.824E-02 DAV: 8 -0.498872345422E+03 0.80761E-04 -0.89116E-05 1600 0.273E-02 89 F= -.50403311E+03 E0= -.50402256E+03 d E =-.337135E-01 trial-energy change: -0.033713 1 .order -0.033643 -0.044600 -0.022687 step: 0.6513(harm= 0.6513) dis= 0.02675 next Energy= -504.044782 (dE=-0.454E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498862827086E+03 0.95991E-02 -0.11097E+01 1792 0.742E+00 0.134E+00 DAV: 2 -0.498885727385E+03 -0.22900E-01 -0.23386E-01 2176 0.105E+00 0.532E-01 DAV: 3 -0.498887931357E+03 -0.22040E-02 -0.21114E-02 2272 0.371E-01 0.675E-01 DAV: 4 -0.498883928165E+03 0.40032E-02 -0.64964E-03 2336 0.298E-01 0.275E-01 DAV: 5 -0.498882400388E+03 0.15278E-02 -0.29738E-03 2048 0.125E-01 0.139E-01 DAV: 6 -0.498882722910E+03 -0.32252E-03 -0.54659E-03 2240 0.893E-02 0.290E-01 DAV: 7 -0.498882168109E+03 0.55480E-03 -0.35644E-03 2272 0.525E-02 0.835E-02 DAV: 8 -0.498882098470E+03 0.69639E-04 -0.99682E-05 1632 0.237E-02 90 F= -.50404471E+03 E0= -.50403419E+03 d E =-.453150E-01 curvature: -2.08 expect dE=-0.377E+00 dE for cont linesearch -0.185E-05 trial: gam= 1.24938 g(F)= 0.181E+00 g(S)= 0.000E+00 ort =-0.891E-03 (trialstep = 0.219E+00) search vector abs. value= 0.157E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498899318312E+03 -0.17150E-01 -0.86600E+00 1792 0.664E+00 0.856E-01 DAV: 2 -0.498914943836E+03 -0.15626E-01 -0.17281E-01 2176 0.892E-01 0.339E-01 DAV: 3 -0.498914006827E+03 0.93701E-03 -0.33765E-03 2208 0.163E-01 0.224E-01 DAV: 4 -0.498917201723E+03 -0.31949E-02 -0.22241E-02 2240 0.157E-01 0.605E-01 DAV: 5 -0.498914265867E+03 0.29359E-02 -0.27155E-02 2368 0.117E-01 0.247E-01 DAV: 6 -0.498913787466E+03 0.47840E-03 -0.36050E-03 2112 0.759E-02 0.958E-02 DAV: 7 -0.498913729433E+03 0.58033E-04 -0.35449E-04 1760 0.435E-02 91 F= -.50407736E+03 E0= -.50406680E+03 d E =-.326463E-01 trial-energy change: -0.032646 1 .order -0.032514 -0.039520 -0.025509 step: 0.6181(harm= 0.6181) dis= 0.03097 next Energy= -504.100446 (dE=-0.557E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498887408416E+03 0.26379E-01 -0.28694E+01 1792 0.121E+01 0.156E+00 DAV: 2 -0.498939388425E+03 -0.51980E-01 -0.57386E-01 2176 0.162E+00 0.624E-01 DAV: 3 -0.498936213403E+03 0.31750E-02 -0.10065E-02 2176 0.291E-01 0.388E-01 DAV: 4 -0.498941480249E+03 -0.52668E-02 -0.81760E-03 2208 0.282E-01 0.686E-01 DAV: 5 -0.498935339215E+03 0.61410E-02 -0.40999E-03 2144 0.222E-01 0.152E-01 DAV: 6 -0.498936238538E+03 -0.89932E-03 -0.81056E-03 2240 0.112E-01 0.352E-01 DAV: 7 -0.498935308727E+03 0.92981E-03 -0.98409E-03 2208 0.661E-02 0.909E-02 DAV: 8 -0.498935258924E+03 0.49802E-04 -0.56501E-04 1600 0.265E-02 92 F= -.50410048E+03 E0= -.50409001E+03 d E =-.557727E-01 curvature: -2.68 expect dE=-0.330E+00 dE for cont linesearch -0.113E-04 trial: gam= 0.64025 g(F)= 0.123E+00 g(S)= 0.000E+00 ort =-0.256E-02 (trialstep = 0.299E+00) search vector abs. value= 0.762E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498948325145E+03 -0.13016E-01 -0.83732E+00 1792 0.671E+00 0.835E-01 DAV: 2 -0.498965465422E+03 -0.17140E-01 -0.18349E-01 2176 0.959E-01 0.565E-01 DAV: 3 -0.498967752963E+03 -0.22875E-02 -0.10400E-02 2368 0.348E-01 0.450E-01 DAV: 4 -0.498962881835E+03 0.48711E-02 -0.56717E-03 2016 0.199E-01 0.252E-01 DAV: 5 -0.498967548135E+03 -0.46663E-02 -0.97170E-03 2144 0.245E-01 0.592E-01 DAV: 6 -0.498962749835E+03 0.47983E-02 -0.11594E-02 2016 0.165E-01 0.220E-01 DAV: 7 -0.498962858518E+03 -0.10868E-03 -0.69178E-03 2208 0.967E-02 0.170E-01 DAV: 8 -0.498962522713E+03 0.33581E-03 -0.66684E-04 1984 0.400E-02 0.851E-02 DAV: 9 -0.498962429569E+03 0.93144E-04 -0.32084E-05 1536 0.188E-02 93 F= -.50412753E+03 E0= -.50411689E+03 d E =-.270470E-01 trial-energy change: -0.027047 1 .order -0.026924 -0.036204 -0.017643 step: 0.5830(harm= 0.5830) dis= 0.01683 next Energy= -504.135791 (dE=-0.353E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498958199275E+03 0.43234E-02 -0.75603E+00 1792 0.638E+00 0.792E-01 DAV: 2 -0.498973778183E+03 -0.15579E-01 -0.16571E-01 2176 0.911E-01 0.543E-01 DAV: 3 -0.498975869298E+03 -0.20911E-02 -0.97540E-03 2304 0.337E-01 0.436E-01 DAV: 4 -0.498971383039E+03 0.44863E-02 -0.55242E-03 2016 0.189E-01 0.253E-01 DAV: 5 -0.498975664420E+03 -0.42814E-02 -0.24688E-02 2368 0.221E-01 0.533E-01 DAV: 6 -0.498973172182E+03 0.24922E-02 -0.10348E-02 2272 0.126E-01 0.422E-01 DAV: 7 -0.498970980633E+03 0.21915E-02 -0.13905E-03 2112 0.145E-01 0.904E-02 DAV: 8 -0.498970878513E+03 0.10212E-03 -0.60552E-04 1984 0.442E-02 0.535E-02 DAV: 9 -0.498970883855E+03 -0.53422E-05 -0.12368E-04 1536 0.143E-02 94 F= -.50413576E+03 E0= -.50412511E+03 d E =-.352750E-01 curvature: -1.83 expect dE=-0.169E+00 dE for cont linesearch -0.159E-05 trial: gam= 0.74116 g(F)= 0.922E-01 g(S)= 0.000E+00 ort =-0.812E-03 (trialstep = 0.356E+00) search vector abs. value= 0.509E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498985582535E+03 -0.14704E-01 -0.69041E+00 1792 0.615E+00 0.854E-01 DAV: 2 -0.499000127980E+03 -0.14545E-01 -0.14944E-01 2176 0.878E-01 0.477E-01 DAV: 3 -0.499005205956E+03 -0.50780E-02 -0.63098E-02 2240 0.334E-01 0.618E-01 DAV: 4 -0.498997219870E+03 0.79861E-02 -0.15806E-02 2368 0.221E-01 0.166E-01 DAV: 5 -0.498997200745E+03 0.19124E-04 -0.28820E-03 2176 0.995E-02 0.951E-02 DAV: 6 -0.498997549654E+03 -0.34891E-03 -0.59355E-03 1920 0.599E-02 0.207E-01 DAV: 7 -0.498997161156E+03 0.38850E-03 -0.18131E-03 1696 0.419E-02 0.303E-02 DAV: 8 -0.498997168386E+03 -0.72297E-05 -0.16497E-04 1504 0.174E-02 95 F= -.50416112E+03 E0= -.50415061E+03 d E =-.253644E-01 trial-energy change: -0.025364 1 .order -0.025252 -0.032599 -0.017905 step: 0.7892(harm= 0.7892) dis= 0.01841 next Energy= -504.171919 (dE=-0.362E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.498992060185E+03 0.51010E-02 -0.10250E+01 1792 0.749E+00 0.104E+00 DAV: 2 -0.499012730115E+03 -0.20670E-01 -0.22090E-01 2176 0.106E+00 0.545E-01 DAV: 3 -0.499019686300E+03 -0.69562E-02 -0.75625E-02 2208 0.385E-01 0.664E-01 DAV: 4 -0.499009794501E+03 0.98918E-02 -0.88257E-03 2400 0.262E-01 0.294E-01 DAV: 5 -0.499013205539E+03 -0.34110E-02 -0.41363E-02 2208 0.181E-01 0.534E-01 DAV: 6 -0.499009673300E+03 0.35322E-02 -0.41298E-03 2208 0.113E-01 0.223E-01 DAV: 7 -0.499009324219E+03 0.34908E-03 -0.53892E-03 2240 0.766E-02 0.951E-02 DAV: 8 -0.499009263635E+03 0.60585E-04 -0.28011E-04 2112 0.349E-02 96 F= -.50417196E+03 E0= -.50416154E+03 d E =-.362046E-01 curvature: -2.19 expect dE=-0.244E+00 dE for cont linesearch -0.120E-05 trial: gam= 1.22177 g(F)= 0.111E+00 g(S)= 0.000E+00 ort =-0.529E-03 (trialstep = 0.259E+00) search vector abs. value= 0.870E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499021778922E+03 -0.12455E-01 -0.59049E+00 1792 0.575E+00 0.930E-01 DAV: 2 -0.499035071319E+03 -0.13292E-01 -0.13013E-01 2272 0.810E-01 0.536E-01 DAV: 3 -0.499039403858E+03 -0.43325E-02 -0.14663E-02 2464 0.404E-01 0.473E-01 DAV: 4 -0.499035431848E+03 0.39720E-02 -0.23665E-02 2144 0.215E-01 0.588E-01 DAV: 5 -0.499032859909E+03 0.25719E-02 -0.25109E-02 2304 0.114E-01 0.318E-01 DAV: 6 -0.499033821448E+03 -0.96154E-03 -0.39850E-03 2048 0.190E-01 0.413E-01 DAV: 7 -0.499031802682E+03 0.20188E-02 -0.12198E-03 1920 0.150E-01 0.111E-01 DAV: 8 -0.499031582950E+03 0.21973E-03 -0.27463E-04 1952 0.393E-02 0.603E-02 DAV: 9 -0.499031516015E+03 0.66935E-04 -0.23378E-05 1376 0.246E-02 97 F= -.50419308E+03 E0= -.50418262E+03 d E =-.211165E-01 trial-energy change: -0.021117 1 .order -0.021075 -0.028615 -0.013535 step: 0.4914(harm= 0.4914) dis= 0.01350 next Energy= -504.199111 (dE=-0.271E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499030763235E+03 0.81972E-03 -0.47556E+00 1792 0.516E+00 0.829E-01 DAV: 2 -0.499040295265E+03 -0.95320E-02 -0.10379E-01 2304 0.719E-01 0.365E-01 DAV: 3 -0.499043209170E+03 -0.29139E-02 -0.69423E-03 2336 0.279E-01 0.387E-01 DAV: 4 -0.499038934450E+03 0.42747E-02 -0.82909E-03 2144 0.183E-01 0.202E-01 DAV: 5 -0.499040872868E+03 -0.19384E-02 -0.21474E-02 2272 0.124E-01 0.476E-01 DAV: 6 -0.499039701695E+03 0.11712E-02 -0.65031E-03 2240 0.102E-01 0.283E-01 DAV: 7 -0.499038770393E+03 0.93130E-03 -0.73862E-04 2048 0.101E-01 0.795E-02 DAV: 8 -0.499038663209E+03 0.10718E-03 -0.15781E-04 1952 0.311E-02 0.258E-02 DAV: 9 -0.499038658239E+03 0.49707E-05 -0.15541E-05 1504 0.112E-02 98 F= -.50419911E+03 E0= -.50418860E+03 d E =-.271522E-01 curvature: -1.94 expect dE=-0.143E+00 dE for cont linesearch -0.145E-06 trial: gam= 0.65976 g(F)= 0.738E-01 g(S)= 0.000E+00 ort =-0.255E-03 (trialstep = 0.305E+00) search vector abs. value= 0.452E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499050008737E+03 -0.11346E-01 -0.40247E+00 1792 0.469E+00 0.613E-01 DAV: 2 -0.499058021421E+03 -0.80127E-02 -0.86657E-02 2176 0.670E-01 0.362E-01 DAV: 3 -0.499060228477E+03 -0.22071E-02 -0.39765E-03 2144 0.209E-01 0.521E-01 DAV: 4 -0.499057267177E+03 0.29613E-02 -0.23839E-03 2144 0.173E-01 0.206E-01 DAV: 5 -0.499056885658E+03 0.38152E-03 -0.11594E-03 2080 0.880E-02 0.563E-02 DAV: 6 -0.499057201495E+03 -0.31584E-03 -0.33442E-03 2016 0.520E-02 0.201E-01 DAV: 7 -0.499056894067E+03 0.30743E-03 -0.23168E-03 1600 0.321E-02 0.221E-02 DAV: 8 -0.499056895573E+03 -0.15062E-05 -0.37097E-05 1280 0.119E-02 99 F= -.50421644E+03 E0= -.50420600E+03 d E =-.173225E-01 trial-energy change: -0.017322 1 .order -0.017285 -0.022503 -0.012068 step: 0.6588(harm= 0.6588) dis= 0.01406 next Energy= -504.223379 (dE=-0.243E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499055832654E+03 0.10614E-02 -0.53836E+00 1792 0.543E+00 0.703E-01 DAV: 2 -0.499066209990E+03 -0.10377E-01 -0.11612E-01 2176 0.772E-01 0.395E-01 DAV: 3 -0.499067612672E+03 -0.14027E-02 -0.34239E-03 2112 0.197E-01 0.467E-01 DAV: 4 -0.499065947757E+03 0.16649E-02 -0.24012E-03 2208 0.177E-01 0.265E-01 DAV: 5 -0.499065259565E+03 0.68819E-03 -0.21130E-03 2112 0.100E-01 0.136E-01 DAV: 6 -0.499065560743E+03 -0.30118E-03 -0.81917E-03 2080 0.625E-02 0.241E-01 DAV: 7 -0.499065128596E+03 0.43215E-03 -0.24649E-03 1728 0.446E-02 0.313E-02 DAV: 8 -0.499065127339E+03 0.12562E-05 -0.52926E-05 1312 0.183E-02 100 F= -.50422353E+03 E0= -.50421316E+03 d E =-.244191E-01 curvature: -2.02 expect dE=-0.143E+00 dE for cont linesearch -0.902E-06 trial: gam= 0.94494 g(F)= 0.709E-01 g(S)= 0.000E+00 ort = 0.449E-03 (trialstep = 0.358E+00) search vector abs. value= 0.476E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499076677266E+03 -0.11549E-01 -0.62862E+00 1792 0.585E+00 0.717E-01 DAV: 2 -0.499087902810E+03 -0.11226E-01 -0.12756E-01 2176 0.799E-01 0.329E-01 DAV: 3 -0.499088888602E+03 -0.98579E-03 -0.45785E-03 2304 0.210E-01 0.353E-01 DAV: 4 -0.499087279026E+03 0.16096E-02 -0.77075E-03 2048 0.162E-01 0.250E-01 DAV: 5 -0.499089005406E+03 -0.17264E-02 -0.32135E-02 2368 0.131E-01 0.464E-01 DAV: 6 -0.499086738870E+03 0.22665E-02 -0.91693E-03 2336 0.958E-02 0.440E-02 DAV: 7 -0.499086748716E+03 -0.98454E-05 -0.20797E-04 2112 0.339E-02 101 F= -.50424438E+03 E0= -.50423408E+03 d E =-.208472E-01 trial-energy change: -0.020847 1 .order -0.020776 -0.025518 -0.016034 step: 0.9624(harm= 0.9624) dis= 0.02253 next Energy= -504.257862 (dE=-0.343E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499073467994E+03 0.13271E-01 -0.17953E+01 1792 0.989E+00 0.123E+00 DAV: 2 -0.499106332693E+03 -0.32865E-01 -0.36516E-01 2208 0.135E+00 0.608E-01 DAV: 3 -0.499111251602E+03 -0.49189E-02 -0.17619E-02 2336 0.437E-01 0.574E-01 DAV: 4 -0.499104268170E+03 0.69834E-02 -0.27679E-02 2144 0.282E-01 0.524E-01 DAV: 5 -0.499104747143E+03 -0.47897E-03 -0.64779E-02 2368 0.177E-01 0.513E-01 DAV: 6 -0.499105894102E+03 -0.11470E-02 -0.55690E-03 2176 0.170E-01 0.506E-01 DAV: 7 -0.499102627781E+03 0.32663E-02 -0.18577E-03 2176 0.177E-01 0.146E-01 DAV: 8 -0.499102353269E+03 0.27451E-03 -0.85415E-04 2112 0.560E-02 0.715E-02 DAV: 9 -0.499102351250E+03 0.20187E-05 -0.57063E-05 1440 0.172E-02 102 F= -.50425850E+03 E0= -.50424795E+03 d E =-.349686E-01 curvature: -3.21 expect dE=-0.267E+00 dE for cont linesearch -0.132E-04 trial: gam= 1.17806 g(F)= 0.833E-01 g(S)= 0.000E+00 ort = 0.140E-02 (trialstep = 0.305E+00) search vector abs. value= 0.747E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499112180543E+03 -0.98273E-02 -0.60208E+00 1792 0.580E+00 0.862E-01 DAV: 2 -0.499123686181E+03 -0.11506E-01 -0.12568E-01 2208 0.785E-01 0.357E-01 DAV: 3 -0.499125641721E+03 -0.19555E-02 -0.56491E-03 2208 0.230E-01 0.410E-01 DAV: 4 -0.499123587476E+03 0.20542E-02 -0.19373E-02 2176 0.184E-01 0.332E-01 DAV: 5 -0.499124551344E+03 -0.96387E-03 -0.41797E-02 2400 0.126E-01 0.402E-01 DAV: 6 -0.499122630474E+03 0.19209E-02 -0.57234E-03 2240 0.950E-02 0.446E-02 DAV: 7 -0.499122665072E+03 -0.34597E-04 -0.28086E-04 2176 0.355E-02 103 F= -.50427779E+03 E0= -.50426758E+03 d E =-.192914E-01 trial-energy change: -0.019291 1 .order -0.019147 -0.025892 -0.012403 step: 0.5853(harm= 0.5853) dis= 0.01642 next Energy= -504.283352 (dE=-0.248E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499120776763E+03 0.18537E-02 -0.50872E+00 1792 0.533E+00 0.794E-01 DAV: 2 -0.499130639173E+03 -0.98624E-02 -0.10621E-01 2208 0.723E-01 0.345E-01 DAV: 3 -0.499133676428E+03 -0.30373E-02 -0.57819E-03 2272 0.247E-01 0.432E-01 DAV: 4 -0.499130197892E+03 0.34785E-02 -0.17376E-02 2144 0.185E-01 0.292E-01 DAV: 5 -0.499131012489E+03 -0.81460E-03 -0.34136E-02 2336 0.112E-01 0.371E-01 DAV: 6 -0.499129659213E+03 0.13533E-02 -0.43702E-03 2240 0.767E-02 0.801E-02 DAV: 7 -0.499129669052E+03 -0.98391E-05 -0.53815E-04 2112 0.463E-02 104 F= -.50428379E+03 E0= -.50427338E+03 d E =-.252851E-01 curvature: -2.57 expect dE=-0.138E+00 dE for cont linesearch -0.165E-05 trial: gam= 0.65892 g(F)= 0.535E-01 g(S)= 0.000E+00 ort = 0.693E-03 (trialstep = 0.361E+00) search vector abs. value= 0.379E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499138192763E+03 -0.85335E-02 -0.45693E+00 1792 0.497E+00 0.525E-01 DAV: 2 -0.499146702311E+03 -0.85095E-02 -0.90924E-02 2176 0.667E-01 0.299E-01 DAV: 3 -0.499149206527E+03 -0.25042E-02 -0.64800E-03 2208 0.197E-01 0.505E-01 DAV: 4 -0.499145859977E+03 0.33465E-02 -0.24222E-03 2272 0.155E-01 0.155E-01 DAV: 5 -0.499146946948E+03 -0.10870E-02 -0.94494E-03 2144 0.117E-01 0.359E-01 DAV: 6 -0.499145742562E+03 0.12044E-02 -0.68782E-03 1984 0.695E-02 0.383E-02 DAV: 7 -0.499145736132E+03 0.64293E-05 -0.12582E-04 1792 0.260E-02 105 F= -.50429930E+03 E0= -.50428913E+03 d E =-.155167E-01 trial-energy change: -0.015517 1 .order -0.015498 -0.019463 -0.011534 step: 0.8861(harm= 0.8861) dis= 0.01776 next Energy= -504.307674 (dE=-0.239E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499138980081E+03 0.67625E-02 -0.96636E+00 1792 0.723E+00 0.761E-01 DAV: 2 -0.499156374749E+03 -0.17395E-01 -0.19178E-01 2176 0.966E-01 0.387E-01 DAV: 3 -0.499156622395E+03 -0.24765E-03 -0.42359E-03 2112 0.196E-01 0.395E-01 DAV: 4 -0.499156308917E+03 0.31348E-03 -0.37862E-03 2240 0.178E-01 0.326E-01 DAV: 5 -0.499155833199E+03 0.47572E-03 -0.10225E-02 2144 0.145E-01 0.330E-01 DAV: 6 -0.499155010024E+03 0.82317E-03 -0.63600E-03 2272 0.698E-02 0.781E-02 DAV: 7 -0.499154949444E+03 0.60580E-04 -0.25516E-04 2080 0.427E-02 106 F= -.50430766E+03 E0= -.50429764E+03 d E =-.238711E-01 curvature: -3.11 expect dE=-0.280E+00 dE for cont linesearch -0.192E-05 trial: gam= 1.67893 g(F)= 0.901E-01 g(S)= 0.000E+00 ort = 0.484E-03 (trialstep = 0.152E+00) search vector abs. value= 0.116E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499163439612E+03 -0.84296E-02 -0.23172E+00 1792 0.353E+00 0.448E-01 DAV: 2 -0.499167725321E+03 -0.42857E-02 -0.46562E-02 2176 0.473E-01 0.191E-01 DAV: 3 -0.499167686427E+03 0.38894E-04 -0.25847E-03 2272 0.880E-02 0.177E-01 DAV: 4 -0.499168536745E+03 -0.85032E-03 -0.17609E-02 2016 0.829E-02 0.352E-01 DAV: 5 -0.499167538310E+03 0.99843E-03 -0.47664E-03 1760 0.681E-02 0.600E-02 DAV: 6 -0.499167542348E+03 -0.40384E-05 -0.17121E-04 1728 0.343E-02 107 F= -.50431993E+03 E0= -.50430966E+03 d E =-.122747E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.012275 1 .order -0.012338 -0.013838 -0.010839 step: 0.6089(harm= 0.7022) dis= 0.02085 next Energy= -504.339576 (dE=-0.319E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499151742502E+03 0.15796E-01 -0.20814E+01 1792 0.106E+01 0.134E+00 DAV: 2 -0.499190371944E+03 -0.38629E-01 -0.41703E-01 2208 0.142E+00 0.615E-01 DAV: 3 -0.499195330384E+03 -0.49584E-02 -0.12797E-02 2208 0.389E-01 0.579E-01 DAV: 4 -0.499187750527E+03 0.75799E-02 -0.17336E-02 2080 0.293E-01 0.279E-01 DAV: 5 -0.499189881376E+03 -0.21308E-02 -0.20362E-02 2240 0.183E-01 0.494E-01 DAV: 6 -0.499187662048E+03 0.22193E-02 -0.17805E-02 2272 0.104E-01 0.111E-01 DAV: 7 -0.499187660098E+03 0.19498E-05 -0.11634E-03 2176 0.561E-02 0.836E-02 DAV: 8 -0.499187671266E+03 -0.11168E-04 -0.21340E-04 1632 0.432E-02 108 F= -.50433904E+03 E0= -.50432871E+03 d E =-.313864E-01 curvature: -4.35 expect dE=-0.151E+00 dE for cont linesearch -0.579E-03 ZBRENT: extrapolating opt : 0.7054 next Energy= -504.339644 (dE=-0.320E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499186844689E+03 0.81541E-03 -0.93054E-01 1792 0.224E+00 0.289E-01 DAV: 2 -0.499188695826E+03 -0.18511E-02 -0.18691E-02 2112 0.303E-01 0.153E-01 DAV: 3 -0.499189895865E+03 -0.12000E-02 -0.13262E-03 2144 0.114E-01 0.327E-01 DAV: 4 -0.499188477591E+03 0.14183E-02 -0.68559E-04 1696 0.906E-02 0.644E-02 DAV: 5 -0.499188493557E+03 -0.15966E-04 -0.33208E-04 1760 0.404E-02 109 F= -.50433964E+03 E0= -.50432967E+03 d E =-.319869E-01 curvature: -4.50 expect dE=-0.201E+00 dE for cont linesearch -0.210E-05 trial: gam= 0.48358 g(F)= 0.446E-01 g(S)= 0.000E+00 ort =-0.736E-03 (trialstep = 0.263E+00) search vector abs. value= 0.315E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499194032390E+03 -0.55548E-02 -0.21353E+00 1792 0.344E+00 0.494E-01 DAV: 2 -0.499199785883E+03 -0.57535E-02 -0.55713E-02 2208 0.494E-01 0.519E-01 DAV: 3 -0.499202027325E+03 -0.22414E-02 -0.89442E-02 2304 0.222E-01 0.509E-01 DAV: 4 -0.499198694687E+03 0.33326E-02 -0.83873E-03 2400 0.125E-01 0.318E-01 DAV: 5 -0.499197809163E+03 0.88552E-03 -0.16671E-03 2048 0.982E-02 0.226E-01 DAV: 6 -0.499198258185E+03 -0.44902E-03 -0.18134E-02 2144 0.933E-02 0.308E-01 DAV: 7 -0.499197556685E+03 0.70150E-03 -0.99095E-03 1952 0.715E-02 0.101E-01 DAV: 8 -0.499197477538E+03 0.79148E-04 -0.20658E-04 1632 0.207E-02 110 F= -.50434839E+03 E0= -.50433843E+03 d E =-.874520E-02 trial-energy change: -0.008745 1 .order -0.008596 -0.011623 -0.005570 step: 0.5048(harm= 0.5048) dis= 0.00855 next Energy= -504.350804 (dE=-0.112E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499197329185E+03 0.22750E-03 -0.18072E+00 1792 0.317E+00 0.446E-01 DAV: 2 -0.499201096859E+03 -0.37677E-02 -0.37462E-02 2176 0.444E-01 0.270E-01 DAV: 3 -0.499203949327E+03 -0.28525E-02 -0.34858E-03 2208 0.192E-01 0.511E-01 DAV: 4 -0.499200282170E+03 0.36672E-02 -0.14927E-03 2208 0.150E-01 0.106E-01 DAV: 5 -0.499200678481E+03 -0.39631E-03 -0.42362E-03 2208 0.786E-02 0.225E-01 DAV: 6 -0.499200252201E+03 0.42628E-03 -0.36382E-03 1856 0.438E-02 0.387E-02 DAV: 7 -0.499200238807E+03 0.13394E-04 -0.82321E-05 1536 0.181E-02 111 F= -.50435094E+03 E0= -.50434089E+03 d E =-.112979E-01 curvature: -1.80 expect dE=-0.714E-01 dE for cont linesearch -0.656E-06 trial: gam= 0.90577 g(F)= 0.397E-01 g(S)= 0.000E+00 ort =-0.339E-03 (trialstep = 0.311E+00) search vector abs. value= 0.297E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499205482711E+03 -0.52305E-02 -0.27677E+00 1792 0.387E+00 0.523E-01 DAV: 2 -0.499210419372E+03 -0.49367E-02 -0.55533E-02 2176 0.525E-01 0.236E-01 DAV: 3 -0.499210293051E+03 0.12632E-03 -0.10901E-03 2144 0.101E-01 0.170E-01 DAV: 4 -0.499211154653E+03 -0.86160E-03 -0.12097E-03 2176 0.115E-01 0.267E-01 DAV: 5 -0.499210125225E+03 0.10294E-02 -0.20654E-03 1856 0.863E-02 0.115E-01 DAV: 6 -0.499210061873E+03 0.63353E-04 -0.19019E-03 1728 0.354E-02 0.595E-02 DAV: 7 -0.499210039038E+03 0.22835E-04 -0.17115E-04 1504 0.226E-02 112 F= -.50436096E+03 E0= -.50435095E+03 d E =-.100174E-01 trial-energy change: -0.010017 1 .order -0.009992 -0.012273 -0.007710 step: 0.8373(harm= 0.8373) dis= 0.01385 next Energy= -504.367450 (dE=-0.165E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499203124995E+03 0.69369E-02 -0.78984E+00 1792 0.653E+00 0.884E-01 DAV: 2 -0.499217164674E+03 -0.14040E-01 -0.15802E-01 2176 0.886E-01 0.399E-01 DAV: 3 -0.499216535774E+03 0.62890E-03 -0.31240E-03 2176 0.165E-01 0.254E-01 DAV: 4 -0.499219400534E+03 -0.28648E-02 -0.46289E-03 2144 0.196E-01 0.424E-01 DAV: 5 -0.499217376158E+03 0.20244E-02 -0.18408E-02 2208 0.144E-01 0.399E-01 DAV: 6 -0.499216130265E+03 0.12459E-02 -0.52063E-03 2208 0.680E-02 0.828E-02 DAV: 7 -0.499216081645E+03 0.48620E-04 -0.20751E-04 2144 0.479E-02 113 F= -.50436743E+03 E0= -.50435756E+03 d E =-.164891E-01 curvature: -3.16 expect dE=-0.226E+00 dE for cont linesearch -0.512E-06 trial: gam= 1.77795 g(F)= 0.714E-01 g(S)= 0.000E+00 ort =-0.220E-03 (trialstep = 0.123E+00) search vector abs. value= 0.101E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499221166142E+03 -0.50359E-02 -0.13858E+00 1792 0.273E+00 0.330E-01 DAV: 2 -0.499224748645E+03 -0.35825E-02 -0.28433E-02 2240 0.384E-01 0.305E-01 DAV: 3 -0.499224844220E+03 -0.95575E-04 -0.25990E-03 2144 0.162E-01 0.330E-01 DAV: 4 -0.499223483133E+03 0.13611E-02 -0.79281E-04 1920 0.103E-01 0.951E-02 DAV: 5 -0.499223632345E+03 -0.14921E-03 -0.23715E-03 2016 0.624E-02 0.152E-01 DAV: 6 -0.499223473758E+03 0.15859E-03 -0.25778E-03 1632 0.348E-02 0.575E-02 DAV: 7 -0.499223439371E+03 0.34387E-04 -0.13901E-04 1536 0.181E-02 114 F= -.50437517E+03 E0= -.50436511E+03 d E =-.773924E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.007739 1 .order -0.007785 -0.008706 -0.006863 step: 0.4901(harm= 0.5790) dis= 0.01649 next Energy= -504.388001 (dE=-0.206E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499215151420E+03 0.83223E-02 -0.12462E+01 1792 0.817E+00 0.978E-01 DAV: 2 -0.499243347792E+03 -0.28196E-01 -0.25076E-01 2208 0.114E+00 0.661E-01 DAV: 3 -0.499241408337E+03 0.19395E-02 -0.31677E-02 2144 0.421E-01 0.684E-01 DAV: 4 -0.499236778101E+03 0.46302E-02 -0.50773E-03 2272 0.283E-01 0.347E-01 DAV: 5 -0.499235658560E+03 0.11195E-02 -0.34107E-03 2048 0.200E-01 0.223E-01 DAV: 6 -0.499235449131E+03 0.20943E-03 -0.49295E-03 2144 0.952E-02 0.224E-01 DAV: 7 -0.499235089133E+03 0.36000E-03 -0.42748E-03 1760 0.453E-02 0.657E-02 DAV: 8 -0.499235047621E+03 0.41512E-04 -0.20721E-04 1504 0.241E-02 115 F= -.50438804E+03 E0= -.50437809E+03 d E =-.206096E-01 curvature: -3.96 expect dE=-0.128E+00 dE for cont linesearch -0.687E-03 ZBRENT: extrapolating opt : 0.6039 next Energy= -504.388795 (dE=-0.214E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499233455638E+03 0.16335E-02 -0.11950E+00 1792 0.253E+00 0.301E-01 DAV: 2 -0.499236039511E+03 -0.25839E-02 -0.23981E-02 2240 0.347E-01 0.225E-01 DAV: 3 -0.499237090130E+03 -0.10506E-02 -0.16002E-03 2144 0.142E-01 0.351E-01 DAV: 4 -0.499235434549E+03 0.16556E-02 -0.60777E-04 1760 0.101E-01 0.775E-02 DAV: 5 -0.499235433591E+03 0.95763E-06 -0.40839E-04 2048 0.521E-02 116 F= -.50438885E+03 E0= -.50437900E+03 d E =-.214205E-01 curvature: -4.34 expect dE=-0.188E+00 dE for cont linesearch -0.986E-05 trial: gam= 0.56199 g(F)= 0.433E-01 g(S)= 0.000E+00 ort =-0.152E-02 (trialstep = 0.219E+00) search vector abs. value= 0.361E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499239267075E+03 -0.38325E-02 -0.15729E+00 1792 0.290E+00 0.363E-01 DAV: 2 -0.499243020483E+03 -0.37534E-02 -0.36070E-02 2144 0.415E-01 0.331E-01 DAV: 3 -0.499244175816E+03 -0.11553E-02 -0.17818E-02 2208 0.164E-01 0.476E-01 DAV: 4 -0.499242734986E+03 0.14408E-02 -0.27526E-02 2176 0.117E-01 0.327E-01 DAV: 5 -0.499242141599E+03 0.59339E-03 -0.87334E-03 1888 0.824E-02 0.158E-01 DAV: 6 -0.499241946642E+03 0.19496E-03 -0.30736E-04 2016 0.482E-02 0.594E-02 DAV: 7 -0.499241928281E+03 0.18361E-04 -0.28207E-04 1632 0.222E-02 117 F= -.50439644E+03 E0= -.50438657E+03 d E =-.758314E-02 trial-energy change: -0.007583 1 .order -0.007417 -0.009290 -0.005544 step: 0.5426(harm= 0.5426) dis= 0.01186 next Energy= -504.400371 (dE=-0.115E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499238439430E+03 0.35072E-02 -0.34364E+00 1792 0.429E+00 0.531E-01 DAV: 2 -0.499245969285E+03 -0.75299E-02 -0.70588E-02 2144 0.605E-01 0.432E-01 DAV: 3 -0.499248216164E+03 -0.22469E-02 -0.51481E-03 2144 0.236E-01 0.463E-01 DAV: 4 -0.499244396076E+03 0.38201E-02 -0.79968E-03 2240 0.169E-01 0.217E-01 DAV: 5 -0.499246093980E+03 -0.16979E-02 -0.29699E-02 2368 0.121E-01 0.417E-01 DAV: 6 -0.499244579352E+03 0.15146E-02 -0.42090E-03 2240 0.846E-02 0.175E-01 DAV: 7 -0.499244267776E+03 0.31158E-03 -0.93870E-04 1696 0.667E-02 0.676E-02 DAV: 8 -0.499244212384E+03 0.55392E-04 -0.10390E-04 1536 0.271E-02 118 F= -.50440037E+03 E0= -.50439044E+03 d E =-.115206E-01 curvature: -2.31 expect dE=-0.904E-01 dE for cont linesearch -0.163E-04 trial: gam= 0.93234 g(F)= 0.392E-01 g(S)= 0.000E+00 ort =-0.160E-02 (trialstep = 0.284E+00) search vector abs. value= 0.350E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499247171912E+03 -0.29041E-02 -0.26187E+00 1792 0.374E+00 0.375E-01 DAV: 2 -0.499251825489E+03 -0.46536E-02 -0.51047E-02 2176 0.499E-01 0.237E-01 DAV: 3 -0.499252061150E+03 -0.23566E-03 -0.54238E-03 2240 0.922E-02 0.285E-01 DAV: 4 -0.499252022562E+03 0.38588E-04 -0.17486E-02 1696 0.814E-02 0.260E-01 DAV: 5 -0.499251976961E+03 0.45601E-04 -0.50299E-03 2080 0.865E-02 0.189E-01 DAV: 6 -0.499251541075E+03 0.43589E-03 -0.79741E-04 1664 0.582E-02 0.544E-02 DAV: 7 -0.499251524923E+03 0.16151E-04 -0.22584E-04 1536 0.250E-02 119 F= -.50440952E+03 E0= -.50439972E+03 d E =-.915020E-02 trial-energy change: -0.009150 1 .order -0.009079 -0.010698 -0.007461 step: 0.9372(harm= 0.9372) dis= 0.02070 next Energy= -504.418051 (dE=-0.177E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499232584594E+03 0.18956E-01 -0.13892E+01 1792 0.862E+00 0.860E-01 DAV: 2 -0.499257523188E+03 -0.24939E-01 -0.27244E-01 2176 0.116E+00 0.542E-01 DAV: 3 -0.499258604770E+03 -0.10816E-02 -0.47807E-03 2144 0.234E-01 0.567E-01 DAV: 4 -0.499257287124E+03 0.13176E-02 -0.28620E-03 2240 0.201E-01 0.422E-01 DAV: 5 -0.499255682562E+03 0.16046E-02 -0.31832E-03 1984 0.174E-01 0.740E-02 DAV: 6 -0.499255747646E+03 -0.65084E-04 -0.85596E-04 2176 0.697E-02 120 F= -.50441810E+03 E0= -.50440844E+03 d E =-.177290E-01 curvature: -4.35 expect dE=-0.236E+00 dE for cont linesearch -0.767E-05 trial: gam= 1.27279 g(F)= 0.543E-01 g(S)= 0.000E+00 ort =-0.786E-03 (trialstep = 0.234E+00) search vector abs. value= 0.619E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499258929670E+03 -0.32471E-02 -0.31590E+00 1792 0.411E+00 0.554E-01 DAV: 2 -0.499272695263E+03 -0.13766E-01 -0.81642E-02 2080 0.642E-01 0.782E-01 DAV: 3 -0.499266872443E+03 0.58228E-02 -0.94801E-02 1984 0.288E-01 0.527E-01 DAV: 4 -0.499266101745E+03 0.77070E-03 -0.49330E-02 2528 0.175E-01 0.413E-01 DAV: 5 -0.499263843021E+03 0.22587E-02 -0.40345E-03 2048 0.137E-01 0.141E-01 DAV: 6 -0.499263863282E+03 -0.20260E-04 -0.12481E-03 1984 0.759E-02 0.100E-01 DAV: 7 -0.499263744534E+03 0.11875E-03 -0.66406E-04 1408 0.344E-02 0.218E-02 DAV: 8 -0.499263748039E+03 -0.35054E-05 -0.96942E-05 1536 0.149E-02 121 F= -.50442824E+03 E0= -.50441860E+03 d E =-.101400E-01 trial-energy change: -0.010140 1 .order -0.010090 -0.012486 -0.007695 step: 0.6101(harm= 0.6101) dis= 0.01763 next Energy= -504.434371 (dE=-0.163E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499254149339E+03 0.95952E-02 -0.81295E+00 1792 0.659E+00 0.867E-01 DAV: 2 -0.499280280952E+03 -0.26132E-01 -0.17351E-01 2240 0.989E-01 0.792E-01 DAV: 3 -0.499268020813E+03 0.12260E-01 -0.28427E-02 1984 0.405E-01 0.427E-01 DAV: 4 -0.499268327604E+03 -0.30679E-03 -0.28791E-03 1984 0.202E-01 0.373E-01 DAV: 5 -0.499268601597E+03 -0.27399E-03 -0.38259E-03 2240 0.220E-01 0.377E-01 DAV: 6 -0.499266552473E+03 0.20491E-02 -0.36706E-03 1984 0.113E-01 0.132E-01 DAV: 7 -0.499266445674E+03 0.10680E-03 -0.26956E-03 2016 0.472E-02 0.702E-02 DAV: 8 -0.499266420505E+03 0.25169E-04 -0.45667E-04 1504 0.274E-02 122 F= -.50443440E+03 E0= -.50442526E+03 d E =-.162941E-01 curvature: -3.54 expect dE=-0.153E+00 dE for cont linesearch -0.243E-05 trial: gam= 0.78755 g(F)= 0.432E-01 g(S)= 0.000E+00 ort =-0.651E-03 (trialstep = 0.309E+00) search vector abs. value= 0.426E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499267536799E+03 -0.10911E-02 -0.35319E+00 1792 0.432E+00 0.587E-01 DAV: 2 -0.499273948070E+03 -0.64113E-02 -0.72034E-02 2176 0.595E-01 0.310E-01 DAV: 3 -0.499273765864E+03 0.18221E-03 -0.22048E-03 2176 0.116E-01 0.199E-01 DAV: 4 -0.499276435359E+03 -0.26695E-02 -0.10439E-02 2176 0.150E-01 0.526E-01 DAV: 5 -0.499274001971E+03 0.24334E-02 -0.22339E-02 2112 0.120E-01 0.242E-01 DAV: 6 -0.499273514544E+03 0.48743E-03 -0.22116E-03 2048 0.532E-02 0.461E-02 DAV: 7 -0.499273514806E+03 -0.26216E-06 -0.10194E-04 1568 0.267E-02 123 F= -.50444392E+03 E0= -.50443460E+03 d E =-.952099E-02 trial-energy change: -0.009521 1 .order -0.009376 -0.013213 -0.005540 step: 0.5327(harm= 0.5327) dis= 0.01224 next Energy= -504.445772 (dE=-0.114E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499270673434E+03 0.28411E-02 -0.18400E+00 1792 0.312E+00 0.422E-01 DAV: 2 -0.499274100871E+03 -0.34274E-02 -0.37869E-02 2176 0.431E-01 0.236E-01 DAV: 3 -0.499274925822E+03 -0.82495E-03 -0.17840E-03 2048 0.119E-01 0.294E-01 DAV: 4 -0.499274213291E+03 0.71253E-03 -0.14629E-03 1888 0.116E-01 0.196E-01 DAV: 5 -0.499273820547E+03 0.39274E-03 -0.38317E-04 1792 0.654E-02 0.380E-02 DAV: 6 -0.499273903966E+03 -0.83419E-04 -0.12527E-03 1664 0.326E-02 0.976E-02 DAV: 7 -0.499273820653E+03 0.83313E-04 -0.71970E-04 1504 0.208E-02 124 F= -.50444598E+03 E0= -.50443667E+03 d E =-.115802E-01 curvature: -2.66 expect dE=-0.914E-01 dE for cont linesearch -0.422E-08 trial: gam= 0.76693 g(F)= 0.344E-01 g(S)= 0.000E+00 ort =-0.260E-04 (trialstep = 0.354E+00) search vector abs. value= 0.285E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499274601307E+03 -0.69734E-03 -0.33652E+00 1792 0.424E+00 0.631E-01 DAV: 2 -0.499282524342E+03 -0.79230E-02 -0.70960E-02 2080 0.607E-01 0.426E-01 DAV: 3 -0.499287635254E+03 -0.51109E-02 -0.72653E-03 2112 0.304E-01 0.637E-01 DAV: 4 -0.499280145340E+03 0.74899E-02 -0.26053E-03 2144 0.196E-01 0.121E-01 DAV: 5 -0.499280445403E+03 -0.30006E-03 -0.33294E-03 2304 0.899E-02 0.174E-01 DAV: 6 -0.499280232423E+03 0.21298E-03 -0.40357E-03 1952 0.468E-02 0.735E-02 DAV: 7 -0.499280192913E+03 0.39510E-04 -0.32399E-04 1664 0.254E-02 125 F= -.50445499E+03 E0= -.50444587E+03 d E =-.901048E-02 trial-energy change: -0.009010 1 .order -0.008982 -0.012168 -0.005795 step: 0.6758(harm= 0.6758) dis= 0.01222 next Energy= -504.457592 (dE=-0.116E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499275767279E+03 0.44651E-02 -0.27822E+00 1792 0.386E+00 0.573E-01 DAV: 2 -0.499282224713E+03 -0.64574E-02 -0.58659E-02 2208 0.551E-01 0.382E-01 DAV: 3 -0.499286829275E+03 -0.46046E-02 -0.57401E-03 2176 0.276E-01 0.599E-01 DAV: 4 -0.499280351559E+03 0.64777E-02 -0.22269E-03 2176 0.180E-01 0.111E-01 DAV: 5 -0.499280516819E+03 -0.16526E-03 -0.21303E-03 2304 0.807E-02 0.126E-01 DAV: 6 -0.499280440879E+03 0.75941E-04 -0.29761E-03 1824 0.402E-02 0.798E-02 DAV: 7 -0.499280389167E+03 0.51711E-04 -0.38409E-04 1568 0.248E-02 126 F= -.50445758E+03 E0= -.50444854E+03 d E =-.116079E-01 curvature: -2.80 expect dE=-0.984E-01 dE for cont linesearch -0.391E-06 trial: gam= 1.02197 g(F)= 0.351E-01 g(S)= 0.000E+00 ort =-0.199E-03 (trialstep = 0.359E+00) search vector abs. value= 0.332E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499279087016E+03 0.13539E-02 -0.40202E+00 1792 0.464E+00 0.539E-01 DAV: 2 -0.499286926810E+03 -0.78398E-02 -0.79899E-02 2176 0.635E-01 0.375E-01 DAV: 3 -0.499290695819E+03 -0.37690E-02 -0.47064E-03 2176 0.253E-01 0.569E-01 DAV: 4 -0.499285433856E+03 0.52620E-02 -0.20567E-03 2176 0.166E-01 0.137E-01 DAV: 5 -0.499285505743E+03 -0.71887E-04 -0.16596E-03 2272 0.887E-02 0.784E-02 DAV: 6 -0.499285560967E+03 -0.55224E-04 -0.24471E-03 1920 0.432E-02 0.104E-01 DAV: 7 -0.499285461594E+03 0.99373E-04 -0.72085E-04 1600 0.249E-02 127 F= -.50446631E+03 E0= -.50445734E+03 d E =-.872241E-02 trial-energy change: -0.008722 1 .order -0.008684 -0.012521 -0.004847 step: 0.5853(harm= 0.5853) dis= 0.01099 next Energy= -504.467798 (dE=-0.102E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499282185127E+03 0.33758E-02 -0.16054E+00 1792 0.293E+00 0.343E-01 DAV: 2 -0.499285340624E+03 -0.31555E-02 -0.32142E-02 2144 0.403E-01 0.237E-01 DAV: 3 -0.499287070890E+03 -0.17303E-02 -0.18808E-03 2112 0.161E-01 0.398E-01 DAV: 4 -0.499284758956E+03 0.23119E-02 -0.85870E-04 1984 0.108E-01 0.869E-02 DAV: 5 -0.499284782994E+03 -0.24038E-04 -0.61229E-04 1984 0.561E-02 128 F= -.50446793E+03 E0= -.50445907E+03 d E =-.103462E-01 curvature: -2.79 expect dE=-0.712E-01 dE for cont linesearch -0.119E-04 trial: gam= 0.70174 g(F)= 0.256E-01 g(S)= 0.000E+00 ort =-0.119E-02 (trialstep = 0.404E+00) search vector abs. value= 0.188E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499284548910E+03 0.21005E-03 -0.27781E+00 1792 0.388E+00 0.478E-01 DAV: 2 -0.499293285910E+03 -0.87370E-02 -0.64546E-02 2144 0.564E-01 0.607E-01 DAV: 3 -0.499291479202E+03 0.18067E-02 -0.44168E-02 2112 0.248E-01 0.378E-01 DAV: 4 -0.499289112405E+03 0.23668E-02 -0.21458E-03 2048 0.114E-01 0.154E-01 DAV: 5 -0.499290082826E+03 -0.97042E-03 -0.14956E-02 2272 0.113E-01 0.282E-01 DAV: 6 -0.499289112509E+03 0.97032E-03 -0.14895E-03 2208 0.598E-02 0.127E-01 DAV: 7 -0.499288981417E+03 0.13109E-03 -0.21203E-03 1824 0.363E-02 0.391E-02 DAV: 8 -0.499288985660E+03 -0.42432E-05 -0.48824E-04 1632 0.220E-02 129 F= -.50447519E+03 E0= -.50446666E+03 d E =-.726258E-02 trial-energy change: -0.007263 1 .order -0.007066 -0.009990 -0.004143 step: 0.6904(harm= 0.6904) dis= 0.00978 next Energy= -504.476464 (dE=-0.853E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499285896626E+03 0.30848E-02 -0.13921E+00 1792 0.275E+00 0.333E-01 DAV: 2 -0.499289898851E+03 -0.40022E-02 -0.29156E-02 2144 0.394E-01 0.366E-01 DAV: 3 -0.499289616038E+03 0.28281E-03 -0.24882E-03 2176 0.176E-01 0.319E-01 DAV: 4 -0.499288107372E+03 0.15087E-02 -0.57978E-04 1920 0.914E-02 0.736E-02 DAV: 5 -0.499288164423E+03 -0.57051E-04 -0.99533E-04 1984 0.560E-02 130 F= -.50447654E+03 E0= -.50446806E+03 d E =-.860502E-02 curvature: -2.62 expect dE=-0.779E-01 dE for cont linesearch -0.710E-04 trial: gam= 1.23614 g(F)= 0.298E-01 g(S)= 0.000E+00 ort =-0.225E-02 (trialstep = 0.278E+00) search vector abs. value= 0.311E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499288361622E+03 -0.25425E-03 -0.22217E+00 1792 0.343E+00 0.395E-01 DAV: 2 -0.499292579582E+03 -0.42180E-02 -0.44780E-02 2144 0.465E-01 0.273E-01 DAV: 3 -0.499294538663E+03 -0.19591E-02 -0.20498E-02 2208 0.180E-01 0.375E-01 DAV: 4 -0.499292150983E+03 0.23877E-02 -0.14704E-03 2176 0.121E-01 0.187E-01 DAV: 5 -0.499292197489E+03 -0.46506E-04 -0.96213E-03 1952 0.760E-02 0.167E-01 DAV: 6 -0.499291980465E+03 0.21702E-03 -0.49644E-04 2048 0.511E-02 0.904E-02 DAV: 7 -0.499291927874E+03 0.52591E-04 -0.17011E-03 1600 0.351E-02 0.463E-02 DAV: 8 -0.499291905693E+03 0.22181E-04 -0.16137E-04 1376 0.163E-02 131 F= -.50448308E+03 E0= -.50447459E+03 d E =-.654918E-02 trial-energy change: -0.006549 1 .order -0.006377 -0.007509 -0.005244 step: 0.9231(harm= 0.9231) dis= 0.01775 next Energy= -504.488983 (dE=-0.124E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499271809532E+03 0.20118E-01 -0.11888E+01 1792 0.794E+00 0.900E-01 DAV: 2 -0.499293770414E+03 -0.21961E-01 -0.23191E-01 2144 0.107E+00 0.557E-01 DAV: 3 -0.499301228289E+03 -0.74579E-02 -0.22070E-02 2304 0.390E-01 0.683E-01 DAV: 4 -0.499291160627E+03 0.10068E-01 -0.54253E-03 2304 0.260E-01 0.304E-01 DAV: 5 -0.499293136201E+03 -0.19756E-02 -0.53565E-02 2368 0.180E-01 0.431E-01 DAV: 6 -0.499290750005E+03 0.23862E-02 -0.39513E-03 2240 0.116E-01 0.135E-01 DAV: 7 -0.499290641078E+03 0.10893E-03 -0.24476E-03 2176 0.644E-02 0.836E-02 DAV: 8 -0.499290620629E+03 0.20449E-04 -0.17800E-04 1760 0.388E-02 132 F= -.50448827E+03 E0= -.50448036E+03 d E =-.117370E-01 curvature: -5.32 expect dE=-0.185E+00 dE for cont linesearch -0.213E-03 trial: gam= 1.12260 g(F)= 0.347E-01 g(S)= 0.000E+00 ort =-0.353E-02 (trialstep = 0.303E+00) search vector abs. value= 0.418E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499288326029E+03 0.23150E-02 -0.33304E+00 1792 0.417E+00 0.433E-01 DAV: 2 -0.499295213675E+03 -0.68876E-02 -0.64952E-02 2176 0.566E-01 0.390E-01 DAV: 3 -0.499296376478E+03 -0.11628E-02 -0.59406E-03 2144 0.207E-01 0.415E-01 DAV: 4 -0.499293665427E+03 0.27111E-02 -0.13069E-03 2240 0.132E-01 0.142E-01 DAV: 5 -0.499294886681E+03 -0.12213E-02 -0.14831E-02 2240 0.111E-01 0.318E-01 DAV: 6 -0.499293620740E+03 0.12659E-02 -0.36906E-03 1952 0.727E-02 0.461E-02 DAV: 7 -0.499293622033E+03 -0.12930E-05 -0.34196E-04 1792 0.275E-02 133 F= -.50449485E+03 E0= -.50448645E+03 d E =-.657282E-02 trial-energy change: -0.006573 1 .order -0.006541 -0.009297 -0.003784 step: 0.5102(harm= 0.5102) dis= 0.01297 next Energy= -504.496112 (dE=-0.784E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499290101249E+03 0.35195E-02 -0.15693E+00 1792 0.286E+00 0.303E-01 DAV: 2 -0.499294220089E+03 -0.41188E-02 -0.31029E-02 2144 0.402E-01 0.370E-01 DAV: 3 -0.499293496285E+03 0.72380E-03 -0.20523E-03 2144 0.154E-01 0.262E-01 DAV: 4 -0.499292568184E+03 0.92810E-03 -0.49588E-04 1888 0.815E-02 0.836E-02 DAV: 5 -0.499292604688E+03 -0.36504E-04 -0.76002E-04 1984 0.546E-02 134 F= -.50449628E+03 E0= -.50448809E+03 d E =-.800507E-02 curvature: -3.47 expect dE=-0.598E-01 dE for cont linesearch -0.877E-05 trial: gam= 0.33904 g(F)= 0.172E-01 g(S)= 0.000E+00 ort =-0.103E-02 (trialstep = 0.344E+00) search vector abs. value= 0.646E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499294472233E+03 -0.19040E-02 -0.67712E-01 1792 0.187E+00 0.350E-01 DAV: 2 -0.499296049097E+03 -0.15769E-02 -0.18746E-02 2176 0.276E-01 0.217E-01 DAV: 3 -0.499297937842E+03 -0.18887E-02 -0.33785E-02 2336 0.136E-01 0.452E-01 DAV: 4 -0.499296004424E+03 0.19334E-02 -0.64288E-03 1888 0.108E-01 0.179E-01 DAV: 5 -0.499295596585E+03 0.40784E-03 -0.77564E-04 1728 0.585E-02 0.711E-02 DAV: 6 -0.499295567303E+03 0.29282E-04 -0.43927E-04 1536 0.309E-02 135 F= -.50450062E+03 E0= -.50449234E+03 d E =-.434675E-02 trial-energy change: -0.004347 1 .order -0.004307 -0.005806 -0.002808 step: 0.6663(harm= 0.6663) dis= 0.00755 next Energy= -504.501899 (dE=-0.562E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499294506173E+03 0.10904E-02 -0.59110E-01 1792 0.175E+00 0.324E-01 DAV: 2 -0.499295634278E+03 -0.11281E-02 -0.12526E-02 2176 0.248E-01 0.140E-01 DAV: 3 -0.499296601287E+03 -0.96701E-03 -0.77838E-04 2176 0.965E-02 0.290E-01 DAV: 4 -0.499295496621E+03 0.11047E-02 -0.55173E-04 1728 0.845E-02 0.695E-02 DAV: 5 -0.499295468547E+03 0.28075E-04 -0.24482E-04 1632 0.363E-02 136 F= -.50450182E+03 E0= -.50449359E+03 d E =-.554658E-02 curvature: -1.28 expect dE=-0.322E-01 dE for cont linesearch -0.566E-05 trial: gam= 1.54408 g(F)= 0.252E-01 g(S)= 0.000E+00 ort =-0.536E-03 (trialstep = 0.149E+00) search vector abs. value= 0.178E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499297384548E+03 -0.18879E-02 -0.32238E-01 1792 0.127E+00 0.196E-01 DAV: 2 -0.499298232129E+03 -0.84758E-03 -0.92213E-03 2208 0.184E-01 0.195E-01 DAV: 3 -0.499298486203E+03 -0.25407E-03 -0.15366E-02 1824 0.906E-02 0.210E-01 DAV: 4 -0.499297866550E+03 0.61965E-03 -0.14909E-03 1568 0.514E-02 0.538E-02 DAV: 5 -0.499297982949E+03 -0.11640E-03 -0.12311E-03 1600 0.387E-02 0.977E-02 DAV: 6 -0.499297882142E+03 0.10081E-03 -0.17589E-04 1504 0.302E-02 0.459E-02 DAV: 7 -0.499297862339E+03 0.19803E-04 -0.22147E-04 1440 0.155E-02 137 F= -.50450511E+03 E0= -.50449698E+03 d E =-.328924E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.003289 1 .order -0.003292 -0.003625 -0.002959 step: 0.5945(harm= 0.8089) dis= 0.01131 next Energy= -504.511688 (dE=-0.986E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499296624796E+03 0.12573E-02 -0.28989E+00 1792 0.381E+00 0.568E-01 DAV: 2 -0.499301853237E+03 -0.52284E-02 -0.52999E-02 2176 0.507E-01 0.300E-01 DAV: 3 -0.499305649375E+03 -0.37961E-02 -0.41587E-03 2112 0.223E-01 0.507E-01 DAV: 4 -0.499300938808E+03 0.47106E-02 -0.19960E-03 2240 0.159E-01 0.136E-01 DAV: 5 -0.499301889504E+03 -0.95070E-03 -0.84808E-03 2400 0.103E-01 0.303E-01 DAV: 6 -0.499300939091E+03 0.95041E-03 -0.49182E-03 2080 0.668E-02 0.598E-02 DAV: 7 -0.499300920233E+03 0.18858E-04 -0.14347E-04 1920 0.296E-02 138 F= -.50451087E+03 E0= -.50450295E+03 d E =-.905035E-02 curvature: -2.64 expect dE=-0.501E-01 dE for cont linesearch -0.524E-03 ZBRENT: extrapolating opt : 0.7844 next Energy= -504.511439 (dE=-0.961E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499299531825E+03 0.14073E-02 -0.52636E-01 1792 0.162E+00 0.241E-01 DAV: 2 -0.499300479032E+03 -0.94721E-03 -0.97093E-03 2208 0.217E-01 0.124E-01 DAV: 3 -0.499301208403E+03 -0.72937E-03 -0.58460E-04 1888 0.914E-02 0.244E-01 DAV: 4 -0.499300325819E+03 0.88258E-03 -0.33665E-04 1600 0.685E-02 0.552E-02 DAV: 5 -0.499300329676E+03 -0.38579E-05 -0.20773E-04 1600 0.333E-02 139 F= -.50451144E+03 E0= -.50450341E+03 d E =-.961831E-02 curvature: -2.84 expect dE=-0.808E-01 dE for cont linesearch -0.247E-08 trial: gam= 1.00969 g(F)= 0.285E-01 g(S)= 0.000E+00 ort = 0.124E-04 (trialstep = 0.234E+00) search vector abs. value= 0.210E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499302552623E+03 -0.22268E-02 -0.94374E-01 1792 0.225E+00 0.394E-01 DAV: 2 -0.499304629926E+03 -0.20773E-02 -0.23565E-02 2208 0.321E-01 0.236E-01 DAV: 3 -0.499306552932E+03 -0.19230E-02 -0.40718E-02 2368 0.151E-01 0.362E-01 DAV: 4 -0.499304513248E+03 0.20397E-02 -0.57324E-03 2272 0.983E-02 0.166E-01 DAV: 5 -0.499304186778E+03 0.32647E-03 -0.32448E-04 1760 0.599E-02 0.834E-02 DAV: 6 -0.499304182902E+03 0.38760E-05 -0.81088E-04 1600 0.350E-02 140 F= -.50451646E+03 E0= -.50450811E+03 d E =-.501930E-02 trial-energy change: -0.005019 1 .order -0.004960 -0.006657 -0.003263 step: 0.4584(harm= 0.4584) dis= 0.00869 next Energy= -504.517970 (dE=-0.653E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499303102625E+03 0.10842E-02 -0.87159E-01 1792 0.216E+00 0.378E-01 DAV: 2 -0.499304911255E+03 -0.18086E-02 -0.19006E-02 2144 0.304E-01 0.204E-01 DAV: 3 -0.499306873873E+03 -0.19626E-02 -0.17038E-02 2080 0.151E-01 0.332E-01 DAV: 4 -0.499304794635E+03 0.20792E-02 -0.14447E-03 1952 0.113E-01 0.162E-01 DAV: 5 -0.499304680744E+03 0.11389E-03 -0.48188E-03 1728 0.582E-02 0.102E-01 DAV: 6 -0.499304609760E+03 0.70983E-04 -0.15795E-04 1664 0.367E-02 141 F= -.50451801E+03 E0= -.50450980E+03 d E =-.656602E-02 curvature: -1.69 expect dE=-0.286E-01 dE for cont linesearch -0.587E-06 trial: gam= 0.60507 g(F)= 0.169E-01 g(S)= 0.000E+00 ort = 0.270E-03 (trialstep = 0.279E+00) search vector abs. value= 0.940E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499306873299E+03 -0.21926E-02 -0.64743E-01 1792 0.189E+00 0.270E-01 DAV: 2 -0.499308209614E+03 -0.13363E-02 -0.15571E-02 2176 0.266E-01 0.188E-01 DAV: 3 -0.499309063669E+03 -0.85406E-03 -0.16526E-02 2176 0.103E-01 0.336E-01 DAV: 4 -0.499308028510E+03 0.10352E-02 -0.64425E-03 1632 0.809E-02 0.109E-01 DAV: 5 -0.499308267953E+03 -0.23944E-03 -0.70476E-04 1728 0.637E-02 0.184E-01 DAV: 6 -0.499307906207E+03 0.36175E-03 -0.14129E-03 1472 0.482E-02 0.181E-02 DAV: 7 -0.499307909325E+03 -0.31178E-05 -0.61642E-05 1440 0.159E-02 142 F= -.50452177E+03 E0= -.50451371E+03 d E =-.375883E-02 trial-energy change: -0.003759 1 .order -0.003855 -0.004767 -0.002943 step: 0.7281(harm= 0.7281) dis= 0.00822 next Energy= -504.524236 (dE=-0.623E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499306926240E+03 0.97997E-03 -0.16845E+00 1792 0.304E+00 0.435E-01 DAV: 2 -0.499310317459E+03 -0.33912E-02 -0.34221E-02 2176 0.424E-01 0.284E-01 DAV: 3 -0.499312831347E+03 -0.25139E-02 -0.25123E-03 2112 0.178E-01 0.485E-01 DAV: 4 -0.499309647862E+03 0.31835E-02 -0.14664E-03 2208 0.142E-01 0.117E-01 DAV: 5 -0.499309604471E+03 0.43391E-04 -0.71882E-04 2080 0.621E-02 143 F= -.50452420E+03 E0= -.50451607E+03 d E =-.619662E-02 curvature: -2.00 expect dE=-0.458E-01 dE for cont linesearch -0.178E-06 trial: gam= 1.32342 g(F)= 0.229E-01 g(S)= 0.000E+00 ort =-0.914E-04 (trialstep = 0.185E+00) search vector abs. value= 0.187E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499312501024E+03 -0.28532E-02 -0.53335E-01 1792 0.171E+00 0.244E-01 DAV: 2 -0.499313963329E+03 -0.14623E-02 -0.16440E-02 2176 0.247E-01 0.247E-01 DAV: 3 -0.499314201252E+03 -0.23792E-03 -0.24342E-02 2144 0.111E-01 0.235E-01 DAV: 4 -0.499313367344E+03 0.83391E-03 -0.17599E-03 1664 0.630E-02 0.676E-02 DAV: 5 -0.499313534458E+03 -0.16711E-03 -0.15934E-03 1728 0.468E-02 0.115E-01 DAV: 6 -0.499313379893E+03 0.15456E-03 -0.17440E-04 1664 0.382E-02 0.513E-02 DAV: 7 -0.499313355409E+03 0.24484E-04 -0.31342E-04 1472 0.187E-02 144 F= -.50452801E+03 E0= -.50452005E+03 d E =-.380325E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.003803 1 .order -0.003762 -0.004215 -0.003309 step: 0.7399(harm= 0.8601) dis= 0.01174 next Energy= -504.534005 (dE=-0.980E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499310708440E+03 0.26715E-02 -0.47829E+00 1792 0.514E+00 0.697E-01 DAV: 2 -0.499319517007E+03 -0.88086E-02 -0.91990E-02 2176 0.684E-01 0.340E-01 DAV: 3 -0.499324171190E+03 -0.46542E-02 -0.56914E-03 2304 0.256E-01 0.543E-01 DAV: 4 -0.499318341973E+03 0.58292E-02 -0.29288E-03 2272 0.191E-01 0.139E-01 DAV: 5 -0.499319372198E+03 -0.10302E-02 -0.10038E-02 2304 0.118E-01 0.306E-01 DAV: 6 -0.499318343444E+03 0.10288E-02 -0.53734E-03 2272 0.713E-02 0.447E-02 DAV: 7 -0.499318337291E+03 0.61529E-05 -0.13530E-04 1856 0.262E-02 145 F= -.50453314E+03 E0= -.50452514E+03 d E =-.893574E-02 curvature: -3.42 expect dE=-0.637E-01 dE for cont linesearch -0.114E-04 trial: gam= 0.83971 g(F)= 0.186E-01 g(S)= 0.000E+00 ort = 0.789E-03 (trialstep = 0.296E+00) search vector abs. value= 0.152E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499320852243E+03 -0.25088E-02 -0.11142E+00 1792 0.251E+00 0.379E-01 DAV: 2 -0.499323010625E+03 -0.21584E-02 -0.23060E-02 2144 0.345E-01 0.187E-01 DAV: 3 -0.499324425085E+03 -0.14145E-02 -0.13266E-03 2208 0.125E-01 0.354E-01 DAV: 4 -0.499322796432E+03 0.16287E-02 -0.84653E-04 1920 0.106E-01 0.997E-02 DAV: 5 -0.499322740803E+03 0.55629E-04 -0.37235E-04 1952 0.464E-02 146 F= -.50453723E+03 E0= -.50452912E+03 d E =-.409042E-02 trial-energy change: -0.004090 1 .order -0.004032 -0.005704 -0.002359 step: 0.5047(harm= 0.5047) dis= 0.00794 next Energy= -504.538005 (dE=-0.486E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499322987122E+03 -0.19069E-03 -0.55478E-01 1792 0.177E+00 0.277E-01 DAV: 2 -0.499324552902E+03 -0.15658E-02 -0.18546E-02 2304 0.259E-01 0.239E-01 DAV: 3 -0.499324981148E+03 -0.42825E-03 -0.25752E-02 2336 0.113E-01 0.319E-01 DAV: 4 -0.499324049613E+03 0.93154E-03 -0.61707E-03 1792 0.817E-02 0.118E-01 DAV: 5 -0.499324015962E+03 0.33651E-04 -0.39433E-04 1856 0.521E-02 147 F= -.50453828E+03 E0= -.50452963E+03 d E =-.514347E-02 curvature: -1.99 expect dE=-0.246E-01 dE for cont linesearch -0.310E-04 trial: gam= 0.64415 g(F)= 0.124E-01 g(S)= 0.000E+00 ort = 0.154E-02 (trialstep = 0.338E+00) search vector abs. value= 0.774E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499326407765E+03 -0.23582E-02 -0.78831E-01 1792 0.210E+00 0.327E-01 DAV: 2 -0.499328013221E+03 -0.16055E-02 -0.17214E-02 2176 0.293E-01 0.165E-01 DAV: 3 -0.499329562163E+03 -0.15489E-02 -0.71052E-03 2144 0.122E-01 0.413E-01 DAV: 4 -0.499327811447E+03 0.17507E-02 -0.87378E-03 1920 0.982E-02 0.846E-02 DAV: 5 -0.499327933297E+03 -0.12185E-03 -0.25576E-03 2016 0.508E-02 0.111E-01 DAV: 6 -0.499327776925E+03 0.15637E-03 -0.83895E-04 1632 0.338E-02 0.177E-02 DAV: 7 -0.499327776840E+03 0.84954E-07 -0.32753E-05 1472 0.115E-02 148 F= -.50454150E+03 E0= -.50453346E+03 d E =-.321983E-02 trial-energy change: -0.003220 1 .order -0.003386 -0.004516 -0.002255 step: 0.6746(harm= 0.6746) dis= 0.00763 next Energy= -504.542795 (dE=-0.451E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499328135077E+03 -0.35815E-03 -0.79038E-01 1792 0.211E+00 0.321E-01 DAV: 2 -0.499329648259E+03 -0.15132E-02 -0.16675E-02 2176 0.292E-01 0.130E-01 DAV: 3 -0.499329599490E+03 0.48770E-04 -0.45790E-04 2112 0.590E-02 149 F= -.50454279E+03 E0= -.50453418E+03 d E =-.450333E-02 curvature: -1.95 expect dE=-0.265E-01 dE for cont linesearch -0.383E-05 trial: gam= 1.09549 g(F)= 0.136E-01 g(S)= 0.000E+00 ort = 0.390E-03 (trialstep = 0.292E+00) search vector abs. value= 0.107E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499332811279E+03 -0.31630E-02 -0.76390E-01 1792 0.205E+00 0.275E-01 DAV: 2 -0.499338597797E+03 -0.57865E-02 -0.20435E-02 1984 0.347E-01 0.615E-01 DAV: 3 -0.499333989718E+03 0.46081E-02 -0.16887E-02 2080 0.178E-01 0.181E-01 DAV: 4 -0.499334097683E+03 -0.10796E-03 -0.89976E-03 2208 0.782E-02 0.184E-01 DAV: 5 -0.499333709980E+03 0.38770E-03 -0.38674E-03 1856 0.611E-02 0.798E-02 DAV: 6 -0.499333687553E+03 0.22427E-04 -0.90513E-04 1568 0.380E-02 150 F= -.50454614E+03 E0= -.50453812E+03 d E =-.335707E-02 trial-energy change: -0.003357 1 .order -0.003398 -0.004089 -0.002706 step: 0.8636(harm= 0.8636) dis= 0.01090 next Energy= -504.548831 (dE=-0.604E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499332918532E+03 0.79145E-03 -0.29247E+00 1792 0.402E+00 0.448E-01 DAV: 2 -0.499338277619E+03 -0.53591E-02 -0.58264E-02 2176 0.544E-01 0.267E-01 DAV: 3 -0.499340243904E+03 -0.19663E-02 -0.24498E-03 2208 0.173E-01 0.443E-01 DAV: 4 -0.499337734143E+03 0.25098E-02 -0.12723E-03 2208 0.131E-01 0.138E-01 DAV: 5 -0.499337628483E+03 0.10566E-03 -0.82042E-04 2144 0.737E-02 0.343E-02 DAV: 6 -0.499337636301E+03 -0.78182E-05 -0.15363E-04 1664 0.300E-02 151 F= -.50454867E+03 E0= -.50454066E+03 d E =-.588729E-02 curvature: -3.31 expect dE=-0.543E-01 dE for cont linesearch -0.104E-04 trial: gam= 1.26843 g(F)= 0.164E-01 g(S)= 0.000E+00 ort =-0.582E-03 (trialstep = 0.233E+00) search vector abs. value= 0.188E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499339886777E+03 -0.22583E-02 -0.82589E-01 1792 0.213E+00 0.300E-01 DAV: 2 -0.499341779938E+03 -0.18932E-02 -0.19638E-02 2176 0.296E-01 0.227E-01 DAV: 3 -0.499342864748E+03 -0.10848E-02 -0.24201E-02 2272 0.134E-01 0.284E-01 DAV: 4 -0.499341412739E+03 0.14520E-02 -0.14858E-03 1888 0.862E-02 0.118E-01 DAV: 5 -0.499341481121E+03 -0.68382E-04 -0.30602E-03 1856 0.522E-02 0.116E-01 DAV: 6 -0.499341381863E+03 0.99257E-04 -0.17186E-04 1792 0.428E-02 152 F= -.50455147E+03 E0= -.50454323E+03 d E =-.279749E-02 trial-energy change: -0.002797 1 .order -0.002758 -0.003644 -0.001872 step: 0.4781(harm= 0.4781) dis= 0.00755 next Energy= -504.552421 (dE=-0.375E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499341518106E+03 -0.36985E-04 -0.91876E-01 1792 0.224E+00 0.313E-01 DAV: 2 -0.499343762862E+03 -0.22448E-02 -0.20916E-02 2176 0.313E-01 0.266E-01 DAV: 3 -0.499344764271E+03 -0.10014E-02 -0.19419E-02 2208 0.148E-01 0.302E-01 DAV: 4 -0.499343306880E+03 0.14574E-02 -0.82032E-04 1984 0.939E-02 0.165E-01 DAV: 5 -0.499343143414E+03 0.16347E-03 -0.33311E-03 1824 0.522E-02 0.902E-02 DAV: 6 -0.499343117258E+03 0.26155E-04 -0.20074E-04 1760 0.400E-02 153 F= -.50455221E+03 E0= -.50454402E+03 d E =-.353706E-02 curvature: -2.86 expect dE=-0.282E-01 dE for cont linesearch -0.161E-04 trial: gam= 0.58575 g(F)= 0.983E-02 g(S)= 0.000E+00 ort =-0.103E-02 (trialstep = 0.282E+00) search vector abs. value= 0.730E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.499344598393E+03 -0.14550E-02 -0.54438E-01 1856 0.173E+00 0.220E-01 DAV: 2 -0.499346081221E+03 -0.14828E-02 -0.13069E-02 2176 0.249E-01 0.209E-01 DAV: 3 -0.499346179216E+03 -0.97995E-04 -0.32083E-03 2176 0.107E-01 0.234E-01 DAV: 4 -0.499345536896E+03 0.64232E-03 -0.92389E-04 1536 0.679E-02 0.663E-02 DAV: 5 -0.499345588619E+03 -0.51722E-04 -0.39508E-04 1792 0.426E-02 154 F= -.50455409E+03 E0= -.50454576E+03 d E =-.188110E-02 trial-energy change: -0.001881 1 .order -0.001956 -0.002600 -0.001311 step: 0.5680(harm= 0.5680) dis= 0.00523 next Energy= -504.554834 (dE=-0.262E-02) reached required accuracy - stopping structural energy minimisation