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 01:41:03) gamma-only MD_VERSION_INFO: Compiled 2022-10-31T01:10:12-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/gam from svn 17539 This VASP executable licensed from Materials Design, Inc. POSCAR found : 6 types and 260 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). | | | ----------------------------------------------------------------------------- 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 0.137558196274E+05 0.13756E+05 -0.60967E+05 1440 0.171E+03 DAV: 2 0.701541724934E+03 -0.13054E+05 -0.12621E+05 1888 0.374E+02 DAV: 3 -0.144129125676E+04 -0.21428E+04 -0.21354E+04 1696 0.156E+02 DAV: 4 -0.150390099765E+04 -0.62610E+02 -0.62391E+02 1696 0.308E+01 DAV: 5 -0.150661116597E+04 -0.27102E+01 -0.27078E+01 2336 0.482E+00 0.179E+02 DAV: 6 -0.134641734292E+04 0.16019E+03 -0.72266E+02 1696 0.295E+01 0.108E+02 DAV: 7 -0.134426197085E+04 0.21554E+01 -0.44406E+01 1760 0.791E+00 0.158E+01 DAV: 8 -0.134349841658E+04 0.76355E+00 -0.24827E+00 1920 0.231E+00 0.588E+00 DAV: 9 -0.134302522196E+04 0.47319E+00 -0.67428E-01 1696 0.151E+00 0.163E+00 DAV: 10 -0.134290366906E+04 0.12155E+00 -0.23810E-01 1792 0.858E-01 0.103E+00 DAV: 11 -0.134284121912E+04 0.62450E-01 -0.72040E-02 1760 0.526E-01 0.513E-01 DAV: 12 -0.134281174805E+04 0.29471E-01 -0.31478E-02 1632 0.415E-01 0.291E-01 DAV: 13 -0.134281014575E+04 0.16023E-02 -0.28026E-02 1728 0.362E-01 0.206E-01 DAV: 14 -0.134282658675E+04 -0.16441E-01 -0.20289E-02 1664 0.314E-01 0.102E-01 DAV: 15 -0.134283933661E+04 -0.12750E-01 -0.11612E-02 1664 0.158E-01 0.133E-01 DAV: 16 -0.134284313452E+04 -0.37979E-02 -0.91557E-04 1728 0.370E-02 0.119E-01 DAV: 17 -0.134284934712E+04 -0.62126E-02 -0.52397E-04 1632 0.297E-02 0.526E-02 DAV: 18 -0.134285706405E+04 -0.77169E-02 -0.45025E-04 1632 0.242E-02 0.410E-02 DAV: 19 -0.134285998337E+04 -0.29193E-02 -0.14567E-04 1600 0.126E-02 0.360E-02 DAV: 20 -0.134286214826E+04 -0.21649E-02 -0.10917E-04 1600 0.115E-02 0.134E-02 DAV: 21 -0.134286350029E+04 -0.13520E-02 -0.45130E-05 1472 0.884E-03 0.123E-02 DAV: 22 -0.134286430817E+04 -0.80789E-03 -0.34947E-05 1408 0.875E-03 0.572E-03 DAV: 23 -0.134286469603E+04 -0.38786E-03 -0.10917E-05 1248 0.516E-03 0.338E-03 DAV: 24 -0.134286491243E+04 -0.21640E-03 0.17622E-06 1088 0.225E-03 0.235E-03 DAV: 25 -0.134286506804E+04 -0.15561E-03 0.31472E-06 1120 0.151E-03 0.159E-03 DAV: 26 -0.134286520375E+04 -0.13572E-03 0.25557E-06 1056 0.146E-03 0.108E-03 DAV: 27 -0.134286524335E+04 -0.39601E-04 0.52337E-06 1056 0.103E-03 0.887E-04 DAV: 28 -0.134286525620E+04 -0.12843E-04 0.58922E-06 1088 0.640E-04 0.919E-04 DAV: 29 -0.134286526445E+04 -0.82581E-05 0.60766E-06 1056 0.414E-04 1 F= -.13609914E+04 E0= -.13609914E+04 d E =-.136099E+04 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.488E-02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.488E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286181364E+04 0.34426E-02 -0.98172E-01 1536 0.130E+00 0.730E-01 DAV: 2 -0.134286403657E+04 -0.22229E-02 -0.29315E-02 1600 0.210E-01 0.314E-01 DAV: 3 -0.134286364043E+04 0.39615E-03 -0.12082E-03 1632 0.514E-02 0.160E-01 DAV: 4 -0.134286356678E+04 0.73648E-04 -0.62992E-04 1632 0.354E-02 0.368E-02 DAV: 5 -0.134286356452E+04 0.22548E-05 -0.11512E-04 1664 0.153E-02 0.268E-02 DAV: 6 -0.134286356293E+04 0.15933E-05 -0.15235E-05 1344 0.579E-03 2 F= -.13609913E+04 E0= -.13609913E+04 d E =0.954060E-04 trial-energy change: 0.000095 1 .order 0.000104 -0.004876 0.005084 step: 0.4895(harm= 0.4895) dis= 0.00090 next Energy= -1360.992622 (dE=-0.119E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286521895E+04 -0.16544E-02 -0.25524E-01 1472 0.663E-01 0.371E-01 DAV: 2 -0.134286579185E+04 -0.57289E-03 -0.75185E-03 1600 0.107E-01 0.159E-01 DAV: 3 -0.134286569406E+04 0.97786E-04 -0.31104E-04 1696 0.263E-02 0.796E-02 DAV: 4 -0.134286568028E+04 0.13777E-04 -0.15815E-04 1568 0.178E-02 0.186E-02 DAV: 5 -0.134286567940E+04 0.88128E-06 -0.23342E-05 1536 0.763E-03 3 F= -.13609926E+04 E0= -.13609926E+04 d E =-.120155E-02 curvature: -0.24 expect dE=-0.102E-02 dE for cont linesearch -0.383E-08 trial: gam= 0.84921 g(F)= 0.415E-02 g(S)= 0.000E+00 ort = 0.873E-05 (trialstep = 0.570E+00) search vector abs. value= 0.768E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286587377E+04 -0.19349E-03 -0.37760E-01 1472 0.819E-01 0.307E-01 DAV: 2 -0.134286659987E+04 -0.72610E-03 -0.93234E-03 1568 0.122E-01 0.149E-01 DAV: 3 -0.134286650478E+04 0.95094E-04 -0.35777E-04 1696 0.277E-02 0.704E-02 DAV: 4 -0.134286648806E+04 0.16714E-04 -0.15868E-04 1568 0.183E-02 0.212E-02 DAV: 5 -0.134286648653E+04 0.15310E-05 -0.22271E-05 1440 0.869E-03 4 F= -.13609940E+04 E0= -.13609940E+04 d E =-.139637E-02 trial-energy change: -0.001396 1 .order -0.001414 -0.002369 -0.000458 step: 0.7067(harm= 0.7067) dis= 0.00148 next Energy= -1360.994099 (dE=-0.147E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286635461E+04 0.13345E-03 -0.21667E-02 1568 0.196E-01 0.758E-02 DAV: 2 -0.134286639741E+04 -0.42799E-04 -0.55462E-04 1536 0.296E-02 0.361E-02 DAV: 3 -0.134286639118E+04 0.62274E-05 -0.12957E-05 1408 0.680E-03 5 F= -.13609941E+04 E0= -.13609941E+04 d E =-.144196E-02 curvature: -0.65 expect dE=-0.418E-02 dE for cont linesearch -0.157E-06 trial: gam= 1.54346 g(F)= 0.640E-02 g(S)= 0.000E+00 ort =-0.430E-04 (trialstep = 0.187E+00) search vector abs. value= 0.246E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286688842E+04 -0.49101E-03 -0.11469E-01 1504 0.455E-01 0.124E-01 DAV: 2 -0.134286710909E+04 -0.22067E-03 -0.26163E-03 1568 0.658E-02 0.517E-02 DAV: 3 -0.134286709216E+04 0.16929E-04 -0.78091E-05 1728 0.132E-02 0.285E-02 DAV: 4 -0.134286708760E+04 0.45617E-05 -0.35421E-05 1536 0.100E-02 6 F= -.13609951E+04 E0= -.13609951E+04 d E =-.103158E-02 trial-energy change: -0.001032 1 .order -0.001006 -0.001183 -0.000829 step: 0.6234(harm= 0.6234) dis= 0.00249 next Energy= -1360.996047 (dE=-0.198E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286630650E+04 0.78566E-03 -0.62975E-01 1472 0.107E+00 0.294E-01 DAV: 2 -0.134286754934E+04 -0.12428E-02 -0.14613E-02 1568 0.155E-01 0.124E-01 DAV: 3 -0.134286744617E+04 0.10317E-03 -0.43976E-04 1728 0.314E-02 0.679E-02 DAV: 4 -0.134286741631E+04 0.29858E-04 -0.23893E-04 1632 0.239E-02 0.242E-02 DAV: 5 -0.134286741318E+04 0.31307E-05 -0.40855E-05 1568 0.116E-02 7 F= -.13609962E+04 E0= -.13609962E+04 d E =-.213852E-02 curvature: -1.21 expect dE=-0.709E-02 dE for cont linesearch -0.161E-04 trial: gam= 0.82192 g(F)= 0.587E-02 g(S)= 0.000E+00 ort = 0.573E-03 (trialstep = 0.274E+00) search vector abs. value= 0.234E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286799870E+04 -0.58239E-03 -0.27423E-01 1472 0.699E-01 0.227E-01 DAV: 2 -0.134286854588E+04 -0.54717E-03 -0.64382E-03 1536 0.103E-01 0.106E-01 DAV: 3 -0.134286849389E+04 0.51985E-04 -0.19734E-04 1728 0.215E-02 0.532E-02 DAV: 4 -0.134286848611E+04 0.77793E-05 -0.10368E-04 1568 0.158E-02 0.149E-02 DAV: 5 -0.134286848596E+04 0.15064E-06 -0.14719E-05 1408 0.732E-03 8 F= -.13609975E+04 E0= -.13609975E+04 d E =-.132464E-02 trial-energy change: -0.001325 1 .order -0.001340 -0.001737 -0.000943 step: 0.5994(harm= 0.5994) dis= 0.00243 next Energy= -1360.998110 (dE=-0.190E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286807211E+04 0.41400E-03 -0.38669E-01 1472 0.831E-01 0.273E-01 DAV: 2 -0.134286884182E+04 -0.76970E-03 -0.90879E-03 1536 0.122E-01 0.126E-01 DAV: 3 -0.134286876569E+04 0.76131E-04 -0.28192E-04 1696 0.257E-02 0.628E-02 DAV: 4 -0.134286875093E+04 0.14756E-04 -0.14680E-04 1536 0.191E-02 0.176E-02 DAV: 5 -0.134286874995E+04 0.98544E-06 -0.25207E-05 1600 0.882E-03 9 F= -.13609981E+04 E0= -.13609981E+04 d E =-.188546E-02 curvature: -1.11 expect dE=-0.615E-02 dE for cont linesearch -0.318E-06 trial: gam= 1.05759 g(F)= 0.556E-02 g(S)= 0.000E+00 ort = 0.821E-04 (trialstep = 0.249E+00) search vector abs. value= 0.319E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286924613E+04 -0.49519E-03 -0.26933E-01 1472 0.687E-01 0.202E-01 DAV: 2 -0.134286979982E+04 -0.55370E-03 -0.63747E-03 1568 0.101E-01 0.670E-02 DAV: 3 -0.134286976938E+04 0.30441E-04 -0.17906E-04 1760 0.192E-02 0.374E-02 DAV: 4 -0.134286976146E+04 0.79271E-05 -0.92927E-05 1600 0.148E-02 10 F= -.13609992E+04 E0= -.13609992E+04 d E =-.113881E-02 trial-energy change: -0.001139 1 .order -0.001096 -0.001403 -0.000789 step: 0.4343(harm= 0.5685) dis= 0.00230 next Energy= -1360.999547 (dE=-0.145E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286991329E+04 -0.14390E-03 -0.15040E-01 1472 0.513E-01 0.154E-01 DAV: 2 -0.134287021654E+04 -0.30325E-03 -0.35845E-03 1536 0.756E-02 0.518E-02 DAV: 3 -0.134287019902E+04 0.17518E-04 -0.10273E-04 1760 0.150E-02 0.287E-02 DAV: 4 -0.134287019613E+04 0.28894E-05 -0.55062E-05 1504 0.116E-02 11 F= -.13609998E+04 E0= -.13609998E+04 d E =-.166742E-02 curvature: -1.32 expect dE=-0.560E-02 dE for cont linesearch -0.126E-03 ZBRENT: increasing intervall opt : 0.8053 next Energy= -1360.999877 (dE=-0.178E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286909003E+04 0.11090E-02 -0.60054E-01 1408 0.103E+00 0.302E-01 DAV: 2 -0.134287031813E+04 -0.12281E-02 -0.14210E-02 1568 0.150E-01 0.101E-01 DAV: 3 -0.134287024162E+04 0.76515E-04 -0.39055E-04 1696 0.285E-02 0.561E-02 DAV: 4 -0.134287022258E+04 0.19036E-04 -0.21811E-04 1632 0.219E-02 0.220E-02 DAV: 5 -0.134287022244E+04 0.14406E-06 -0.29694E-05 1632 0.975E-03 12 F= -.13610000E+04 E0= -.13610000E+04 d E =-.187910E-02 curvature: -1.20 expect dE=-0.129E-01 dE for cont linesearch -0.264E-04 trial: gam= 1.99627 g(F)= 0.108E-01 g(S)= 0.000E+00 ort =-0.839E-03 (trialstep = 0.854E-01) search vector abs. value= 0.135E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134287030245E+04 -0.79871E-04 -0.12371E-01 1472 0.466E-01 0.863E-02 DAV: 2 -0.134287055012E+04 -0.24767E-03 -0.28112E-03 1504 0.673E-02 0.434E-02 DAV: 3 -0.134287053895E+04 0.11170E-04 -0.68168E-05 1760 0.123E-02 0.273E-02 DAV: 4 -0.134287053752E+04 0.14322E-05 -0.39987E-05 1440 0.102E-02 13 F= -.13610007E+04 E0= -.13610007E+04 d E =-.705176E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000705 1 .order -0.000682 -0.000776 -0.000588 step: 0.3415(harm= 0.3510) dis= 0.00397 next Energy= -1361.001571 (dE=-0.160E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286867147E+04 0.18675E-02 -0.11164E+00 1408 0.140E+00 0.259E-01 DAV: 2 -0.134287086726E+04 -0.21958E-02 -0.25137E-02 1536 0.202E-01 0.134E-01 DAV: 3 -0.134287075596E+04 0.11130E-03 -0.69624E-04 1824 0.370E-02 0.838E-02 DAV: 4 -0.134287071195E+04 0.44017E-04 -0.40745E-04 1568 0.304E-02 0.331E-02 DAV: 5 -0.134287070918E+04 0.27655E-05 -0.68616E-05 1728 0.149E-02 14 F= -.13610020E+04 E0= -.13610020E+04 d E =-.204268E-02 curvature: -2.59 expect dE=-0.158E-01 dE for cont linesearch -0.191E-03 ZBRENT: increasing intervall opt : 0.8537 next Energy= -1361.001721 (dE=-0.175E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134285941144E+04 0.11301E-01 -0.44585E+00 1408 0.280E+00 0.515E-01 DAV: 2 -0.134286827666E+04 -0.88652E-02 -0.10046E-01 1568 0.403E-01 0.265E-01 DAV: 3 -0.134286783719E+04 0.43947E-03 -0.27512E-03 1824 0.731E-02 0.166E-01 DAV: 4 -0.134286764421E+04 0.19297E-03 -0.15914E-03 1568 0.597E-02 0.650E-02 DAV: 5 -0.134286762886E+04 0.15353E-04 -0.28802E-04 1824 0.295E-02 0.310E-02 DAV: 6 -0.134286763618E+04 -0.73242E-05 -0.91056E-05 1536 0.137E-02 15 F= -.13610013E+04 E0= -.13610013E+04 d E =-.128140E-02 curvature: 4.02 expect dE= 0.580E-01 dE for cont linesearch 0.125E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5095 next Energy= -1361.002282 (dE=-0.231E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286650703E+04 0.11218E-02 -0.20109E+00 1408 0.188E+00 0.340E-01 DAV: 2 -0.134287049021E+04 -0.39832E-02 -0.44905E-02 1600 0.269E-01 0.179E-01 DAV: 3 -0.134287029408E+04 0.19613E-03 -0.11986E-03 1856 0.485E-02 0.112E-01 DAV: 4 -0.134287022492E+04 0.69163E-04 -0.69978E-04 1600 0.394E-02 0.433E-02 DAV: 5 -0.134287022507E+04 -0.14924E-06 -0.11975E-04 1824 0.191E-02 0.197E-02 DAV: 6 -0.134287023135E+04 -0.62782E-05 -0.32872E-05 1536 0.837E-03 16 F= -.13610023E+04 E0= -.13610023E+04 d E =-.232593E-02 curvature: -0.85 expect dE=-0.584E-02 dE for cont linesearch -0.149E-05 trial: gam= 0.24282 g(F)= 0.684E-02 g(S)= 0.000E+00 ort = 0.484E-03 (trialstep = 0.170E+00) search vector abs. value= 0.150E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134287075152E+04 -0.52645E-03 -0.64813E-02 1504 0.335E-01 0.127E-01 DAV: 2 -0.134287088526E+04 -0.13374E-03 -0.17338E-03 1696 0.520E-02 0.514E-02 DAV: 3 -0.134287086984E+04 0.15420E-04 -0.50103E-05 1632 0.112E-02 0.272E-02 DAV: 4 -0.134287086893E+04 0.90394E-06 -0.32375E-05 1536 0.837E-03 17 F= -.13610033E+04 E0= -.13610033E+04 d E =-.979353E-03 trial-energy change: -0.000979 1 .order -0.000973 -0.001185 -0.000761 step: 0.4765(harm= 0.4765) dis= 0.00171 next Energy= -1361.003959 (dE=-0.166E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134287068075E+04 0.18908E-03 -0.21163E-01 1472 0.605E-01 0.230E-01 DAV: 2 -0.134287112324E+04 -0.44249E-03 -0.57972E-03 1664 0.950E-02 0.945E-02 DAV: 3 -0.134287107115E+04 0.52096E-04 -0.18408E-04 1664 0.205E-02 0.498E-02 DAV: 4 -0.134287106242E+04 0.87304E-05 -0.12715E-04 1632 0.156E-02 0.171E-02 DAV: 5 -0.134287106114E+04 0.12762E-05 -0.16253E-05 1504 0.763E-03 18 F= -.13610041E+04 E0= -.13610041E+04 d E =-.178662E-02 curvature: -0.51 expect dE=-0.287E-02 dE for cont linesearch -0.164E-04 trial: gam= 0.73141 g(F)= 0.559E-02 g(S)= 0.000E+00 ort = 0.693E-03 (trialstep = 0.231E+00) search vector abs. value= 0.146E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134287169755E+04 -0.63513E-03 -0.11341E-01 1472 0.441E-01 0.164E-01 DAV: 2 -0.134287191869E+04 -0.22114E-03 -0.30254E-03 1664 0.679E-02 0.527E-02 DAV: 3 -0.134287189372E+04 0.24964E-04 -0.96480E-05 1696 0.143E-02 0.288E-02 DAV: 4 -0.134287189006E+04 0.36592E-05 -0.77522E-05 1504 0.115E-02 19 F= -.13610053E+04 E0= -.13610053E+04 d E =-.116969E-02 trial-energy change: -0.001170 1 .order -0.001148 -0.001411 -0.000885 step: 0.6206(harm= 0.6206) dis= 0.00208 next Energy= -1361.005979 (dE=-0.189E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134287167056E+04 0.22316E-03 -0.32161E-01 1472 0.743E-01 0.277E-01 DAV: 2 -0.134287227931E+04 -0.60875E-03 -0.87159E-03 1696 0.116E-01 0.915E-02 DAV: 3 -0.134287220516E+04 0.74149E-04 -0.30986E-04 1728 0.248E-02 0.498E-02 DAV: 4 -0.134287219039E+04 0.14770E-04 -0.24925E-04 1664 0.200E-02 0.218E-02 DAV: 5 -0.134287218599E+04 0.44047E-05 -0.28125E-05 1472 0.929E-03 20 F= -.13610061E+04 E0= -.13610061E+04 d E =-.203973E-02 curvature: -0.74 expect dE=-0.255E-02 dE for cont linesearch -0.161E-04 trial: gam= 0.68678 g(F)= 0.342E-02 g(S)= 0.000E+00 ort = 0.563E-03 (trialstep = 0.309E+00) search vector abs. value= 0.111E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134287211063E+04 0.79765E-04 -0.15289E-01 1472 0.513E-01 0.189E-01 DAV: 2 -0.134287243538E+04 -0.32475E-03 -0.39626E-03 1632 0.792E-02 0.753E-02 DAV: 3 -0.134287240347E+04 0.31910E-04 -0.11210E-04 1728 0.162E-02 0.369E-02 DAV: 4 -0.134287239894E+04 0.45282E-05 -0.67785E-05 1568 0.117E-02 21 F= -.13610070E+04 E0= -.13610070E+04 d E =-.889858E-03 trial-energy change: -0.000890 1 .order -0.000864 -0.001177 -0.000550 step: 0.5805(harm= 0.5805) dis= 0.00205 next Energy= -1361.007232 (dE=-0.111E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134287189848E+04 0.50499E-03 -0.11818E-01 1472 0.450E-01 0.169E-01 DAV: 2 -0.134287214441E+04 -0.24593E-03 -0.30909E-03 1664 0.701E-02 0.701E-02 DAV: 3 -0.134287211867E+04 0.25742E-04 -0.91208E-05 1664 0.148E-02 0.334E-02 DAV: 4 -0.134287211468E+04 0.39847E-05 -0.53592E-05 1600 0.107E-02 22 F= -.13610073E+04 E0= -.13610073E+04 d E =-.119899E-02 curvature: -0.85 expect dE=-0.392E-02 dE for cont linesearch -0.262E-05 trial: gam= 1.36487 g(F)= 0.464E-02 g(S)= 0.000E+00 ort = 0.186E-03 (trialstep = 0.156E+00) search vector abs. value= 0.258E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134287216216E+04 -0.43497E-04 -0.84218E-02 1472 0.376E-01 0.978E-02 DAV: 2 -0.134287233672E+04 -0.17455E-03 -0.20080E-03 1536 0.561E-02 0.466E-02 DAV: 3 -0.134287232519E+04 0.11526E-04 -0.40772E-05 1696 0.107E-02 0.264E-02 DAV: 4 -0.134287232442E+04 0.77173E-06 -0.31895E-05 1472 0.910E-03 23 F= -.13610081E+04 E0= -.13610081E+04 d E =-.724787E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000725 1 .order -0.000688 -0.000764 -0.000612 step: 0.6250(harm= 0.7831) dis= 0.00357 next Energy= -1361.009241 (dE=-0.191E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134287062518E+04 0.17000E-02 -0.75729E-01 1408 0.113E+00 0.294E-01 DAV: 2 -0.134287219703E+04 -0.15719E-02 -0.17925E-02 1536 0.167E-01 0.138E-01 DAV: 3 -0.134287208350E+04 0.11354E-03 -0.40635E-04 1728 0.312E-02 0.771E-02 DAV: 4 -0.134287205898E+04 0.24516E-04 -0.30280E-04 1600 0.256E-02 0.231E-02 DAV: 5 -0.134287205743E+04 0.15492E-05 -0.49284E-05 1664 0.116E-02 24 F= -.13610093E+04 E0= -.13610093E+04 d E =-.200192E-02 curvature: -1.94 expect dE=-0.902E-02 dE for cont linesearch -0.138E-03 ZBRENT: increasing intervall opt : 1.5626 next Energy= -1361.008205 (dE=-0.878E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286171232E+04 0.10347E-01 -0.30217E+00 1408 0.225E+00 0.587E-01 DAV: 2 -0.134286803279E+04 -0.63205E-02 -0.71534E-02 1600 0.334E-01 0.272E-01 DAV: 3 -0.134286757730E+04 0.45549E-03 -0.16161E-03 1696 0.617E-02 0.152E-01 DAV: 4 -0.134286746754E+04 0.10977E-03 -0.11868E-03 1600 0.500E-02 0.452E-02 DAV: 5 -0.134286746070E+04 0.68317E-05 -0.20915E-04 1696 0.228E-02 0.296E-02 DAV: 6 -0.134286746272E+04 -0.20193E-05 -0.52300E-05 1504 0.997E-03 25 F= -.13610078E+04 E0= -.13610078E+04 d E =-.490833E-03 curvature: 15.73 expect dE= 0.525E+00 dE for cont linesearch 0.132E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.8368 next Energy= -1361.009472 (dE=-0.215E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286810126E+04 -0.64056E-03 -0.18093E+00 1408 0.174E+00 0.446E-01 DAV: 2 -0.134287182784E+04 -0.37266E-02 -0.42212E-02 1600 0.257E-01 0.212E-01 DAV: 3 -0.134287155816E+04 0.26968E-03 -0.95573E-04 1696 0.472E-02 0.119E-01 DAV: 4 -0.134287150160E+04 0.56561E-04 -0.72343E-04 1600 0.389E-02 0.348E-02 DAV: 5 -0.134287150076E+04 0.83382E-06 -0.12175E-04 1728 0.174E-02 0.230E-02 DAV: 6 -0.134287150317E+04 -0.24088E-05 -0.29857E-05 1472 0.778E-03 26 F= -.13610095E+04 E0= -.13610095E+04 d E =-.214466E-02 curvature: -0.17 expect dE=-0.138E-02 dE for cont linesearch -0.108E-06 trial: gam= 1.80544 g(F)= 0.806E-02 g(S)= 0.000E+00 ort = 0.127E-03 (trialstep = 0.815E-01) search vector abs. value= 0.927E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134287138167E+04 0.11909E-03 -0.78879E-02 1504 0.362E-01 0.722E-02 DAV: 2 -0.134287153561E+04 -0.15394E-03 -0.17263E-03 1568 0.515E-02 0.338E-02 DAV: 3 -0.134287152598E+04 0.96334E-05 -0.30253E-05 1632 0.892E-03 27 F= -.13610101E+04 E0= -.13610101E+04 d E =-.607038E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000607 1 .order -0.000609 -0.000675 -0.000543 step: 0.3258(harm= 0.4160) dis= 0.00362 next Energy= -1361.011194 (dE=-0.172E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286972488E+04 0.18107E-02 -0.71020E-01 1408 0.109E+00 0.222E-01 DAV: 2 -0.134287110330E+04 -0.13784E-02 -0.15548E-02 1600 0.154E-01 0.971E-02 DAV: 3 -0.134287102294E+04 0.80361E-04 -0.33615E-04 1728 0.266E-02 0.597E-02 DAV: 4 -0.134287099587E+04 0.27077E-04 -0.25224E-04 1600 0.243E-02 0.202E-02 DAV: 5 -0.134287099728E+04 -0.14105E-05 -0.41433E-05 1600 0.102E-02 28 F= -.13610113E+04 E0= -.13610113E+04 d E =-.182989E-02 curvature: -2.16 expect dE=-0.751E-02 dE for cont linesearch -0.253E-03 ZBRENT: increasing intervall opt : 0.8145 next Energy= -1361.011264 (dE=-0.179E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286201614E+04 0.89797E-02 -0.28568E+00 1408 0.218E+00 0.444E-01 DAV: 2 -0.134286778561E+04 -0.57695E-02 -0.64280E-02 1568 0.313E-01 0.193E-01 DAV: 3 -0.134286744206E+04 0.34355E-03 -0.13286E-03 1728 0.536E-02 0.119E-01 DAV: 4 -0.134286731859E+04 0.12347E-03 -0.10894E-03 1568 0.496E-02 0.410E-02 DAV: 5 -0.134286732128E+04 -0.26884E-05 -0.19463E-04 1664 0.210E-02 0.263E-02 DAV: 6 -0.134286732138E+04 -0.96916E-07 -0.57349E-05 1504 0.103E-02 29 F= -.13610111E+04 E0= -.13610111E+04 d E =-.165200E-02 curvature: 0.31 expect dE= 0.349E-02 dE for cont linesearch 0.555E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5451 next Energy= -1361.011662 (dE=-0.219E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286818254E+04 -0.86126E-03 -0.86738E-01 1408 0.120E+00 0.238E-01 DAV: 2 -0.134286991465E+04 -0.17321E-02 -0.19147E-02 1600 0.171E-01 0.107E-01 DAV: 3 -0.134286981314E+04 0.10152E-03 -0.38842E-04 1760 0.288E-02 0.660E-02 DAV: 4 -0.134286978276E+04 0.30380E-04 -0.32353E-04 1600 0.269E-02 0.223E-02 DAV: 5 -0.134286978527E+04 -0.25187E-05 -0.53342E-05 1664 0.114E-02 30 F= -.13610117E+04 E0= -.13610117E+04 d E =-.218818E-02 curvature: -2.04 expect dE=-0.982E-02 dE for cont linesearch -0.198E-07 trial: gam= 0.48068 g(F)= 0.481E-02 g(S)= 0.000E+00 ort =-0.300E-04 (trialstep = 0.174E+00) search vector abs. value= 0.262E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286946416E+04 0.31859E-03 -0.10645E-01 1472 0.419E-01 0.129E-01 DAV: 2 -0.134286968098E+04 -0.21682E-03 -0.25684E-03 1568 0.633E-02 0.650E-02 DAV: 3 -0.134286966131E+04 0.19672E-04 -0.68908E-05 1728 0.127E-02 0.331E-02 DAV: 4 -0.134286965898E+04 0.23245E-05 -0.40113E-05 1536 0.958E-03 31 F= -.13610124E+04 E0= -.13610124E+04 d E =-.720912E-03 trial-energy change: -0.000721 1 .order -0.000698 -0.000835 -0.000560 step: 0.5290(harm= 0.5290) dis= 0.00310 next Energy= -1361.012927 (dE=-0.127E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286785271E+04 0.18086E-02 -0.44211E-01 1408 0.853E-01 0.270E-01 DAV: 2 -0.134286877952E+04 -0.92682E-03 -0.11051E-02 1600 0.131E-01 0.135E-01 DAV: 3 -0.134286869772E+04 0.81805E-04 -0.31138E-04 1728 0.266E-02 0.684E-02 DAV: 4 -0.134286868448E+04 0.13244E-04 -0.19804E-04 1600 0.202E-02 0.194E-02 DAV: 5 -0.134286868278E+04 0.16926E-05 -0.31078E-05 1600 0.967E-03 32 F= -.13610131E+04 E0= -.13610131E+04 d E =-.147108E-02 curvature: -1.44 expect dE=-0.553E-02 dE for cont linesearch -0.405E-04 ZBRENT: extrapolating opt : 0.6578 next Energy= -1361.013185 (dE=-0.153E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286797941E+04 0.70507E-03 -0.57962E-02 1472 0.309E-01 0.988E-02 DAV: 2 -0.134286810169E+04 -0.12229E-03 -0.14611E-03 1600 0.475E-02 0.486E-02 DAV: 3 -0.134286809102E+04 0.10675E-04 -0.33930E-05 1600 0.978E-03 0.246E-02 DAV: 4 -0.134286809012E+04 0.89603E-06 -0.20287E-05 1408 0.757E-03 33 F= -.13610132E+04 E0= -.13610132E+04 d E =-.150554E-02 curvature: -1.97 expect dE=-0.114E-01 dE for cont linesearch -0.118E-04 trial: gam= 1.25715 g(F)= 0.579E-02 g(S)= 0.000E+00 ort =-0.396E-03 (trialstep = 0.154E+00) search vector abs. value= 0.462E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286774875E+04 0.34227E-03 -0.13443E-01 1472 0.473E-01 0.124E-01 DAV: 2 -0.134286802815E+04 -0.27940E-03 -0.32718E-03 1600 0.707E-02 0.566E-02 DAV: 3 -0.134286801100E+04 0.17154E-04 -0.77143E-05 1728 0.134E-02 0.322E-02 DAV: 4 -0.134286800958E+04 0.14154E-05 -0.71626E-05 1504 0.126E-02 34 F= -.13610139E+04 E0= -.13610139E+04 d E =-.761481E-03 trial-energy change: -0.000761 1 .order -0.000710 -0.000813 -0.000608 step: 0.6100(harm= 0.6100) dis= 0.00459 next Energy= -1361.014778 (dE=-0.161E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286449927E+04 0.35117E-02 -0.11849E+00 1408 0.140E+00 0.369E-01 DAV: 2 -0.134286697383E+04 -0.24746E-02 -0.28852E-02 1600 0.210E-01 0.167E-01 DAV: 3 -0.134286681494E+04 0.15889E-03 -0.73017E-04 1728 0.397E-02 0.951E-02 DAV: 4 -0.134286677854E+04 0.36402E-04 -0.66976E-04 1600 0.370E-02 0.345E-02 DAV: 5 -0.134286677333E+04 0.52072E-05 -0.10282E-04 1696 0.159E-02 0.221E-02 DAV: 6 -0.134286677284E+04 0.49542E-06 -0.41543E-05 1472 0.875E-03 35 F= -.13610152E+04 E0= -.13610152E+04 d E =-.202859E-02 curvature: -2.66 expect dE=-0.152E-01 dE for cont linesearch -0.685E-04 trial: gam= 0.69902 g(F)= 0.572E-02 g(S)= 0.000E+00 ort = 0.109E-02 (trialstep = 0.245E+00) search vector abs. value= 0.298E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286676332E+04 0.10008E-04 -0.21810E-01 1472 0.609E-01 0.199E-01 DAV: 2 -0.134286722702E+04 -0.46370E-03 -0.54938E-03 1600 0.927E-02 0.972E-02 DAV: 3 -0.134286719242E+04 0.34607E-04 -0.16540E-04 1728 0.188E-02 0.480E-02 DAV: 4 -0.134286719075E+04 0.16605E-05 -0.93899E-05 1504 0.135E-02 36 F= -.13610165E+04 E0= -.13610165E+04 d E =-.131998E-02 trial-energy change: -0.001320 1 .order -0.001259 -0.001587 -0.000931 step: 0.4222(harm= 0.5929) dis= 0.00251 next Energy= -1361.016874 (dE=-0.168E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286690873E+04 0.28369E-03 -0.11487E-01 1568 0.441E-01 0.151E-01 DAV: 2 -0.134286715330E+04 -0.24457E-03 -0.29672E-03 1568 0.681E-02 0.746E-02 DAV: 3 -0.134286713394E+04 0.19364E-04 -0.91902E-05 1664 0.145E-02 0.361E-02 DAV: 4 -0.134286713423E+04 -0.29351E-06 -0.54992E-05 1504 0.105E-02 37 F= -.13610171E+04 E0= -.13610171E+04 d E =-.191717E-02 curvature: -1.04 expect dE=-0.262E-02 dE for cont linesearch -0.174E-03 ZBRENT: increasing intervall opt : 0.7770 next Energy= -1361.017350 (dE=-0.216E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286525552E+04 0.18784E-02 -0.45780E-01 1408 0.882E-01 0.293E-01 DAV: 2 -0.134286622422E+04 -0.96870E-03 -0.11635E-02 1568 0.135E-01 0.145E-01 DAV: 3 -0.134286614237E+04 0.81853E-04 -0.36635E-04 1664 0.280E-02 0.704E-02 DAV: 4 -0.134286613317E+04 0.91909E-05 -0.21921E-04 1600 0.202E-02 0.238E-02 DAV: 5 -0.134286613041E+04 0.27637E-05 -0.33851E-05 1536 0.986E-03 38 F= -.13610174E+04 E0= -.13610174E+04 d E =-.222167E-02 curvature: -1.42 expect dE=-0.127E-01 dE for cont linesearch -0.265E-04 trial: gam= 1.99127 g(F)= 0.890E-02 g(S)= 0.000E+00 ort =-0.745E-03 (trialstep = 0.844E-01) search vector abs. value= 0.124E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286588229E+04 0.25089E-03 -0.10990E-01 1472 0.429E-01 0.105E-01 DAV: 2 -0.134286611118E+04 -0.22889E-03 -0.26073E-03 1568 0.636E-02 0.548E-02 DAV: 3 -0.134286609869E+04 0.12486E-04 -0.55462E-05 1696 0.116E-02 0.306E-02 DAV: 4 -0.134286609965E+04 -0.95996E-06 -0.44172E-05 1504 0.979E-03 39 F= -.13610180E+04 E0= -.13610180E+04 d E =-.560389E-03 trial-energy change: -0.000560 1 .order -0.000532 -0.000625 -0.000439 step: 0.2832(harm= 0.2832) dis= 0.00356 next Energy= -1361.018465 (dE=-0.105E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286435402E+04 0.17447E-02 -0.61285E-01 1408 0.101E+00 0.248E-01 DAV: 2 -0.134286560408E+04 -0.12501E-02 -0.14467E-02 1568 0.150E-01 0.132E-01 DAV: 3 -0.134286552427E+04 0.79817E-04 -0.35253E-04 1728 0.276E-02 0.725E-02 DAV: 4 -0.134286551240E+04 0.11871E-04 -0.27628E-04 1568 0.233E-02 0.233E-02 DAV: 5 -0.134286551104E+04 0.13509E-05 -0.41435E-05 1664 0.107E-02 40 F= -.13610188E+04 E0= -.13610188E+04 d E =-.136667E-02 curvature: -2.37 expect dE=-0.185E-01 dE for cont linesearch -0.117E-03 ZBRENT: increasing intervall opt : 0.6810 next Energy= -1361.018684 (dE=-0.127E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134285766169E+04 0.78507E-02 -0.24456E+00 1408 0.202E+00 0.493E-01 DAV: 2 -0.134286269732E+04 -0.50356E-02 -0.57638E-02 1568 0.299E-01 0.259E-01 DAV: 3 -0.134286237248E+04 0.32484E-03 -0.13928E-03 1760 0.543E-02 0.144E-01 DAV: 4 -0.134286230901E+04 0.63465E-04 -0.10942E-03 1600 0.459E-02 0.454E-02 DAV: 5 -0.134286230133E+04 0.76838E-05 -0.18247E-04 1728 0.211E-02 0.262E-02 DAV: 6 -0.134286230561E+04 -0.42791E-05 -0.53127E-05 1472 0.982E-03 41 F= -.13610184E+04 E0= -.13610184E+04 d E =-.956400E-03 curvature: 1.97 expect dE= 0.379E-01 dE for cont linesearch 0.364E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4190 next Energy= -1361.018950 (dE=-0.154E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286276287E+04 -0.46154E-03 -0.10596E+00 1408 0.133E+00 0.319E-01 DAV: 2 -0.134286490315E+04 -0.21403E-02 -0.24592E-02 1600 0.196E-01 0.172E-01 DAV: 3 -0.134286476218E+04 0.14097E-03 -0.60083E-04 1760 0.356E-02 0.957E-02 DAV: 4 -0.134286474114E+04 0.21043E-04 -0.48111E-04 1568 0.305E-02 0.299E-02 DAV: 5 -0.134286474049E+04 0.64453E-06 -0.76177E-05 1728 0.139E-02 42 F= -.13610190E+04 E0= -.13610190E+04 d E =-.154946E-02 curvature: -0.91 expect dE=-0.906E-02 dE for cont linesearch -0.140E-07 trial: gam= 0.53802 g(F)= 0.993E-02 g(S)= 0.000E+00 ort = 0.436E-04 (trialstep = 0.151E+00) search vector abs. value= 0.459E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286519701E+04 -0.45587E-03 -0.13931E-01 1472 0.486E-01 0.161E-01 DAV: 2 -0.134286547914E+04 -0.28214E-03 -0.33672E-03 1600 0.733E-02 0.778E-02 DAV: 3 -0.134286544856E+04 0.30581E-04 -0.93808E-05 1664 0.148E-02 0.390E-02 DAV: 4 -0.134286544592E+04 0.26433E-05 -0.51529E-05 1568 0.107E-02 43 F= -.13610203E+04 E0= -.13610203E+04 d E =-.130938E-02 trial-energy change: -0.001309 1 .order -0.001273 -0.001505 -0.001041 step: 0.4910(harm= 0.4910) dis= 0.00371 next Energy= -1361.021407 (dE=-0.244E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286424776E+04 0.12008E-02 -0.70237E-01 1408 0.109E+00 0.364E-01 DAV: 2 -0.134286570271E+04 -0.14549E-02 -0.17299E-02 1568 0.166E-01 0.172E-01 DAV: 3 -0.134286555661E+04 0.14609E-03 -0.50381E-04 1728 0.339E-02 0.860E-02 DAV: 4 -0.134286553636E+04 0.20256E-04 -0.28668E-04 1600 0.243E-02 0.238E-02 DAV: 5 -0.134286553584E+04 0.52048E-06 -0.48830E-05 1568 0.115E-02 44 F= -.13610217E+04 E0= -.13610217E+04 d E =-.275630E-02 curvature: -1.13 expect dE=-0.715E-02 dE for cont linesearch -0.473E-04 ZBRENT: extrapolating opt : 0.5766 next Energy= -1361.021780 (dE=-0.282E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286515207E+04 0.38428E-03 -0.44397E-02 1472 0.274E-01 0.937E-02 DAV: 2 -0.134286524569E+04 -0.93615E-04 -0.11108E-03 1536 0.420E-02 0.435E-02 DAV: 3 -0.134286523695E+04 0.87415E-05 -0.24812E-05 1568 0.873E-03 45 F= -.13610218E+04 E0= -.13610218E+04 d E =-.279952E-02 curvature: -1.42 expect dE=-0.122E-01 dE for cont linesearch -0.316E-05 trial: gam= 0.94700 g(F)= 0.860E-02 g(S)= 0.000E+00 ort =-0.320E-03 (trialstep = 0.221E+00) search vector abs. value= 0.492E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286504372E+04 0.20196E-03 -0.27492E-01 1408 0.682E-01 0.263E-01 DAV: 2 -0.134286562174E+04 -0.57802E-03 -0.69983E-03 1568 0.104E-01 0.119E-01 DAV: 3 -0.134286556427E+04 0.57468E-04 -0.22602E-04 1696 0.220E-02 0.597E-02 DAV: 4 -0.134286555596E+04 0.83085E-05 -0.11459E-04 1600 0.155E-02 0.172E-02 DAV: 5 -0.134286555553E+04 0.42893E-06 -0.16195E-05 1440 0.762E-03 46 F= -.13610231E+04 E0= -.13610231E+04 d E =-.132685E-02 trial-energy change: -0.001327 1 .order -0.001322 -0.001830 -0.000813 step: 0.3970(harm= 0.3970) dis= 0.00316 next Energy= -1361.023410 (dE=-0.165E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286471492E+04 0.84104E-03 -0.17639E-01 1472 0.546E-01 0.209E-01 DAV: 2 -0.134286509628E+04 -0.38136E-03 -0.45805E-03 1568 0.840E-02 0.948E-02 DAV: 3 -0.134286505478E+04 0.41500E-04 -0.13816E-04 1664 0.178E-02 0.479E-02 DAV: 4 -0.134286504708E+04 0.77039E-05 -0.74530E-05 1536 0.127E-02 47 F= -.13610234E+04 E0= -.13610234E+04 d E =-.162462E-02 curvature: -1.18 expect dE=-0.571E-02 dE for cont linesearch -0.746E-05 trial: gam= 0.54541 g(F)= 0.485E-02 g(S)= 0.000E+00 ort =-0.558E-03 (trialstep = 0.256E+00) search vector abs. value= 0.189E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286532478E+04 -0.27000E-03 -0.14207E-01 1472 0.493E-01 0.149E-01 DAV: 2 -0.134286563410E+04 -0.30932E-03 -0.36226E-03 1536 0.759E-02 0.654E-02 DAV: 3 -0.134286561244E+04 0.21661E-04 -0.97316E-05 1632 0.154E-02 0.353E-02 DAV: 4 -0.134286561078E+04 0.16574E-05 -0.49946E-05 1536 0.109E-02 48 F= -.13610244E+04 E0= -.13610244E+04 d E =-.985397E-03 trial-energy change: -0.000985 1 .order -0.000932 -0.001165 -0.000699 step: 0.4330(harm= 0.6398) dis= 0.00221 next Energy= -1361.024633 (dE=-0.124E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286559723E+04 0.15210E-04 -0.68145E-02 1472 0.341E-01 0.107E-01 DAV: 2 -0.134286574633E+04 -0.14911E-03 -0.17526E-03 1536 0.528E-02 0.485E-02 DAV: 3 -0.134286573659E+04 0.97405E-05 -0.44915E-05 1568 0.110E-02 49 F= -.13610248E+04 E0= -.13610248E+04 d E =-.140310E-02 curvature: -0.94 expect dE=-0.316E-02 dE for cont linesearch -0.134E-03 ZBRENT: increasing intervall opt : 0.7872 next Energy= -1361.024987 (dE=-0.160E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286480643E+04 0.93990E-03 -0.26947E-01 1408 0.679E-01 0.209E-01 DAV: 2 -0.134286537057E+04 -0.56414E-03 -0.66803E-03 1568 0.103E-01 0.943E-02 DAV: 3 -0.134286533052E+04 0.40044E-04 -0.19855E-04 1696 0.212E-02 0.500E-02 DAV: 4 -0.134286532450E+04 0.60227E-05 -0.91851E-05 1568 0.146E-02 50 F= -.13610250E+04 E0= -.13610250E+04 d E =-.157531E-02 curvature: -1.37 expect dE=-0.125E-01 dE for cont linesearch -0.816E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6481 next Energy= -1361.025038 (dE=-0.165E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286550929E+04 -0.17877E-03 -0.41515E-02 1472 0.267E-01 0.750E-02 DAV: 2 -0.134286560079E+04 -0.91494E-04 -0.10187E-03 1536 0.404E-02 0.334E-02 DAV: 3 -0.134286559542E+04 0.53677E-05 -0.20306E-05 1536 0.753E-03 51 F= -.13610250E+04 E0= -.13610250E+04 d E =-.161672E-02 curvature: -1.24 expect dE=-0.775E-02 dE for cont linesearch -0.563E-05 trial: gam= 1.21694 g(F)= 0.627E-02 g(S)= 0.000E+00 ort = 0.293E-03 (trialstep = 0.181E+00) search vector abs. value= 0.349E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286598567E+04 -0.38488E-03 -0.15191E-01 1504 0.506E-01 0.171E-01 DAV: 2 -0.134286632989E+04 -0.34422E-03 -0.39850E-03 1600 0.789E-02 0.805E-02 DAV: 3 -0.134286630069E+04 0.29203E-04 -0.98049E-05 1664 0.153E-02 0.421E-02 DAV: 4 -0.134286629706E+04 0.36316E-05 -0.63358E-05 1568 0.118E-02 52 F= -.13610260E+04 E0= -.13610260E+04 d E =-.959221E-03 trial-energy change: -0.000959 1 .order -0.000935 -0.001196 -0.000673 step: 0.4128(harm= 0.4128) dis= 0.00283 next Energy= -1361.026372 (dE=-0.137E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286606179E+04 0.23890E-03 -0.25000E-01 1472 0.649E-01 0.227E-01 DAV: 2 -0.134286661189E+04 -0.55010E-03 -0.65192E-03 1568 0.101E-01 0.107E-01 DAV: 3 -0.134286656393E+04 0.47959E-04 -0.17543E-04 1696 0.203E-02 0.550E-02 DAV: 4 -0.134286655684E+04 0.70921E-05 -0.10838E-04 1600 0.154E-02 0.151E-02 DAV: 5 -0.134286655551E+04 0.13320E-05 -0.15463E-05 1472 0.771E-03 53 F= -.13610266E+04 E0= -.13610266E+04 d E =-.154898E-02 curvature: -1.09 expect dE=-0.379E-02 dE for cont linesearch -0.320E-04 ZBRENT: extrapolating opt : 0.4996 next Energy= -1361.026598 (dE=-0.159E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286639574E+04 0.16110E-03 -0.34745E-02 1472 0.242E-01 0.846E-02 DAV: 2 -0.134286647353E+04 -0.77789E-04 -0.90583E-04 1536 0.377E-02 0.392E-02 DAV: 3 -0.134286646716E+04 0.63659E-05 -0.17645E-05 1472 0.762E-03 54 F= -.13610266E+04 E0= -.13610266E+04 d E =-.158451E-02 curvature: -1.50 expect dE=-0.757E-02 dE for cont linesearch -0.195E-05 trial: gam= 0.92703 g(F)= 0.506E-02 g(S)= 0.000E+00 ort =-0.214E-03 (trialstep = 0.244E+00) search vector abs. value= 0.347E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286627621E+04 0.19732E-03 -0.24462E-01 1408 0.641E-01 0.174E-01 DAV: 2 -0.134286679532E+04 -0.51911E-03 -0.60361E-03 1568 0.967E-02 0.678E-02 DAV: 3 -0.134286676333E+04 0.31991E-04 -0.15079E-04 1728 0.185E-02 0.391E-02 DAV: 4 -0.134286675596E+04 0.73682E-05 -0.84307E-05 1568 0.146E-02 55 F= -.13610275E+04 E0= -.13610275E+04 d E =-.940783E-03 trial-energy change: -0.000941 1 .order -0.000883 -0.001189 -0.000576 step: 0.3683(harm= 0.4741) dis= 0.00259 next Energy= -1361.027684 (dE=-0.109E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286657894E+04 0.18438E-03 -0.63368E-02 1472 0.326E-01 0.913E-02 DAV: 2 -0.134286671286E+04 -0.13392E-03 -0.16074E-03 1568 0.500E-02 0.365E-02 DAV: 3 -0.134286670418E+04 0.86881E-05 -0.36695E-05 1632 0.102E-02 56 F= -.13610278E+04 E0= -.13610278E+04 d E =-.121926E-02 curvature: -1.33 expect dE=-0.415E-02 dE for cont linesearch -0.106E-03 ZBRENT: increasing intervall opt : 0.6160 next Energy= -1361.028047 (dE=-0.146E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286570389E+04 0.10090E-02 -0.25050E-01 1408 0.648E-01 0.177E-01 DAV: 2 -0.134286622262E+04 -0.51874E-03 -0.61077E-03 1568 0.975E-02 0.709E-02 DAV: 3 -0.134286618832E+04 0.34308E-04 -0.16021E-04 1760 0.189E-02 0.406E-02 DAV: 4 -0.134286617940E+04 0.89195E-05 -0.87190E-05 1600 0.150E-02 57 F= -.13610279E+04 E0= -.13610279E+04 d E =-.135484E-02 curvature: -3.00 expect dE=-0.195E-01 dE for cont linesearch -0.767E-04 trial: gam= 1.28682 g(F)= 0.650E-02 g(S)= 0.000E+00 ort =-0.941E-03 (trialstep = 0.180E+00) search vector abs. value= 0.615E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286569005E+04 0.49826E-03 -0.21113E-01 1408 0.591E-01 0.155E-01 DAV: 2 -0.134286615167E+04 -0.46162E-03 -0.52983E-03 1568 0.892E-02 0.796E-02 DAV: 3 -0.134286612588E+04 0.25792E-04 -0.12735E-04 1664 0.171E-02 0.473E-02 DAV: 4 -0.134286612532E+04 0.56227E-06 -0.11506E-04 1568 0.166E-02 0.146E-02 DAV: 5 -0.134286612568E+04 -0.36111E-06 -0.15988E-05 1504 0.742E-03 58 F= -.13610288E+04 E0= -.13610288E+04 d E =-.870101E-03 trial-energy change: -0.000870 1 .order -0.000830 -0.000950 -0.000709 step: 0.3564(harm= 0.7099) dis= 0.00350 next Energy= -1361.029202 (dE=-0.126E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286532658E+04 0.79874E-03 -0.20339E-01 1408 0.581E-01 0.152E-01 DAV: 2 -0.134286578130E+04 -0.45473E-03 -0.51213E-03 1536 0.874E-02 0.791E-02 DAV: 3 -0.134286575610E+04 0.25202E-04 -0.11579E-04 1600 0.164E-02 0.471E-02 DAV: 4 -0.134286575575E+04 0.35382E-06 -0.10704E-04 1568 0.159E-02 0.139E-02 DAV: 5 -0.134286575607E+04 -0.32174E-06 -0.14830E-05 1472 0.721E-03 59 F= -.13610294E+04 E0= -.13610294E+04 d E =-.140876E-02 curvature: -2.29 expect dE=-0.888E-02 dE for cont linesearch -0.185E-03 ZBRENT: increasing intervall opt : 0.7096 next Energy= -1361.029533 (dE=-0.159E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286240510E+04 0.33506E-02 -0.81380E-01 1408 0.116E+00 0.301E-01 DAV: 2 -0.134286422316E+04 -0.18181E-02 -0.20395E-02 1568 0.175E-01 0.158E-01 DAV: 3 -0.134286411940E+04 0.10376E-03 -0.48428E-04 1664 0.324E-02 0.943E-02 DAV: 4 -0.134286410381E+04 0.15587E-04 -0.43660E-04 1600 0.314E-02 0.274E-02 DAV: 5 -0.134286410164E+04 0.21704E-05 -0.77306E-05 1600 0.142E-02 60 F= -.13610295E+04 E0= -.13610295E+04 d E =-.157264E-02 curvature: -2.22 expect dE=-0.188E-01 dE for cont linesearch -0.521E-04 trial: gam= 1.25618 g(F)= 0.845E-02 g(S)= 0.000E+00 ort =-0.120E-02 (trialstep = 0.171E+00) search vector abs. value= 0.102E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286309638E+04 0.10074E-02 -0.35020E-01 1408 0.757E-01 0.191E-01 DAV: 2 -0.134286387659E+04 -0.78022E-03 -0.87163E-03 1536 0.115E-01 0.888E-02 DAV: 3 -0.134286383386E+04 0.42731E-04 -0.18227E-04 1760 0.208E-02 0.523E-02 DAV: 4 -0.134286383124E+04 0.26195E-05 -0.13849E-04 1568 0.175E-02 0.163E-02 DAV: 5 -0.134286383272E+04 -0.14727E-05 -0.19851E-05 1568 0.845E-03 61 F= -.13610304E+04 E0= -.13610304E+04 d E =-.910906E-03 trial-energy change: -0.000911 1 .order -0.000919 -0.001190 -0.000648 step: 0.3761(harm= 0.3761) dis= 0.00488 next Energy= -1361.030823 (dE=-0.131E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286176893E+04 0.20623E-02 -0.49882E-01 1408 0.904E-01 0.227E-01 DAV: 2 -0.134286286727E+04 -0.10983E-02 -0.12268E-02 1568 0.136E-01 0.106E-01 DAV: 3 -0.134286280299E+04 0.64278E-04 -0.25920E-04 1792 0.242E-02 0.621E-02 DAV: 4 -0.134286279328E+04 0.97154E-05 -0.19027E-04 1600 0.204E-02 0.187E-02 DAV: 5 -0.134286279418E+04 -0.90236E-06 -0.29711E-05 1632 0.967E-03 62 F= -.13610308E+04 E0= -.13610308E+04 d E =-.128189E-02 curvature: -2.78 expect dE=-0.169E-01 dE for cont linesearch -0.261E-07 trial: gam= 0.48915 g(F)= 0.607E-02 g(S)= 0.000E+00 ort = 0.310E-04 (trialstep = 0.212E+00) search vector abs. value= 0.306E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286269629E+04 0.96989E-04 -0.18529E-01 1472 0.553E-01 0.173E-01 DAV: 2 -0.134286310112E+04 -0.40484E-03 -0.46654E-03 1568 0.842E-02 0.764E-02 DAV: 3 -0.134286307324E+04 0.27880E-04 -0.10741E-04 1728 0.156E-02 0.410E-02 DAV: 4 -0.134286307055E+04 0.26967E-05 -0.62929E-05 1504 0.117E-02 63 F= -.13610319E+04 E0= -.13610319E+04 d E =-.105848E-02 trial-energy change: -0.001058 1 .order -0.001023 -0.001293 -0.000753 step: 0.5088(harm= 0.5088) dis= 0.00351 next Energy= -1361.032348 (dE=-0.155E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286197122E+04 0.11020E-02 -0.36241E-01 1408 0.773E-01 0.247E-01 DAV: 2 -0.134286275501E+04 -0.78379E-03 -0.91313E-03 1568 0.118E-01 0.111E-01 DAV: 3 -0.134286269650E+04 0.58513E-04 -0.22150E-04 1728 0.221E-02 0.588E-02 DAV: 4 -0.134286268764E+04 0.88566E-05 -0.13497E-04 1536 0.168E-02 0.162E-02 DAV: 5 -0.134286268844E+04 -0.80120E-06 -0.19779E-05 1568 0.791E-03 64 F= -.13610326E+04 E0= -.13610326E+04 d E =-.176937E-02 curvature: -1.28 expect dE=-0.582E-02 dE for cont linesearch -0.361E-04 ZBRENT: extrapolating opt : 0.6140 next Energy= -1361.032617 (dE=-0.182E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286224708E+04 0.44056E-03 -0.45431E-02 1504 0.274E-01 0.882E-02 DAV: 2 -0.134286234817E+04 -0.10109E-03 -0.11539E-03 1568 0.418E-02 0.387E-02 DAV: 3 -0.134286234258E+04 0.55843E-05 -0.20261E-05 1472 0.772E-03 65 F= -.13610326E+04 E0= -.13610326E+04 d E =-.181171E-02 curvature: -1.73 expect dE=-0.113E-01 dE for cont linesearch -0.170E-05 trial: gam= 1.18302 g(F)= 0.651E-02 g(S)= 0.000E+00 ort =-0.173E-03 (trialstep = 0.183E+00) search vector abs. value= 0.490E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286186954E+04 0.47862E-03 -0.18938E-01 1472 0.555E-01 0.152E-01 DAV: 2 -0.134286225455E+04 -0.38500E-03 -0.44677E-03 1568 0.808E-02 0.788E-02 DAV: 3 -0.134286223205E+04 0.22496E-04 -0.11037E-04 1696 0.153E-02 0.431E-02 DAV: 4 -0.134286222963E+04 0.24144E-05 -0.67877E-05 1568 0.123E-02 66 F= -.13610336E+04 E0= -.13610336E+04 d E =-.985854E-03 trial-energy change: -0.000986 1 .order -0.000938 -0.001154 -0.000722 step: 0.3234(harm= 0.4892) dis= 0.00286 next Energy= -1361.033895 (dE=-0.128E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134286168157E+04 0.55048E-03 -0.11252E-01 1472 0.428E-01 0.120E-01 DAV: 2 -0.134286191709E+04 -0.23552E-03 -0.27514E-03 1536 0.632E-02 0.621E-02 DAV: 3 -0.134286190292E+04 0.14166E-04 -0.64584E-05 1600 0.122E-02 0.338E-02 DAV: 4 -0.134286190224E+04 0.68103E-06 -0.43946E-05 1504 0.101E-02 67 F= -.13610341E+04 E0= -.13610341E+04 d E =-.150111E-02 curvature: -1.34 expect dE=-0.440E-02 dE for cont linesearch -0.179E-03 ZBRENT: increasing intervall opt : 0.6040 next Energy= -1361.034440 (dE=-0.183E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134285972767E+04 0.21753E-02 -0.44875E-01 1408 0.855E-01 0.233E-01 DAV: 2 -0.134286067206E+04 -0.94439E-03 -0.10868E-02 1568 0.126E-01 0.121E-01 DAV: 3 -0.134286061093E+04 0.61130E-04 -0.26458E-04 1632 0.237E-02 0.663E-02 DAV: 4 -0.134286059925E+04 0.11674E-04 -0.18345E-04 1568 0.195E-02 0.190E-02 DAV: 5 -0.134286059870E+04 0.55431E-06 -0.26991E-05 1600 0.911E-03 68 F= -.13610345E+04 E0= -.13610345E+04 d E =-.188459E-02 curvature: -2.46 expect dE=-0.148E-01 dE for cont linesearch -0.133E-06 trial: gam= 0.89801 g(F)= 0.603E-02 g(S)= 0.000E+00 ort =-0.514E-04 (trialstep = 0.267E+00) search vector abs. value= 0.454E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134285903079E+04 0.15685E-02 -0.37492E-01 1408 0.784E-01 0.186E-01 DAV: 2 -0.134285982851E+04 -0.79773E-03 -0.88670E-03 1536 0.114E-01 0.864E-02 DAV: 3 -0.134285977991E+04 0.48607E-04 -0.18339E-04 1664 0.206E-02 0.514E-02 DAV: 4 -0.134285977281E+04 0.71016E-05 -0.12287E-04 1600 0.169E-02 0.160E-02 DAV: 5 -0.134285977463E+04 -0.18211E-05 -0.18407E-05 1600 0.821E-03 69 F= -.13610357E+04 E0= -.13610357E+04 d E =-.125038E-02 trial-energy change: -0.001250 1 .order -0.001263 -0.001601 -0.000926 step: 0.6338(harm= 0.6338) dis= 0.00547 next Energy= -1361.036393 (dE=-0.190E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134285613508E+04 0.36377E-02 -0.70552E-01 1408 0.108E+00 0.257E-01 DAV: 2 -0.134285763754E+04 -0.15025E-02 -0.16647E-02 1536 0.156E-01 0.120E-01 DAV: 3 -0.134285754257E+04 0.94977E-04 -0.34899E-04 1664 0.282E-02 0.711E-02 DAV: 4 -0.134285752307E+04 0.19502E-04 -0.23286E-04 1600 0.232E-02 0.218E-02 DAV: 5 -0.134285752484E+04 -0.17744E-05 -0.41192E-05 1632 0.113E-02 70 F= -.13610363E+04 E0= -.13610363E+04 d E =-.184912E-02 curvature: -2.40 expect dE=-0.134E-01 dE for cont linesearch -0.243E-06 trial: gam= 0.93317 g(F)= 0.556E-02 g(S)= 0.000E+00 ort =-0.677E-04 (trialstep = 0.341E+00) search vector abs. value= 0.450E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134285492793E+04 0.25951E-02 -0.68655E-01 1408 0.106E+00 0.298E-01 DAV: 2 -0.134285639358E+04 -0.14656E-02 -0.16800E-02 1568 0.158E-01 0.151E-01 DAV: 3 -0.134285629022E+04 0.10336E-03 -0.37875E-04 1696 0.293E-02 0.826E-02 DAV: 4 -0.134285627753E+04 0.12688E-04 -0.26435E-04 1536 0.233E-02 0.203E-02 DAV: 5 -0.134285627914E+04 -0.16108E-05 -0.46194E-05 1632 0.111E-02 71 F= -.13610376E+04 E0= -.13610376E+04 d E =-.124091E-02 trial-energy change: -0.001241 1 .order -0.001269 -0.001871 -0.000667 step: 0.5291(harm= 0.5291) dis= 0.00452 next Energy= -1361.037798 (dE=-0.145E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134285465775E+04 0.16198E-02 -0.21007E-01 1408 0.586E-01 0.167E-01 DAV: 2 -0.134285510782E+04 -0.45008E-03 -0.51645E-03 1568 0.875E-02 0.832E-02 DAV: 3 -0.134285507815E+04 0.29670E-04 -0.11092E-04 1664 0.163E-02 0.451E-02 DAV: 4 -0.134285507855E+04 -0.39619E-06 -0.75317E-05 1568 0.129E-02 72 F= -.13610378E+04 E0= -.13610378E+04 d E =-.141742E-02 curvature: -2.17 expect dE=-0.941E-02 dE for cont linesearch -0.163E-04 trial: gam= 0.78307 g(F)= 0.435E-02 g(S)= 0.000E+00 ort =-0.581E-03 (trialstep = 0.378E+00) search vector abs. value= 0.310E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134285305574E+04 0.20224E-02 -0.56196E-01 1408 0.948E-01 0.250E-01 DAV: 2 -0.134285424237E+04 -0.11866E-02 -0.13784E-02 1600 0.141E-01 0.967E-02 DAV: 3 -0.134285417000E+04 0.72375E-04 -0.30374E-04 1728 0.263E-02 0.556E-02 DAV: 4 -0.134285415979E+04 0.10210E-04 -0.22635E-04 1600 0.214E-02 0.211E-02 DAV: 5 -0.134285416169E+04 -0.19044E-05 -0.33457E-05 1632 0.995E-03 73 F= -.13610389E+04 E0= -.13610389E+04 d E =-.110447E-02 trial-energy change: -0.001104 1 .order -0.001047 -0.001472 -0.000622 step: 0.5524(harm= 0.6556) dis= 0.00398 next Energy= -1361.039015 (dE=-0.125E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134285316965E+04 0.99013E-03 -0.11851E-01 1472 0.435E-01 0.117E-01 DAV: 2 -0.134285342238E+04 -0.25273E-03 -0.29202E-03 1568 0.651E-02 0.443E-02 DAV: 3 -0.134285340867E+04 0.13712E-04 -0.58640E-05 1728 0.122E-02 0.254E-02 DAV: 4 -0.134285340981E+04 -0.11361E-05 -0.40224E-05 1440 0.970E-03 74 F= -.13610390E+04 E0= -.13610390E+04 d E =-.128302E-02 curvature: -2.25 expect dE=-0.917E-02 dE for cont linesearch -0.720E-06 trial: gam= 0.85311 g(F)= 0.407E-02 g(S)= 0.000E+00 ort = 0.996E-04 (trialstep = 0.413E+00) search vector abs. value= 0.268E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134285135971E+04 0.20490E-02 -0.56465E-01 1408 0.952E-01 0.282E-01 DAV: 2 -0.134285255068E+04 -0.11910E-02 -0.13855E-02 1568 0.144E-01 0.139E-01 DAV: 3 -0.134285246990E+04 0.80777E-04 -0.36029E-04 1664 0.284E-02 0.700E-02 DAV: 4 -0.134285246627E+04 0.36319E-05 -0.24883E-04 1600 0.216E-02 0.232E-02 DAV: 5 -0.134285246580E+04 0.47493E-06 -0.33499E-05 1600 0.974E-03 75 F= -.13610403E+04 E0= -.13610403E+04 d E =-.126241E-02 trial-energy change: -0.001262 1 .order -0.001220 -0.001717 -0.000723 step: 0.6290(harm= 0.7137) dis= 0.00431 next Energy= -1361.040502 (dE=-0.146E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134285122243E+04 0.12438E-02 -0.15371E-01 1408 0.497E-01 0.150E-01 DAV: 2 -0.134285155348E+04 -0.33105E-03 -0.38025E-03 1568 0.750E-02 0.728E-02 DAV: 3 -0.134285153340E+04 0.20077E-04 -0.91251E-05 1696 0.149E-02 0.368E-02 DAV: 4 -0.134285153575E+04 -0.23463E-05 -0.63723E-05 1536 0.113E-02 76 F= -.13610405E+04 E0= -.13610405E+04 d E =-.148540E-02 curvature: -2.12 expect dE=-0.772E-02 dE for cont linesearch -0.290E-06 trial: gam= 0.99825 g(F)= 0.364E-02 g(S)= 0.000E+00 ort =-0.606E-04 (trialstep = 0.405E+00) search vector abs. value= 0.302E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134284947984E+04 0.20536E-02 -0.60056E-01 1408 0.971E-01 0.235E-01 DAV: 2 -0.134285076391E+04 -0.12841E-02 -0.14303E-02 1568 0.145E-01 0.105E-01 DAV: 3 -0.134285069382E+04 0.70095E-04 -0.27730E-04 1760 0.253E-02 0.611E-02 DAV: 4 -0.134285068274E+04 0.11074E-04 -0.20727E-04 1568 0.211E-02 0.195E-02 DAV: 5 -0.134285068404E+04 -0.13033E-05 -0.29733E-05 1568 0.963E-03 77 F= -.13610417E+04 E0= -.13610417E+04 d E =-.116923E-02 trial-energy change: -0.001169 1 .order -0.001118 -0.001448 -0.000787 step: 0.6757(harm= 0.8868) dis= 0.00502 next Energy= -1361.041979 (dE=-0.145E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134284910535E+04 0.15774E-02 -0.26863E-01 1408 0.650E-01 0.158E-01 DAV: 2 -0.134284968278E+04 -0.57743E-03 -0.64088E-03 1600 0.968E-02 0.698E-02 DAV: 3 -0.134284965243E+04 0.30349E-04 -0.11843E-04 1760 0.169E-02 0.405E-02 DAV: 4 -0.134284964923E+04 0.32008E-05 -0.85851E-05 1600 0.139E-02 78 F= -.13610420E+04 E0= -.13610420E+04 d E =-.148812E-02 curvature: -3.03 expect dE=-0.141E-01 dE for cont linesearch -0.320E-06 trial: gam= 1.23736 g(F)= 0.467E-02 g(S)= 0.000E+00 ort = 0.565E-04 (trialstep = 0.271E+00) search vector abs. value= 0.511E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134284825625E+04 0.13962E-02 -0.46221E-01 1408 0.847E-01 0.219E-01 DAV: 2 -0.134284922197E+04 -0.96572E-03 -0.10994E-02 1536 0.126E-01 0.964E-02 DAV: 3 -0.134284916665E+04 0.55322E-04 -0.22594E-04 1664 0.228E-02 0.548E-02 DAV: 4 -0.134284915945E+04 0.72008E-05 -0.15964E-04 1568 0.186E-02 0.172E-02 DAV: 5 -0.134284916199E+04 -0.25454E-05 -0.22061E-05 1536 0.852E-03 79 F= -.13610431E+04 E0= -.13610431E+04 d E =-.112817E-02 trial-energy change: -0.001128 1 .order -0.001063 -0.001287 -0.000839 step: 0.4733(harm= 0.7807) dis= 0.00459 next Energy= -1361.043485 (dE=-0.147E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134284790157E+04 0.12579E-02 -0.25466E-01 1408 0.629E-01 0.165E-01 DAV: 2 -0.134284843997E+04 -0.53839E-03 -0.60889E-03 1568 0.936E-02 0.723E-02 DAV: 3 -0.134284840984E+04 0.30130E-04 -0.11956E-04 1728 0.168E-02 0.408E-02 DAV: 4 -0.134284840719E+04 0.26444E-05 -0.83870E-05 1568 0.136E-02 80 F= -.13610436E+04 E0= -.13610436E+04 d E =-.157471E-02 curvature: -2.68 expect dE=-0.621E-02 dE for cont linesearch -0.373E-04 ZBRENT: extrapolating opt : 0.5491 next Energy= -1361.043625 (dE=-0.161E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134284796581E+04 0.44403E-03 -0.36316E-02 1472 0.237E-01 0.650E-02 DAV: 2 -0.134284804133E+04 -0.75526E-04 -0.88147E-04 1504 0.359E-02 0.291E-02 DAV: 3 -0.134284803797E+04 0.33676E-05 -0.12208E-05 1216 0.690E-03 81 F= -.13610437E+04 E0= -.13610437E+04 d E =-.165672E-02 curvature: -2.29 expect dE=-0.687E-02 dE for cont linesearch -0.268E-04 ZBRENT: increasing intervall opt : 0.7007 next Energy= -1361.043781 (dE=-0.176E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134284688077E+04 0.11606E-02 -0.14239E-01 1408 0.470E-01 0.124E-01 DAV: 2 -0.134284716604E+04 -0.28527E-03 -0.32975E-03 1504 0.692E-02 0.551E-02 DAV: 3 -0.134284715084E+04 0.15200E-04 -0.68352E-05 1632 0.125E-02 0.306E-02 DAV: 4 -0.134284714980E+04 0.10465E-05 -0.39057E-05 1440 0.986E-03 82 F= -.13610437E+04 E0= -.13610437E+04 d E =-.167108E-02 curvature: -9.10 expect dE=-0.494E-01 dE for cont linesearch -0.154E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6179 next Energy= -1361.043702 (dE=-0.168E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134284757886E+04 -0.42802E-03 -0.42655E-02 1472 0.257E-01 0.634E-02 DAV: 2 -0.134284767059E+04 -0.91722E-04 -0.98852E-04 1568 0.378E-02 0.289E-02 DAV: 3 -0.134284766551E+04 0.50789E-05 -0.11383E-05 1280 0.642E-03 83 F= -.13610437E+04 E0= -.13610437E+04 d E =-.169391E-02 curvature: -1.57 expect dE=-0.638E-02 dE for cont linesearch -0.543E-06 trial: gam= 1.02731 g(F)= 0.406E-02 g(S)= 0.000E+00 ort = 0.133E-03 (trialstep = 0.299E+00) search vector abs. value= 0.583E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134284506274E+04 0.26078E-02 -0.63858E-01 1408 0.996E-01 0.244E-01 DAV: 2 -0.134284644128E+04 -0.13785E-02 -0.15328E-02 1568 0.148E-01 0.108E-01 DAV: 3 -0.134284636178E+04 0.79498E-04 -0.28930E-04 1728 0.251E-02 0.629E-02 DAV: 4 -0.134284634164E+04 0.20137E-04 -0.23479E-04 1568 0.227E-02 0.188E-02 DAV: 5 -0.134284634258E+04 -0.93917E-06 -0.37253E-05 1632 0.995E-03 84 F= -.13610445E+04 E0= -.13610445E+04 d E =-.820966E-03 trial-energy change: -0.000821 1 .order -0.000840 -0.001254 -0.000426 step: 0.4524(harm= 0.4524) dis= 0.00485 next Energy= -1361.044661 (dE=-0.949E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134284499636E+04 0.13453E-02 -0.16767E-01 1472 0.510E-01 0.130E-01 DAV: 2 -0.134284535578E+04 -0.35942E-03 -0.40508E-03 1536 0.761E-02 0.559E-02 DAV: 3 -0.134284533657E+04 0.19217E-04 -0.72722E-05 1696 0.133E-02 0.324E-02 DAV: 4 -0.134284533380E+04 0.27623E-05 -0.58123E-05 1472 0.122E-02 85 F= -.13610446E+04 E0= -.13610446E+04 d E =-.914052E-03 curvature: -3.14 expect dE=-0.901E-02 dE for cont linesearch -0.153E-04 trial: gam= 0.69561 g(F)= 0.287E-02 g(S)= 0.000E+00 ort =-0.532E-03 (trialstep = 0.330E+00) search vector abs. value= 0.303E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134284367505E+04 0.16615E-02 -0.37630E-01 1408 0.766E-01 0.183E-01 DAV: 2 -0.134284447765E+04 -0.80260E-03 -0.89323E-03 1536 0.114E-01 0.871E-02 DAV: 3 -0.134284443816E+04 0.39482E-04 -0.17940E-04 1728 0.199E-02 0.504E-02 DAV: 4 -0.134284443460E+04 0.35632E-05 -0.13128E-04 1536 0.166E-02 0.163E-02 DAV: 5 -0.134284443551E+04 -0.91251E-06 -0.16247E-05 1472 0.752E-03 86 F= -.13610453E+04 E0= -.13610453E+04 d E =-.716970E-03 trial-energy change: -0.000717 1 .order -0.000671 -0.000823 -0.000518 step: 0.5518(harm= 0.8902) dis= 0.00452 next Energy= -1361.045532 (dE=-0.906E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134284325742E+04 0.11772E-02 -0.17051E-01 1408 0.515E-01 0.125E-01 DAV: 2 -0.134284362591E+04 -0.36849E-03 -0.40638E-03 1536 0.765E-02 0.591E-02 DAV: 3 -0.134284360910E+04 0.16810E-04 -0.74195E-05 1632 0.133E-02 0.339E-02 DAV: 4 -0.134284360977E+04 -0.66376E-06 -0.52716E-05 1472 0.107E-02 87 F= -.13610456E+04 E0= -.13610456E+04 d E =-.981009E-03 curvature: -3.44 expect dE=-0.925E-02 dE for cont linesearch -0.227E-04 trial: gam= 0.57430 g(F)= 0.269E-02 g(S)= 0.000E+00 ort = 0.448E-03 (trialstep = 0.374E+00) search vector abs. value= 0.132E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134284309370E+04 0.51540E-03 -0.21224E-01 1408 0.590E-01 0.191E-01 DAV: 2 -0.134284355571E+04 -0.46201E-03 -0.54250E-03 1600 0.914E-02 0.838E-02 DAV: 3 -0.134284352034E+04 0.35367E-04 -0.14377E-04 1632 0.182E-02 0.431E-02 DAV: 4 -0.134284351631E+04 0.40381E-05 -0.75488E-05 1632 0.130E-02 88 F= -.13610464E+04 E0= -.13610464E+04 d E =-.761850E-03 trial-energy change: -0.000762 1 .order -0.000686 -0.001104 -0.000269 step: 0.4470(harm= 0.4944) dis= 0.00237 next Energy= -1361.046396 (dE=-0.789E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134284338623E+04 0.13411E-03 -0.81869E-03 1600 0.116E-01 0.409E-02 DAV: 2 -0.134284340459E+04 -0.18356E-04 -0.21746E-04 1632 0.185E-02 0.192E-02 DAV: 3 -0.134284340387E+04 0.71485E-06 0.15198E-07 1056 0.418E-03 89 F= -.13610464E+04 E0= -.13610464E+04 d E =-.816225E-03 curvature: -0.93 expect dE=-0.149E-02 dE for cont linesearch -0.210E-04 ZBRENT: increasing intervall opt : 0.5928 next Energy= -1361.046478 (dE=-0.870E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134284302169E+04 0.38290E-03 -0.31850E-02 1472 0.229E-01 0.749E-02 DAV: 2 -0.134284308744E+04 -0.65749E-04 -0.79029E-04 1568 0.351E-02 0.330E-02 DAV: 3 -0.134284308271E+04 0.47362E-05 -0.16637E-05 1440 0.711E-03 90 F= -.13610464E+04 E0= -.13610464E+04 d E =-.828715E-03 curvature: -2.41 expect dE=-0.785E-02 dE for cont linesearch -0.252E-04 trial: gam= 1.62691 g(F)= 0.326E-02 g(S)= 0.000E+00 ort =-0.371E-03 (trialstep = 0.149E+00) search vector abs. value= 0.370E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134284261467E+04 0.47278E-03 -0.91559E-02 1472 0.381E-01 0.891E-02 DAV: 2 -0.134284279813E+04 -0.18347E-03 -0.20990E-03 1536 0.555E-02 0.401E-02 DAV: 3 -0.134284278943E+04 0.87011E-05 -0.41458E-05 1536 0.991E-03 91 F= -.13610468E+04 E0= -.13610468E+04 d E =-.350079E-03 trial-energy change: -0.000350 1 .order -0.000337 -0.000395 -0.000278 step: 0.5045(harm= 0.5045) dis= 0.00468 next Energy= -1361.047105 (dE=-0.669E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134284064626E+04 0.21519E-02 -0.52026E-01 1408 0.909E-01 0.211E-01 DAV: 2 -0.134284170082E+04 -0.10546E-02 -0.11993E-02 1536 0.132E-01 0.949E-02 DAV: 3 -0.134284164686E+04 0.53961E-04 -0.26928E-04 1760 0.236E-02 0.578E-02 DAV: 4 -0.134284163687E+04 0.99916E-05 -0.18806E-04 1568 0.205E-02 0.185E-02 DAV: 5 -0.134284163837E+04 -0.15018E-05 -0.27733E-05 1568 0.929E-03 92 F= -.13610472E+04 E0= -.13610472E+04 d E =-.732791E-03 curvature: -3.52 expect dE=-0.170E-01 dE for cont linesearch -0.448E-05 trial: gam= 0.69017 g(F)= 0.483E-02 g(S)= 0.000E+00 ort = 0.217E-03 (trialstep = 0.220E+00) search vector abs. value= 0.228E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134284130828E+04 0.32859E-03 -0.13126E-01 1408 0.469E-01 0.148E-01 DAV: 2 -0.134284159493E+04 -0.28665E-03 -0.33414E-03 1568 0.719E-02 0.692E-02 DAV: 3 -0.134284157040E+04 0.24534E-04 -0.80285E-05 1632 0.141E-02 0.358E-02 DAV: 4 -0.134284156992E+04 0.48104E-06 -0.43486E-05 1568 0.102E-02 93 F= -.13610480E+04 E0= -.13610480E+04 d E =-.790999E-03 trial-energy change: -0.000791 1 .order -0.000763 -0.001096 -0.000430 step: 0.3624(harm= 0.3624) dis= 0.00257 next Energy= -1361.048071 (dE=-0.902E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134284109244E+04 0.47796E-03 -0.55060E-02 1536 0.304E-01 0.987E-02 DAV: 2 -0.134284121190E+04 -0.11946E-03 -0.14000E-03 1568 0.465E-02 0.470E-02 DAV: 3 -0.134284120192E+04 0.99772E-05 -0.30811E-05 1536 0.931E-03 94 F= -.13610481E+04 E0= -.13610481E+04 d E =-.977883E-03 curvature: -0.83 expect dE=-0.145E-02 dE for cont linesearch -0.495E-05 ZBRENT: extrapolating opt : 0.3955 next Energy= -1361.048153 (dE=-0.984E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134284107646E+04 0.13544E-03 -0.27844E-03 1600 0.683E-02 0.262E-02 DAV: 2 -0.134284108136E+04 -0.49082E-05 -0.53382E-05 1600 0.992E-03 95 F= -.13610482E+04 E0= -.13610482E+04 d E =-.986583E-03 curvature: -1.02 expect dE=-0.222E-02 dE for cont linesearch -0.184E-07 trial: gam= 0.52108 g(F)= 0.217E-02 g(S)= 0.000E+00 ort =-0.203E-04 (trialstep = 0.255E+00) search vector abs. value= 0.833E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.134284094125E+04 0.13520E-03 -0.57183E-02 1472 0.313E-01 0.134E-01 DAV: 2 -0.134284106691E+04 -0.12566E-03 -0.15602E-03 1568 0.500E-02 0.641E-02 DAV: 3 -0.134284105452E+04 0.12387E-04 -0.54442E-05 1600 0.114E-02 0.321E-02 DAV: 4 -0.134284105457E+04 -0.49840E-07 -0.21565E-05 1440 0.709E-03 96 F= -.13610485E+04 E0= -.13610485E+04 d E =-.390167E-03 trial-energy change: -0.000390 1 .order -0.000375 -0.000552 -0.000199 step: 0.3991(harm= 0.3991) dis= 0.00171 next Energy= -1361.048587 (dE=-0.431E-03) reached required accuracy - stopping structural energy minimisation