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 192 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 0.688210406421E+04 0.68821E+04 -0.29849E+05 1856 0.148E+03 DAV: 2 0.299696685200E+03 -0.65824E+04 -0.62386E+04 2656 0.302E+02 DAV: 3 -0.107883587713E+04 -0.13785E+04 -0.13721E+04 2176 0.144E+02 DAV: 4 -0.111587141728E+04 -0.37036E+02 -0.36908E+02 2176 0.281E+01 DAV: 5 -0.111671093372E+04 -0.83952E+00 -0.83787E+00 2432 0.376E+00 0.130E+02 DAV: 6 -0.996430251455E+03 0.12028E+03 -0.46420E+02 2240 0.303E+01 0.699E+01 DAV: 7 -0.990850041058E+03 0.55802E+01 -0.25835E+01 2336 0.803E+00 0.206E+01 DAV: 8 -0.988263771158E+03 0.25863E+01 -0.31278E+00 2240 0.399E+00 0.613E+00 DAV: 9 -0.988369528129E+03 -0.10576E+00 -0.11503E+01 2368 0.244E+00 0.518E+00 DAV: 10 -0.988088177147E+03 0.28135E+00 -0.34543E+00 2368 0.146E+00 0.328E+00 DAV: 11 -0.987712631995E+03 0.37555E+00 -0.33278E-01 2496 0.100E+00 0.391E+00 DAV: 12 -0.987676918694E+03 0.35713E-01 -0.14462E+00 2240 0.524E-01 0.218E+00 DAV: 13 -0.987849412361E+03 -0.17249E+00 -0.16714E-01 2336 0.934E-01 0.129E+01 DAV: 14 -0.987466035859E+03 0.38338E+00 -0.92279E-01 2528 0.717E-01 0.160E+00 DAV: 15 -0.987518169977E+03 -0.52134E-01 -0.79056E-02 2176 0.616E-01 0.614E+00 DAV: 16 -0.987421984924E+03 0.96185E-01 -0.23346E-01 2304 0.394E-01 0.171E+00 DAV: 17 -0.987426222149E+03 -0.42372E-02 -0.18296E-01 2272 0.306E-01 0.242E+00 DAV: 18 -0.987428971085E+03 -0.27489E-02 -0.73421E-01 2336 0.399E-01 0.189E+00 DAV: 19 -0.987421181134E+03 0.77900E-02 -0.86191E-02 2112 0.237E-01 0.258E+00 DAV: 20 -0.987409661011E+03 0.11520E-01 -0.19258E-01 2528 0.169E-01 0.152E+00 DAV: 21 -0.987505143866E+03 -0.95483E-01 -0.31458E-01 2464 0.292E-01 0.687E+00 DAV: 22 -0.987428498448E+03 0.76645E-01 -0.12625E-01 2144 0.191E-01 0.220E+00 DAV: 23 -0.987432917964E+03 -0.44195E-02 -0.18618E-01 2272 0.208E-01 0.126E+00 DAV: 24 -0.987438311398E+03 -0.53934E-02 -0.95434E-03 2208 0.106E-01 0.992E-01 DAV: 25 -0.987440797981E+03 -0.24866E-02 -0.20152E-02 2048 0.713E-02 0.333E-01 DAV: 26 -0.987447113423E+03 -0.63154E-02 -0.44586E-03 2208 0.603E-02 0.104E+00 DAV: 27 -0.987447015835E+03 0.97588E-04 -0.19881E-02 2304 0.546E-02 0.562E-01 DAV: 28 -0.987448623575E+03 -0.16077E-02 -0.10366E-02 2112 0.416E-02 0.453E-01 DAV: 29 -0.987450644697E+03 -0.20211E-02 -0.11820E-03 1984 0.272E-02 0.954E-02 DAV: 30 -0.987453113716E+03 -0.24690E-02 -0.73352E-04 1920 0.223E-02 0.205E-01 DAV: 31 -0.987453956668E+03 -0.84295E-03 -0.10276E-03 2176 0.154E-02 0.129E-01 DAV: 32 -0.987454503839E+03 -0.54717E-03 -0.12282E-04 1760 0.957E-03 0.126E-01 DAV: 33 -0.987454953528E+03 -0.44969E-03 -0.15882E-04 1760 0.971E-03 0.893E-02 DAV: 34 -0.987455205346E+03 -0.25182E-03 -0.17088E-05 1504 0.505E-03 0.408E-02 DAV: 35 -0.987455403581E+03 -0.19824E-03 -0.17147E-05 1504 0.405E-03 0.372E-02 DAV: 36 -0.987455506957E+03 -0.10338E-03 -0.12707E-05 1472 0.294E-03 0.229E-02 DAV: 37 -0.987455570030E+03 -0.63074E-04 -0.14727E-06 1344 0.173E-03 0.182E-02 DAV: 38 -0.987455623779E+03 -0.53749E-04 -0.11287E-05 1408 0.178E-03 0.201E-02 DAV: 39 -0.987455637221E+03 -0.13442E-04 0.53007E-07 1408 0.106E-03 0.969E-03 DAV: 40 -0.987455648116E+03 -0.10895E-04 0.13937E-06 1376 0.653E-04 0.287E-03 DAV: 41 -0.987455656342E+03 -0.82257E-05 0.17728E-06 1376 0.566E-04 1 F= -.99583716E+03 E0= -.99580129E+03 d E =-.995837E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.978E+01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.978E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.976272779709E+03 0.11183E+02 -0.15112E+03 1856 0.654E+01 0.354E+01 DAV: 2 -0.980699364484E+03 -0.44266E+01 -0.60781E+01 2304 0.119E+01 0.132E+01 DAV: 3 -0.980273154056E+03 0.42621E+00 -0.12620E+01 2272 0.385E+00 0.972E+00 DAV: 4 -0.979702741751E+03 0.57041E+00 -0.17758E+00 2368 0.246E+00 0.741E+00 DAV: 5 -0.980578598877E+03 -0.87586E+00 -0.12485E+01 2336 0.236E+00 0.132E+01 DAV: 6 -0.979690833979E+03 0.88776E+00 -0.10789E+00 2368 0.189E+00 0.287E+00 DAV: 7 -0.979556510624E+03 0.13432E+00 -0.32178E-01 2112 0.104E+00 0.152E+00 DAV: 8 -0.979468596978E+03 0.87914E-01 -0.14704E-01 2144 0.762E-01 0.952E-01 DAV: 9 -0.979426941449E+03 0.41656E-01 -0.37351E-02 2240 0.463E-01 0.562E-01 DAV: 10 -0.979421795796E+03 0.51457E-02 -0.27965E-02 2112 0.234E-01 0.667E-01 DAV: 11 -0.979513455599E+03 -0.91660E-01 -0.20496E-02 2432 0.514E-01 0.891E+00 DAV: 12 -0.979418043468E+03 0.95412E-01 -0.26493E-01 2592 0.405E-01 0.188E+00 DAV: 13 -0.979419011982E+03 -0.96851E-03 -0.84620E-02 2240 0.224E-01 0.787E-01 DAV: 14 -0.979413916648E+03 0.50953E-02 -0.36170E-03 2144 0.170E-01 0.679E-01 DAV: 15 -0.979416021197E+03 -0.21045E-02 -0.66492E-03 2048 0.119E-01 0.704E-01 DAV: 16 -0.979414014007E+03 0.20072E-02 -0.77732E-04 2016 0.106E-01 0.563E-01 DAV: 17 -0.979411217093E+03 0.27969E-02 -0.12759E-03 2560 0.119E-01 0.614E-01 DAV: 18 -0.979407863204E+03 0.33539E-02 -0.26473E-03 2336 0.119E-01 0.242E-01 DAV: 19 -0.979408385483E+03 -0.52228E-03 -0.72489E-04 2176 0.472E-02 0.230E-01 DAV: 20 -0.979408597383E+03 -0.21190E-03 -0.66839E-04 2176 0.307E-02 0.238E-01 DAV: 21 -0.979408862121E+03 -0.26474E-03 -0.15112E-04 2432 0.245E-02 0.969E-02 DAV: 22 -0.979409095553E+03 -0.23343E-03 -0.68978E-05 1984 0.150E-02 0.127E-02 DAV: 23 -0.979409355045E+03 -0.25949E-03 -0.23011E-05 1696 0.103E-02 0.586E-02 DAV: 24 -0.979409549602E+03 -0.19456E-03 -0.16841E-05 1760 0.730E-03 0.567E-02 DAV: 25 -0.979409635751E+03 -0.86150E-04 -0.34751E-06 1504 0.355E-03 0.463E-02 DAV: 26 -0.979409721317E+03 -0.85566E-04 -0.71617E-06 1504 0.417E-03 0.180E-02 DAV: 27 -0.979409762996E+03 -0.41679E-04 -0.32760E-06 1600 0.336E-03 0.553E-03 DAV: 28 -0.979409789286E+03 -0.26290E-04 0.11588E-06 1440 0.195E-03 0.126E-02 DAV: 29 -0.979409821388E+03 -0.32101E-04 0.69298E-07 1344 0.163E-03 0.196E-02 DAV: 30 -0.979409824963E+03 -0.35753E-05 0.17798E-06 1472 0.127E-03 2 F= -.98778214E+03 E0= -.98776855E+03 d E =0.805503E+01 trial-energy change: 8.055027 1 .order 8.524472 -9.779131 26.828076 step: 0.2827(harm= 0.2671) dis= 0.03473 next Energy= -997.230253 (dE=-0.139E+01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.988331064188E+03 -0.89212E+01 -0.77620E+02 1792 0.469E+01 0.281E+01 DAV: 2 -0.995414634729E+03 -0.70836E+01 -0.88532E+01 2400 0.131E+01 0.153E+01 DAV: 3 -0.990873142048E+03 0.45415E+01 -0.11761E+01 2464 0.574E+00 0.907E+00 DAV: 4 -0.989445077459E+03 0.14281E+01 -0.43834E+00 2176 0.382E+00 0.521E+00 DAV: 5 -0.989027062525E+03 0.41801E+00 -0.77270E-01 2112 0.190E+00 0.701E+00 DAV: 6 -0.988980745585E+03 0.46317E-01 -0.19220E-01 2048 0.744E-01 0.349E+00 DAV: 7 -0.989442681179E+03 -0.46194E+00 -0.16991E-01 2304 0.105E+00 0.129E+01 DAV: 8 -0.989409552810E+03 0.33128E-01 -0.43616E-02 2112 0.296E-01 0.129E+01 DAV: 9 -0.990380200024E+03 -0.97065E+00 -0.22052E-01 2304 0.702E-01 0.148E+01 DAV: 10 -0.990411696847E+03 -0.31497E-01 -0.27399E-02 2112 0.219E-01 0.150E+01 DAV: 11 -0.990485812548E+03 -0.74116E-01 -0.33905E-02 2240 0.394E-01 0.142E+01 DAV: 12 -0.990702653157E+03 -0.21684E+00 -0.15651E-01 2240 0.464E-01 0.145E+01 DAV: 13 -0.991300669935E+03 -0.59802E+00 -0.13888E-01 2112 0.704E-01 0.152E+01 DAV: 14 -0.991490094768E+03 -0.18942E+00 -0.45854E-02 2208 0.346E-01 0.156E+01 DAV: 15 -0.991822722328E+03 -0.33263E+00 -0.30988E-02 1984 0.344E-01 0.157E+01 DAV: 16 -0.991826090352E+03 -0.33680E-02 -0.59711E-03 2208 0.114E-01 0.158E+01 DAV: 17 -0.991850186826E+03 -0.24096E-01 -0.16140E-03 2144 0.749E-02 0.159E+01 DAV: 18 -0.991879733290E+03 -0.29546E-01 -0.32359E-03 2048 0.974E-02 0.162E+01 DAV: 19 -0.991495902459E+03 0.38383E+00 -0.44146E-02 1952 0.376E-01 0.158E+01 DAV: 20 -0.989088319722E+03 0.24076E+01 -0.21549E+00 2080 0.257E+00 0.103E+01 DAV: 21 -0.988984043383E+03 0.10428E+00 -0.83140E-01 2144 0.846E-01 0.815E+00 DAV: 22 -0.989546231999E+03 -0.56219E+00 -0.50734E+00 2208 0.267E+00 0.883E+00 DAV: 23 -0.989811781067E+03 -0.26555E+00 -0.51605E-01 2176 0.115E+00 0.100E+01 DAV: 24 -0.989582018419E+03 0.22976E+00 -0.86255E-02 2080 0.583E-01 0.872E+00 DAV: 25 -0.989182611035E+03 0.39941E+00 -0.42543E-01 2112 0.120E+00 0.587E+00 DAV: 26 -0.989211846809E+03 -0.29236E-01 -0.45490E-02 2176 0.396E-01 0.578E+00 DAV: 27 -0.989075774042E+03 0.13607E+00 -0.11061E-01 2080 0.650E-01 0.507E+00 DAV: 28 -0.989087006914E+03 -0.11233E-01 -0.30749E-02 2112 0.209E-01 0.599E+00 DAV: 29 -0.989086840808E+03 0.16611E-03 -0.57030E-03 2176 0.740E-02 0.512E+00 DAV: 30 -0.989085683043E+03 0.11578E-02 -0.72064E-04 2176 0.390E-02 0.516E+00 DAV: 31 -0.989068863377E+03 0.16820E-01 -0.52269E-02 2048 0.353E-01 0.547E+00 DAV: 32 -0.989031334248E+03 0.37529E-01 -0.10462E-02 2112 0.166E-01 0.376E+00 DAV: 33 -0.988977256677E+03 0.54078E-01 -0.30831E-02 2048 0.269E-01 0.237E+00 DAV: 34 -0.988944022460E+03 0.33234E-01 -0.23271E-02 2144 0.281E-01 0.223E+00 DAV: 35 -0.988934318109E+03 0.97044E-02 -0.37300E-03 2176 0.959E-02 0.209E+00 DAV: 36 -0.988927647257E+03 0.66709E-02 -0.64228E-04 2176 0.574E-02 0.196E+00 DAV: 37 -0.988909450532E+03 0.18197E-01 -0.17127E-03 2432 0.938E-02 0.184E+00 DAV: 38 -0.988893134507E+03 0.16316E-01 -0.14952E-02 2240 0.243E-01 0.309E+00 DAV: 39 -0.988894417067E+03 -0.12826E-02 -0.52533E-03 1984 0.114E-01 0.377E+00 DAV: 40 -0.988886512777E+03 0.79043E-02 -0.27948E-03 2528 0.117E-01 0.435E+00 DAV: 41 -0.988886778168E+03 -0.26539E-03 -0.53436E-04 2080 0.332E-02 0.430E+00 DAV: 42 -0.988888260194E+03 -0.14820E-02 -0.11298E-03 1984 0.580E-02 0.412E+00 DAV: 43 -0.988897694154E+03 -0.94340E-02 -0.11166E-03 2272 0.617E-02 0.526E+00 DAV: 44 -0.988883798551E+03 0.13896E-01 -0.10976E-03 2016 0.300E-02 0.448E+00 DAV: 45 -0.988862148892E+03 0.21650E-01 -0.19716E-03 1984 0.754E-02 0.316E+00 DAV: 46 -0.988849564157E+03 0.12585E-01 -0.41708E-03 2528 0.126E-01 0.317E+00 DAV: 47 -0.988841259673E+03 0.83045E-02 -0.94372E-03 2048 0.989E-02 0.278E+00 DAV: 48 -0.988835222852E+03 0.60368E-02 -0.26526E-03 2176 0.540E-02 0.213E+00 DAV: 49 -0.988835558716E+03 -0.33586E-03 -0.27373E-03 2112 0.530E-02 0.201E+00 DAV: 50 -0.988832685998E+03 0.28727E-02 -0.25337E-02 2176 0.694E-02 0.172E+00 DAV: 51 -0.988829948674E+03 0.27373E-02 -0.13467E-03 2304 0.475E-02 0.153E+00 DAV: 52 -0.988833601106E+03 -0.36524E-02 -0.54831E-02 2272 0.871E-02 0.182E+00 DAV: 53 -0.988830926645E+03 0.26745E-02 -0.31815E-02 2464 0.967E-02 0.181E+00 DAV: 54 -0.988828363515E+03 0.25631E-02 -0.18913E-03 1984 0.323E-02 0.144E+00 DAV: 55 -0.988829329520E+03 -0.96601E-03 -0.50777E-04 2112 0.160E-02 0.156E+00 DAV: 56 -0.988830201157E+03 -0.87164E-03 -0.25776E-03 2592 0.351E-02 0.176E+00 DAV: 57 -0.988844096113E+03 -0.13895E-01 -0.15994E-01 2016 0.141E-01 0.252E+00 DAV: 58 -0.988842238715E+03 0.18574E-02 -0.64448E-03 1984 0.629E-02 0.274E+00 DAV: 59 -0.988836658441E+03 0.55803E-02 -0.54766E-04 2048 0.342E-02 0.240E+00 DAV: 60 -0.988839479483E+03 -0.28210E-02 -0.13412E-01 2624 0.116E-01 ----------------------------------------------------------------------------- | | | 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 !!! | | | | The electronic self-consistency was not achieved in the given | | number of steps (NELM). The forces and other quantities evaluated | | might not be reliable so examine the results carefully. If you find | | spurious results, we suggest increasing NELM, if you were close to | | convergence or switching to a different ALGO or adjusting the | | density mixing parameters otherwise. | | | ----------------------------------------------------------------------------- 3 F= -.99721752E+03 E0= -.99716546E+03 d E =-.138036E+01 curvature: -0.13 expect dE=-0.340E+00 dE for cont linesearch -0.329E-02 trial: gam= 0.31086 g(F)= 0.255E+01 g(S)= 0.000E+00 ort =-0.491E+00 (trialstep = 0.857E+00) search vector abs. value= 0.319E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.989556819428E+03 -0.72016E+00 -0.32995E+02 1792 0.296E+01 0.148E+01 DAV: 2 -0.994630617208E+03 -0.50738E+01 -0.29950E+01 2496 0.869E+00 0.151E+01 DAV: 3 -0.991620634534E+03 0.30100E+01 -0.13478E+01 2304 0.470E+00 0.838E+00 DAV: 4 -0.990422437931E+03 0.11982E+01 -0.26709E+00 2272 0.265E+00 0.530E+00 DAV: 5 -0.989731664362E+03 0.69077E+00 -0.12977E+00 2176 0.224E+00 0.641E+00 DAV: 6 -0.989621815344E+03 0.10985E+00 -0.45867E-01 2144 0.122E+00 0.269E+00 DAV: 7 -0.989401211894E+03 0.22060E+00 -0.37601E-01 2400 0.139E+00 0.216E+00 DAV: 8 -0.989811968071E+03 -0.41076E+00 -0.23131E-01 2336 0.112E+00 0.113E+01 DAV: 9 -0.989286681619E+03 0.52529E+00 -0.87370E-02 2112 0.627E-01 0.141E+00 DAV: 10 -0.989278388649E+03 0.82930E-02 -0.37126E-02 2016 0.279E-01 0.143E+00 DAV: 11 -0.989241292451E+03 0.37096E-01 -0.79156E-03 2144 0.237E-01 0.107E+00 DAV: 12 -0.989221235492E+03 0.20057E-01 -0.63107E-03 2336 0.207E-01 0.117E+00 DAV: 13 -0.989198463354E+03 0.22772E-01 -0.11597E-02 2368 0.241E-01 0.808E-01 DAV: 14 -0.989187057249E+03 0.11406E-01 -0.50242E-03 2144 0.147E-01 0.629E-01 DAV: 15 -0.989186051188E+03 0.10061E-02 -0.99722E-04 2304 0.464E-02 0.563E-01 DAV: 16 -0.989184972531E+03 0.10787E-02 -0.68536E-05 2144 0.212E-02 0.443E-01 DAV: 17 -0.989183001483E+03 0.19710E-02 -0.35442E-04 2336 0.633E-02 0.462E-01 DAV: 18 -0.989183332810E+03 -0.33133E-03 -0.15697E-02 2336 0.810E-02 0.563E-01 DAV: 19 -0.989183878264E+03 -0.54545E-03 -0.11067E-03 2176 0.446E-02 0.575E-01 DAV: 20 -0.989183259062E+03 0.61920E-03 -0.23459E-03 2112 0.396E-02 0.375E-01 DAV: 21 -0.989184945267E+03 -0.16862E-02 -0.28649E-03 2336 0.482E-02 0.750E-01 DAV: 22 -0.989185973970E+03 -0.10287E-02 -0.21213E-04 2112 0.267E-02 0.749E-01 DAV: 23 -0.989185973039E+03 0.93106E-06 -0.16423E-05 2080 0.635E-03 4 F= -.99758846E+03 E0= -.99757188E+03 d E =-.370938E+00 trial-energy change: -0.370938 1 .order -0.596352 -2.052811 0.860107 step: 0.5076(harm= 0.6036) dis= 0.03628 next Energy= -997.778884 (dE=-0.561E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.989337704057E+03 -0.15173E+00 -0.55737E+01 1792 0.121E+01 0.481E+00 DAV: 2 -0.990708669053E+03 -0.13710E+01 -0.21689E+01 2208 0.342E+00 0.119E+01 DAV: 3 -0.990010006065E+03 0.69866E+00 -0.97009E-01 2304 0.172E+00 0.427E+00 DAV: 4 -0.989631649906E+03 0.37836E+00 -0.52118E-01 2144 0.110E+00 0.279E+00 DAV: 5 -0.989407575909E+03 0.22407E+00 -0.30419E-01 2016 0.978E-01 0.147E+00 DAV: 6 -0.989662312697E+03 -0.25474E+00 -0.12124E-01 2240 0.757E-01 0.119E+01 DAV: 7 -0.989363568677E+03 0.29874E+00 -0.15073E-01 2016 0.536E-01 0.125E+00 DAV: 8 -0.989391326780E+03 -0.27758E-01 -0.19609E-02 2144 0.208E-01 0.148E+00 DAV: 9 -0.989397067127E+03 -0.57403E-02 -0.29202E-03 2016 0.104E-01 0.146E+00 DAV: 10 -0.989405113631E+03 -0.80465E-02 -0.12772E-03 2112 0.670E-02 0.153E+00 DAV: 11 -0.989401126249E+03 0.39874E-02 -0.23968E-04 2080 0.326E-02 0.151E+00 DAV: 12 -0.989387076185E+03 0.14050E-01 -0.50472E-04 2464 0.685E-02 0.140E+00 DAV: 13 -0.989386075011E+03 0.10012E-02 -0.21476E-04 2144 0.188E-02 0.138E+00 DAV: 14 -0.989387202265E+03 -0.11273E-02 -0.12066E-05 1760 0.919E-03 0.140E+00 DAV: 15 -0.989378287362E+03 0.89149E-02 -0.25853E-04 2400 0.492E-02 0.133E+00 DAV: 16 -0.989377142547E+03 0.11448E-02 -0.90913E-05 2176 0.130E-02 0.132E+00 DAV: 17 -0.989377299398E+03 -0.15685E-03 -0.54766E-06 1984 0.373E-03 0.132E+00 DAV: 18 -0.989377690401E+03 -0.39100E-03 0.15265E-06 1408 0.276E-03 0.133E+00 DAV: 19 -0.989360808797E+03 0.16882E-01 -0.90357E-03 2656 0.144E-01 0.801E-01 DAV: 20 -0.989361003996E+03 -0.19520E-03 -0.54399E-04 2112 0.266E-02 0.796E-01 DAV: 21 -0.989360711371E+03 0.29263E-03 -0.17148E-05 1728 0.800E-03 0.775E-01 DAV: 22 -0.989360761978E+03 -0.50607E-04 -0.79775E-06 1664 0.472E-03 0.775E-01 DAV: 23 -0.989361227890E+03 -0.46591E-03 -0.83495E-04 2112 0.529E-02 0.111E+00 DAV: 24 -0.989360742350E+03 0.48554E-03 -0.91949E-05 1984 0.177E-02 0.103E+00 DAV: 25 -0.989360853960E+03 -0.11161E-03 -0.66836E-06 1696 0.455E-03 0.105E+00 DAV: 26 -0.989359256839E+03 0.15971E-02 -0.13872E-04 1888 0.205E-02 0.676E-01 DAV: 27 -0.989359761564E+03 -0.50473E-03 -0.52306E-04 2048 0.332E-02 0.685E-01 DAV: 28 -0.989361238282E+03 -0.14767E-02 -0.27086E-04 2112 0.299E-02 0.104E+00 DAV: 29 -0.989360524129E+03 0.71415E-03 -0.15196E-04 2144 0.204E-02 0.894E-01 DAV: 30 -0.989360011503E+03 0.51263E-03 -0.23593E-04 2048 0.249E-02 0.684E-01 DAV: 31 -0.989360096589E+03 -0.85086E-04 -0.91924E-05 2208 0.146E-02 0.658E-01 DAV: 32 -0.989360438158E+03 -0.34157E-03 -0.12506E-04 2080 0.164E-02 0.677E-01 DAV: 33 -0.989359976955E+03 0.46120E-03 -0.25215E-04 2112 0.242E-02 0.448E-01 DAV: 34 -0.989360456058E+03 -0.47910E-03 -0.17013E-04 2144 0.189E-02 0.487E-01 DAV: 35 -0.989360496476E+03 -0.40419E-04 -0.23350E-06 1536 0.354E-03 0.491E-01 DAV: 36 -0.989360473963E+03 0.22514E-04 0.95519E-07 1472 0.160E-03 0.486E-01 DAV: 37 -0.989360523740E+03 -0.49778E-04 -0.68575E-09 1376 0.218E-03 0.489E-01 DAV: 38 -0.989360122366E+03 0.40137E-03 -0.69954E-05 2016 0.110E-02 0.450E-01 DAV: 39 -0.989359726282E+03 0.39608E-03 -0.11973E-04 2112 0.161E-02 0.416E-01 DAV: 40 -0.989359474306E+03 0.25198E-03 -0.51840E-05 2080 0.105E-02 0.388E-01 DAV: 41 -0.989359187881E+03 0.28642E-03 -0.64046E-05 2080 0.107E-02 0.353E-01 DAV: 42 -0.989358382049E+03 0.80583E-03 -0.95407E-04 2080 0.450E-02 0.194E-01 DAV: 43 -0.989358091115E+03 0.29093E-03 -0.74298E-04 2080 0.313E-02 0.127E-01 DAV: 44 -0.989358028910E+03 0.62205E-04 -0.83984E-05 1984 0.131E-02 0.886E-02 DAV: 45 -0.989357977869E+03 0.51040E-04 -0.13563E-04 2144 0.166E-02 0.626E-02 DAV: 46 -0.989358065104E+03 -0.87235E-04 -0.72121E-04 2016 0.356E-02 0.977E-02 DAV: 47 -0.989358125278E+03 -0.60174E-04 -0.57321E-05 2112 0.116E-02 0.108E-01 DAV: 48 -0.989358097186E+03 0.28092E-04 -0.12757E-04 1696 0.634E-03 0.817E-02 DAV: 49 -0.989358062286E+03 0.34899E-04 -0.96619E-05 2112 0.152E-02 0.447E-02 DAV: 50 -0.989358062674E+03 -0.38798E-06 -0.81394E-06 1632 0.505E-03 5 F= -.99775034E+03 E0= -.99772686E+03 d E =-.532821E+00 curvature: -0.34 expect dE=-0.931E+00 dE for cont linesearch -0.218E-02 trial: gam= 0.93327 g(F)= 0.271E+01 g(S)= 0.000E+00 ort = 0.142E+00 (trialstep = 0.436E+00) search vector abs. value= 0.575E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.990138905363E+03 -0.78084E+00 -0.12049E+02 1792 0.183E+01 0.396E+00 DAV: 2 -0.990539247954E+03 -0.40034E+00 -0.29186E+00 2016 0.284E+00 0.943E+00 DAV: 3 -0.990389274530E+03 0.14997E+00 -0.54587E+00 2272 0.118E+00 0.242E+00 DAV: 4 -0.990343133573E+03 0.46141E-01 -0.76408E-02 2112 0.506E-01 0.180E+00 DAV: 5 -0.990283921946E+03 0.59212E-01 -0.94260E-02 2016 0.593E-01 0.826E-01 DAV: 6 -0.990275524244E+03 0.83977E-02 -0.66877E-02 2016 0.261E-01 0.769E-01 DAV: 7 -0.990267544956E+03 0.79793E-02 -0.41488E-02 2272 0.149E-01 0.716E-01 DAV: 8 -0.990259580079E+03 0.79649E-02 -0.14504E-03 2048 0.105E-01 0.639E-01 DAV: 9 -0.990252059777E+03 0.75203E-02 -0.20442E-02 2240 0.213E-01 0.895E-01 DAV: 10 -0.990249678798E+03 0.23810E-02 -0.24107E-03 2080 0.674E-02 0.416E-01 DAV: 11 -0.990250491810E+03 -0.81301E-03 -0.89877E-03 2048 0.589E-02 0.609E-01 DAV: 12 -0.990249333836E+03 0.11580E-02 -0.15406E-02 2208 0.686E-02 0.211E-01 DAV: 13 -0.990249156973E+03 0.17686E-03 -0.31495E-04 2016 0.381E-02 0.511E-02 DAV: 14 -0.990249323164E+03 -0.16619E-03 -0.19347E-04 2208 0.272E-02 0.138E-01 DAV: 15 -0.990249740575E+03 -0.41741E-03 -0.40071E-03 2080 0.350E-02 0.242E-01 DAV: 16 -0.990249477281E+03 0.26329E-03 -0.15529E-03 2112 0.184E-02 0.645E-02 DAV: 17 -0.990249529472E+03 -0.52191E-04 -0.62322E-05 1696 0.117E-02 0.335E-02 DAV: 18 -0.990249635998E+03 -0.10653E-03 -0.33063E-05 1728 0.128E-02 0.311E-02 DAV: 19 -0.990249706585E+03 -0.70587E-04 -0.15158E-05 1792 0.770E-03 0.872E-03 DAV: 20 -0.990249768753E+03 -0.62169E-04 -0.44814E-06 1536 0.432E-03 0.214E-02 DAV: 21 -0.990249801029E+03 -0.32275E-04 -0.36967E-07 1472 0.224E-03 0.708E-03 DAV: 22 -0.990249826835E+03 -0.25806E-04 0.44872E-07 1472 0.142E-03 0.770E-03 DAV: 23 -0.990249840984E+03 -0.14149E-04 0.18100E-06 1472 0.999E-04 0.282E-03 DAV: 24 -0.990249857575E+03 -0.16591E-04 0.14506E-06 1440 0.105E-03 0.221E-03 DAV: 25 -0.990249862484E+03 -0.49094E-05 0.21222E-06 1504 0.572E-04 6 F= -.99866525E+03 E0= -.99864810E+03 d E =-.914905E+00 trial-energy change: -0.914905 1 .order -0.912543 -1.239732 -0.585354 step: 0.8111(harm= 0.8262) dis= 0.11321 next Energy= -998.918417 (dE=-0.117E+01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.990378498751E+03 -0.12864E+00 -0.88983E+01 1792 0.158E+01 0.329E+00 DAV: 2 -0.990570693201E+03 -0.19219E+00 -0.20898E+00 2016 0.237E+00 0.570E+00 DAV: 3 -0.990557154011E+03 0.13539E-01 -0.20846E-01 2432 0.857E-01 0.182E+00 DAV: 4 -0.990528745620E+03 0.28408E-01 -0.56147E-02 2144 0.416E-01 0.127E+00 DAV: 5 -0.990513247379E+03 0.15498E-01 -0.73360E-02 2144 0.436E-01 0.851E-01 DAV: 6 -0.990498370742E+03 0.14877E-01 -0.18104E-02 2112 0.240E-01 0.606E-01 DAV: 7 -0.990492455672E+03 0.59151E-02 -0.62363E-03 2080 0.142E-01 0.627E-01 DAV: 8 -0.990488791862E+03 0.36638E-02 -0.40454E-03 2368 0.118E-01 0.506E-01 DAV: 9 -0.990482698645E+03 0.60932E-02 -0.72440E-03 2240 0.153E-01 0.352E-01 DAV: 10 -0.990482627000E+03 0.71645E-04 -0.11200E-03 2112 0.606E-02 0.409E-01 DAV: 11 -0.990482278019E+03 0.34898E-03 -0.37010E-04 2112 0.320E-02 0.307E-01 DAV: 12 -0.990481438881E+03 0.83914E-03 -0.66621E-04 2304 0.556E-02 0.276E-01 DAV: 13 -0.990481244064E+03 0.19482E-03 -0.46499E-04 2112 0.329E-02 0.118E-01 DAV: 14 -0.990481284715E+03 -0.40652E-04 -0.10986E-04 1984 0.282E-02 0.124E-01 DAV: 15 -0.990481292376E+03 -0.76601E-05 -0.40301E-05 1952 0.149E-02 7 F= -.99891486E+03 E0= -.99890480E+03 d E =-.116452E+01 curvature: -0.83 expect dE=-0.344E+01 dE for cont linesearch -0.623E-04 trial: gam= 1.38116 g(F)= 0.412E+01 g(S)= 0.000E+00 ort =-0.207E-01 (trialstep = 0.196E+00) search vector abs. value= 0.150E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.991001369060E+03 -0.52008E+00 -0.66106E+01 1792 0.136E+01 0.245E+00 DAV: 2 -0.991117698076E+03 -0.11633E+00 -0.14655E+00 2080 0.193E+00 0.237E+00 DAV: 3 -0.991130929273E+03 -0.13231E-01 -0.10609E+00 2240 0.660E-01 0.118E+00 DAV: 4 -0.991108833932E+03 0.22095E-01 -0.35153E-02 2144 0.344E-01 0.785E-01 DAV: 5 -0.991091337506E+03 0.17496E-01 -0.35915E-02 1984 0.351E-01 0.366E-01 DAV: 6 -0.991088430073E+03 0.29074E-02 -0.11795E-02 2080 0.180E-01 0.236E-01 DAV: 7 -0.991088334572E+03 0.95502E-04 -0.19446E-03 2080 0.743E-02 0.183E-01 DAV: 8 -0.991088132272E+03 0.20230E-03 -0.38143E-04 2144 0.318E-02 0.894E-02 DAV: 9 -0.991088459078E+03 -0.32681E-03 -0.28661E-04 2048 0.605E-02 0.223E-01 DAV: 10 -0.991088363894E+03 0.95184E-04 -0.41783E-04 2240 0.370E-02 0.877E-02 DAV: 11 -0.991088454325E+03 -0.90431E-04 -0.91900E-05 2144 0.263E-02 0.531E-02 DAV: 12 -0.991088685705E+03 -0.23138E-03 -0.54108E-05 2048 0.182E-02 0.167E-02 DAV: 13 -0.991088913417E+03 -0.22771E-03 -0.38502E-05 2080 0.171E-02 0.234E-02 DAV: 14 -0.991089059488E+03 -0.14607E-03 -0.20802E-05 2048 0.104E-02 0.664E-03 DAV: 15 -0.991089149222E+03 -0.89734E-04 -0.18034E-06 1472 0.425E-03 0.855E-03 DAV: 16 -0.991089238064E+03 -0.88842E-04 -0.36744E-06 1568 0.380E-03 0.242E-03 DAV: 17 -0.991089295082E+03 -0.57018E-04 -0.94425E-07 1504 0.275E-03 0.183E-03 DAV: 18 -0.991089320173E+03 -0.25091E-04 0.95654E-07 1440 0.146E-03 0.915E-04 DAV: 19 -0.991089338351E+03 -0.18178E-04 0.15645E-06 1440 0.101E-03 0.699E-04 DAV: 20 -0.991089348450E+03 -0.10099E-04 0.17512E-06 1376 0.873E-04 0.507E-04 DAV: 21 -0.991089352375E+03 -0.39255E-05 0.20996E-06 1408 0.542E-04 8 F= -.99952956E+03 E0= -.99952366E+03 d E =-.614705E+00 trial-energy change: -0.614705 1 .order -0.611525 -0.799867 -0.423182 step: 0.3949(harm= 0.4153) dis= 0.08452 next Energy= -999.748583 (dE=-0.834E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.991209682378E+03 -0.12033E+00 -0.68673E+01 1792 0.139E+01 0.245E+00 DAV: 2 -0.991326327582E+03 -0.11665E+00 -0.14886E+00 2080 0.194E+00 0.118E+00 DAV: 3 -0.991314666759E+03 0.11661E-01 -0.47065E-02 2048 0.430E-01 0.646E-01 DAV: 4 -0.991314785842E+03 -0.11908E-03 -0.20097E-02 2112 0.307E-01 0.974E-01 DAV: 5 -0.991312255889E+03 0.25300E-02 -0.12120E-02 2336 0.206E-01 0.334E-01 DAV: 6 -0.991310954921E+03 0.13010E-02 -0.37557E-03 2112 0.122E-01 0.202E-01 DAV: 7 -0.991310584328E+03 0.37059E-03 -0.14787E-03 2112 0.739E-02 0.939E-02 DAV: 8 -0.991310667810E+03 -0.83482E-04 -0.29005E-04 2176 0.345E-02 0.506E-02 DAV: 9 -0.991311042782E+03 -0.37497E-03 -0.11158E-04 2080 0.353E-02 0.573E-02 DAV: 10 -0.991311406758E+03 -0.36398E-03 -0.16646E-04 2048 0.310E-02 0.201E-02 DAV: 11 -0.991311746102E+03 -0.33934E-03 -0.10838E-04 2112 0.248E-02 0.124E-02 DAV: 12 -0.991311987376E+03 -0.24127E-03 -0.32999E-05 2080 0.131E-02 0.121E-02 DAV: 13 -0.991312158734E+03 -0.17136E-03 -0.87232E-06 1792 0.774E-03 0.110E-02 DAV: 14 -0.991312327771E+03 -0.16904E-03 -0.14218E-05 1920 0.688E-03 0.451E-03 DAV: 15 -0.991312409620E+03 -0.81849E-04 -0.33856E-06 1536 0.430E-03 0.335E-03 DAV: 16 -0.991312452140E+03 -0.42521E-04 0.58294E-08 1440 0.193E-03 0.269E-03 DAV: 17 -0.991312476309E+03 -0.24168E-04 0.12344E-06 1440 0.150E-03 0.128E-03 DAV: 18 -0.991312502604E+03 -0.26296E-04 0.62385E-07 1408 0.154E-03 0.179E-03 DAV: 19 -0.991312506316E+03 -0.37115E-05 0.19341E-06 1504 0.842E-04 9 F= -.99975702E+03 E0= -.99975381E+03 d E =-.842163E+00 curvature: -0.76 expect dE=-0.180E+01 dE for cont linesearch -0.504E-03 trial: gam= 0.41872 g(F)= 0.238E+01 g(S)= 0.000E+00 ort = 0.100E+00 (trialstep = 0.235E+00) search vector abs. value= 0.510E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.991709774937E+03 -0.39727E+00 -0.43301E+01 1792 0.109E+01 0.275E+00 DAV: 2 -0.991781867268E+03 -0.72092E-01 -0.99418E-01 2112 0.155E+00 0.154E+00 DAV: 3 -0.991772049088E+03 0.98182E-02 -0.40168E-02 2048 0.372E-01 0.780E-01 DAV: 4 -0.991770694536E+03 0.13546E-02 -0.21431E-02 2048 0.271E-01 0.447E-01 DAV: 5 -0.991770147267E+03 0.54727E-03 -0.70821E-03 2336 0.158E-01 0.235E-01 DAV: 6 -0.991769454606E+03 0.69266E-03 -0.24052E-03 2176 0.855E-02 0.110E-01 DAV: 7 -0.991769399666E+03 0.54941E-04 -0.63483E-04 2080 0.419E-02 0.548E-02 DAV: 8 -0.991769487056E+03 -0.87390E-04 -0.99204E-05 2048 0.194E-02 0.292E-02 DAV: 9 -0.991769609495E+03 -0.12244E-03 -0.28978E-05 2016 0.137E-02 0.158E-02 DAV: 10 -0.991769740891E+03 -0.13140E-03 -0.17382E-05 1824 0.107E-02 0.938E-03 DAV: 11 -0.991769889932E+03 -0.14904E-03 -0.15858E-05 1760 0.114E-02 0.496E-03 DAV: 12 -0.991769971436E+03 -0.81504E-04 -0.91548E-06 1664 0.666E-03 0.468E-03 DAV: 13 -0.991770027766E+03 -0.56330E-04 -0.54003E-07 1440 0.352E-03 0.318E-03 DAV: 14 -0.991770093037E+03 -0.65271E-04 -0.26268E-06 1504 0.378E-03 0.123E-03 DAV: 15 -0.991770118359E+03 -0.25322E-04 0.22050E-07 1472 0.219E-03 0.113E-03 DAV: 16 -0.991770129055E+03 -0.10696E-04 0.16912E-06 1440 0.987E-04 0.922E-04 DAV: 17 -0.991770141248E+03 -0.12193E-04 0.17637E-06 1376 0.945E-04 0.456E-04 DAV: 18 -0.991770148011E+03 -0.67627E-05 0.19338E-06 1440 0.812E-04 10 F= -.10002099E+04 E0= -.10002080E+04 d E =-.452874E+00 trial-energy change: -0.452874 1 .order -0.453524 -0.569079 -0.337968 step: 0.5797(harm= 0.5797) dis= 0.04551 next Energy= -1000.457663 (dE=-0.701E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.991902935600E+03 -0.13279E+00 -0.92614E+01 1792 0.159E+01 0.413E+00 DAV: 2 -0.992058996892E+03 -0.15606E+00 -0.21316E+00 2112 0.226E+00 0.225E+00 DAV: 3 -0.992038056176E+03 0.20941E-01 -0.77344E-02 2112 0.531E-01 0.112E+00 DAV: 4 -0.992034081528E+03 0.39746E-02 -0.48277E-02 2080 0.389E-01 0.334E-01 DAV: 5 -0.992033502723E+03 0.57881E-03 -0.89746E-03 2304 0.183E-01 0.165E-01 DAV: 6 -0.992033653628E+03 -0.15090E-03 -0.19075E-03 2048 0.717E-02 0.882E-02 DAV: 7 -0.992033791946E+03 -0.13832E-03 -0.17133E-04 2176 0.328E-02 0.495E-02 DAV: 8 -0.992034028074E+03 -0.23613E-03 -0.10523E-04 2048 0.252E-02 0.239E-02 DAV: 9 -0.992034242892E+03 -0.21482E-03 -0.40610E-05 2112 0.149E-02 0.117E-02 DAV: 10 -0.992034419159E+03 -0.17627E-03 -0.12346E-05 1760 0.108E-02 0.808E-03 DAV: 11 -0.992034656950E+03 -0.23779E-03 -0.28650E-05 1984 0.140E-02 0.502E-03 DAV: 12 -0.992034823207E+03 -0.16626E-03 -0.23189E-05 1888 0.116E-02 0.318E-03 DAV: 13 -0.992034884003E+03 -0.60796E-04 -0.50465E-06 1504 0.499E-03 0.349E-03 DAV: 14 -0.992034895896E+03 -0.11893E-04 0.13679E-06 1504 0.150E-03 0.292E-03 DAV: 15 -0.992034944871E+03 -0.48976E-04 -0.54919E-07 1376 0.251E-03 0.187E-03 DAV: 16 -0.992034964232E+03 -0.19361E-04 0.12057E-06 1472 0.146E-03 0.182E-03 DAV: 17 -0.992034976033E+03 -0.11801E-04 0.14691E-06 1376 0.160E-03 0.609E-04 DAV: 18 -0.992034984844E+03 -0.88109E-05 0.19717E-06 1408 0.883E-04 11 F= -.10004672E+04 E0= -.10004671E+04 d E =-.710151E+00 curvature: -0.61 expect dE=-0.133E+01 dE for cont linesearch -0.593E-03 trial: gam= 0.91437 g(F)= 0.217E+01 g(S)= 0.000E+00 ort = 0.703E-01 (trialstep = 0.236E+00) search vector abs. value= 0.656E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.992400418925E+03 -0.36544E+00 -0.47881E+01 1792 0.116E+01 0.218E+00 DAV: 2 -0.992487736223E+03 -0.87317E-01 -0.11341E+00 2144 0.168E+00 0.120E+00 DAV: 3 -0.992478136154E+03 0.96001E-02 -0.34211E-02 2176 0.358E-01 0.650E-01 DAV: 4 -0.992475287877E+03 0.28483E-02 -0.22889E-02 2048 0.275E-01 0.260E-01 DAV: 5 -0.992474860296E+03 0.42758E-03 -0.41446E-03 2240 0.148E-01 0.962E-02 DAV: 6 -0.992474968410E+03 -0.10811E-03 -0.87745E-04 1984 0.565E-02 0.581E-02 DAV: 7 -0.992475055771E+03 -0.87361E-04 -0.82006E-05 2112 0.293E-02 0.306E-02 DAV: 8 -0.992475207300E+03 -0.15153E-03 -0.61788E-05 2016 0.273E-02 0.118E-02 DAV: 9 -0.992475339416E+03 -0.13212E-03 -0.42536E-05 1952 0.188E-02 0.876E-03 DAV: 10 -0.992475435853E+03 -0.96437E-04 -0.68201E-06 1536 0.117E-02 0.620E-03 DAV: 11 -0.992475556866E+03 -0.12101E-03 -0.11650E-05 1696 0.144E-02 0.379E-03 DAV: 12 -0.992475623398E+03 -0.66532E-04 -0.10612E-05 1632 0.957E-03 0.302E-03 DAV: 13 -0.992475657370E+03 -0.33972E-04 -0.32631E-06 1440 0.477E-03 0.245E-03 DAV: 14 -0.992475672108E+03 -0.14739E-04 0.12000E-06 1440 0.222E-03 0.166E-03 DAV: 15 -0.992475697091E+03 -0.24982E-04 0.98978E-07 1376 0.167E-03 0.920E-04 DAV: 16 -0.992475706350E+03 -0.92598E-05 0.18491E-06 1504 0.944E-04 12 F= -.10009036E+04 E0= -.10009036E+04 d E =-.436473E+00 trial-energy change: -0.436473 1 .order -0.436218 -0.528376 -0.344060 step: 0.6775(harm= 0.6775) dis= 0.05382 next Energy= -1001.224519 (dE=-0.757E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.992529732920E+03 -0.54036E-01 -0.16690E+02 1792 0.217E+01 0.419E+00 DAV: 2 -0.992839187519E+03 -0.30945E+00 -0.40220E+00 2144 0.317E+00 0.224E+00 DAV: 3 -0.992807379865E+03 0.31808E-01 -0.12410E-01 2112 0.686E-01 0.119E+00 DAV: 4 -0.992798623577E+03 0.87563E-02 -0.84754E-02 2080 0.523E-01 0.493E-01 DAV: 5 -0.992796995790E+03 0.16278E-02 -0.14999E-02 2272 0.281E-01 0.194E-01 DAV: 6 -0.992797350752E+03 -0.35496E-03 -0.35317E-03 2016 0.115E-01 0.105E-01 DAV: 7 -0.992797542851E+03 -0.19210E-03 -0.38175E-04 2208 0.589E-02 0.584E-02 DAV: 8 -0.992797880230E+03 -0.33738E-03 -0.21387E-04 2016 0.494E-02 0.240E-02 DAV: 9 -0.992798199901E+03 -0.31967E-03 -0.13657E-04 2144 0.349E-02 0.159E-02 DAV: 10 -0.992798471172E+03 -0.27127E-03 -0.38264E-05 1952 0.251E-02 0.108E-02 DAV: 11 -0.992798797241E+03 -0.32607E-03 -0.54197E-05 1984 0.322E-02 0.753E-03 DAV: 12 -0.992798929338E+03 -0.13210E-03 -0.56728E-05 2016 0.151E-02 0.609E-03 DAV: 13 -0.992799000700E+03 -0.71362E-04 -0.31511E-06 1408 0.676E-03 0.471E-03 DAV: 14 -0.992799056550E+03 -0.55850E-04 -0.19696E-06 1504 0.430E-03 0.235E-03 DAV: 15 -0.992799110126E+03 -0.53576E-04 -0.48741E-07 1376 0.288E-03 0.147E-03 DAV: 16 -0.992799132904E+03 -0.22778E-04 0.13754E-06 1472 0.150E-03 0.100E-03 DAV: 17 -0.992799154347E+03 -0.21444E-04 0.15064E-06 1376 0.129E-03 0.548E-04 DAV: 18 -0.992799162254E+03 -0.79068E-05 0.20063E-06 1472 0.820E-04 13 F= -.10012182E+04 E0= -.10012182E+04 d E =-.751067E+00 curvature: -0.99 expect dE=-0.292E+01 dE for cont linesearch -0.272E-03 trial: gam= 1.36517 g(F)= 0.294E+01 g(S)= 0.000E+00 ort =-0.424E-01 (trialstep = 0.141E+00) search vector abs. value= 0.151E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.993097953284E+03 -0.29880E+00 -0.38021E+01 1792 0.102E+01 0.167E+00 DAV: 2 -0.993165489396E+03 -0.67536E-01 -0.86282E-01 2080 0.145E+00 0.891E-01 DAV: 3 -0.993158674347E+03 0.68150E-02 -0.25296E-02 2144 0.308E-01 0.546E-01 DAV: 4 -0.993155999054E+03 0.26753E-02 -0.20701E-02 2080 0.268E-01 0.236E-01 DAV: 5 -0.993155474476E+03 0.52458E-03 -0.40978E-03 2304 0.135E-01 0.958E-02 DAV: 6 -0.993155469489E+03 0.49871E-05 -0.93832E-04 2016 0.557E-02 0.535E-02 DAV: 7 -0.993155523536E+03 -0.54047E-04 -0.69100E-05 2176 0.227E-02 0.349E-02 DAV: 8 -0.993155657738E+03 -0.13420E-03 -0.49083E-05 2112 0.228E-02 0.135E-02 DAV: 9 -0.993155788814E+03 -0.13108E-03 -0.37368E-05 2080 0.169E-02 0.905E-03 DAV: 10 -0.993155892055E+03 -0.10324E-03 -0.13667E-05 1664 0.992E-03 0.776E-03 DAV: 11 -0.993155997751E+03 -0.10570E-03 -0.85827E-06 1632 0.960E-03 0.521E-03 DAV: 12 -0.993156083391E+03 -0.85640E-04 -0.81236E-06 1568 0.794E-03 0.272E-03 DAV: 13 -0.993156121221E+03 -0.37830E-04 -0.36561E-06 1472 0.467E-03 0.183E-03 DAV: 14 -0.993156134927E+03 -0.13706E-04 0.10397E-06 1504 0.173E-03 0.171E-03 DAV: 15 -0.993156152818E+03 -0.17891E-04 0.12387E-06 1376 0.139E-03 0.793E-04 DAV: 16 -0.993156162901E+03 -0.10083E-04 0.17254E-06 1472 0.103E-03 0.701E-04 DAV: 17 -0.993156167238E+03 -0.43375E-05 0.21680E-06 1440 0.593E-04 14 F= -.10015739E+04 E0= -.10015739E+04 d E =-.355686E+00 trial-energy change: -0.355686 1 .order -0.355480 -0.407944 -0.303017 step: 0.5500(harm= 0.5500) dis= 0.06235 next Energy= -1002.011258 (dE=-0.793E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.993076046245E+03 0.80117E-01 -0.31696E+02 1792 0.296E+01 0.479E+00 DAV: 2 -0.993664308381E+03 -0.58826E+00 -0.74673E+00 2112 0.426E+00 0.260E+00 DAV: 3 -0.993610946270E+03 0.53362E-01 -0.22856E-01 2176 0.906E-01 0.171E+00 DAV: 4 -0.993588165888E+03 0.22780E-01 -0.15543E-01 2080 0.737E-01 0.769E-01 DAV: 5 -0.993583866322E+03 0.42996E-02 -0.31585E-02 2304 0.389E-01 0.266E-01 DAV: 6 -0.993583899949E+03 -0.33627E-04 -0.69190E-03 2112 0.158E-01 0.139E-01 DAV: 7 -0.993584113258E+03 -0.21331E-03 -0.62597E-04 2176 0.682E-02 0.809E-02 DAV: 8 -0.993584722008E+03 -0.60875E-03 -0.41211E-04 2112 0.618E-02 0.344E-02 DAV: 9 -0.993585317053E+03 -0.59504E-03 -0.30347E-04 2176 0.456E-02 0.228E-02 DAV: 10 -0.993585886514E+03 -0.56946E-03 -0.11241E-04 2112 0.330E-02 0.158E-02 DAV: 11 -0.993586416895E+03 -0.53038E-03 -0.10163E-04 2016 0.326E-02 0.104E-02 DAV: 12 -0.993586658293E+03 -0.24140E-03 -0.77670E-05 2112 0.172E-02 0.110E-02 DAV: 13 -0.993586754379E+03 -0.96086E-04 -0.26501E-06 1504 0.492E-03 0.862E-03 DAV: 14 -0.993586873697E+03 -0.11932E-03 -0.61851E-06 1600 0.447E-03 0.397E-03 DAV: 15 -0.993586952401E+03 -0.78704E-04 -0.30656E-06 1440 0.367E-03 0.229E-03 DAV: 16 -0.993586987380E+03 -0.34979E-04 0.24108E-07 1472 0.213E-03 0.148E-03 DAV: 17 -0.993587011767E+03 -0.24387E-04 0.12586E-06 1376 0.139E-03 0.102E-03 DAV: 18 -0.993587026246E+03 -0.14479E-04 0.16295E-06 1472 0.116E-03 0.506E-04 DAV: 19 -0.993587036896E+03 -0.10650E-04 0.17365E-06 1344 0.955E-04 0.497E-04 DAV: 20 -0.993587040661E+03 -0.37649E-05 0.22395E-06 1504 0.529E-04 15 F= -.10020020E+04 E0= -.10020020E+04 d E =-.783758E+00 curvature: -1.44 expect dE=-0.290E+01 dE for cont linesearch -0.371E-03 trial: gam= 0.55924 g(F)= 0.202E+01 g(S)= 0.000E+00 ort =-0.623E-01 (trialstep = 0.223E+00) search vector abs. value= 0.666E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.993852375930E+03 -0.26534E+00 -0.45528E+01 1792 0.110E+01 0.204E+00 DAV: 2 -0.993932401314E+03 -0.80025E-01 -0.98614E-01 2112 0.155E+00 0.106E+00 DAV: 3 -0.993922654243E+03 0.97471E-02 -0.27399E-02 2176 0.330E-01 0.615E-01 DAV: 4 -0.993918645382E+03 0.40089E-02 -0.17461E-02 2048 0.267E-01 0.188E-01 DAV: 5 -0.993918378703E+03 0.26668E-03 -0.39297E-03 2176 0.126E-01 0.987E-02 DAV: 6 -0.993918353811E+03 0.24892E-04 -0.92059E-04 2112 0.526E-02 0.548E-02 DAV: 7 -0.993918399645E+03 -0.45834E-04 -0.90596E-05 2240 0.278E-02 0.288E-02 DAV: 8 -0.993918559767E+03 -0.16012E-03 -0.72361E-05 2048 0.265E-02 0.141E-02 DAV: 9 -0.993918697031E+03 -0.13726E-03 -0.51561E-05 2048 0.151E-02 0.101E-02 DAV: 10 -0.993918851239E+03 -0.15421E-03 -0.90959E-06 1664 0.108E-02 0.665E-03 DAV: 11 -0.993919053584E+03 -0.20234E-03 -0.31955E-05 1920 0.164E-02 0.461E-03 DAV: 12 -0.993919120863E+03 -0.67279E-04 -0.19910E-05 1984 0.835E-03 0.390E-03 DAV: 13 -0.993919158973E+03 -0.38111E-04 0.57236E-07 1440 0.258E-03 0.377E-03 DAV: 14 -0.993919192224E+03 -0.33251E-04 0.10936E-06 1440 0.164E-03 0.251E-03 DAV: 15 -0.993919225380E+03 -0.33156E-04 0.68489E-07 1408 0.191E-03 0.106E-03 DAV: 16 -0.993919238162E+03 -0.12782E-04 0.17875E-06 1472 0.113E-03 0.760E-04 DAV: 17 -0.993919246364E+03 -0.82018E-05 0.20320E-06 1440 0.765E-04 16 F= -.10023380E+04 E0= -.10023380E+04 d E =-.335971E+00 trial-energy change: -0.335971 1 .order -0.336741 -0.442553 -0.230930 step: 0.4787(harm= 0.4667) dis= 0.03866 next Energy= -1002.469007 (dE=-0.467E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.993956810494E+03 -0.37572E-01 -0.59612E+01 1792 0.127E+01 0.230E+00 DAV: 2 -0.994061947366E+03 -0.10514E+00 -0.12910E+00 2144 0.177E+00 0.120E+00 DAV: 3 -0.994049171042E+03 0.12776E-01 -0.35750E-02 2144 0.380E-01 0.688E-01 DAV: 4 -0.994043991245E+03 0.51798E-02 -0.22264E-02 2112 0.300E-01 0.215E-01 DAV: 5 -0.994043628006E+03 0.36324E-03 -0.50374E-03 2272 0.144E-01 0.109E-01 DAV: 6 -0.994043588913E+03 0.39093E-04 -0.10398E-03 2112 0.576E-02 0.606E-02 DAV: 7 -0.994043644375E+03 -0.55462E-04 -0.97298E-05 2240 0.299E-02 0.311E-02 DAV: 8 -0.994043839489E+03 -0.19511E-03 -0.94221E-05 2144 0.300E-02 0.151E-02 DAV: 9 -0.994044033391E+03 -0.19390E-03 -0.68633E-05 2144 0.191E-02 0.110E-02 DAV: 10 -0.994044245320E+03 -0.21193E-03 -0.17127E-05 1824 0.148E-02 0.709E-03 DAV: 11 -0.994044465550E+03 -0.22023E-03 -0.35779E-05 2016 0.170E-02 0.399E-03 DAV: 12 -0.994044550298E+03 -0.84749E-04 -0.21601E-05 1984 0.858E-03 0.602E-03 DAV: 13 -0.994044581692E+03 -0.31394E-04 0.12613E-06 1472 0.200E-03 0.534E-03 DAV: 14 -0.994044622017E+03 -0.40325E-04 0.84573E-07 1408 0.175E-03 0.327E-03 DAV: 15 -0.994044658816E+03 -0.36800E-04 0.50810E-07 1440 0.185E-03 0.150E-03 DAV: 16 -0.994044679089E+03 -0.20273E-04 0.15918E-06 1440 0.127E-03 0.613E-04 DAV: 17 -0.994044688194E+03 -0.91049E-05 0.20158E-06 1472 0.749E-04 17 F= -.10024684E+04 E0= -.10024684E+04 d E =-.466438E+00 curvature: -0.78 expect dE=-0.115E+01 dE for cont linesearch -0.531E-05 trial: gam= 0.73586 g(F)= 0.148E+01 g(S)= 0.000E+00 ort =-0.672E-02 (trialstep = 0.274E+00) search vector abs. value= 0.507E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.994272439185E+03 -0.22776E+00 -0.47480E+01 1792 0.112E+01 0.204E+00 DAV: 2 -0.994358556770E+03 -0.86118E-01 -0.99521E-01 2112 0.154E+00 0.860E-01 DAV: 3 -0.994349587019E+03 0.89698E-02 -0.22301E-02 2144 0.301E-01 0.464E-01 DAV: 4 -0.994346193234E+03 0.33938E-02 -0.12122E-02 2112 0.224E-01 0.158E-01 DAV: 5 -0.994345958097E+03 0.23514E-03 -0.26932E-03 2144 0.115E-01 0.879E-02 DAV: 6 -0.994345938612E+03 0.19484E-04 -0.51240E-04 2144 0.471E-02 0.569E-02 DAV: 7 -0.994345995181E+03 -0.56569E-04 -0.65083E-05 2080 0.280E-02 0.331E-02 DAV: 8 -0.994346177145E+03 -0.18196E-03 -0.80038E-05 2144 0.371E-02 0.127E-02 DAV: 9 -0.994346341997E+03 -0.16485E-03 -0.89651E-05 2112 0.232E-02 0.113E-02 DAV: 10 -0.994346505608E+03 -0.16361E-03 -0.17467E-05 1792 0.163E-02 0.823E-03 DAV: 11 -0.994346653868E+03 -0.14826E-03 -0.15519E-05 1728 0.150E-02 0.383E-03 DAV: 12 -0.994346741211E+03 -0.87343E-04 -0.16277E-05 1824 0.883E-03 0.477E-03 DAV: 13 -0.994346755522E+03 -0.14311E-04 0.63050E-07 1536 0.223E-03 0.468E-03 DAV: 14 -0.994346769961E+03 -0.14439E-04 0.19532E-06 1440 0.103E-03 0.376E-03 DAV: 15 -0.994346827157E+03 -0.57195E-04 -0.12761E-06 1408 0.252E-03 0.248E-03 DAV: 16 -0.994346840525E+03 -0.13368E-04 0.14844E-06 1504 0.152E-03 0.148E-03 DAV: 17 -0.994346852446E+03 -0.11921E-04 0.16886E-06 1440 0.117E-03 0.643E-04 DAV: 18 -0.994346859019E+03 -0.65730E-05 0.21558E-06 1472 0.622E-04 18 F= -.10027748E+04 E0= -.10027748E+04 d E =-.306356E+00 trial-energy change: -0.306356 1 .order -0.307538 -0.403464 -0.211611 step: 0.6036(harm= 0.5768) dis= 0.04681 next Energy= -1002.899781 (dE=-0.431E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.994355210965E+03 -0.83585E-02 -0.68350E+01 1792 0.134E+01 0.247E+00 DAV: 2 -0.994480450565E+03 -0.12524E+00 -0.14457E+00 2112 0.185E+00 0.103E+00 DAV: 3 -0.994467629201E+03 0.12821E-01 -0.32199E-02 2176 0.363E-01 0.554E-01 DAV: 4 -0.994462808511E+03 0.48207E-02 -0.18045E-02 2112 0.272E-01 0.188E-01 DAV: 5 -0.994462493963E+03 0.31455E-03 -0.39324E-03 2176 0.139E-01 0.109E-01 DAV: 6 -0.994462452529E+03 0.41434E-04 -0.77171E-04 2176 0.580E-02 0.692E-02 DAV: 7 -0.994462520661E+03 -0.68133E-04 -0.99869E-05 2112 0.370E-02 0.380E-02 DAV: 8 -0.994462748638E+03 -0.22798E-03 -0.12051E-04 2144 0.446E-02 0.151E-02 DAV: 9 -0.994462977074E+03 -0.22844E-03 -0.13074E-04 2144 0.298E-02 0.135E-02 DAV: 10 -0.994463184350E+03 -0.20728E-03 -0.28581E-05 2080 0.198E-02 0.105E-02 DAV: 11 -0.994463371942E+03 -0.18759E-03 -0.19310E-05 1824 0.177E-02 0.504E-03 DAV: 12 -0.994463486644E+03 -0.11470E-03 -0.22611E-05 2080 0.108E-02 0.423E-03 DAV: 13 -0.994463518220E+03 -0.31576E-04 -0.27377E-07 1504 0.300E-03 0.418E-03 DAV: 14 -0.994463546248E+03 -0.28028E-04 0.16789E-06 1408 0.129E-03 0.286E-03 DAV: 15 -0.994463615455E+03 -0.69207E-04 -0.18396E-06 1472 0.262E-03 0.228E-03 DAV: 16 -0.994463628414E+03 -0.12959E-04 0.14433E-06 1504 0.148E-03 0.125E-03 DAV: 17 -0.994463640155E+03 -0.11740E-04 0.18414E-06 1440 0.938E-04 0.962E-04 DAV: 18 -0.994463645436E+03 -0.52807E-05 0.22566E-06 1504 0.566E-04 19 F= -.10028975E+04 E0= -.10028975E+04 d E =-.429050E+00 curvature: -0.99 expect dE=-0.137E+01 dE for cont linesearch -0.544E-04 trial: gam= 0.96889 g(F)= 0.139E+01 g(S)= 0.000E+00 ort =-0.167E-01 (trialstep = 0.282E+00) search vector abs. value= 0.612E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.994662127211E+03 -0.19849E+00 -0.53116E+01 1792 0.118E+01 0.235E+00 DAV: 2 -0.994750777128E+03 -0.88650E-01 -0.10876E+00 2080 0.163E+00 0.110E+00 DAV: 3 -0.994741231460E+03 0.95457E-02 -0.31547E-02 2144 0.334E-01 0.594E-01 DAV: 4 -0.994737306887E+03 0.39246E-02 -0.14051E-02 2112 0.234E-01 0.195E-01 DAV: 5 -0.994736904471E+03 0.40242E-03 -0.28903E-03 2144 0.119E-01 0.995E-02 DAV: 6 -0.994736901342E+03 0.31291E-05 -0.83601E-04 2176 0.568E-02 0.595E-02 DAV: 7 -0.994737033742E+03 -0.13240E-03 -0.10763E-04 2144 0.290E-02 0.335E-02 DAV: 8 -0.994737306121E+03 -0.27238E-03 -0.86024E-05 2080 0.285E-02 0.143E-02 DAV: 9 -0.994737535344E+03 -0.22922E-03 -0.67972E-05 2272 0.187E-02 0.119E-02 DAV: 10 -0.994737768508E+03 -0.23316E-03 -0.16309E-05 1856 0.144E-02 0.852E-03 DAV: 11 -0.994738004328E+03 -0.23582E-03 -0.32042E-05 1952 0.144E-02 0.417E-03 DAV: 12 -0.994738121937E+03 -0.11761E-03 -0.16678E-05 1856 0.827E-03 0.344E-03 DAV: 13 -0.994738158268E+03 -0.36330E-04 0.30827E-07 1472 0.241E-03 0.298E-03 DAV: 14 -0.994738202265E+03 -0.43998E-04 0.42650E-07 1408 0.182E-03 0.168E-03 DAV: 15 -0.994738240685E+03 -0.38420E-04 0.30454E-07 1440 0.181E-03 0.899E-04 DAV: 16 -0.994738261349E+03 -0.20664E-04 0.13595E-06 1472 0.128E-03 0.575E-04 DAV: 17 -0.994738266639E+03 -0.52893E-05 0.21241E-06 1504 0.634E-04 20 F= -.10031777E+04 E0= -.10031777E+04 d E =-.280228E+00 trial-energy change: -0.280228 1 .order -0.279381 -0.386847 -0.171915 step: 0.4985(harm= 0.5076) dis= 0.04302 next Energy= -1003.244093 (dE=-0.347E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.994755133359E+03 -0.16872E-01 -0.31317E+01 1792 0.909E+00 0.180E+00 DAV: 2 -0.994807170765E+03 -0.52037E-01 -0.64086E-01 2048 0.126E+00 0.854E-01 DAV: 3 -0.994801470865E+03 0.56999E-02 -0.19156E-02 2144 0.260E-01 0.469E-01 DAV: 4 -0.994799050971E+03 0.24199E-02 -0.82898E-03 2080 0.181E-01 0.155E-01 DAV: 5 -0.994798778830E+03 0.27214E-03 -0.17548E-03 2208 0.926E-02 0.775E-02 DAV: 6 -0.994798773500E+03 0.53309E-05 -0.49780E-04 2176 0.438E-02 0.469E-02 DAV: 7 -0.994798864722E+03 -0.91222E-04 -0.61807E-05 2176 0.222E-02 0.257E-02 DAV: 8 -0.994799048782E+03 -0.18406E-03 -0.49679E-05 2080 0.219E-02 0.110E-02 DAV: 9 -0.994799201654E+03 -0.15287E-03 -0.39044E-05 2112 0.140E-02 0.931E-03 DAV: 10 -0.994799363179E+03 -0.16152E-03 -0.79184E-06 1600 0.112E-02 0.662E-03 DAV: 11 -0.994799520741E+03 -0.15756E-03 -0.21351E-05 1920 0.110E-02 0.350E-03 DAV: 12 -0.994799592533E+03 -0.71792E-04 -0.76414E-06 1600 0.603E-03 0.244E-03 DAV: 13 -0.994799628555E+03 -0.36021E-04 0.56447E-07 1504 0.230E-03 0.196E-03 DAV: 14 -0.994799662321E+03 -0.33767E-04 0.86835E-07 1408 0.165E-03 0.132E-03 DAV: 15 -0.994799688500E+03 -0.26179E-04 0.10662E-06 1440 0.143E-03 0.658E-04 DAV: 16 -0.994799702063E+03 -0.13563E-04 0.17874E-06 1472 0.985E-04 0.416E-04 DAV: 17 -0.994799708098E+03 -0.60349E-05 0.20972E-06 1440 0.650E-04 21 F= -.10032440E+04 E0= -.10032440E+04 d E =-.346542E+00 curvature: -1.13 expect dE=-0.961E+00 dE for cont linesearch -0.137E-06 trial: gam= 0.52346 g(F)= 0.850E+00 g(S)= 0.000E+00 ort = 0.861E-03 (trialstep = 0.325E+00) search vector abs. value= 0.253E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.994938351759E+03 -0.13865E+00 -0.27977E+01 1792 0.854E+00 0.183E+00 DAV: 2 -0.994986919762E+03 -0.48568E-01 -0.59002E-01 2048 0.118E+00 0.847E-01 DAV: 3 -0.994980106544E+03 0.68132E-02 -0.17052E-02 2144 0.260E-01 0.435E-01 DAV: 4 -0.994977796312E+03 0.23102E-02 -0.81252E-03 2048 0.179E-01 0.132E-01 DAV: 5 -0.994977595248E+03 0.20106E-03 -0.18875E-03 2144 0.929E-02 0.673E-02 DAV: 6 -0.994977583208E+03 0.12040E-04 -0.32731E-04 2112 0.339E-02 0.395E-02 DAV: 7 -0.994977629090E+03 -0.45882E-04 -0.60767E-05 2144 0.218E-02 0.172E-02 DAV: 8 -0.994977756762E+03 -0.12767E-03 -0.50313E-05 2112 0.209E-02 0.103E-02 DAV: 9 -0.994977911399E+03 -0.15464E-03 -0.41342E-05 2016 0.172E-02 0.752E-03 DAV: 10 -0.994978068275E+03 -0.15688E-03 -0.15347E-05 1760 0.132E-02 0.488E-03 DAV: 11 -0.994978179435E+03 -0.11116E-03 -0.12817E-05 1824 0.888E-03 0.341E-03 DAV: 12 -0.994978214018E+03 -0.34583E-04 -0.62334E-07 1472 0.300E-03 0.343E-03 DAV: 13 -0.994978230258E+03 -0.16240E-04 0.18254E-06 1504 0.114E-03 0.266E-03 DAV: 14 -0.994978284064E+03 -0.53806E-04 -0.35761E-08 1376 0.220E-03 0.122E-03 DAV: 15 -0.994978301631E+03 -0.17567E-04 0.13511E-06 1504 0.135E-03 0.119E-03 DAV: 16 -0.994978313547E+03 -0.11916E-04 0.18709E-06 1472 0.111E-03 0.676E-04 DAV: 17 -0.994978320360E+03 -0.68132E-05 0.21165E-06 1472 0.685E-04 22 F= -.10034314E+04 E0= -.10034314E+04 d E =-.187374E+00 trial-energy change: -0.187374 1 .order -0.186006 -0.276812 -0.095200 step: 0.4851(harm= 0.4958) dis= 0.02959 next Energy= -1003.454941 (dE=-0.211E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.994987828955E+03 -0.95154E-02 -0.67521E+00 1792 0.420E+00 0.892E-01 DAV: 2 -0.994999411464E+03 -0.11583E-01 -0.14216E-01 2016 0.584E-01 0.422E-01 DAV: 3 -0.994997750408E+03 0.16611E-02 -0.41014E-03 2144 0.128E-01 0.225E-01 DAV: 4 -0.994997131912E+03 0.61850E-03 -0.20392E-03 2048 0.904E-02 0.665E-02 DAV: 5 -0.994997071490E+03 0.60421E-04 -0.48296E-04 2208 0.468E-02 0.339E-02 DAV: 6 -0.994997068085E+03 0.34053E-05 -0.81051E-05 2112 0.170E-02 23 F= -.10034546E+04 E0= -.10034546E+04 d E =-.210553E+00 curvature: -0.73 expect dE=-0.649E+00 dE for cont linesearch -0.129E-06 trial: gam= 1.01447 g(F)= 0.886E+00 g(S)= 0.000E+00 ort = 0.667E-03 (trialstep = 0.259E+00) search vector abs. value= 0.349E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.995140655895E+03 -0.14358E+00 -0.23736E+01 1792 0.783E+00 0.122E+00 DAV: 2 -0.995179291240E+03 -0.38635E-01 -0.45994E-01 2144 0.104E+00 0.661E-01 DAV: 3 -0.995175434294E+03 0.38569E-02 -0.11089E-02 2208 0.202E-01 0.388E-01 DAV: 4 -0.995173926575E+03 0.15077E-02 -0.76627E-03 2048 0.166E-01 0.126E-01 DAV: 5 -0.995173886334E+03 0.40242E-04 -0.15439E-03 2144 0.834E-02 0.604E-02 DAV: 6 -0.995173962055E+03 -0.75721E-04 -0.39866E-04 2112 0.369E-02 0.377E-02 DAV: 7 -0.995174047951E+03 -0.85896E-04 -0.34699E-05 2208 0.169E-02 0.213E-02 DAV: 8 -0.995174204729E+03 -0.15678E-03 -0.28791E-05 1952 0.176E-02 0.750E-03 DAV: 9 -0.995174326324E+03 -0.12159E-03 -0.22497E-05 1952 0.121E-02 0.633E-03 DAV: 10 -0.995174440993E+03 -0.11467E-03 -0.39797E-06 1568 0.822E-03 0.408E-03 DAV: 11 -0.995174558467E+03 -0.11747E-03 -0.86857E-06 1696 0.919E-03 0.231E-03 DAV: 12 -0.995174629553E+03 -0.71085E-04 -0.57154E-06 1568 0.663E-03 0.176E-03 DAV: 13 -0.995174656049E+03 -0.26497E-04 -0.38731E-07 1472 0.278E-03 0.197E-03 DAV: 14 -0.995174664216E+03 -0.81668E-05 0.18315E-06 1536 0.106E-03 24 F= -.10036416E+04 E0= -.10036416E+04 d E =-.187004E+00 trial-energy change: -0.187004 1 .order -0.187378 -0.229404 -0.145351 step: 0.7065(harm= 0.7065) dis= 0.05280 next Energy= -1003.767636 (dE=-0.313E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.995183802851E+03 -0.91468E-02 -0.70793E+01 1792 0.135E+01 0.213E+00 DAV: 2 -0.995301887465E+03 -0.11808E+00 -0.13945E+00 2112 0.181E+00 0.116E+00 DAV: 3 -0.995290496528E+03 0.11391E-01 -0.33693E-02 2208 0.353E-01 0.673E-01 DAV: 4 -0.995286176210E+03 0.43203E-02 -0.24099E-02 2080 0.289E-01 0.221E-01 DAV: 5 -0.995285955646E+03 0.22056E-03 -0.45488E-03 2144 0.143E-01 0.106E-01 DAV: 6 -0.995286057204E+03 -0.10156E-03 -0.12852E-03 2176 0.653E-02 0.643E-02 DAV: 7 -0.995286168438E+03 -0.11123E-03 -0.11285E-04 2144 0.284E-02 0.367E-02 DAV: 8 -0.995286399405E+03 -0.23097E-03 -0.71840E-05 2112 0.268E-02 0.128E-02 DAV: 9 -0.995286583451E+03 -0.18405E-03 -0.50764E-05 2144 0.176E-02 0.954E-03 DAV: 10 -0.995286776269E+03 -0.19282E-03 -0.11435E-05 1792 0.132E-02 0.619E-03 DAV: 11 -0.995286992706E+03 -0.21644E-03 -0.24188E-05 1920 0.162E-02 0.392E-03 DAV: 12 -0.995287100918E+03 -0.10821E-03 -0.20898E-05 1920 0.102E-02 0.321E-03 DAV: 13 -0.995287140001E+03 -0.39083E-04 -0.48025E-07 1504 0.332E-03 0.322E-03 DAV: 14 -0.995287165864E+03 -0.25864E-04 0.15245E-06 1504 0.150E-03 0.212E-03 DAV: 15 -0.995287210780E+03 -0.44916E-04 0.28174E-07 1472 0.202E-03 0.109E-03 DAV: 16 -0.995287225741E+03 -0.14961E-04 0.16416E-06 1504 0.117E-03 0.811E-04 DAV: 17 -0.995287235799E+03 -0.10057E-04 0.19420E-06 1472 0.889E-04 0.565E-04 DAV: 18 -0.995287239289E+03 -0.34900E-05 0.22652E-06 1536 0.492E-04 25 F= -.10037708E+04 E0= -.10037708E+04 d E =-.316217E+00 curvature: -1.39 expect dE=-0.167E+01 dE for cont linesearch -0.150E-03 trial: gam= 1.33819 g(F)= 0.120E+01 g(S)= 0.000E+00 ort = 0.194E-01 (trialstep = 0.162E+00) search vector abs. value= 0.750E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.995422739490E+03 -0.13550E+00 -0.19391E+01 1792 0.714E+00 0.113E+00 DAV: 2 -0.995453004019E+03 -0.30265E-01 -0.36922E-01 2112 0.942E-01 0.582E-01 DAV: 3 -0.995450101248E+03 0.29028E-02 -0.99107E-03 2144 0.191E-01 0.342E-01 DAV: 4 -0.995449046456E+03 0.10548E-02 -0.53317E-03 2080 0.141E-01 0.121E-01 DAV: 5 -0.995448995739E+03 0.50716E-04 -0.10538E-03 2240 0.691E-02 0.507E-02 DAV: 6 -0.995449028941E+03 -0.33202E-04 -0.24000E-04 2080 0.276E-02 0.310E-02 DAV: 7 -0.995449075115E+03 -0.46174E-04 -0.17124E-05 1824 0.122E-02 0.154E-02 DAV: 8 -0.995449152247E+03 -0.77132E-04 -0.17285E-05 1728 0.118E-02 0.564E-03 DAV: 9 -0.995449218231E+03 -0.65985E-04 -0.69681E-06 1536 0.772E-03 0.422E-03 DAV: 10 -0.995449278357E+03 -0.60126E-04 -0.23508E-06 1472 0.528E-03 0.283E-03 DAV: 11 -0.995449342573E+03 -0.64216E-04 -0.28599E-06 1568 0.559E-03 0.141E-03 DAV: 12 -0.995449373706E+03 -0.31133E-04 -0.14392E-06 1504 0.347E-03 0.145E-03 DAV: 13 -0.995449387699E+03 -0.13992E-04 0.13782E-06 1504 0.150E-03 0.116E-03 DAV: 14 -0.995449402335E+03 -0.14636E-04 0.16469E-06 1472 0.109E-03 0.587E-04 DAV: 15 -0.995449414448E+03 -0.12114E-04 0.17412E-06 1504 0.968E-04 0.505E-04 DAV: 16 -0.995449418894E+03 -0.44459E-05 0.22036E-06 1504 0.635E-04 26 F= -.10039415E+04 E0= -.10039415E+04 d E =-.170721E+00 trial-energy change: -0.170721 1 .order -0.170636 -0.198516 -0.142756 step: 0.5771(harm= 0.5771) dis= 0.06690 next Energy= -1004.124177 (dE=-0.353E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.995417718305E+03 0.31696E-01 -0.12666E+02 1792 0.182E+01 0.289E+00 DAV: 2 -0.995627112261E+03 -0.20939E+00 -0.25631E+00 2144 0.246E+00 0.152E+00 DAV: 3 -0.995608677709E+03 0.18435E-01 -0.69796E-02 2176 0.500E-01 0.910E-01 DAV: 4 -0.995602001304E+03 0.66764E-02 -0.38762E-02 2080 0.375E-01 0.339E-01 DAV: 5 -0.995601681569E+03 0.31973E-03 -0.73060E-03 2144 0.183E-01 0.137E-01 DAV: 6 -0.995601896581E+03 -0.21501E-03 -0.18901E-03 2112 0.770E-02 0.803E-02 DAV: 7 -0.995602119562E+03 -0.22298E-03 -0.15237E-04 2080 0.333E-02 0.396E-02 DAV: 8 -0.995602454864E+03 -0.33530E-03 -0.11779E-04 2208 0.288E-02 0.154E-02 DAV: 9 -0.995602713080E+03 -0.25822E-03 -0.54484E-05 2144 0.179E-02 0.114E-02 DAV: 10 -0.995602942906E+03 -0.22983E-03 -0.13342E-05 1792 0.116E-02 0.730E-03 DAV: 11 -0.995603234109E+03 -0.29120E-03 -0.33141E-05 1984 0.160E-02 0.432E-03 DAV: 12 -0.995603340944E+03 -0.10683E-03 -0.19307E-05 1984 0.854E-03 0.384E-03 DAV: 13 -0.995603418717E+03 -0.77773E-04 -0.14971E-07 1440 0.413E-03 0.254E-03 DAV: 14 -0.995603478149E+03 -0.59432E-04 -0.14111E-06 1536 0.275E-03 0.151E-03 DAV: 15 -0.995603514661E+03 -0.36512E-04 0.80912E-07 1472 0.182E-03 0.910E-04 DAV: 16 -0.995603539693E+03 -0.25031E-04 0.14092E-06 1472 0.125E-03 0.543E-04 DAV: 17 -0.995603550472E+03 -0.10779E-04 0.18873E-06 1504 0.795E-04 0.345E-04 DAV: 18 -0.995603555395E+03 -0.49229E-05 0.21941E-06 1504 0.535E-04 27 F= -.10041181E+04 E0= -.10041181E+04 d E =-.347277E+00 curvature: -1.77 expect dE=-0.155E+01 dE for cont linesearch -0.378E-03 trial: gam= 0.77487 g(F)= 0.880E+00 g(S)= 0.000E+00 ort =-0.401E-01 (trialstep = 0.245E+00) search vector abs. value= 0.532E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.995707781031E+03 -0.10423E+00 -0.30009E+01 1792 0.885E+00 0.167E+00 DAV: 2 -0.995760641282E+03 -0.52860E-01 -0.59410E-01 2144 0.119E+00 0.815E-01 DAV: 3 -0.995755495929E+03 0.51454E-02 -0.13894E-02 2144 0.233E-01 0.445E-01 DAV: 4 -0.995754012745E+03 0.14832E-02 -0.88520E-03 2144 0.187E-01 0.130E-01 DAV: 5 -0.995753997995E+03 0.14750E-04 -0.19398E-03 2144 0.897E-02 0.695E-02 DAV: 6 -0.995754014541E+03 -0.16546E-04 -0.31444E-04 2144 0.303E-02 0.375E-02 DAV: 7 -0.995754048735E+03 -0.34194E-04 -0.31853E-05 1952 0.185E-02 0.184E-02 DAV: 8 -0.995754121402E+03 -0.72667E-04 -0.32410E-05 2048 0.172E-02 0.892E-03 DAV: 9 -0.995754174683E+03 -0.53281E-04 -0.15422E-05 1824 0.967E-03 0.619E-03 DAV: 10 -0.995754230533E+03 -0.55850E-04 -0.15166E-06 1408 0.585E-03 0.396E-03 DAV: 11 -0.995754309287E+03 -0.78754E-04 -0.79342E-06 1632 0.920E-03 0.261E-03 DAV: 12 -0.995754338574E+03 -0.29288E-04 -0.38340E-06 1536 0.453E-03 0.203E-03 DAV: 13 -0.995754363925E+03 -0.25350E-04 0.58620E-07 1408 0.260E-03 0.159E-03 DAV: 14 -0.995754380407E+03 -0.16482E-04 0.14427E-06 1536 0.134E-03 0.123E-03 DAV: 15 -0.995754392978E+03 -0.12572E-04 0.18092E-06 1440 0.103E-03 0.633E-04 DAV: 16 -0.995754402589E+03 -0.96107E-05 0.20315E-06 1536 0.747E-04 28 F= -.10042817E+04 E0= -.10042817E+04 d E =-.163592E+00 trial-energy change: -0.163592 1 .order -0.163377 -0.208148 -0.118606 step: 0.5697(harm= 0.5697) dis= 0.06057 next Energy= -1004.360006 (dE=-0.242E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.995730199089E+03 0.24194E-01 -0.52577E+01 1792 0.118E+01 0.220E+00 DAV: 2 -0.995823935192E+03 -0.93736E-01 -0.10534E+00 2144 0.158E+00 0.109E+00 DAV: 3 -0.995814937523E+03 0.89977E-02 -0.25041E-02 2208 0.312E-01 0.594E-01 DAV: 4 -0.995812321445E+03 0.26161E-02 -0.15628E-02 2080 0.248E-01 0.173E-01 DAV: 5 -0.995812295447E+03 0.25998E-04 -0.33864E-03 2176 0.119E-01 0.926E-02 DAV: 6 -0.995812322527E+03 -0.27080E-04 -0.55993E-04 2112 0.405E-02 0.499E-02 DAV: 7 -0.995812375972E+03 -0.53445E-04 -0.61873E-05 2208 0.248E-02 0.242E-02 DAV: 8 -0.995812486575E+03 -0.11060E-03 -0.54041E-05 2144 0.219E-02 0.119E-02 DAV: 9 -0.995812570550E+03 -0.83975E-04 -0.29784E-05 2048 0.127E-02 0.831E-03 DAV: 10 -0.995812657091E+03 -0.86540E-04 -0.23780E-06 1440 0.738E-03 0.525E-03 DAV: 11 -0.995812783572E+03 -0.12648E-03 -0.16251E-05 1760 0.122E-02 0.357E-03 DAV: 12 -0.995812825603E+03 -0.42032E-04 -0.72016E-06 1536 0.582E-03 0.261E-03 DAV: 13 -0.995812870000E+03 -0.44396E-04 -0.95614E-07 1440 0.382E-03 0.209E-03 DAV: 14 -0.995812891940E+03 -0.21940E-04 0.82350E-07 1536 0.182E-03 0.184E-03 DAV: 15 -0.995812910123E+03 -0.18183E-04 0.14684E-06 1472 0.129E-03 0.102E-03 DAV: 16 -0.995812924257E+03 -0.14134E-04 0.18196E-06 1504 0.949E-04 0.505E-04 DAV: 17 -0.995812935528E+03 -0.11271E-04 0.19350E-06 1504 0.792E-04 0.272E-04 DAV: 18 -0.995812940712E+03 -0.51842E-05 0.21218E-06 1472 0.580E-04 29 F= -.10043573E+04 E0= -.10043573E+04 d E =-.239181E+00 curvature: -1.78 expect dE=-0.175E+01 dE for cont linesearch -0.186E-03 trial: gam= 1.02045 g(F)= 0.981E+00 g(S)= 0.000E+00 ort =-0.236E-01 (trialstep = 0.255E+00) search vector abs. value= 0.647E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.995929809336E+03 -0.11687E+00 -0.38812E+01 1792 0.101E+01 0.159E+00 DAV: 2 -0.995996510490E+03 -0.66701E-01 -0.75608E-01 2144 0.133E+00 0.810E-01 DAV: 3 -0.995990829892E+03 0.56806E-02 -0.17493E-02 2208 0.254E-01 0.457E-01 DAV: 4 -0.995989166353E+03 0.16635E-02 -0.11095E-02 2080 0.201E-01 0.153E-01 DAV: 5 -0.995989200062E+03 -0.33709E-04 -0.22384E-03 2208 0.950E-02 0.732E-02 DAV: 6 -0.995989285091E+03 -0.85030E-04 -0.43382E-04 2080 0.356E-02 0.405E-02 DAV: 7 -0.995989374022E+03 -0.88930E-04 -0.38624E-05 2048 0.162E-02 0.188E-02 DAV: 8 -0.995989491365E+03 -0.11734E-03 -0.33593E-05 2016 0.133E-02 0.816E-03 DAV: 9 -0.995989572509E+03 -0.81144E-04 -0.89701E-06 1568 0.765E-03 0.516E-03 DAV: 10 -0.995989651150E+03 -0.78642E-04 -0.42112E-06 1536 0.481E-03 0.360E-03 DAV: 11 -0.995989735404E+03 -0.84254E-04 -0.54035E-06 1632 0.548E-03 0.181E-03 DAV: 12 -0.995989774968E+03 -0.39564E-04 -0.12184E-06 1504 0.325E-03 0.154E-03 DAV: 13 -0.995989795000E+03 -0.20032E-04 0.13294E-06 1536 0.142E-03 0.129E-03 DAV: 14 -0.995989819004E+03 -0.24004E-04 0.12832E-06 1440 0.128E-03 0.668E-04 DAV: 15 -0.995989832323E+03 -0.13319E-04 0.15925E-06 1504 0.106E-03 0.586E-04 DAV: 16 -0.995989838095E+03 -0.57723E-05 0.21100E-06 1504 0.687E-04 30 F= -.10045487E+04 E0= -.10045487E+04 d E =-.191480E+00 trial-energy change: -0.191480 1 .order -0.191499 -0.243830 -0.139168 step: 0.5936(harm= 0.5936) dis= 0.07385 next Energy= -1004.641281 (dE=-0.284E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.995956865058E+03 0.32967E-01 -0.68512E+01 1792 0.133E+01 0.213E+00 DAV: 2 -0.996076267281E+03 -0.11940E+00 -0.13529E+00 2112 0.177E+00 0.108E+00 DAV: 3 -0.996066174813E+03 0.10092E-01 -0.31659E-02 2208 0.339E-01 0.612E-01 DAV: 4 -0.996063281451E+03 0.28934E-02 -0.20135E-02 2080 0.267E-01 0.207E-01 DAV: 5 -0.996063339900E+03 -0.58449E-04 -0.40693E-03 2208 0.127E-01 0.977E-02 DAV: 6 -0.996063483606E+03 -0.14371E-03 -0.74589E-04 2016 0.466E-02 0.543E-02 DAV: 7 -0.996063632815E+03 -0.14921E-03 -0.71439E-05 2080 0.221E-02 0.245E-02 DAV: 8 -0.996063818465E+03 -0.18565E-03 -0.62419E-05 2144 0.174E-02 0.110E-02 DAV: 9 -0.996063949810E+03 -0.13134E-03 -0.18344E-05 1856 0.987E-03 0.700E-03 DAV: 10 -0.996064062876E+03 -0.11307E-03 -0.38087E-06 1536 0.547E-03 0.472E-03 DAV: 11 -0.996064209258E+03 -0.14638E-03 -0.15614E-05 1728 0.775E-03 0.260E-03 DAV: 12 -0.996064256565E+03 -0.47307E-04 -0.26234E-06 1536 0.394E-03 0.206E-03 DAV: 13 -0.996064294751E+03 -0.38186E-04 0.21292E-07 1536 0.210E-03 0.158E-03 DAV: 14 -0.996064332091E+03 -0.37341E-04 0.57932E-07 1472 0.167E-03 0.892E-04 DAV: 15 -0.996064352195E+03 -0.20104E-04 0.11929E-06 1536 0.131E-03 0.599E-04 DAV: 16 -0.996064361672E+03 -0.94767E-05 0.19151E-06 1472 0.797E-04 31 F= -.10046425E+04 E0= -.10046425E+04 d E =-.285285E+00 curvature: -2.01 expect dE=-0.165E+01 dE for cont linesearch -0.102E-04 trial: gam= 0.83973 g(F)= 0.820E+00 g(S)= 0.000E+00 ort = 0.574E-02 (trialstep = 0.323E+00) search vector abs. value= 0.539E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.996161851421E+03 -0.97499E-01 -0.51514E+01 1792 0.116E+01 0.230E+00 DAV: 2 -0.996252906734E+03 -0.91055E-01 -0.10681E+00 2144 0.159E+00 0.986E-01 DAV: 3 -0.996245005569E+03 0.79012E-02 -0.28154E-02 2176 0.327E-01 0.543E-01 DAV: 4 -0.996242997360E+03 0.20082E-02 -0.16907E-02 2112 0.246E-01 0.183E-01 DAV: 5 -0.996243019001E+03 -0.21642E-04 -0.32464E-03 2272 0.114E-01 0.928E-02 DAV: 6 -0.996243151083E+03 -0.13208E-03 -0.64976E-04 2080 0.437E-02 0.526E-02 DAV: 7 -0.996243278732E+03 -0.12765E-03 -0.47433E-05 2080 0.200E-02 0.275E-02 DAV: 8 -0.996243469581E+03 -0.19085E-03 -0.53172E-05 2144 0.182E-02 0.101E-02 DAV: 9 -0.996243616107E+03 -0.14653E-03 -0.20612E-05 2080 0.111E-02 0.697E-03 DAV: 10 -0.996243711985E+03 -0.95878E-04 -0.28528E-06 1472 0.546E-03 0.521E-03 DAV: 11 -0.996243867818E+03 -0.15583E-03 -0.14308E-05 1824 0.827E-03 0.297E-03 DAV: 12 -0.996243917481E+03 -0.49663E-04 -0.23933E-06 1536 0.414E-03 0.182E-03 DAV: 13 -0.996243969148E+03 -0.51667E-04 -0.92185E-07 1440 0.297E-03 0.117E-03 DAV: 14 -0.996243996561E+03 -0.27413E-04 0.93541E-07 1536 0.173E-03 0.835E-04 DAV: 15 -0.996244017852E+03 -0.21291E-04 0.13658E-06 1504 0.127E-03 0.507E-04 DAV: 16 -0.996244028710E+03 -0.10858E-04 0.17730E-06 1504 0.833E-04 0.380E-04 DAV: 17 -0.996244034305E+03 -0.55952E-05 0.21595E-06 1440 0.637E-04 32 F= -.10048364E+04 E0= -.10048364E+04 d E =-.193847E+00 trial-energy change: -0.193847 1 .order -0.193555 -0.265954 -0.121157 step: 0.5924(harm= 0.5924) dis= 0.07119 next Energy= -1004.886786 (dE=-0.244E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.996225513939E+03 0.18515E-01 -0.36013E+01 1792 0.969E+00 0.192E+00 DAV: 2 -0.996288543822E+03 -0.63030E-01 -0.74278E-01 2144 0.132E+00 0.826E-01 DAV: 3 -0.996282957127E+03 0.55867E-02 -0.19374E-02 2144 0.272E-01 0.455E-01 DAV: 4 -0.996281474305E+03 0.14828E-02 -0.11699E-02 2080 0.204E-01 0.150E-01 DAV: 5 -0.996281480730E+03 -0.64245E-05 -0.22293E-03 2272 0.952E-02 0.768E-02 DAV: 6 -0.996281568079E+03 -0.87349E-04 -0.44594E-04 2080 0.363E-02 0.444E-02 DAV: 7 -0.996281660508E+03 -0.92429E-04 -0.31592E-05 2016 0.164E-02 0.233E-02 DAV: 8 -0.996281802527E+03 -0.14202E-03 -0.36227E-05 2176 0.152E-02 0.842E-03 DAV: 9 -0.996281915269E+03 -0.11274E-03 -0.12977E-05 1792 0.943E-03 0.561E-03 DAV: 10 -0.996281993690E+03 -0.78422E-04 -0.34117E-06 1536 0.511E-03 0.452E-03 DAV: 11 -0.996282109586E+03 -0.11590E-03 -0.81656E-06 1760 0.673E-03 0.235E-03 DAV: 12 -0.996282152095E+03 -0.42509E-04 -0.13169E-06 1536 0.361E-03 0.164E-03 DAV: 13 -0.996282190204E+03 -0.38109E-04 0.13006E-07 1472 0.234E-03 0.986E-04 DAV: 14 -0.996282212235E+03 -0.22031E-04 0.13068E-06 1504 0.145E-03 0.654E-04 DAV: 15 -0.996282228270E+03 -0.16034E-04 0.16081E-06 1472 0.107E-03 0.462E-04 DAV: 16 -0.996282236331E+03 -0.80614E-05 0.19436E-06 1472 0.697E-04 33 F= -.10048864E+04 E0= -.10048864E+04 d E =-.243851E+00 curvature: -1.94 expect dE=-0.115E+01 dE for cont linesearch -0.117E-04 trial: gam= 0.77076 g(F)= 0.594E+00 g(S)= 0.000E+00 ort =-0.570E-02 (trialstep = 0.377E+00) search vector abs. value= 0.379E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.996345493169E+03 -0.63265E-01 -0.42931E+01 1792 0.107E+01 0.208E+00 DAV: 2 -0.996424300211E+03 -0.78807E-01 -0.91323E-01 2112 0.147E+00 0.103E+00 DAV: 3 -0.996417606595E+03 0.66936E-02 -0.24166E-02 2176 0.312E-01 0.555E-01 DAV: 4 -0.996416029924E+03 0.15767E-02 -0.13617E-02 2112 0.225E-01 0.198E-01 DAV: 5 -0.996415973510E+03 0.56415E-04 -0.28593E-03 2304 0.116E-01 0.848E-02 DAV: 6 -0.996416054657E+03 -0.81147E-04 -0.47028E-04 2080 0.379E-02 0.444E-02 DAV: 7 -0.996416136145E+03 -0.81488E-04 -0.59539E-05 2080 0.220E-02 0.192E-02 DAV: 8 -0.996416247507E+03 -0.11136E-03 -0.42406E-05 2176 0.189E-02 0.851E-03 DAV: 9 -0.996416321764E+03 -0.74257E-04 -0.18892E-05 1920 0.105E-02 0.699E-03 DAV: 10 -0.996416383225E+03 -0.61461E-04 -0.14380E-06 1472 0.546E-03 0.423E-03 DAV: 11 -0.996416474040E+03 -0.90814E-04 -0.11326E-05 1728 0.961E-03 0.332E-03 DAV: 12 -0.996416495942E+03 -0.21903E-04 -0.30845E-06 1504 0.417E-03 0.185E-03 DAV: 13 -0.996416520414E+03 -0.24472E-04 0.62661E-07 1408 0.294E-03 0.119E-03 DAV: 14 -0.996416539493E+03 -0.19079E-04 0.89167E-07 1472 0.199E-03 0.120E-03 DAV: 15 -0.996416549788E+03 -0.10295E-04 0.17999E-06 1472 0.126E-03 0.639E-04 DAV: 16 -0.996416557032E+03 -0.72437E-05 0.19900E-06 1440 0.934E-04 34 F= -.10050336E+04 E0= -.10050336E+04 d E =-.147253E+00 trial-energy change: -0.147253 1 .order -0.147203 -0.221822 -0.072583 step: 0.5596(harm= 0.5596) dis= 0.05936 next Energy= -1005.051247 (dE=-0.165E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.996411362105E+03 0.51877E-02 -0.10153E+01 1792 0.521E+00 0.101E+00 DAV: 2 -0.996429641049E+03 -0.18279E-01 -0.21414E-01 2048 0.715E-01 0.497E-01 DAV: 3 -0.996428000942E+03 0.16401E-02 -0.56164E-03 2144 0.151E-01 0.267E-01 DAV: 4 -0.996427598244E+03 0.40270E-03 -0.32008E-03 2080 0.110E-01 0.923E-02 DAV: 5 -0.996427578191E+03 0.20053E-04 -0.66134E-04 2272 0.563E-02 0.399E-02 DAV: 6 -0.996427596204E+03 -0.18013E-04 -0.11321E-04 2016 0.186E-02 0.218E-02 DAV: 7 -0.996427618713E+03 -0.22509E-04 -0.99189E-06 1536 0.107E-02 0.970E-03 DAV: 8 -0.996427653539E+03 -0.34826E-04 -0.10531E-05 1568 0.992E-03 0.425E-03 DAV: 9 -0.996427680337E+03 -0.26799E-04 -0.46632E-06 1472 0.610E-03 0.311E-03 DAV: 10 -0.996427700250E+03 -0.19913E-04 0.33782E-07 1472 0.329E-03 0.208E-03 DAV: 11 -0.996427726038E+03 -0.25788E-04 -0.45975E-07 1440 0.407E-03 0.117E-03 DAV: 12 -0.996427735661E+03 -0.96234E-05 0.56667E-07 1472 0.229E-03 35 F= -.10050512E+04 E0= -.10050512E+04 d E =-.164777E+00 curvature: -1.80 expect dE=-0.108E+01 dE for cont linesearch -0.174E-05 trial: gam= 0.97780 g(F)= 0.602E+00 g(S)= 0.000E+00 ort =-0.192E-02 (trialstep = 0.371E+00) search vector abs. value= 0.422E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.996505719916E+03 -0.77994E-01 -0.47184E+01 1792 0.113E+01 0.179E+00 DAV: 2 -0.996590667519E+03 -0.84948E-01 -0.94113E-01 2112 0.150E+00 0.919E-01 DAV: 3 -0.996584706415E+03 0.59611E-02 -0.20582E-02 2176 0.282E-01 0.539E-01 DAV: 4 -0.996583274719E+03 0.14317E-02 -0.14432E-02 2080 0.237E-01 0.179E-01 DAV: 5 -0.996583351018E+03 -0.76299E-04 -0.31207E-03 2272 0.115E-01 0.827E-02 DAV: 6 -0.996583473255E+03 -0.12224E-03 -0.55053E-04 2080 0.398E-02 0.460E-02 DAV: 7 -0.996583572902E+03 -0.99647E-04 -0.41642E-05 2048 0.188E-02 0.222E-02 DAV: 8 -0.996583702901E+03 -0.13000E-03 -0.41587E-05 2080 0.171E-02 0.859E-03 DAV: 9 -0.996583780002E+03 -0.77101E-04 -0.13297E-05 1632 0.943E-03 0.561E-03 DAV: 10 -0.996583848856E+03 -0.68853E-04 -0.35456E-06 1504 0.582E-03 0.376E-03 DAV: 11 -0.996583918724E+03 -0.69868E-04 -0.36710E-06 1504 0.632E-03 0.186E-03 DAV: 12 -0.996583960806E+03 -0.42082E-04 -0.27178E-06 1472 0.496E-03 0.153E-03 DAV: 13 -0.996583976333E+03 -0.15527E-04 0.66461E-07 1504 0.221E-03 0.198E-03 DAV: 14 -0.996583979905E+03 -0.35715E-05 0.20782E-06 1536 0.808E-04 36 F= -.10052207E+04 E0= -.10052207E+04 d E =-.169561E+00 trial-energy change: -0.169561 1 .order -0.169457 -0.222688 -0.116226 step: 0.7757(harm= 0.7757) dis= 0.09257 next Energy= -1005.284071 (dE=-0.233E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.996539287869E+03 0.44688E-01 -0.56239E+01 1792 0.123E+01 0.195E+00 DAV: 2 -0.996640486878E+03 -0.10120E+00 -0.11221E+00 2112 0.163E+00 0.100E+00 DAV: 3 -0.996633311340E+03 0.71755E-02 -0.24578E-02 2208 0.307E-01 0.586E-01 DAV: 4 -0.996631587927E+03 0.17234E-02 -0.17222E-02 2080 0.258E-01 0.195E-01 DAV: 5 -0.996631673288E+03 -0.85361E-04 -0.37170E-03 2240 0.125E-01 0.879E-02 DAV: 6 -0.996631819421E+03 -0.14613E-03 -0.67733E-04 2048 0.440E-02 0.490E-02 DAV: 7 -0.996631932064E+03 -0.11264E-03 -0.50427E-05 2144 0.207E-02 0.242E-02 DAV: 8 -0.996632085617E+03 -0.15355E-03 -0.52235E-05 2080 0.189E-02 0.957E-03 DAV: 9 -0.996632171727E+03 -0.86111E-04 -0.16984E-05 1664 0.102E-02 0.631E-03 DAV: 10 -0.996632253212E+03 -0.81485E-04 -0.45945E-06 1504 0.635E-03 0.423E-03 DAV: 11 -0.996632338695E+03 -0.85483E-04 -0.62839E-06 1632 0.740E-03 0.215E-03 DAV: 12 -0.996632382955E+03 -0.44260E-04 -0.29703E-06 1472 0.501E-03 0.152E-03 DAV: 13 -0.996632405814E+03 -0.22860E-04 0.47059E-07 1472 0.249E-03 0.157E-03 DAV: 14 -0.996632419902E+03 -0.14088E-04 0.17159E-06 1504 0.127E-03 0.967E-04 DAV: 15 -0.996632438786E+03 -0.18884E-04 0.13514E-06 1408 0.154E-03 0.790E-04 DAV: 16 -0.996632442021E+03 -0.32349E-05 0.21393E-06 1568 0.808E-04 37 F= -.10052842E+04 E0= -.10052842E+04 d E =-.232985E+00 curvature: -2.73 expect dE=-0.214E+01 dE for cont linesearch -0.269E-05 trial: gam= 1.29942 g(F)= 0.785E+00 g(S)= 0.000E+00 ort =-0.204E-02 (trialstep = 0.241E+00) search vector abs. value= 0.791E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.996704791042E+03 -0.72352E-01 -0.39612E+01 1792 0.103E+01 0.167E+00 DAV: 2 -0.996776170951E+03 -0.71380E-01 -0.81164E-01 2112 0.139E+00 0.849E-01 DAV: 3 -0.996771174776E+03 0.49962E-02 -0.16375E-02 2208 0.251E-01 0.496E-01 DAV: 4 -0.996769781102E+03 0.13937E-02 -0.13103E-02 2144 0.221E-01 0.152E-01 DAV: 5 -0.996769804882E+03 -0.23780E-04 -0.25853E-03 2208 0.105E-01 0.794E-02 DAV: 6 -0.996769888873E+03 -0.83990E-04 -0.60121E-04 2048 0.425E-02 0.429E-02 DAV: 7 -0.996769951821E+03 -0.62948E-04 -0.44864E-05 2176 0.196E-02 0.224E-02 DAV: 8 -0.996770050490E+03 -0.98669E-04 -0.35586E-05 2080 0.166E-02 0.812E-03 DAV: 9 -0.996770109152E+03 -0.58661E-04 -0.11354E-05 1568 0.911E-03 0.519E-03 DAV: 10 -0.996770161990E+03 -0.52839E-04 -0.24414E-06 1440 0.575E-03 0.340E-03 DAV: 11 -0.996770223215E+03 -0.61225E-04 -0.34878E-06 1504 0.712E-03 0.184E-03 DAV: 12 -0.996770258435E+03 -0.35220E-04 -0.32410E-06 1504 0.549E-03 0.112E-03 DAV: 13 -0.996770274263E+03 -0.15828E-04 0.11845E-07 1472 0.265E-03 0.133E-03 DAV: 14 -0.996770280932E+03 -0.66684E-05 0.18026E-06 1504 0.105E-03 38 F= -.10054326E+04 E0= -.10054326E+04 d E =-.148452E+00 trial-energy change: -0.148452 1 .order -0.148855 -0.188769 -0.108941 step: 0.5970(harm= 0.5703) dis= 0.10263 next Energy= -1005.511672 (dE=-0.228E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.996683851413E+03 0.86423E-01 -0.86074E+01 1792 0.152E+01 0.246E+00 DAV: 2 -0.996841581133E+03 -0.15773E+00 -0.17880E+00 2112 0.206E+00 0.125E+00 DAV: 3 -0.996830944959E+03 0.10636E-01 -0.36492E-02 2208 0.372E-01 0.733E-01 DAV: 4 -0.996828013267E+03 0.29317E-02 -0.28380E-02 2080 0.324E-01 0.227E-01 DAV: 5 -0.996828075475E+03 -0.62207E-04 -0.55477E-03 2176 0.155E-01 0.117E-01 DAV: 6 -0.996828262833E+03 -0.18736E-03 -0.13900E-03 2112 0.636E-02 0.640E-02 DAV: 7 -0.996828380364E+03 -0.11753E-03 -0.11725E-04 2240 0.301E-02 0.338E-02 DAV: 8 -0.996828568028E+03 -0.18766E-03 -0.80364E-05 2112 0.240E-02 0.128E-02 DAV: 9 -0.996828673970E+03 -0.10594E-03 -0.32280E-05 2144 0.135E-02 0.814E-03 DAV: 10 -0.996828759260E+03 -0.85290E-04 -0.30140E-06 1472 0.692E-03 0.531E-03 DAV: 11 -0.996828884233E+03 -0.12497E-03 -0.12458E-05 1728 0.109E-02 0.286E-03 DAV: 12 -0.996828939845E+03 -0.55612E-04 -0.62650E-06 1536 0.708E-03 0.181E-03 DAV: 13 -0.996828975781E+03 -0.35935E-04 -0.19993E-06 1472 0.427E-03 0.178E-03 DAV: 14 -0.996828990765E+03 -0.14984E-04 0.11564E-06 1504 0.181E-03 0.139E-03 DAV: 15 -0.996829009187E+03 -0.18422E-04 0.13493E-06 1440 0.143E-03 0.637E-04 DAV: 16 -0.996829018361E+03 -0.91738E-05 0.19543E-06 1504 0.934E-04 39 F= -.10055074E+04 E0= -.10055074E+04 d E =-.223228E+00 curvature: -2.86 expect dE=-0.188E+01 dE for cont linesearch -0.395E-03 trial: gam= 0.86245 g(F)= 0.657E+00 g(S)= 0.000E+00 ort =-0.330E-01 (trialstep = 0.312E+00) search vector abs. value= 0.648E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.996864244856E+03 -0.35236E-01 -0.51658E+01 1792 0.118E+01 0.216E+00 DAV: 2 -0.996961607481E+03 -0.97363E-01 -0.10865E+00 2112 0.161E+00 0.101E+00 DAV: 3 -0.996954925653E+03 0.66818E-02 -0.23815E-02 2176 0.306E-01 0.561E-01 DAV: 4 -0.996953313625E+03 0.16120E-02 -0.14915E-02 2112 0.238E-01 0.180E-01 DAV: 5 -0.996953359755E+03 -0.46131E-04 -0.29192E-03 2208 0.114E-01 0.898E-02 DAV: 6 -0.996953446978E+03 -0.87222E-04 -0.56551E-04 2112 0.397E-02 0.508E-02 DAV: 7 -0.996953509958E+03 -0.62980E-04 -0.52169E-05 2272 0.204E-02 0.249E-02 DAV: 8 -0.996953604275E+03 -0.94317E-04 -0.41587E-05 2048 0.162E-02 0.952E-03 DAV: 9 -0.996953659853E+03 -0.55579E-04 -0.10903E-05 1600 0.843E-03 0.610E-03 DAV: 10 -0.996953713749E+03 -0.53896E-04 -0.28420E-06 1472 0.521E-03 0.389E-03 DAV: 11 -0.996953774362E+03 -0.60613E-04 -0.38514E-06 1504 0.641E-03 0.225E-03 DAV: 12 -0.996953808346E+03 -0.33984E-04 -0.32518E-06 1472 0.481E-03 0.137E-03 DAV: 13 -0.996953829100E+03 -0.20753E-04 0.35883E-07 1504 0.258E-03 0.150E-03 DAV: 14 -0.996953838216E+03 -0.91165E-05 0.16609E-06 1472 0.115E-03 40 F= -.10056430E+04 E0= -.10056430E+04 d E =-.135616E+00 trial-energy change: -0.135616 1 .order -0.135535 -0.196415 -0.074654 step: 0.5038(harm= 0.5038) dis= 0.07890 next Energy= -1005.665804 (dE=-0.158E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.996936775839E+03 0.17053E-01 -0.19404E+01 1792 0.724E+00 0.132E+00 DAV: 2 -0.996972986277E+03 -0.36210E-01 -0.40582E-01 2112 0.985E-01 0.618E-01 DAV: 3 -0.996970427925E+03 0.25584E-02 -0.88012E-03 2144 0.186E-01 0.341E-01 DAV: 4 -0.996969805206E+03 0.62272E-03 -0.56009E-03 2112 0.146E-01 0.108E-01 DAV: 5 -0.996969816173E+03 -0.10967E-04 -0.10770E-03 2176 0.687E-02 0.552E-02 DAV: 6 -0.996969848179E+03 -0.32007E-04 -0.21986E-04 2080 0.247E-02 0.313E-02 DAV: 7 -0.996969874247E+03 -0.26067E-04 -0.16678E-05 1632 0.126E-02 0.158E-02 DAV: 8 -0.996969917205E+03 -0.42959E-04 -0.19453E-05 1760 0.109E-02 0.634E-03 DAV: 9 -0.996969943255E+03 -0.26050E-04 -0.39267E-06 1504 0.586E-03 0.371E-03 DAV: 10 -0.996969967501E+03 -0.24246E-04 -0.23297E-07 1440 0.345E-03 0.263E-03 DAV: 11 -0.996969995214E+03 -0.27713E-04 -0.61779E-08 1440 0.369E-03 0.143E-03 DAV: 12 -0.996970014154E+03 -0.18940E-04 0.13006E-07 1472 0.317E-03 0.775E-04 DAV: 13 -0.996970025752E+03 -0.11599E-04 0.13056E-06 1472 0.182E-03 0.930E-04 DAV: 14 -0.996970029460E+03 -0.37079E-05 0.20842E-06 1504 0.763E-04 41 F= -.10056659E+04 E0= -.10056659E+04 d E =-.158476E+00 curvature: -2.60 expect dE=-0.128E+01 dE for cont linesearch -0.299E-05 trial: gam= 0.61759 g(F)= 0.491E+00 g(S)= 0.000E+00 ort =-0.273E-02 (trialstep = 0.351E+00) search vector abs. value= 0.296E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.997037487754E+03 -0.67462E-01 -0.30220E+01 1792 0.906E+00 0.153E+00 DAV: 2 -0.997092610145E+03 -0.55122E-01 -0.62601E-01 2112 0.123E+00 0.753E-01 DAV: 3 -0.997088372858E+03 0.42373E-02 -0.14737E-02 2176 0.238E-01 0.417E-01 DAV: 4 -0.997087326930E+03 0.10459E-02 -0.76949E-03 2112 0.175E-01 0.134E-01 DAV: 5 -0.997087392373E+03 -0.65443E-04 -0.15433E-03 2240 0.828E-02 0.627E-02 DAV: 6 -0.997087453064E+03 -0.60691E-04 -0.29806E-04 2112 0.308E-02 0.393E-02 DAV: 7 -0.997087507935E+03 -0.54872E-04 -0.25740E-05 2112 0.153E-02 0.195E-02 DAV: 8 -0.997087597247E+03 -0.89312E-04 -0.21648E-05 1952 0.145E-02 0.659E-03 DAV: 9 -0.997087654456E+03 -0.57209E-04 -0.92351E-06 1536 0.828E-03 0.461E-03 DAV: 10 -0.997087712012E+03 -0.57555E-04 -0.20703E-06 1440 0.567E-03 0.311E-03 DAV: 11 -0.997087773941E+03 -0.61930E-04 -0.27756E-06 1440 0.636E-03 0.162E-03 DAV: 12 -0.997087811397E+03 -0.37455E-04 -0.28001E-06 1472 0.470E-03 0.125E-03 DAV: 13 -0.997087826701E+03 -0.15304E-04 0.86267E-07 1504 0.201E-03 0.139E-03 DAV: 14 -0.997087834498E+03 -0.77976E-05 0.19154E-06 1472 0.902E-04 42 F= -.10057923E+04 E0= -.10057923E+04 d E =-.126430E+00 trial-energy change: -0.126430 1 .order -0.126238 -0.171652 -0.080824 step: 0.6627(harm= 0.6627) dis= 0.06519 next Energy= -1005.828059 (dE=-0.162E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.997075951917E+03 0.11875E-01 -0.23930E+01 1792 0.806E+00 0.137E+00 DAV: 2 -0.997119416324E+03 -0.43464E-01 -0.49538E-01 2080 0.110E+00 0.670E-01 DAV: 3 -0.997116037610E+03 0.33787E-02 -0.11669E-02 2176 0.212E-01 0.373E-01 DAV: 4 -0.997115197097E+03 0.84051E-03 -0.62002E-03 2112 0.157E-01 0.120E-01 DAV: 5 -0.997115243518E+03 -0.46422E-04 -0.12534E-03 2208 0.744E-02 0.563E-02 DAV: 6 -0.997115292488E+03 -0.48970E-04 -0.23957E-04 2112 0.276E-02 0.347E-02 DAV: 7 -0.997115337896E+03 -0.45407E-04 -0.19222E-05 2048 0.135E-02 0.176E-02 DAV: 8 -0.997115414592E+03 -0.76696E-04 -0.17802E-05 1856 0.132E-02 0.582E-03 DAV: 9 -0.997115464359E+03 -0.49767E-04 -0.72991E-06 1536 0.762E-03 0.416E-03 DAV: 10 -0.997115513743E+03 -0.49383E-04 -0.13051E-06 1440 0.519E-03 0.283E-03 DAV: 11 -0.997115565459E+03 -0.51716E-04 -0.15579E-06 1440 0.552E-03 0.160E-03 DAV: 12 -0.997115599703E+03 -0.34244E-04 -0.16840E-06 1472 0.438E-03 0.119E-03 DAV: 13 -0.997115610508E+03 -0.10805E-04 0.11255E-06 1536 0.179E-03 0.201E-03 DAV: 14 -0.997115610021E+03 0.48653E-06 0.21508E-06 1504 0.742E-04 43 F= -.10058278E+04 E0= -.10058278E+04 d E =-.161904E+00 curvature: -2.00 expect dE=-0.115E+01 dE for cont linesearch -0.160E-04 trial: gam= 1.19483 g(F)= 0.575E+00 g(S)= 0.000E+00 ort =-0.486E-02 (trialstep = 0.255E+00) search vector abs. value= 0.479E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.997179332546E+03 -0.63722E-01 -0.27405E+01 1792 0.863E+00 0.136E+00 DAV: 2 -0.997229669698E+03 -0.50337E-01 -0.56585E-01 2112 0.117E+00 0.676E-01 DAV: 3 -0.997226248332E+03 0.34214E-02 -0.11543E-02 2176 0.212E-01 0.396E-01 DAV: 4 -0.997225222596E+03 0.10257E-02 -0.78364E-03 2080 0.178E-01 0.120E-01 DAV: 5 -0.997225253768E+03 -0.31172E-04 -0.16852E-03 2240 0.859E-02 0.627E-02 DAV: 6 -0.997225296658E+03 -0.42890E-04 -0.34499E-04 2112 0.329E-02 0.394E-02 DAV: 7 -0.997225335756E+03 -0.39098E-04 -0.25732E-05 2080 0.162E-02 0.207E-02 DAV: 8 -0.997225411211E+03 -0.75455E-04 -0.24591E-05 2016 0.156E-02 0.715E-03 DAV: 9 -0.997225465890E+03 -0.54679E-04 -0.99412E-06 1472 0.910E-03 0.476E-03 DAV: 10 -0.997225524006E+03 -0.58116E-04 -0.33258E-06 1440 0.692E-03 0.319E-03 DAV: 11 -0.997225576894E+03 -0.52888E-04 -0.31517E-06 1504 0.629E-03 0.173E-03 DAV: 12 -0.997225615148E+03 -0.38254E-04 -0.18723E-06 1504 0.467E-03 0.118E-03 DAV: 13 -0.997225630162E+03 -0.15015E-04 0.85534E-07 1536 0.203E-03 0.133E-03 DAV: 14 -0.997225638525E+03 -0.83625E-05 0.19064E-06 1472 0.952E-04 44 F= -.10059458E+04 E0= -.10059458E+04 d E =-.118038E+00 trial-energy change: -0.118038 1 .order -0.118033 -0.145362 -0.090703 step: 0.6789(harm= 0.6789) dis= 0.08031 next Energy= -1006.021053 (dE=-0.193E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.997156708908E+03 0.68921E-01 -0.75452E+01 1792 0.143E+01 0.226E+00 DAV: 2 -0.997297487652E+03 -0.14078E+00 -0.15755E+00 2112 0.195E+00 0.113E+00 DAV: 3 -0.997288182551E+03 0.93051E-02 -0.32474E-02 2176 0.355E-01 0.659E-01 DAV: 4 -0.997285434897E+03 0.27477E-02 -0.21839E-02 2112 0.297E-01 0.203E-01 DAV: 5 -0.997285525029E+03 -0.90132E-04 -0.46747E-03 2240 0.144E-01 0.104E-01 DAV: 6 -0.997285641646E+03 -0.11662E-03 -0.10039E-03 2112 0.558E-02 0.650E-02 DAV: 7 -0.997285729471E+03 -0.87825E-04 -0.82193E-05 2208 0.277E-02 0.339E-02 DAV: 8 -0.997285894123E+03 -0.16465E-03 -0.71296E-05 2080 0.251E-02 0.123E-02 DAV: 9 -0.997286012886E+03 -0.11876E-03 -0.35401E-05 2112 0.148E-02 0.838E-03 DAV: 10 -0.997286120816E+03 -0.10793E-03 -0.43535E-06 1440 0.892E-03 0.542E-03 DAV: 11 -0.997286250601E+03 -0.12979E-03 -0.12832E-05 1792 0.110E-02 0.320E-03 DAV: 12 -0.997286308312E+03 -0.57711E-04 -0.60728E-06 1536 0.646E-03 0.218E-03 DAV: 13 -0.997286356181E+03 -0.47868E-04 -0.13035E-06 1504 0.417E-03 0.161E-03 DAV: 14 -0.997286381072E+03 -0.24891E-04 0.69301E-07 1536 0.211E-03 0.151E-03 DAV: 15 -0.997286402384E+03 -0.21312E-04 0.12765E-06 1472 0.142E-03 0.843E-04 DAV: 16 -0.997286416803E+03 -0.14419E-04 0.17782E-06 1504 0.966E-04 0.533E-04 DAV: 17 -0.997286426185E+03 -0.93816E-05 0.20303E-06 1408 0.791E-04 45 F= -.10060195E+04 E0= -.10060195E+04 d E =-.191737E+00 curvature: -2.86 expect dE=-0.200E+01 dE for cont linesearch -0.948E-04 trial: gam= 1.18338 g(F)= 0.700E+00 g(S)= 0.000E+00 ort =-0.126E-01 (trialstep = 0.221E+00) search vector abs. value= 0.738E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.997348079055E+03 -0.61662E-01 -0.30156E+01 1792 0.900E+00 0.133E+00 DAV: 2 -0.997403221909E+03 -0.55143E-01 -0.62021E-01 2048 0.121E+00 0.690E-01 DAV: 3 -0.997399943828E+03 0.32781E-02 -0.12072E-02 2176 0.213E-01 0.404E-01 DAV: 4 -0.997399085490E+03 0.85834E-03 -0.82970E-03 2016 0.175E-01 0.136E-01 DAV: 5 -0.997399122097E+03 -0.36607E-04 -0.15708E-03 2240 0.846E-02 0.606E-02 DAV: 6 -0.997399196727E+03 -0.74631E-04 -0.35168E-04 2048 0.320E-02 0.335E-02 DAV: 7 -0.997399254112E+03 -0.57385E-04 -0.31304E-05 2080 0.156E-02 0.156E-02 DAV: 8 -0.997399332168E+03 -0.78056E-04 -0.23374E-05 2080 0.118E-02 0.656E-03 DAV: 9 -0.997399383268E+03 -0.51100E-04 -0.50518E-06 1504 0.649E-03 0.426E-03 DAV: 10 -0.997399442675E+03 -0.59407E-04 -0.23947E-06 1472 0.498E-03 0.261E-03 DAV: 11 -0.997399494299E+03 -0.51624E-04 -0.29136E-06 1440 0.508E-03 0.161E-03 DAV: 12 -0.997399524161E+03 -0.29862E-04 -0.12996E-06 1504 0.352E-03 0.144E-03 DAV: 13 -0.997399535500E+03 -0.11339E-04 0.13449E-06 1504 0.155E-03 0.146E-03 DAV: 14 -0.997399546111E+03 -0.10611E-04 0.17989E-06 1408 0.990E-04 0.794E-04 DAV: 15 -0.997399555560E+03 -0.94492E-05 0.18054E-06 1440 0.991E-04 46 F= -.10061402E+04 E0= -.10061402E+04 d E =-.120689E+00 trial-energy change: -0.120689 1 .order -0.120931 -0.151317 -0.090545 step: 0.5496(harm= 0.5496) dis= 0.07194 next Energy= -1006.207883 (dE=-0.188E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.997341517279E+03 0.58029E-01 -0.66883E+01 1792 0.134E+01 0.200E+00 DAV: 2 -0.997465292721E+03 -0.12378E+00 -0.13907E+00 2112 0.180E+00 0.103E+00 DAV: 3 -0.997458182209E+03 0.71105E-02 -0.27429E-02 2208 0.319E-01 0.603E-01 DAV: 4 -0.997456300701E+03 0.18815E-02 -0.18579E-02 2048 0.261E-01 0.206E-01 DAV: 5 -0.997456374648E+03 -0.73947E-04 -0.34677E-03 2176 0.126E-01 0.930E-02 DAV: 6 -0.997456538499E+03 -0.16385E-03 -0.88820E-04 2048 0.504E-02 0.506E-02 DAV: 7 -0.997456645155E+03 -0.10666E-03 -0.84453E-05 2176 0.246E-02 0.244E-02 DAV: 8 -0.997456793939E+03 -0.14878E-03 -0.56764E-05 2112 0.176E-02 0.106E-02 DAV: 9 -0.997456887359E+03 -0.93421E-04 -0.17502E-05 1920 0.989E-03 0.684E-03 DAV: 10 -0.997456989449E+03 -0.10209E-03 -0.30882E-06 1440 0.628E-03 0.409E-03 DAV: 11 -0.997457103600E+03 -0.11415E-03 -0.13258E-05 1856 0.838E-03 0.284E-03 DAV: 12 -0.997457146550E+03 -0.42950E-04 -0.36275E-06 1536 0.480E-03 0.201E-03 DAV: 13 -0.997457180166E+03 -0.33616E-04 0.39778E-09 1408 0.280E-03 0.164E-03 DAV: 14 -0.997457199316E+03 -0.19150E-04 0.12919E-06 1536 0.151E-03 0.138E-03 DAV: 15 -0.997457213484E+03 -0.14168E-04 0.15604E-06 1408 0.115E-03 0.822E-04 DAV: 16 -0.997457221666E+03 -0.81818E-05 0.20401E-06 1504 0.780E-04 47 F= -.10062085E+04 E0= -.10062085E+04 d E =-.189006E+00 curvature: -2.96 expect dE=-0.187E+01 dE for cont linesearch -0.918E-05 trial: gam= 0.76527 g(F)= 0.634E+00 g(S)= 0.000E+00 ort = 0.479E-02 (trialstep = 0.286E+00) search vector abs. value= 0.496E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.997538156783E+03 -0.80943E-01 -0.33659E+01 1792 0.963E+00 0.153E+00 DAV: 2 -0.997600048603E+03 -0.61892E-01 -0.68491E-01 2112 0.129E+00 0.810E-01 DAV: 3 -0.997595830088E+03 0.42185E-02 -0.13711E-02 2176 0.232E-01 0.470E-01 DAV: 4 -0.997594709270E+03 0.11208E-02 -0.10461E-02 2112 0.203E-01 0.142E-01 DAV: 5 -0.997594763247E+03 -0.53977E-04 -0.20991E-03 2208 0.947E-02 0.733E-02 DAV: 6 -0.997594842636E+03 -0.79390E-04 -0.51913E-04 2080 0.379E-02 0.397E-02 DAV: 7 -0.997594899733E+03 -0.57096E-04 -0.46383E-05 2048 0.177E-02 0.219E-02 DAV: 8 -0.997594994788E+03 -0.95056E-04 -0.29423E-05 2048 0.134E-02 0.864E-03 DAV: 9 -0.997595054369E+03 -0.59581E-04 -0.91811E-06 1536 0.806E-03 0.486E-03 DAV: 10 -0.997595119262E+03 -0.64893E-04 -0.35080E-06 1472 0.542E-03 0.364E-03 DAV: 11 -0.997595190342E+03 -0.71079E-04 -0.41063E-06 1568 0.611E-03 0.193E-03 DAV: 12 -0.997595230447E+03 -0.40105E-04 -0.30827E-06 1504 0.448E-03 0.127E-03 DAV: 13 -0.997595249126E+03 -0.18679E-04 0.60847E-07 1536 0.207E-03 0.152E-03 DAV: 14 -0.997595258318E+03 -0.91924E-05 0.18056E-06 1504 0.964E-04 48 F= -.10063549E+04 E0= -.10063549E+04 d E =-.146363E+00 trial-energy change: -0.146363 1 .order -0.146696 -0.182551 -0.110841 step: 0.7650(harm= 0.7293) dis= 0.08198 next Energy= -1006.445875 (dE=-0.237E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.997509953470E+03 0.85296E-01 -0.93862E+01 1792 0.161E+01 0.253E+00 DAV: 2 -0.997684087034E+03 -0.17413E+00 -0.19127E+00 2112 0.215E+00 0.135E+00 DAV: 3 -0.997672635428E+03 0.11452E-01 -0.38137E-02 2208 0.385E-01 0.789E-01 DAV: 4 -0.997669587405E+03 0.30480E-02 -0.28940E-02 2112 0.339E-01 0.239E-01 DAV: 5 -0.997669775843E+03 -0.18844E-03 -0.59076E-03 2272 0.158E-01 0.121E-01 DAV: 6 -0.997669971316E+03 -0.19547E-03 -0.12414E-03 2080 0.593E-02 0.660E-02 DAV: 7 -0.997670114788E+03 -0.14347E-03 -0.11276E-04 2176 0.276E-02 0.345E-02 DAV: 8 -0.997670335714E+03 -0.22093E-03 -0.81225E-05 2112 0.224E-02 0.129E-02 DAV: 9 -0.997670463726E+03 -0.12801E-03 -0.35396E-05 2176 0.129E-02 0.898E-03 DAV: 10 -0.997670573783E+03 -0.11006E-03 -0.30693E-06 1472 0.599E-03 0.616E-03 DAV: 11 -0.997670763261E+03 -0.18948E-03 -0.23580E-05 1920 0.112E-02 0.366E-03 DAV: 12 -0.997670823512E+03 -0.60251E-04 -0.63679E-06 1536 0.622E-03 0.211E-03 DAV: 13 -0.997670874135E+03 -0.50623E-04 -0.22745E-06 1536 0.389E-03 0.205E-03 DAV: 14 -0.997670901398E+03 -0.27263E-04 0.77238E-07 1504 0.188E-03 0.148E-03 DAV: 15 -0.997670928975E+03 -0.27577E-04 0.65857E-07 1472 0.173E-03 0.726E-04 DAV: 16 -0.997670938869E+03 -0.98937E-05 0.17990E-06 1536 0.977E-04 49 F= -.10064440E+04 E0= -.10064440E+04 d E =-.235509E+00 curvature: -2.82 expect dE=-0.254E+01 dE for cont linesearch -0.693E-04 trial: gam= 1.46185 g(F)= 0.900E+00 g(S)= 0.000E+00 ort =-0.110E-01 (trialstep = 0.165E+00) search vector abs. value= 0.115E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.997747780673E+03 -0.76852E-01 -0.25032E+01 1792 0.832E+00 0.125E+00 DAV: 2 -0.997793919077E+03 -0.46138E-01 -0.50833E-01 2112 0.112E+00 0.640E-01 DAV: 3 -0.997791187143E+03 0.27319E-02 -0.97257E-03 2176 0.193E-01 0.367E-01 DAV: 4 -0.997790607984E+03 0.57916E-03 -0.65832E-03 2112 0.155E-01 0.128E-01 DAV: 5 -0.997790665978E+03 -0.57994E-04 -0.12314E-03 2240 0.767E-02 0.543E-02 DAV: 6 -0.997790744254E+03 -0.78276E-04 -0.25939E-04 2016 0.280E-02 0.310E-02 DAV: 7 -0.997790793166E+03 -0.48912E-04 -0.23306E-05 1984 0.122E-02 0.152E-02 DAV: 8 -0.997790859364E+03 -0.66198E-04 -0.16803E-05 1792 0.933E-03 0.528E-03 DAV: 9 -0.997790899472E+03 -0.40108E-04 -0.32992E-06 1536 0.526E-03 0.327E-03 DAV: 10 -0.997790940870E+03 -0.41398E-04 -0.84798E-07 1408 0.359E-03 0.229E-03 DAV: 11 -0.997790979026E+03 -0.38156E-04 -0.61494E-07 1504 0.328E-03 0.126E-03 DAV: 12 -0.997791004728E+03 -0.25702E-04 0.25483E-07 1504 0.252E-03 0.750E-04 DAV: 13 -0.997791018803E+03 -0.14075E-04 0.14159E-06 1504 0.146E-03 0.631E-04 DAV: 14 -0.997791026394E+03 -0.75912E-05 0.19440E-06 1536 0.822E-04 50 F= -.10065705E+04 E0= -.10065705E+04 d E =-.126479E+00 trial-energy change: -0.126479 1 .order -0.126397 -0.146179 -0.106614 step: 0.6107(harm= 0.6107) dis= 0.10208 next Energy= -1006.714057 (dE=-0.270E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.997585954526E+03 0.20506E+00 -0.18177E+02 1792 0.225E+01 0.338E+00 DAV: 2 -0.997929700759E+03 -0.34375E+00 -0.37487E+00 2144 0.304E+00 0.173E+00 DAV: 3 -0.997910629521E+03 0.19071E-01 -0.73008E-02 2208 0.528E-01 0.100E+00 DAV: 4 -0.997906574451E+03 0.40551E-02 -0.47030E-02 2112 0.415E-01 0.356E-01 DAV: 5 -0.997907097166E+03 -0.52271E-03 -0.89033E-03 2272 0.206E-01 0.150E-01 DAV: 6 -0.997907624222E+03 -0.52706E-03 -0.18036E-03 2080 0.743E-02 0.834E-02 DAV: 7 -0.997907890525E+03 -0.26630E-03 -0.18897E-04 2048 0.329E-02 0.389E-02 DAV: 8 -0.997908209827E+03 -0.31930E-03 -0.13670E-04 2112 0.246E-02 0.146E-02 DAV: 9 -0.997908384352E+03 -0.17453E-03 -0.37583E-05 2176 0.136E-02 0.964E-03 DAV: 10 -0.997908545337E+03 -0.16098E-03 -0.77203E-06 1632 0.700E-03 0.608E-03 DAV: 11 -0.997908740595E+03 -0.19526E-03 -0.20052E-05 1856 0.959E-03 0.351E-03 DAV: 12 -0.997908843090E+03 -0.10250E-03 -0.82683E-06 1664 0.664E-03 0.211E-03 DAV: 13 -0.997908906709E+03 -0.63618E-04 -0.20991E-06 1472 0.382E-03 0.173E-03 DAV: 14 -0.997908943614E+03 -0.36906E-04 0.18814E-07 1504 0.210E-03 0.112E-03 DAV: 15 -0.997908966822E+03 -0.23208E-04 0.11756E-06 1504 0.142E-03 0.628E-04 DAV: 16 -0.997908980449E+03 -0.13627E-04 0.17628E-06 1472 0.969E-04 0.416E-04 DAV: 17 -0.997908990041E+03 -0.95918E-05 0.19643E-06 1504 0.712E-04 51 F= -.10067061E+04 E0= -.10067061E+04 d E =-.262090E+00 curvature: -3.96 expect dE=-0.363E+01 dE for cont linesearch -0.945E-03 trial: gam= 1.00340 g(F)= 0.917E+00 g(S)= 0.000E+00 ort =-0.523E-01 (trialstep = 0.236E+00) search vector abs. value= 0.124E+02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.997968072793E+03 -0.59092E-01 -0.53721E+01 1792 0.122E+01 0.177E+00 DAV: 2 -0.998067819283E+03 -0.99746E-01 -0.10926E+00 2112 0.162E+00 0.937E-01 DAV: 3 -0.998062239817E+03 0.55795E-02 -0.19759E-02 2208 0.273E-01 0.544E-01 DAV: 4 -0.998060922848E+03 0.13170E-02 -0.14667E-02 2176 0.232E-01 0.173E-01 DAV: 5 -0.998061008826E+03 -0.85978E-04 -0.27627E-03 2208 0.113E-01 0.793E-02 DAV: 6 -0.998061145015E+03 -0.13619E-03 -0.63763E-04 2112 0.441E-02 0.473E-02 DAV: 7 -0.998061223289E+03 -0.78274E-04 -0.56771E-05 2080 0.203E-02 0.250E-02 DAV: 8 -0.998061353806E+03 -0.13052E-03 -0.45799E-05 2080 0.176E-02 0.922E-03 DAV: 9 -0.998061442200E+03 -0.88394E-04 -0.16583E-05 1792 0.107E-02 0.609E-03 DAV: 10 -0.998061535735E+03 -0.93535E-04 -0.45104E-06 1472 0.767E-03 0.424E-03 DAV: 11 -0.998061627833E+03 -0.92097E-04 -0.69145E-06 1696 0.767E-03 0.255E-03 DAV: 12 -0.998061692963E+03 -0.65131E-04 -0.45966E-06 1536 0.598E-03 0.142E-03 DAV: 13 -0.998061724303E+03 -0.31340E-04 -0.63971E-07 1472 0.293E-03 0.164E-03 DAV: 14 -0.998061736812E+03 -0.12509E-04 0.15472E-06 1504 0.125E-03 0.124E-03 DAV: 15 -0.998061757945E+03 -0.21133E-04 0.12475E-06 1440 0.132E-03 0.570E-04 DAV: 16 -0.998061763677E+03 -0.57312E-05 0.21068E-06 1536 0.707E-04 52 F= -.10068669E+04 E0= -.10068669E+04 d E =-.160820E+00 trial-energy change: -0.160820 1 .order -0.160946 -0.204169 -0.117724 step: 0.5575(harm= 0.5575) dis= 0.09815 next Energy= -1006.947212 (dE=-0.241E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.997953791451E+03 0.10797E+00 -0.99534E+01 1792 0.165E+01 0.243E+00 DAV: 2 -0.998139982707E+03 -0.18619E+00 -0.20454E+00 2112 0.222E+00 0.127E+00 DAV: 3 -0.998129729994E+03 0.10253E-01 -0.37872E-02 2208 0.378E-01 0.738E-01 DAV: 4 -0.998127294278E+03 0.24357E-02 -0.27700E-02 2144 0.319E-01 0.239E-01 DAV: 5 -0.998127416904E+03 -0.12263E-03 -0.51137E-03 2240 0.154E-01 0.110E-01 DAV: 6 -0.998127651680E+03 -0.23478E-03 -0.12487E-03 2080 0.620E-02 0.646E-02 DAV: 7 -0.998127774378E+03 -0.12270E-03 -0.10886E-04 2112 0.283E-02 0.342E-02 DAV: 8 -0.998127980564E+03 -0.20619E-03 -0.87834E-05 2112 0.247E-02 0.127E-02 DAV: 9 -0.998128125122E+03 -0.14456E-03 -0.37138E-05 2112 0.153E-02 0.857E-03 DAV: 10 -0.998128259816E+03 -0.13469E-03 -0.69057E-06 1632 0.973E-03 0.597E-03 DAV: 11 -0.998128412241E+03 -0.15243E-03 -0.13698E-05 1888 0.109E-02 0.327E-03 DAV: 12 -0.998128505999E+03 -0.93759E-04 -0.89070E-06 1664 0.774E-03 0.195E-03 DAV: 13 -0.998128557150E+03 -0.51150E-04 -0.16607E-06 1504 0.393E-03 0.200E-03 DAV: 14 -0.998128580583E+03 -0.23434E-04 0.11028E-06 1536 0.169E-03 0.146E-03 DAV: 15 -0.998128612718E+03 -0.32134E-04 0.68805E-07 1472 0.160E-03 0.697E-04 DAV: 16 -0.998128621013E+03 -0.82955E-05 0.19181E-06 1536 0.853E-04 53 F= -.10069454E+04 E0= -.10069454E+04 d E =-.239266E+00 curvature: -3.98 expect dE=-0.372E+01 dE for cont linesearch -0.246E-04 trial: gam= 0.77228 g(F)= 0.935E+00 g(S)= 0.000E+00 ort =-0.873E-02 (trialstep = 0.300E+00) search vector abs. value= 0.829E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.998224241151E+03 -0.95628E-01 -0.57796E+01 1792 0.127E+01 0.212E+00 DAV: 2 -0.998333579921E+03 -0.10934E+00 -0.11896E+00 2112 0.171E+00 0.104E+00 DAV: 3 -0.998325987483E+03 0.75924E-02 -0.22192E-02 2208 0.300E-01 0.586E-01 DAV: 4 -0.998324300942E+03 0.16865E-02 -0.17646E-02 2144 0.268E-01 0.161E-01 DAV: 5 -0.998324380288E+03 -0.79346E-04 -0.35015E-03 2240 0.119E-01 0.951E-02 DAV: 6 -0.998324449232E+03 -0.68944E-04 -0.78405E-04 2112 0.474E-02 0.522E-02 DAV: 7 -0.998324506911E+03 -0.57679E-04 -0.72435E-05 2304 0.244E-02 0.274E-02 DAV: 8 -0.998324617609E+03 -0.11070E-03 -0.45121E-05 2080 0.195E-02 0.104E-02 DAV: 9 -0.998324705975E+03 -0.88366E-04 -0.20637E-05 1920 0.118E-02 0.677E-03 DAV: 10 -0.998324796128E+03 -0.90153E-04 -0.45942E-06 1536 0.836E-03 0.446E-03 DAV: 11 -0.998324902068E+03 -0.10594E-03 -0.10023E-05 1792 0.101E-02 0.315E-03 DAV: 12 -0.998324963206E+03 -0.61137E-04 -0.59725E-06 1536 0.693E-03 0.199E-03 DAV: 13 -0.998324995096E+03 -0.31890E-04 -0.13101E-06 1504 0.346E-03 0.240E-03 DAV: 14 -0.998325008788E+03 -0.13692E-04 0.14241E-06 1536 0.148E-03 0.186E-03 DAV: 15 -0.998325029412E+03 -0.20624E-04 0.10484E-06 1472 0.168E-03 0.100E-03 DAV: 16 -0.998325035874E+03 -0.64617E-05 0.21180E-06 1504 0.864E-04 54 F= -.10071523E+04 E0= -.10071523E+04 d E =-.206921E+00 trial-energy change: -0.206921 1 .order -0.206488 -0.278687 -0.134289 step: 0.5797(harm= 0.5797) dis= 0.08252 next Energy= -1007.214303 (dE=-0.269E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.998289981353E+03 0.35048E-01 -0.49960E+01 1792 0.118E+01 0.197E+00 DAV: 2 -0.998384129800E+03 -0.94148E-01 -0.10269E+00 2112 0.159E+00 0.966E-01 DAV: 3 -0.998377508503E+03 0.66213E-02 -0.19356E-02 2208 0.279E-01 0.552E-01 DAV: 4 -0.998375990027E+03 0.15185E-02 -0.15593E-02 2144 0.252E-01 0.151E-01 DAV: 5 -0.998376036749E+03 -0.46722E-04 -0.31313E-03 2240 0.112E-01 0.889E-02 DAV: 6 -0.998376088452E+03 -0.51702E-04 -0.69668E-04 2112 0.447E-02 0.488E-02 DAV: 7 -0.998376133922E+03 -0.45471E-04 -0.62506E-05 2240 0.227E-02 0.259E-02 DAV: 8 -0.998376227473E+03 -0.93550E-04 -0.39289E-05 2080 0.184E-02 0.966E-03 DAV: 9 -0.998376304604E+03 -0.77132E-04 -0.17334E-05 1760 0.111E-02 0.622E-03 DAV: 10 -0.998376386389E+03 -0.81785E-04 -0.49275E-06 1536 0.821E-03 0.418E-03 DAV: 11 -0.998376477038E+03 -0.90649E-04 -0.76887E-06 1728 0.913E-03 0.286E-03 DAV: 12 -0.998376532228E+03 -0.55190E-04 -0.51144E-06 1536 0.638E-03 0.187E-03 DAV: 13 -0.998376559375E+03 -0.27147E-04 -0.29220E-07 1504 0.297E-03 0.217E-03 DAV: 14 -0.998376572053E+03 -0.12678E-04 0.16751E-06 1536 0.127E-03 0.171E-03 DAV: 15 -0.998376590870E+03 -0.18818E-04 0.13320E-06 1440 0.148E-03 0.893E-04 DAV: 16 -0.998376597310E+03 -0.64395E-05 0.21425E-06 1504 0.802E-04 55 F= -.10072138E+04 E0= -.10072138E+04 d E =-.268419E+00 curvature: -2.59 expect dE=-0.224E+01 dE for cont linesearch -0.326E-04 trial: gam= 0.88855 g(F)= 0.866E+00 g(S)= 0.000E+00 ort =-0.102E-01 (trialstep = 0.356E+00) search vector abs. value= 0.740E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.998450658917E+03 -0.74068E-01 -0.67051E+01 1792 0.137E+01 0.228E+00 DAV: 2 -0.998577882615E+03 -0.12722E+00 -0.14055E+00 2112 0.187E+00 0.111E+00 DAV: 3 -0.998569976598E+03 0.79060E-02 -0.31072E-02 2240 0.342E-01 0.639E-01 DAV: 4 -0.998568254278E+03 0.17223E-02 -0.16598E-02 2144 0.252E-01 0.228E-01 DAV: 5 -0.998568391661E+03 -0.13738E-03 -0.32383E-03 2304 0.125E-01 0.923E-02 DAV: 6 -0.998568511930E+03 -0.12027E-03 -0.64655E-04 2144 0.440E-02 0.528E-02 DAV: 7 -0.998568561444E+03 -0.49514E-04 -0.66014E-05 2048 0.218E-02 0.246E-02 DAV: 8 -0.998568642474E+03 -0.81030E-04 -0.44716E-05 2080 0.172E-02 0.883E-03 DAV: 9 -0.998568700652E+03 -0.58178E-04 -0.15627E-05 1856 0.975E-03 0.611E-03 DAV: 10 -0.998568749893E+03 -0.49241E-04 -0.80970E-07 1408 0.499E-03 0.413E-03 DAV: 11 -0.998568823285E+03 -0.73392E-04 -0.51433E-06 1536 0.727E-03 0.232E-03 DAV: 12 -0.998568852530E+03 -0.29246E-04 -0.20946E-06 1536 0.403E-03 0.162E-03 DAV: 13 -0.998568882723E+03 -0.30192E-04 0.72177E-07 1472 0.302E-03 0.104E-03 DAV: 14 -0.998568904898E+03 -0.22175E-04 0.70276E-07 1536 0.194E-03 0.945E-04 DAV: 15 -0.998568913365E+03 -0.84666E-05 0.19881E-06 1504 0.992E-04 56 F= -.10074204E+04 E0= -.10074204E+04 d E =-.206566E+00 trial-energy change: -0.206566 1 .order -0.205504 -0.305260 -0.105748 step: 0.5364(harm= 0.5450) dis= 0.06957 next Energy= -1007.447232 (dE=-0.233E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.998558439345E+03 0.10466E-01 -0.17137E+01 1792 0.694E+00 0.115E+00 DAV: 2 -0.998590736456E+03 -0.32297E-01 -0.35777E-01 2112 0.944E-01 0.558E-01 DAV: 3 -0.998588677384E+03 0.20591E-02 -0.82007E-03 2208 0.175E-01 0.313E-01 DAV: 4 -0.998588251069E+03 0.42631E-03 -0.41463E-03 2112 0.126E-01 0.112E-01 DAV: 5 -0.998588283632E+03 -0.32563E-04 -0.79603E-04 2304 0.618E-02 0.458E-02 DAV: 6 -0.998588311063E+03 -0.27430E-04 -0.15658E-04 2080 0.219E-02 0.262E-02 DAV: 7 -0.998588324972E+03 -0.13909E-04 -0.12030E-05 1632 0.107E-02 0.124E-02 DAV: 8 -0.998588350334E+03 -0.25362E-04 -0.11594E-05 1472 0.933E-03 0.437E-03 DAV: 9 -0.998588371114E+03 -0.20780E-04 -0.36215E-06 1472 0.564E-03 0.295E-03 DAV: 10 -0.998588387423E+03 -0.16309E-04 0.67044E-07 1536 0.295E-03 0.221E-03 DAV: 11 -0.998588412683E+03 -0.25260E-04 0.22277E-07 1440 0.359E-03 0.108E-03 DAV: 12 -0.998588422372E+03 -0.96898E-05 0.10852E-06 1536 0.196E-03 57 F= -.10074469E+04 E0= -.10074469E+04 d E =-.233121E+00 curvature: -2.35 expect dE=-0.148E+01 dE for cont linesearch -0.342E-05 trial: gam= 0.63377 g(F)= 0.632E+00 g(S)= 0.000E+00 ort =-0.328E-02 (trialstep = 0.392E+00) search vector abs. value= 0.360E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.998665197871E+03 -0.76785E-01 -0.43781E+01 1792 0.111E+01 0.199E+00 DAV: 2 -0.998746442232E+03 -0.81244E-01 -0.93212E-01 2144 0.154E+00 0.101E+00 DAV: 3 -0.998739947815E+03 0.64944E-02 -0.23078E-02 2208 0.294E-01 0.579E-01 DAV: 4 -0.998738214933E+03 0.17329E-02 -0.13616E-02 2112 0.228E-01 0.180E-01 DAV: 5 -0.998738249139E+03 -0.34206E-04 -0.25085E-03 2240 0.108E-01 0.832E-02 DAV: 6 -0.998738309713E+03 -0.60574E-04 -0.62119E-04 2112 0.428E-02 0.498E-02 DAV: 7 -0.998738347687E+03 -0.37975E-04 -0.49648E-05 2144 0.196E-02 0.257E-02 DAV: 8 -0.998738430414E+03 -0.82727E-04 -0.35958E-05 2144 0.151E-02 0.796E-03 DAV: 9 -0.998738481115E+03 -0.50700E-04 -0.88382E-06 1504 0.737E-03 0.531E-03 DAV: 10 -0.998738537276E+03 -0.56162E-04 -0.19160E-06 1504 0.465E-03 0.338E-03 DAV: 11 -0.998738604372E+03 -0.67095E-04 -0.30360E-06 1472 0.550E-03 0.196E-03 DAV: 12 -0.998738655830E+03 -0.51459E-04 -0.40046E-06 1568 0.485E-03 0.134E-03 DAV: 13 -0.998738681945E+03 -0.26114E-04 0.46704E-07 1504 0.223E-03 0.145E-03 DAV: 14 -0.998738692058E+03 -0.10113E-04 0.18450E-06 1536 0.965E-04 0.958E-04 DAV: 15 -0.998738709052E+03 -0.16994E-04 0.15136E-06 1472 0.130E-03 0.564E-04 DAV: 16 -0.998738712890E+03 -0.38380E-05 0.22092E-06 1536 0.623E-04 58 F= -.10076079E+04 E0= -.10076079E+04 d E =-.160957E+00 trial-energy change: -0.160957 1 .order -0.161430 -0.246961 -0.075899 step: 0.5706(harm= 0.5663) dis= 0.04882 next Energy= -1007.625077 (dE=-0.178E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.998735974990E+03 0.27341E-02 -0.90417E+00 1792 0.506E+00 0.904E-01 DAV: 2 -0.998752641837E+03 -0.16667E-01 -0.19113E-01 2112 0.696E-01 0.454E-01 DAV: 3 -0.998751301440E+03 0.13404E-02 -0.47583E-03 2208 0.134E-01 0.254E-01 DAV: 4 -0.998750956832E+03 0.34461E-03 -0.26810E-03 2112 0.101E-01 0.792E-02 DAV: 5 -0.998750962198E+03 -0.53662E-05 -0.48902E-04 2272 0.475E-02 0.369E-02 DAV: 6 -0.998750973725E+03 -0.11527E-04 -0.11437E-04 2080 0.186E-02 0.223E-02 DAV: 7 -0.998750983214E+03 -0.94893E-05 -0.54718E-06 1536 0.839E-03 59 F= -.10076249E+04 E0= -.10076249E+04 d E =-.177942E+00 curvature: -1.62 expect dE=-0.928E+00 dE for cont linesearch -0.214E-05 trial: gam= 0.86702 g(F)= 0.574E+00 g(S)= 0.000E+00 ort =-0.218E-02 (trialstep = 0.428E+00) search vector abs. value= 0.327E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.998820716772E+03 -0.69743E-01 -0.47260E+01 1792 0.115E+01 0.208E+00 DAV: 2 -0.998906002714E+03 -0.85286E-01 -0.97622E-01 2144 0.156E+00 0.100E+00 DAV: 3 -0.998899277225E+03 0.67255E-02 -0.23278E-02 2240 0.299E-01 0.554E-01 DAV: 4 -0.998897782008E+03 0.14952E-02 -0.14254E-02 2112 0.231E-01 0.169E-01 DAV: 5 -0.998897834050E+03 -0.52043E-04 -0.24406E-03 2240 0.104E-01 0.870E-02 DAV: 6 -0.998897897444E+03 -0.63394E-04 -0.64663E-04 2112 0.438E-02 0.497E-02 DAV: 7 -0.998897922136E+03 -0.24692E-04 -0.47024E-05 2304 0.187E-02 0.281E-02 DAV: 8 -0.998897981797E+03 -0.59661E-04 -0.34675E-05 2048 0.141E-02 0.907E-03 DAV: 9 -0.998898018926E+03 -0.37129E-04 -0.63230E-06 1600 0.671E-03 0.527E-03 DAV: 10 -0.998898060937E+03 -0.42011E-04 -0.11121E-06 1440 0.446E-03 0.315E-03 DAV: 11 -0.998898099505E+03 -0.38568E-04 -0.12242E-06 1600 0.428E-03 0.182E-03 DAV: 12 -0.998898126344E+03 -0.26839E-04 -0.26492E-07 1472 0.313E-03 0.146E-03 DAV: 13 -0.998898139261E+03 -0.12917E-04 0.15157E-06 1536 0.140E-03 0.125E-03 DAV: 14 -0.998898148700E+03 -0.94398E-05 0.19525E-06 1472 0.929E-04 60 F= -.10077841E+04 E0= -.10077841E+04 d E =-.159277E+00 trial-energy change: -0.159277 1 .order -0.159623 -0.244684 -0.074562 step: 0.6155(harm= 0.6155) dis= 0.05650 next Energy= -1007.800815 (dE=-0.176E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.998895102781E+03 0.30365E-02 -0.90696E+00 1792 0.505E+00 0.909E-01 DAV: 2 -0.998911303954E+03 -0.16201E-01 -0.18550E-01 2112 0.680E-01 0.438E-01 DAV: 3 -0.998910038907E+03 0.12650E-02 -0.43751E-03 2208 0.130E-01 0.243E-01 DAV: 4 -0.998909759623E+03 0.27928E-03 -0.27260E-03 2112 0.102E-01 0.721E-02 DAV: 5 -0.998909767503E+03 -0.78800E-05 -0.47471E-04 2272 0.459E-02 0.379E-02 DAV: 6 -0.998909777220E+03 -0.97176E-05 -0.11917E-04 2112 0.190E-02 0.219E-02 DAV: 7 -0.998909781818E+03 -0.45981E-05 -0.53968E-06 1600 0.799E-03 61 F= -.10078009E+04 E0= -.10078009E+04 d E =-.176077E+00 curvature: -1.76 expect dE=-0.100E+01 dE for cont linesearch -0.134E-04 trial: gam= 0.94723 g(F)= 0.569E+00 g(S)= 0.000E+00 ort = 0.498E-02 (trialstep = 0.433E+00) search vector abs. value= 0.352E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.998984111557E+03 -0.74334E-01 -0.51067E+01 1792 0.120E+01 0.191E+00 DAV: 2 -0.999073916964E+03 -0.89805E-01 -0.10207E+00 2208 0.159E+00 0.936E-01 DAV: 3 -0.999067279340E+03 0.66376E-02 -0.25168E-02 2208 0.311E-01 0.533E-01 DAV: 4 -0.999065583117E+03 0.16962E-02 -0.13614E-02 2112 0.229E-01 0.191E-01 DAV: 5 -0.999065606426E+03 -0.23309E-04 -0.25881E-03 2272 0.111E-01 0.803E-02 DAV: 6 -0.999065660557E+03 -0.54131E-04 -0.59067E-04 2048 0.428E-02 0.501E-02 DAV: 7 -0.999065673812E+03 -0.13254E-04 -0.39890E-05 2176 0.195E-02 0.258E-02 DAV: 8 -0.999065718525E+03 -0.44713E-04 -0.31691E-05 2080 0.171E-02 0.832E-03 DAV: 9 -0.999065754874E+03 -0.36349E-04 -0.12522E-05 1632 0.100E-02 0.563E-03 DAV: 10 -0.999065785002E+03 -0.30129E-04 -0.17904E-06 1472 0.543E-03 0.411E-03 DAV: 11 -0.999065831342E+03 -0.46340E-04 -0.28538E-06 1536 0.770E-03 0.215E-03 DAV: 12 -0.999065845589E+03 -0.14247E-04 -0.19557E-06 1568 0.341E-03 0.189E-03 DAV: 13 -0.999065863606E+03 -0.18017E-04 0.11795E-06 1408 0.261E-03 0.119E-03 DAV: 14 -0.999065879138E+03 -0.15533E-04 0.11225E-06 1472 0.184E-03 0.733E-04 DAV: 15 -0.999065883930E+03 -0.47913E-05 0.20203E-06 1568 0.103E-03 62 F= -.10079701E+04 E0= -.10079701E+04 d E =-.169184E+00 trial-energy change: -0.169184 1 .order -0.168582 -0.248482 -0.088681 step: 0.6660(harm= 0.6740) dis= 0.06368 next Energy= -1007.993987 (dE=-0.193E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.999060300825E+03 0.55783E-02 -0.14684E+01 1792 0.642E+00 0.102E+00 DAV: 2 -0.999085865079E+03 -0.25564E-01 -0.29150E-01 2112 0.848E-01 0.502E-01 DAV: 3 -0.999083951988E+03 0.19131E-02 -0.71672E-03 2208 0.166E-01 0.286E-01 DAV: 4 -0.999083467015E+03 0.48497E-03 -0.39697E-03 2112 0.124E-01 0.994E-02 DAV: 5 -0.999083472938E+03 -0.59230E-05 -0.75960E-04 2304 0.594E-02 0.430E-02 DAV: 6 -0.999083486231E+03 -0.13292E-04 -0.16316E-04 2080 0.225E-02 0.267E-02 DAV: 7 -0.999083490474E+03 -0.42435E-05 -0.74805E-06 1600 0.999E-03 63 F= -.10079942E+04 E0= -.10079942E+04 d E =-.193247E+00 curvature: -2.06 expect dE=-0.103E+01 dE for cont linesearch -0.149E-05 trial: gam= 0.86957 g(F)= 0.501E+00 g(S)= 0.000E+00 ort = 0.159E-02 (trialstep = 0.480E+00) search vector abs. value= 0.316E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.999116767763E+03 -0.33282E-01 -0.60560E+01 1792 0.131E+01 0.229E+00 DAV: 2 -0.999228563691E+03 -0.11180E+00 -0.12652E+00 2112 0.178E+00 0.117E+00 DAV: 3 -0.999219445429E+03 0.91183E-02 -0.28342E-02 2208 0.337E-01 0.677E-01 DAV: 4 -0.999216850288E+03 0.25951E-02 -0.19674E-02 2112 0.276E-01 0.213E-01 DAV: 5 -0.999216818742E+03 0.31546E-04 -0.38689E-03 2336 0.133E-01 0.100E-01 DAV: 6 -0.999216888530E+03 -0.69788E-04 -0.79063E-04 2112 0.481E-02 0.551E-02 DAV: 7 -0.999216942566E+03 -0.54036E-04 -0.68146E-05 2176 0.243E-02 0.265E-02 DAV: 8 -0.999217051073E+03 -0.10851E-03 -0.45962E-05 2176 0.182E-02 0.104E-02 DAV: 9 -0.999217130126E+03 -0.79054E-04 -0.13316E-05 1632 0.972E-03 0.688E-03 DAV: 10 -0.999217217081E+03 -0.86955E-04 -0.38129E-06 1504 0.689E-03 0.396E-03 DAV: 11 -0.999217319109E+03 -0.10203E-03 -0.85445E-06 1664 0.904E-03 0.290E-03 DAV: 12 -0.999217377328E+03 -0.58220E-04 -0.55528E-06 1504 0.588E-03 0.250E-03 DAV: 13 -0.999217414835E+03 -0.37507E-04 -0.48855E-07 1440 0.349E-03 0.179E-03 DAV: 14 -0.999217433386E+03 -0.18551E-04 0.10308E-06 1504 0.176E-03 0.147E-03 DAV: 15 -0.999217443115E+03 -0.97288E-05 0.18771E-06 1472 0.966E-04 64 F= -.10081398E+04 E0= -.10081398E+04 d E =-.145664E+00 trial-energy change: -0.145664 1 .order -0.145880 -0.241160 -0.050600 step: 0.6074(harm= 0.6074) dis= 0.05430 next Energy= -1008.146774 (dE=-0.153E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.999214482351E+03 0.29510E-02 -0.42685E+00 1792 0.347E+00 0.603E-01 DAV: 2 -0.999222237904E+03 -0.77556E-02 -0.88127E-02 2080 0.471E-01 0.307E-01 DAV: 3 -0.999221597605E+03 0.64030E-03 -0.19803E-03 2144 0.890E-02 0.173E-01 DAV: 4 -0.999221431697E+03 0.16591E-03 -0.13552E-03 2080 0.723E-02 0.526E-02 DAV: 5 -0.999221429016E+03 0.26806E-05 -0.25723E-04 2304 0.342E-02 0.261E-02 DAV: 6 -0.999221433007E+03 -0.39909E-05 -0.50916E-05 2080 0.124E-02 65 F= -.10081467E+04 E0= -.10081467E+04 d E =-.152495E+00 curvature: -1.91 expect dE=-0.815E+00 dE for cont linesearch -0.247E-05 trial: gam= 0.84318 g(F)= 0.426E+00 g(S)= 0.000E+00 ort = 0.202E-02 (trialstep = 0.505E+00) search vector abs. value= 0.268E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.999240491145E+03 -0.19062E-01 -0.56384E+01 1792 0.125E+01 0.202E+00 DAV: 2 -0.999345474840E+03 -0.10498E+00 -0.11841E+00 2112 0.170E+00 0.105E+00 DAV: 3 -0.999338272058E+03 0.72028E-02 -0.24739E-02 2208 0.305E-01 0.600E-01 DAV: 4 -0.999336190902E+03 0.20812E-02 -0.14315E-02 2144 0.239E-01 0.204E-01 DAV: 5 -0.999336182317E+03 0.85850E-05 -0.30071E-03 2240 0.120E-01 0.887E-02 DAV: 6 -0.999336222857E+03 -0.40540E-04 -0.55426E-04 2144 0.428E-02 0.483E-02 DAV: 7 -0.999336245746E+03 -0.22889E-04 -0.48443E-05 2112 0.228E-02 0.222E-02 DAV: 8 -0.999336306965E+03 -0.61219E-04 -0.39241E-05 2112 0.202E-02 0.887E-03 DAV: 9 -0.999336364150E+03 -0.57185E-04 -0.23793E-05 2016 0.134E-02 0.677E-03 DAV: 10 -0.999336405127E+03 -0.40977E-04 -0.21157E-06 1472 0.609E-03 0.487E-03 DAV: 11 -0.999336476891E+03 -0.71764E-04 -0.55111E-06 1472 0.975E-03 0.255E-03 DAV: 12 -0.999336500843E+03 -0.23952E-04 -0.31315E-06 1536 0.434E-03 0.176E-03 DAV: 13 -0.999336522876E+03 -0.22033E-04 0.98107E-07 1440 0.279E-03 0.104E-03 DAV: 14 -0.999336543287E+03 -0.20411E-04 0.11525E-06 1440 0.202E-03 0.660E-04 DAV: 15 -0.999336554538E+03 -0.11251E-04 0.19076E-06 1536 0.104E-03 0.492E-04 DAV: 16 -0.999336562179E+03 -0.76419E-05 0.21627E-06 1472 0.677E-04 66 F= -.10082704E+04 E0= -.10082704E+04 d E =-.123757E+00 trial-energy change: -0.123757 1 .order -0.124282 -0.216294 -0.032271 step: 0.5959(harm= 0.5941) dis= 0.04675 next Energy= -1008.273313 (dE=-0.127E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.999334919423E+03 0.16351E-02 -0.18055E+00 1856 0.224E+00 0.358E-01 DAV: 2 -0.999338228359E+03 -0.33089E-02 -0.37343E-02 2048 0.302E-01 0.185E-01 DAV: 3 -0.999338000087E+03 0.22827E-03 -0.77712E-04 2144 0.545E-02 0.103E-01 DAV: 4 -0.999337944282E+03 0.55805E-04 -0.44222E-04 2080 0.419E-02 0.337E-02 DAV: 5 -0.999337944187E+03 0.95111E-07 -0.89257E-05 2272 0.211E-02 67 F= -.10082733E+04 E0= -.10082733E+04 d E =-.126631E+00 curvature: -1.86 expect dE=-0.783E+00 dE for cont linesearch -0.149E-06 trial: gam= 1.00005 g(F)= 0.422E+00 g(S)= 0.000E+00 ort = 0.464E-03 (trialstep = 0.452E+00) search vector abs. value= 0.310E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.999363135354E+03 -0.25191E-01 -0.57201E+01 1792 0.126E+01 0.191E+00 DAV: 2 -0.999470181039E+03 -0.10705E+00 -0.11656E+00 2112 0.167E+00 0.973E-01 DAV: 3 -0.999463199337E+03 0.69817E-02 -0.20734E-02 2240 0.288E-01 0.581E-01 DAV: 4 -0.999461224213E+03 0.19751E-02 -0.16514E-02 2112 0.259E-01 0.173E-01 DAV: 5 -0.999461301085E+03 -0.76872E-04 -0.32739E-03 2144 0.118E-01 0.888E-02 DAV: 6 -0.999461348558E+03 -0.47473E-04 -0.70932E-04 2112 0.440E-02 0.502E-02 DAV: 7 -0.999461371908E+03 -0.23350E-04 -0.66958E-05 2208 0.227E-02 0.245E-02 DAV: 8 -0.999461428591E+03 -0.56683E-04 -0.33878E-05 2112 0.152E-02 0.958E-03 DAV: 9 -0.999461470512E+03 -0.41921E-04 -0.84466E-06 1504 0.824E-03 0.562E-03 DAV: 10 -0.999461518395E+03 -0.47883E-04 -0.25404E-06 1472 0.580E-03 0.347E-03 DAV: 11 -0.999461574788E+03 -0.56393E-04 -0.36692E-06 1536 0.694E-03 0.220E-03 DAV: 12 -0.999461605825E+03 -0.31037E-04 -0.27024E-06 1536 0.450E-03 0.167E-03 DAV: 13 -0.999461622542E+03 -0.16716E-04 0.10292E-06 1472 0.213E-03 0.155E-03 DAV: 14 -0.999461632760E+03 -0.10219E-04 0.18170E-06 1536 0.101E-03 0.113E-03 DAV: 15 -0.999461647375E+03 -0.14615E-04 0.15763E-06 1440 0.129E-03 0.643E-04 DAV: 16 -0.999461651344E+03 -0.39688E-05 0.22249E-06 1536 0.693E-04 68 F= -.10084045E+04 E0= -.10084045E+04 d E =-.131198E+00 trial-energy change: -0.131198 1 .order -0.130643 -0.190829 -0.070458 step: 0.7059(harm= 0.7169) dis= 0.05314 next Energy= -1008.424366 (dE=-0.151E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.999446605394E+03 0.15042E-01 -0.18019E+01 1792 0.704E+00 0.106E+00 DAV: 2 -0.999479946149E+03 -0.33341E-01 -0.36392E-01 2112 0.935E-01 0.545E-01 DAV: 3 -0.999477736510E+03 0.22096E-02 -0.64746E-03 2176 0.161E-01 0.321E-01 DAV: 4 -0.999477131173E+03 0.60534E-03 -0.51295E-03 2080 0.144E-01 0.939E-02 DAV: 5 -0.999477155573E+03 -0.24400E-04 -0.10070E-03 2144 0.651E-02 0.487E-02 DAV: 6 -0.999477167039E+03 -0.11466E-04 -0.21300E-04 2080 0.242E-02 0.275E-02 DAV: 7 -0.999477173098E+03 -0.60581E-05 -0.15645E-05 1728 0.121E-02 69 F= -.10084242E+04 E0= -.10084242E+04 d E =-.150939E+00 curvature: -2.63 expect dE=-0.108E+01 dE for cont linesearch -0.806E-06 trial: gam= 0.94311 g(F)= 0.412E+00 g(S)= 0.000E+00 ort = 0.975E-03 (trialstep = 0.492E+00) search vector abs. value= 0.317E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.999462410693E+03 0.14756E-01 -0.71222E+01 1792 0.140E+01 0.226E+00 DAV: 2 -0.999598906482E+03 -0.13650E+00 -0.14957E+00 2112 0.189E+00 0.107E+00 DAV: 3 -0.999589307546E+03 0.95989E-02 -0.28314E-02 2208 0.346E-01 0.618E-01 DAV: 4 -0.999586892617E+03 0.24149E-02 -0.18939E-02 2080 0.277E-01 0.206E-01 DAV: 5 -0.999586970155E+03 -0.77539E-04 -0.35634E-03 2176 0.129E-01 0.956E-02 DAV: 6 -0.999587046664E+03 -0.76509E-04 -0.70001E-04 2112 0.461E-02 0.520E-02 DAV: 7 -0.999587092839E+03 -0.46175E-04 -0.61870E-05 2144 0.274E-02 0.225E-02 DAV: 8 -0.999587179329E+03 -0.86491E-04 -0.47178E-05 2112 0.219E-02 0.995E-03 DAV: 9 -0.999587245541E+03 -0.66212E-04 -0.21430E-05 1952 0.124E-02 0.681E-03 DAV: 10 -0.999587305820E+03 -0.60278E-04 -0.15555E-06 1536 0.701E-03 0.424E-03 DAV: 11 -0.999587407121E+03 -0.10130E-03 -0.78870E-06 1600 0.127E-02 0.319E-03 DAV: 12 -0.999587439039E+03 -0.31918E-04 -0.55744E-06 1504 0.553E-03 0.219E-03 DAV: 13 -0.999587471076E+03 -0.32037E-04 0.17151E-07 1440 0.397E-03 0.145E-03 DAV: 14 -0.999587498609E+03 -0.27533E-04 0.47222E-07 1440 0.269E-03 0.119E-03 DAV: 15 -0.999587511211E+03 -0.12602E-04 0.16518E-06 1472 0.137E-03 0.735E-04 DAV: 16 -0.999587519040E+03 -0.78286E-05 0.20471E-06 1440 0.829E-04 70 F= -.10085429E+04 E0= -.10085429E+04 d E =-.118672E+00 trial-energy change: -0.118672 1 .order -0.118460 -0.202861 -0.034059 step: 0.5909(harm= 0.5909) dis= 0.04374 next Energy= -1008.546138 (dE=-0.122E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.999584144474E+03 0.33667E-02 -0.29009E+00 1792 0.282E+00 0.445E-01 DAV: 2 -0.999589610319E+03 -0.54658E-02 -0.60214E-02 2048 0.380E-01 0.216E-01 DAV: 3 -0.999589220920E+03 0.38940E-03 -0.11225E-03 2144 0.694E-02 0.123E-01 DAV: 4 -0.999589129460E+03 0.91460E-04 -0.77608E-04 2080 0.560E-02 0.392E-02 DAV: 5 -0.999589131084E+03 -0.16238E-05 -0.14438E-04 2176 0.261E-02 0.182E-02 DAV: 6 -0.999589133504E+03 -0.24199E-05 -0.24988E-05 2048 0.908E-03 71 F= -.10085463E+04 E0= -.10085463E+04 d E =-.122010E+00 curvature: -2.27 expect dE=-0.822E+00 dE for cont linesearch -0.187E-05 trial: gam= 0.87318 g(F)= 0.362E+00 g(S)= 0.000E+00 ort =-0.162E-02 (trialstep = 0.512E+00) search vector abs. value= 0.278E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.999587208648E+03 0.19224E-02 -0.65699E+01 1792 0.133E+01 0.221E+00 DAV: 2 -0.999713331541E+03 -0.12612E+00 -0.13963E+00 2112 0.180E+00 0.106E+00 DAV: 3 -0.999705942999E+03 0.73885E-02 -0.27340E-02 2208 0.320E-01 0.611E-01 DAV: 4 -0.999704288610E+03 0.16544E-02 -0.15491E-02 2144 0.237E-01 0.237E-01 DAV: 5 -0.999704327759E+03 -0.39149E-04 -0.28358E-03 2336 0.120E-01 0.972E-02 DAV: 6 -0.999704437125E+03 -0.10937E-03 -0.54648E-04 2112 0.407E-02 0.464E-02 DAV: 7 -0.999704487123E+03 -0.49999E-04 -0.59301E-05 2144 0.217E-02 0.211E-02 DAV: 8 -0.999704559809E+03 -0.72685E-04 -0.29512E-05 2112 0.154E-02 0.865E-03 DAV: 9 -0.999704610119E+03 -0.50310E-04 -0.82112E-06 1536 0.891E-03 0.513E-03 DAV: 10 -0.999704665519E+03 -0.55401E-04 -0.28793E-06 1472 0.672E-03 0.336E-03 DAV: 11 -0.999704720339E+03 -0.54820E-04 -0.25376E-06 1504 0.741E-03 0.271E-03 DAV: 12 -0.999704754092E+03 -0.33753E-04 -0.37386E-06 1504 0.527E-03 0.184E-03 DAV: 13 -0.999704770536E+03 -0.16444E-04 0.65551E-07 1504 0.246E-03 0.176E-03 DAV: 14 -0.999704781015E+03 -0.10479E-04 0.16529E-06 1472 0.129E-03 0.103E-03 DAV: 15 -0.999704792191E+03 -0.11176E-04 0.17473E-06 1440 0.114E-03 0.564E-04 DAV: 16 -0.999704796717E+03 -0.45265E-05 0.22211E-06 1472 0.795E-04 72 F= -.10086667E+04 E0= -.10086667E+04 d E =-.120434E+00 trial-energy change: -0.120434 1 .order -0.120754 -0.184478 -0.057029 step: 0.7456(harm= 0.7405) dis= 0.05293 next Energy= -1008.679701 (dE=-0.133E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.999691191553E+03 0.13601E-01 -0.13758E+01 1792 0.609E+00 0.972E-01 DAV: 2 -0.999717241059E+03 -0.26050E-01 -0.28891E-01 2048 0.821E-01 0.486E-01 DAV: 3 -0.999715700974E+03 0.15401E-02 -0.55909E-03 2176 0.145E-01 0.275E-01 DAV: 4 -0.999715370254E+03 0.33072E-03 -0.33733E-03 2112 0.110E-01 0.101E-01 DAV: 5 -0.999715372810E+03 -0.25559E-05 -0.59685E-04 2240 0.548E-02 0.417E-02 DAV: 6 -0.999715394953E+03 -0.22143E-04 -0.12609E-04 2112 0.191E-02 0.221E-02 DAV: 7 -0.999715405512E+03 -0.10559E-04 -0.77727E-06 1600 0.961E-03 0.107E-02 DAV: 8 -0.999715424998E+03 -0.19486E-04 -0.74691E-06 1600 0.796E-03 0.417E-03 DAV: 9 -0.999715437861E+03 -0.12863E-04 -0.11048E-06 1536 0.431E-03 0.252E-03 DAV: 10 -0.999715450829E+03 -0.12968E-04 0.11301E-06 1504 0.275E-03 0.168E-03 DAV: 11 -0.999715466834E+03 -0.16005E-04 0.11655E-06 1472 0.326E-03 0.131E-03 DAV: 12 -0.999715475937E+03 -0.91030E-05 0.13199E-06 1504 0.224E-03 73 F= -.10086796E+04 E0= -.10086796E+04 d E =-.133345E+00 curvature: -2.85 expect dE=-0.131E+01 dE for cont linesearch -0.799E-06 trial: gam= 1.25715 g(F)= 0.461E+00 g(S)= 0.000E+00 ort =-0.882E-03 (trialstep = 0.320E+00) search vector abs. value= 0.485E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.999734696283E+03 -0.19229E-01 -0.49345E+01 1792 0.116E+01 0.189E+00 DAV: 2 -0.999828318619E+03 -0.93622E-01 -0.10370E+00 2112 0.156E+00 0.913E-01 DAV: 3 -0.999822375208E+03 0.59434E-02 -0.19118E-02 2208 0.265E-01 0.544E-01 DAV: 4 -0.999820654743E+03 0.17205E-02 -0.13863E-02 2144 0.229E-01 0.191E-01 DAV: 5 -0.999820680495E+03 -0.25752E-04 -0.24388E-03 2240 0.105E-01 0.855E-02 DAV: 6 -0.999820742851E+03 -0.62355E-04 -0.61642E-04 2080 0.413E-02 0.440E-02 DAV: 7 -0.999820765844E+03 -0.22994E-04 -0.50241E-05 2304 0.203E-02 0.213E-02 DAV: 8 -0.999820814556E+03 -0.48712E-04 -0.27006E-05 2112 0.130E-02 0.759E-03 DAV: 9 -0.999820848117E+03 -0.33561E-04 -0.42212E-06 1536 0.658E-03 0.422E-03 DAV: 10 -0.999820880793E+03 -0.32676E-04 -0.25304E-07 1472 0.420E-03 0.290E-03 DAV: 11 -0.999820927924E+03 -0.47131E-04 -0.92905E-07 1408 0.633E-03 0.174E-03 DAV: 12 -0.999820952572E+03 -0.24648E-04 -0.17672E-06 1536 0.420E-03 0.128E-03 DAV: 13 -0.999820967696E+03 -0.15124E-04 0.11241E-06 1440 0.230E-03 0.131E-03 DAV: 14 -0.999820978364E+03 -0.10668E-04 0.16814E-06 1504 0.138E-03 0.857E-04 DAV: 15 -0.999820988279E+03 -0.99143E-05 0.18604E-06 1440 0.109E-03 74 F= -.10087874E+04 E0= -.10087874E+04 d E =-.107790E+00 trial-energy change: -0.107790 1 .order -0.107942 -0.147210 -0.068674 step: 0.5995(harm= 0.5995) dis= 0.05535 next Energy= -1008.817565 (dE=-0.138E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.999782366493E+03 0.38612E-01 -0.37742E+01 1792 0.101E+01 0.165E+00 DAV: 2 -0.999853942749E+03 -0.71576E-01 -0.79308E-01 2080 0.137E+00 0.802E-01 DAV: 3 -0.999849394767E+03 0.45480E-02 -0.14636E-02 2176 0.233E-01 0.476E-01 DAV: 4 -0.999848081074E+03 0.13137E-02 -0.10735E-02 2112 0.202E-01 0.165E-01 DAV: 5 -0.999848099014E+03 -0.17940E-04 -0.18985E-03 2240 0.921E-02 0.751E-02 DAV: 6 -0.999848144430E+03 -0.45416E-04 -0.47830E-04 2112 0.365E-02 0.386E-02 DAV: 7 -0.999848161886E+03 -0.17456E-04 -0.36532E-05 2144 0.175E-02 0.193E-02 DAV: 8 -0.999848200918E+03 -0.39031E-04 -0.21711E-05 1952 0.119E-02 0.669E-03 DAV: 9 -0.999848227693E+03 -0.26775E-04 -0.33870E-06 1536 0.587E-03 0.373E-03 DAV: 10 -0.999848253490E+03 -0.25798E-04 0.37859E-07 1472 0.360E-03 0.253E-03 DAV: 11 -0.999848291783E+03 -0.38293E-04 -0.22146E-07 1440 0.540E-03 0.155E-03 DAV: 12 -0.999848313269E+03 -0.21486E-04 -0.80470E-07 1472 0.381E-03 0.111E-03 DAV: 13 -0.999848325811E+03 -0.12542E-04 0.13819E-06 1504 0.205E-03 0.118E-03 DAV: 14 -0.999848334050E+03 -0.82384E-05 0.19108E-06 1472 0.112E-03 75 F= -.10088167E+04 E0= -.10088167E+04 d E =-.137104E+00 curvature: -3.16 expect dE=-0.117E+01 dE for cont linesearch -0.159E-04 trial: gam= 0.81230 g(F)= 0.369E+00 g(S)= 0.000E+00 ort =-0.494E-02 (trialstep = 0.376E+00) search vector abs. value= 0.356E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.999861062594E+03 -0.12737E-01 -0.48638E+01 1792 0.115E+01 0.170E+00 DAV: 2 -0.999952907590E+03 -0.91845E-01 -0.10078E+00 2112 0.154E+00 0.887E-01 DAV: 3 -0.999947214391E+03 0.56932E-02 -0.17541E-02 2208 0.260E-01 0.544E-01 DAV: 4 -0.999945539512E+03 0.16749E-02 -0.13627E-02 2112 0.230E-01 0.186E-01 DAV: 5 -0.999945549038E+03 -0.95263E-05 -0.25848E-03 2208 0.110E-01 0.812E-02 DAV: 6 -0.999945607970E+03 -0.58932E-04 -0.59299E-04 2144 0.419E-02 0.420E-02 DAV: 7 -0.999945622524E+03 -0.14554E-04 -0.47562E-05 2112 0.208E-02 0.205E-02 DAV: 8 -0.999945663369E+03 -0.40845E-04 -0.28928E-05 2080 0.166E-02 0.752E-03 DAV: 9 -0.999945693533E+03 -0.30164E-04 -0.92976E-06 1536 0.905E-03 0.475E-03 DAV: 10 -0.999945722964E+03 -0.29431E-04 -0.10237E-06 1472 0.607E-03 0.325E-03 DAV: 11 -0.999945769586E+03 -0.46622E-04 -0.13221E-06 1472 0.932E-03 0.215E-03 DAV: 12 -0.999945796258E+03 -0.26672E-04 -0.37234E-06 1472 0.591E-03 0.140E-03 DAV: 13 -0.999945810563E+03 -0.14305E-04 0.37266E-07 1536 0.306E-03 0.137E-03 DAV: 14 -0.999945822122E+03 -0.11559E-04 0.16714E-06 1440 0.168E-03 0.823E-04 DAV: 15 -0.999945834708E+03 -0.12586E-04 0.18617E-06 1440 0.119E-03 0.387E-04 DAV: 16 -0.999945839637E+03 -0.49287E-05 0.22262E-06 1504 0.652E-04 76 F= -.10089155E+04 E0= -.10089155E+04 d E =-.988449E-01 trial-energy change: -0.098845 1 .order -0.098735 -0.137144 -0.060325 step: 0.6709(harm= 0.6709) dis= 0.05075 next Energy= -1008.939123 (dE=-0.122E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.999915881217E+03 0.29953E-01 -0.30003E+01 1792 0.906E+00 0.133E+00 DAV: 2 -0.999972227290E+03 -0.56346E-01 -0.61880E-01 2048 0.121E+00 0.695E-01 DAV: 3 -0.999968708604E+03 0.35187E-02 -0.10758E-02 2176 0.204E-01 0.420E-01 DAV: 4 -0.999967707291E+03 0.10013E-02 -0.84345E-03 2112 0.181E-01 0.142E-01 DAV: 5 -0.999967712027E+03 -0.47365E-05 -0.15761E-03 2208 0.859E-02 0.634E-02 DAV: 6 -0.999967746839E+03 -0.34812E-04 -0.37043E-04 2112 0.331E-02 0.330E-02 DAV: 7 -0.999967756647E+03 -0.98072E-05 -0.27093E-05 2016 0.161E-02 77 F= -.10089386E+04 E0= -.10089386E+04 d E =-.121851E+00 curvature: -3.27 expect dE=-0.125E+01 dE for cont linesearch -0.197E-04 trial: gam= 1.01686 g(F)= 0.383E+00 g(S)= 0.000E+00 ort =-0.464E-02 (trialstep = 0.382E+00) search vector abs. value= 0.405E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.999971240877E+03 -0.34940E-02 -0.55414E+01 1792 0.123E+01 0.192E+00 DAV: 2 -0.100007536694E+04 -0.10413E+00 -0.11443E+00 2112 0.165E+00 0.951E-01 DAV: 3 -0.100006892069E+04 0.64462E-02 -0.21258E-02 2240 0.290E-01 0.562E-01 DAV: 4 -0.100006722228E+04 0.16984E-02 -0.14232E-02 2112 0.232E-01 0.200E-01 DAV: 5 -0.100006718522E+04 0.37061E-04 -0.26420E-03 2144 0.117E-01 0.837E-02 DAV: 6 -0.100006727078E+04 -0.85563E-04 -0.67452E-04 2144 0.452E-02 0.446E-02 DAV: 7 -0.100006730893E+04 -0.38150E-04 -0.58175E-05 2112 0.220E-02 0.219E-02 DAV: 8 -0.100006738723E+04 -0.78298E-04 -0.37912E-05 2144 0.166E-02 0.103E-02 DAV: 9 -0.100006744240E+04 -0.55169E-04 -0.10442E-05 1504 0.974E-03 0.604E-03 DAV: 10 -0.100006751333E+04 -0.70931E-04 -0.61624E-06 1504 0.821E-03 0.408E-03 DAV: 11 -0.100006759118E+04 -0.77857E-04 -0.55343E-06 1440 0.899E-03 0.359E-03 DAV: 12 -0.100006763469E+04 -0.43504E-04 -0.57629E-06 1504 0.575E-03 0.229E-03 DAV: 13 -0.100006765383E+04 -0.19136E-04 0.50566E-07 1504 0.243E-03 0.186E-03 DAV: 14 -0.100006767333E+04 -0.19509E-04 0.13931E-06 1440 0.127E-03 0.106E-03 DAV: 15 -0.100006768833E+04 -0.14997E-04 0.18833E-06 1472 0.930E-04 0.553E-04 DAV: 16 -0.100006769935E+04 -0.11018E-04 0.20511E-06 1440 0.782E-04 0.281E-04 DAV: 17 -0.100006770361E+04 -0.42642E-05 0.22812E-06 1472 0.497E-04 78 F= -.10090379E+04 E0= -.10090379E+04 d E =-.993374E-01 trial-energy change: -0.099337 1 .order -0.099390 -0.144372 -0.054408 step: 0.6127(harm= 0.6127) dis= 0.04680 next Energy= -1009.054396 (dE=-0.116E+00) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100005007062E+04 0.17629E-01 -0.20261E+01 1792 0.744E+00 0.114E+00 DAV: 2 -0.100008774575E+04 -0.37675E-01 -0.41439E-01 2112 0.992E-01 0.572E-01 DAV: 3 -0.100008540766E+04 0.23381E-02 -0.77037E-03 2176 0.175E-01 0.331E-01 DAV: 4 -0.100008481664E+04 0.59102E-03 -0.51831E-03 2080 0.140E-01 0.114E-01 DAV: 5 -0.100008479407E+04 0.22565E-04 -0.93866E-04 2176 0.694E-02 0.488E-02 DAV: 6 -0.100008481648E+04 -0.22409E-04 -0.24280E-04 2112 0.270E-02 0.270E-02 DAV: 7 -0.100008482557E+04 -0.90868E-05 -0.16937E-05 1920 0.126E-02 79 F= -.10090547E+04 E0= -.10090547E+04 d E =-.116117E+00 curvature: -3.28 expect dE=-0.902E+00 dE for cont linesearch -0.319E-04 trial: gam= 0.68033 g(F)= 0.275E+00 g(S)= 0.000E+00 ort = 0.628E-02 (trialstep = 0.428E+00) search vector abs. value= 0.216E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100008816355E+04 -0.33471E-02 -0.41693E+01 1792 0.107E+01 0.192E+00 DAV: 2 -0.100016634791E+04 -0.78184E-01 -0.87142E-01 2144 0.146E+00 0.849E-01 DAV: 3 -0.100016029548E+04 0.60524E-02 -0.17629E-02 2208 0.264E-01 0.468E-01 DAV: 4 -0.100015877447E+04 0.15210E-02 -0.11541E-02 2080 0.207E-01 0.144E-01 DAV: 5 -0.100015878793E+04 -0.13467E-04 -0.19215E-03 2176 0.921E-02 0.750E-02 DAV: 6 -0.100015883717E+04 -0.49235E-04 -0.50892E-04 2112 0.376E-02 0.416E-02 DAV: 7 -0.100015887248E+04 -0.35311E-04 -0.43609E-05 2208 0.183E-02 0.198E-02 DAV: 8 -0.100015894038E+04 -0.67897E-04 -0.27358E-05 2080 0.122E-02 0.808E-03 DAV: 9 -0.100015899234E+04 -0.51964E-04 -0.34707E-06 1504 0.613E-03 0.440E-03 DAV: 10 -0.100015905767E+04 -0.65332E-04 -0.26552E-06 1472 0.506E-03 0.332E-03 DAV: 11 -0.100015912603E+04 -0.68356E-04 -0.22818E-06 1472 0.538E-03 0.221E-03 DAV: 12 -0.100015917510E+04 -0.49065E-04 -0.22400E-06 1504 0.436E-03 0.141E-03 DAV: 13 -0.100015919673E+04 -0.21633E-04 0.10715E-06 1504 0.180E-03 0.131E-03 DAV: 14 -0.100015921035E+04 -0.13624E-04 0.17847E-06 1408 0.102E-03 0.737E-04 DAV: 15 -0.100015922484E+04 -0.14491E-04 0.18690E-06 1376 0.888E-04 0.347E-04 DAV: 16 -0.100015923159E+04 -0.67451E-05 0.22023E-06 1472 0.563E-04 80 F= -.10091278E+04 E0= -.10091278E+04 d E =-.731247E-01 trial-energy change: -0.073125 1 .order -0.072933 -0.119351 -0.026514 step: 0.5502(harm= 0.5502) dis= 0.02786 next Energy= -1009.131389 (dE=-0.767E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100015767374E+04 0.15511E-02 -0.33999E+00 1792 0.307E+00 0.540E-01 DAV: 2 -0.100016399321E+04 -0.63195E-02 -0.70627E-02 2080 0.415E-01 0.243E-01 DAV: 3 -0.100016350609E+04 0.48711E-03 -0.14186E-03 2144 0.747E-02 0.136E-01 DAV: 4 -0.100016338190E+04 0.12420E-03 -0.94629E-04 2080 0.596E-02 0.412E-02 DAV: 5 -0.100016338048E+04 0.14150E-05 -0.15882E-04 2176 0.266E-02 0.214E-02 DAV: 6 -0.100016338230E+04 -0.18196E-05 -0.39064E-05 2112 0.107E-02 81 F= -.10091316E+04 E0= -.10091316E+04 d E =-.769160E-01 curvature: -2.13 expect dE=-0.483E+00 dE for cont linesearch -0.507E-07 trial: gam= 0.86773 g(F)= 0.227E+00 g(S)= 0.000E+00 ort = 0.227E-03 (trialstep = 0.452E+00) search vector abs. value= 0.185E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100017358716E+04 -0.10207E-01 -0.36515E+01 1792 0.100E+01 0.164E+00 DAV: 2 -0.100024105854E+04 -0.67471E-01 -0.74283E-01 2144 0.134E+00 0.771E-01 DAV: 3 -0.100023644756E+04 0.46110E-02 -0.13922E-02 2208 0.235E-01 0.427E-01 DAV: 4 -0.100023535710E+04 0.10905E-02 -0.10244E-02 2112 0.196E-01 0.136E-01 DAV: 5 -0.100023536220E+04 -0.51075E-05 -0.18147E-03 2176 0.895E-02 0.714E-02 DAV: 6 -0.100023541136E+04 -0.49154E-04 -0.48203E-04 2144 0.376E-02 0.381E-02 DAV: 7 -0.100023543424E+04 -0.22883E-04 -0.31226E-05 2208 0.165E-02 0.207E-02 DAV: 8 -0.100023548249E+04 -0.48246E-04 -0.26847E-05 2112 0.145E-02 0.761E-03 DAV: 9 -0.100023551589E+04 -0.33408E-04 -0.50816E-06 1568 0.750E-03 0.418E-03 DAV: 10 -0.100023554498E+04 -0.29087E-04 -0.88318E-07 1472 0.474E-03 0.282E-03 DAV: 11 -0.100023559151E+04 -0.46531E-04 -0.41854E-07 1440 0.679E-03 0.178E-03 DAV: 12 -0.100023561274E+04 -0.21232E-04 -0.10137E-06 1472 0.409E-03 0.112E-03 DAV: 13 -0.100023562732E+04 -0.14580E-04 0.12514E-06 1504 0.252E-03 0.884E-04 DAV: 14 -0.100023563872E+04 -0.11396E-04 0.17644E-06 1440 0.163E-03 0.756E-04 DAV: 15 -0.100023564608E+04 -0.73646E-05 0.21092E-06 1472 0.964E-04 82 F= -.10092033E+04 E0= -.10092033E+04 d E =-.716677E-01 trial-energy change: -0.071668 1 .order -0.071498 -0.102690 -0.040306 step: 0.7447(harm= 0.7447) dis= 0.03669 next Energy= -1009.216105 (dE=-0.845E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100022281142E+04 0.12827E-01 -0.15238E+01 1792 0.649E+00 0.105E+00 DAV: 2 -0.100025092158E+04 -0.28110E-01 -0.31000E-01 2144 0.869E-01 0.501E-01 DAV: 3 -0.100024899407E+04 0.19275E-02 -0.58294E-03 2176 0.152E-01 0.279E-01 DAV: 4 -0.100024853462E+04 0.45945E-03 -0.44265E-03 2080 0.129E-01 0.888E-02 DAV: 5 -0.100024853005E+04 0.45683E-05 -0.78976E-04 2272 0.589E-02 0.471E-02 DAV: 6 -0.100024854622E+04 -0.16165E-04 -0.19902E-04 2112 0.244E-02 0.246E-02 DAV: 7 -0.100024855432E+04 -0.80979E-05 -0.91560E-06 1568 0.103E-02 83 F= -.10092158E+04 E0= -.10092158E+04 d E =-.842459E-01 curvature: -3.04 expect dE=-0.861E+00 dE for cont linesearch -0.151E-04 trial: gam= 1.24215 g(F)= 0.283E+00 g(S)= 0.000E+00 ort =-0.303E-02 (trialstep = 0.302E+00) search vector abs. value= 0.314E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100026889754E+04 -0.20351E-01 -0.25610E+01 1792 0.844E+00 0.133E+00 DAV: 2 -0.100031619683E+04 -0.47299E-01 -0.51776E-01 2112 0.112E+00 0.684E-01 DAV: 3 -0.100031318227E+04 0.30146E-02 -0.95961E-03 2176 0.191E-01 0.395E-01 DAV: 4 -0.100031243128E+04 0.75099E-03 -0.74150E-03 2080 0.164E-01 0.123E-01 DAV: 5 -0.100031242606E+04 0.52206E-05 -0.14048E-03 2240 0.787E-02 0.567E-02 DAV: 6 -0.100031246883E+04 -0.42770E-04 -0.28803E-04 2112 0.288E-02 0.307E-02 DAV: 7 -0.100031249311E+04 -0.24279E-04 -0.17840E-05 1888 0.126E-02 0.162E-02 DAV: 8 -0.100031254137E+04 -0.48255E-04 -0.19223E-05 1920 0.115E-02 0.588E-03 DAV: 9 -0.100031256851E+04 -0.27138E-04 -0.35632E-06 1504 0.577E-03 0.352E-03 DAV: 10 -0.100031260086E+04 -0.32353E-04 -0.59754E-07 1440 0.428E-03 0.248E-03 DAV: 11 -0.100031263431E+04 -0.33447E-04 0.16797E-07 1472 0.423E-03 0.194E-03 DAV: 12 -0.100031266535E+04 -0.31042E-04 -0.28449E-07 1440 0.452E-03 0.968E-04 DAV: 13 -0.100031268068E+04 -0.15335E-04 0.59099E-07 1504 0.249E-03 0.122E-03 DAV: 14 -0.100031268487E+04 -0.41834E-05 0.20253E-06 1536 0.953E-04 84 F= -.10092805E+04 E0= -.10092805E+04 d E =-.646334E-01 trial-energy change: -0.064633 1 .order -0.064567 -0.084381 -0.044754 step: 0.6430(harm= 0.6430) dis= 0.04321 next Energy= -1009.305671 (dE=-0.898E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100028126439E+04 0.31416E-01 -0.32629E+01 1792 0.952E+00 0.151E+00 DAV: 2 -0.100034151982E+04 -0.60255E-01 -0.65989E-01 2112 0.127E+00 0.771E-01 DAV: 3 -0.100033767165E+04 0.38482E-02 -0.12275E-02 2144 0.217E-01 0.442E-01 DAV: 4 -0.100033671038E+04 0.96127E-03 -0.95568E-03 2144 0.185E-01 0.138E-01 DAV: 5 -0.100033668669E+04 0.23694E-04 -0.17833E-03 2272 0.885E-02 0.648E-02 DAV: 6 -0.100033673076E+04 -0.44080E-04 -0.38626E-04 2048 0.332E-02 0.346E-02 DAV: 7 -0.100033675121E+04 -0.20443E-04 -0.24453E-05 2016 0.143E-02 0.184E-02 DAV: 8 -0.100033679795E+04 -0.46745E-04 -0.23941E-05 2016 0.124E-02 0.684E-03 DAV: 9 -0.100033682568E+04 -0.27728E-04 -0.41913E-06 1536 0.627E-03 0.382E-03 DAV: 10 -0.100033685820E+04 -0.32514E-04 -0.10807E-06 1440 0.446E-03 0.273E-03 DAV: 11 -0.100033689440E+04 -0.36202E-04 -0.54934E-08 1504 0.459E-03 0.204E-03 DAV: 12 -0.100033692753E+04 -0.33130E-04 -0.93156E-07 1440 0.493E-03 0.110E-03 DAV: 13 -0.100033694410E+04 -0.16570E-04 0.24579E-07 1504 0.270E-03 0.133E-03 DAV: 14 -0.100033694822E+04 -0.41207E-05 0.19661E-06 1504 0.103E-03 85 F= -.10093054E+04 E0= -.10093054E+04 d E =-.895536E-01 curvature: -3.61 expect dE=-0.939E+00 dE for cont linesearch -0.346E-05 trial: gam= 0.86072 g(F)= 0.260E+00 g(S)= 0.000E+00 ort =-0.173E-02 (trialstep = 0.370E+00) search vector abs. value= 0.258E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100035042255E+04 -0.13478E-01 -0.31692E+01 1792 0.942E+00 0.158E+00 DAV: 2 -0.100040812375E+04 -0.57701E-01 -0.64073E-01 2144 0.126E+00 0.752E-01 DAV: 3 -0.100040411618E+04 0.40076E-02 -0.13409E-02 2208 0.226E-01 0.431E-01 DAV: 4 -0.100040309310E+04 0.10231E-02 -0.98182E-03 2112 0.192E-01 0.135E-01 DAV: 5 -0.100040309240E+04 0.69953E-06 -0.17470E-03 2304 0.864E-02 0.672E-02 DAV: 6 -0.100040311848E+04 -0.26081E-04 -0.42976E-04 2112 0.353E-02 0.356E-02 DAV: 7 -0.100040313408E+04 -0.15601E-04 -0.28963E-05 2112 0.146E-02 0.175E-02 DAV: 8 -0.100040316766E+04 -0.33580E-04 -0.20149E-05 1984 0.110E-02 0.588E-03 DAV: 9 -0.100040319185E+04 -0.24187E-04 -0.25254E-06 1504 0.532E-03 0.366E-03 DAV: 10 -0.100040321509E+04 -0.23237E-04 0.15981E-07 1504 0.343E-03 0.264E-03 DAV: 11 -0.100040324842E+04 -0.33337E-04 -0.81505E-08 1440 0.446E-03 0.144E-03 DAV: 12 -0.100040326919E+04 -0.20770E-04 -0.24213E-07 1504 0.348E-03 0.987E-04 DAV: 13 -0.100040328028E+04 -0.11086E-04 0.14775E-06 1472 0.180E-03 0.107E-03 DAV: 14 -0.100040328665E+04 -0.63735E-05 0.20634E-06 1504 0.887E-04 86 F= -.10093733E+04 E0= -.10093733E+04 d E =-.679264E-01 trial-energy change: -0.067926 1 .order -0.068004 -0.095755 -0.040253 step: 0.6387(harm= 0.6387) dis= 0.04015 next Energy= -1009.387987 (dE=-0.826E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100038848796E+04 0.14792E-01 -0.16660E+01 1792 0.683E+00 0.115E+00 DAV: 2 -0.100041871221E+04 -0.30224E-01 -0.33610E-01 2112 0.914E-01 0.543E-01 DAV: 3 -0.100041658792E+04 0.21243E-02 -0.70248E-03 2176 0.164E-01 0.308E-01 DAV: 4 -0.100041607009E+04 0.51783E-03 -0.51603E-03 2112 0.139E-01 0.965E-02 DAV: 5 -0.100041606744E+04 0.26550E-05 -0.90545E-04 2272 0.623E-02 0.486E-02 DAV: 6 -0.100041608123E+04 -0.13791E-04 -0.22136E-04 2080 0.254E-02 0.257E-02 DAV: 7 -0.100041609033E+04 -0.90988E-05 -0.11790E-05 1792 0.104E-02 87 F= -.10093873E+04 E0= -.10093873E+04 d E =-.819558E-01 curvature: -3.19 expect dE=-0.874E+00 dE for cont linesearch -0.218E-04 trial: gam= 1.07176 g(F)= 0.274E+00 g(S)= 0.000E+00 ort =-0.420E-02 (trialstep = 0.339E+00) search vector abs. value= 0.323E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100043142002E+04 -0.15339E-01 -0.30193E+01 1792 0.917E+00 0.139E+00 DAV: 2 -0.100048593487E+04 -0.54515E-01 -0.60132E-01 2112 0.122E+00 0.722E-01 DAV: 3 -0.100048261546E+04 0.33194E-02 -0.11972E-02 2176 0.214E-01 0.425E-01 DAV: 4 -0.100048188865E+04 0.72681E-03 -0.95152E-03 2112 0.187E-01 0.137E-01 DAV: 5 -0.100048187543E+04 0.13221E-04 -0.17501E-03 2304 0.875E-02 0.652E-02 DAV: 6 -0.100048192860E+04 -0.53170E-04 -0.42954E-04 2080 0.344E-02 0.365E-02 DAV: 7 -0.100048195127E+04 -0.22664E-04 -0.26158E-05 2080 0.134E-02 0.197E-02 DAV: 8 -0.100048199499E+04 -0.43719E-04 -0.25375E-05 2016 0.108E-02 0.653E-03 DAV: 9 -0.100048202173E+04 -0.26743E-04 -0.18890E-06 1504 0.490E-03 0.336E-03 DAV: 10 -0.100048204468E+04 -0.22951E-04 0.33786E-07 1472 0.264E-03 0.231E-03 DAV: 11 -0.100048207649E+04 -0.31805E-04 0.66444E-07 1376 0.297E-03 0.125E-03 DAV: 12 -0.100048209338E+04 -0.16891E-04 0.10294E-06 1504 0.214E-03 0.877E-04 DAV: 13 -0.100048210464E+04 -0.11263E-04 0.18364E-06 1440 0.133E-03 0.687E-04 DAV: 14 -0.100048211309E+04 -0.84491E-05 0.20143E-06 1440 0.905E-04 88 F= -.10094560E+04 E0= -.10094560E+04 d E =-.686155E-01 trial-energy change: -0.068616 1 .order -0.068490 -0.091382 -0.045597 step: 0.6760(harm= 0.6760) dis= 0.04909 next Energy= -1009.478536 (dE=-0.912E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100045164556E+04 0.30459E-01 -0.29918E+01 1792 0.913E+00 0.139E+00 DAV: 2 -0.100050561633E+04 -0.53971E-01 -0.59582E-01 2112 0.121E+00 0.718E-01 DAV: 3 -0.100050232151E+04 0.32948E-02 -0.11926E-02 2240 0.214E-01 0.422E-01 DAV: 4 -0.100050158358E+04 0.73793E-03 -0.95751E-03 2112 0.187E-01 0.135E-01 DAV: 5 -0.100050155375E+04 0.29828E-04 -0.17284E-03 2304 0.876E-02 0.652E-02 DAV: 6 -0.100050159405E+04 -0.40301E-04 -0.43921E-04 2080 0.348E-02 0.366E-02 DAV: 7 -0.100050160678E+04 -0.12723E-04 -0.26510E-05 2080 0.134E-02 0.198E-02 DAV: 8 -0.100050163907E+04 -0.32294E-04 -0.25085E-05 2016 0.108E-02 0.655E-03 DAV: 9 -0.100050166011E+04 -0.21037E-04 -0.18700E-06 1536 0.491E-03 0.328E-03 DAV: 10 -0.100050167826E+04 -0.18157E-04 0.49812E-07 1440 0.259E-03 0.221E-03 DAV: 11 -0.100050170438E+04 -0.26116E-04 0.89890E-07 1440 0.293E-03 0.119E-03 DAV: 12 -0.100050171813E+04 -0.13747E-04 0.12177E-06 1472 0.207E-03 0.830E-04 DAV: 13 -0.100050172819E+04 -0.10061E-04 0.19037E-06 1472 0.135E-03 0.644E-04 DAV: 14 -0.100050173583E+04 -0.76399E-05 0.20503E-06 1440 0.935E-04 89 F= -.10094784E+04 E0= -.10094784E+04 d E =-.910138E-01 curvature: -4.05 expect dE=-0.110E+01 dE for cont linesearch -0.191E-04 trial: gam= 0.92629 g(F)= 0.271E+00 g(S)= 0.000E+00 ort =-0.391E-02 (trialstep = 0.406E+00) search vector abs. value= 0.303E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100049786578E+04 0.38624E-02 -0.42100E+01 1792 0.108E+01 0.167E+00 DAV: 2 -0.100057574038E+04 -0.77875E-01 -0.85490E-01 2112 0.146E+00 0.873E-01 DAV: 3 -0.100057054863E+04 0.51917E-02 -0.16938E-02 2176 0.259E-01 0.493E-01 DAV: 4 -0.100056938103E+04 0.11676E-02 -0.12588E-02 2112 0.211E-01 0.158E-01 DAV: 5 -0.100056936525E+04 0.15774E-04 -0.22161E-03 2304 0.101E-01 0.728E-02 DAV: 6 -0.100056942113E+04 -0.55877E-04 -0.50773E-04 2080 0.377E-02 0.401E-02 DAV: 7 -0.100056943975E+04 -0.18615E-04 -0.37160E-05 2112 0.165E-02 0.204E-02 DAV: 8 -0.100056948654E+04 -0.46795E-04 -0.32749E-05 2112 0.136E-02 0.754E-03 DAV: 9 -0.100056951627E+04 -0.29729E-04 -0.50233E-06 1536 0.674E-03 0.441E-03 DAV: 10 -0.100056954603E+04 -0.29761E-04 -0.10056E-06 1472 0.411E-03 0.284E-03 DAV: 11 -0.100056958819E+04 -0.42156E-04 -0.10543E-06 1504 0.513E-03 0.185E-03 DAV: 12 -0.100056961041E+04 -0.22220E-04 -0.41016E-07 1536 0.356E-03 0.108E-03 DAV: 13 -0.100056962557E+04 -0.15162E-04 0.14387E-06 1472 0.204E-03 0.947E-04 DAV: 14 -0.100056963641E+04 -0.10839E-04 0.18203E-06 1472 0.121E-03 0.666E-04 DAV: 15 -0.100056964478E+04 -0.83734E-05 0.19935E-06 1472 0.914E-04 90 F= -.10095506E+04 E0= -.10095506E+04 d E =-.722092E-01 trial-energy change: -0.072209 1 .order -0.072162 -0.108512 -0.035812 step: 0.6062(harm= 0.6062) dis= 0.04296 next Energy= -1009.559338 (dE=-0.810E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100055888376E+04 0.10753E-01 -0.10209E+01 1792 0.533E+00 0.818E-01 DAV: 2 -0.100057765614E+04 -0.18772E-01 -0.20663E-01 2080 0.717E-01 0.429E-01 DAV: 3 -0.100057639980E+04 0.12563E-02 -0.41244E-03 2176 0.128E-01 0.242E-01 DAV: 4 -0.100057613428E+04 0.26552E-03 -0.30810E-03 2048 0.105E-01 0.772E-02 DAV: 5 -0.100057612864E+04 0.56343E-05 -0.54117E-04 2304 0.502E-02 0.361E-02 DAV: 6 -0.100057614261E+04 -0.13973E-04 -0.12356E-04 2080 0.187E-02 0.197E-02 DAV: 7 -0.100057614846E+04 -0.58426E-05 -0.61717E-06 1568 0.817E-03 91 F= -.10095593E+04 E0= -.10095593E+04 d E =-.809354E-01 curvature: -3.44 expect dE=-0.784E+00 dE for cont linesearch -0.267E-08 trial: gam= 0.79653 g(F)= 0.228E+00 g(S)= 0.000E+00 ort =-0.485E-04 (trialstep = 0.446E+00) search vector abs. value= 0.215E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100057805908E+04 -0.19165E-02 -0.36790E+01 1792 0.101E+01 0.179E+00 DAV: 2 -0.100064543114E+04 -0.67372E-01 -0.74066E-01 2112 0.136E+00 0.849E-01 DAV: 3 -0.100064080136E+04 0.46298E-02 -0.15499E-02 2208 0.242E-01 0.471E-01 DAV: 4 -0.100063961300E+04 0.11884E-02 -0.10421E-02 2112 0.202E-01 0.135E-01 DAV: 5 -0.100063963730E+04 -0.24301E-04 -0.18784E-03 2176 0.890E-02 0.757E-02 DAV: 6 -0.100063965603E+04 -0.18724E-04 -0.54073E-04 2176 0.399E-02 0.390E-02 DAV: 7 -0.100063967081E+04 -0.14783E-04 -0.48799E-05 2272 0.196E-02 0.196E-02 DAV: 8 -0.100063971204E+04 -0.41227E-04 -0.20542E-05 1888 0.145E-02 0.714E-03 DAV: 9 -0.100063974623E+04 -0.34193E-04 -0.79938E-06 1504 0.859E-03 0.449E-03 DAV: 10 -0.100063978269E+04 -0.36463E-04 -0.14493E-06 1536 0.678E-03 0.297E-03 DAV: 11 -0.100063982733E+04 -0.44635E-04 -0.25026E-06 1504 0.855E-03 0.203E-03 DAV: 12 -0.100063985372E+04 -0.26396E-04 -0.35191E-06 1472 0.596E-03 0.132E-03 DAV: 13 -0.100063986440E+04 -0.10680E-04 0.48474E-07 1504 0.266E-03 0.188E-03 DAV: 14 -0.100063986831E+04 -0.39072E-05 0.19906E-06 1536 0.104E-03 92 F= -.10096267E+04 E0= -.10096267E+04 d E =-.673643E-01 trial-energy change: -0.067364 1 .order -0.067339 -0.101559 -0.033118 step: 0.6621(harm= 0.6621) dis= 0.03973 next Energy= -1009.634643 (dE=-0.754E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100063172945E+04 0.81350E-02 -0.86095E+00 1792 0.490E+00 0.863E-01 DAV: 2 -0.100064745156E+04 -0.15722E-01 -0.17318E-01 2112 0.656E-01 0.412E-01 DAV: 3 -0.100064637206E+04 0.10795E-02 -0.36063E-03 2176 0.117E-01 0.230E-01 DAV: 4 -0.100064610102E+04 0.27104E-03 -0.25329E-03 2080 0.993E-02 0.661E-02 DAV: 5 -0.100064610116E+04 -0.13624E-06 -0.45506E-04 2144 0.438E-02 0.374E-02 DAV: 6 -0.100064610341E+04 -0.22516E-05 -0.13180E-04 2080 0.197E-02 0.192E-02 DAV: 7 -0.100064610629E+04 -0.28773E-05 -0.82820E-06 1728 0.957E-03 93 F= -.10096347E+04 E0= -.10096347E+04 d E =-.754083E-01 curvature: -3.13 expect dE=-0.800E+00 dE for cont linesearch -0.862E-08 trial: gam= 1.12460 g(F)= 0.255E+00 g(S)= 0.000E+00 ort = 0.770E-04 (trialstep = 0.354E+00) search vector abs. value= 0.298E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100065579028E+04 -0.96869E-02 -0.31553E+01 1792 0.929E+00 0.146E+00 DAV: 2 -0.100071331926E+04 -0.57529E-01 -0.62845E-01 2112 0.124E+00 0.724E-01 DAV: 3 -0.100070965093E+04 0.36683E-02 -0.12101E-02 2176 0.220E-01 0.402E-01 DAV: 4 -0.100070878854E+04 0.86239E-03 -0.82661E-03 2144 0.178E-01 0.125E-01 DAV: 5 -0.100070880189E+04 -0.13354E-04 -0.15365E-03 2208 0.847E-02 0.617E-02 DAV: 6 -0.100070882767E+04 -0.25782E-04 -0.31833E-04 2080 0.320E-02 0.340E-02 DAV: 7 -0.100070883802E+04 -0.10349E-04 -0.22948E-05 1952 0.162E-02 0.176E-02 DAV: 8 -0.100070886964E+04 -0.31619E-04 -0.21798E-05 1984 0.162E-02 0.654E-03 DAV: 9 -0.100070889725E+04 -0.27604E-04 -0.89825E-06 1472 0.969E-03 0.404E-03 DAV: 10 -0.100070892215E+04 -0.24900E-04 -0.21672E-06 1536 0.675E-03 0.301E-03 DAV: 11 -0.100070895251E+04 -0.30363E-04 -0.41566E-07 1472 0.740E-03 0.160E-03 DAV: 12 -0.100070896918E+04 -0.16669E-04 -0.13218E-06 1472 0.465E-03 0.123E-03 DAV: 13 -0.100070897710E+04 -0.79205E-05 0.13665E-06 1504 0.210E-03 94 F= -.10097013E+04 E0= -.10097013E+04 d E =-.665586E-01 trial-energy change: -0.066559 1 .order -0.066378 -0.090395 -0.042361 step: 0.6532(harm= 0.6657) dis= 0.04384 next Energy= -1009.719300 (dE=-0.846E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100068617261E+04 0.22797E-01 -0.22605E+01 1792 0.785E+00 0.123E+00 DAV: 2 -0.100072724944E+04 -0.41077E-01 -0.44931E-01 2112 0.104E+00 0.614E-01 DAV: 3 -0.100072461505E+04 0.26344E-02 -0.86472E-03 2176 0.187E-01 0.339E-01 DAV: 4 -0.100072401072E+04 0.60433E-03 -0.59915E-03 2112 0.150E-01 0.105E-01 DAV: 5 -0.100072401140E+04 -0.68308E-06 -0.10979E-03 2240 0.716E-02 0.522E-02 DAV: 6 -0.100072402686E+04 -0.15466E-04 -0.23038E-04 2080 0.271E-02 0.292E-02 DAV: 7 -0.100072403167E+04 -0.48092E-05 -0.14727E-05 1792 0.131E-02 95 F= -.10097194E+04 E0= -.10097194E+04 d E =-.846980E-01 curvature: -3.87 expect dE=-0.896E+00 dE for cont linesearch -0.332E-05 trial: gam= 0.85914 g(F)= 0.231E+00 g(S)= 0.000E+00 ort = 0.160E-02 (trialstep = 0.414E+00) search vector abs. value= 0.243E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100071942176E+04 0.46051E-02 -0.37883E+01 1792 0.102E+01 0.163E+00 DAV: 2 -0.100078987570E+04 -0.70454E-01 -0.76460E-01 2112 0.137E+00 0.827E-01 DAV: 3 -0.100078506178E+04 0.48139E-02 -0.13706E-02 2176 0.233E-01 0.474E-01 DAV: 4 -0.100078385782E+04 0.12040E-02 -0.11122E-02 2080 0.202E-01 0.135E-01 DAV: 5 -0.100078386391E+04 -0.60987E-05 -0.20584E-03 2208 0.944E-02 0.690E-02 DAV: 6 -0.100078389421E+04 -0.30298E-04 -0.41810E-04 2112 0.341E-02 0.388E-02 DAV: 7 -0.100078390878E+04 -0.14564E-04 -0.33708E-05 2112 0.165E-02 0.196E-02 DAV: 8 -0.100078395109E+04 -0.42318E-04 -0.23446E-05 1952 0.132E-02 0.759E-03 DAV: 9 -0.100078398369E+04 -0.32598E-04 -0.64704E-06 1536 0.726E-03 0.442E-03 DAV: 10 -0.100078402341E+04 -0.39714E-04 -0.14743E-06 1536 0.559E-03 0.302E-03 DAV: 11 -0.100078407050E+04 -0.47093E-04 -0.20161E-06 1536 0.658E-03 0.217E-03 DAV: 12 -0.100078409900E+04 -0.28498E-04 -0.19603E-06 1504 0.469E-03 0.144E-03 DAV: 13 -0.100078411338E+04 -0.14376E-04 0.12132E-06 1472 0.210E-03 0.133E-03 DAV: 14 -0.100078412290E+04 -0.95281E-05 0.19424E-06 1472 0.102E-03 96 F= -.10097843E+04 E0= -.10097843E+04 d E =-.649017E-01 trial-energy change: -0.064902 1 .order -0.064981 -0.096281 -0.033682 step: 0.6362(harm= 0.6362) dis= 0.03290 next Energy= -1009.793441 (dE=-0.740E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100077190601E+04 0.12207E-01 -0.10963E+01 1792 0.547E+00 0.875E-01 DAV: 2 -0.100079215954E+04 -0.20254E-01 -0.22012E-01 2144 0.733E-01 0.444E-01 DAV: 3 -0.100079078390E+04 0.13756E-02 -0.39130E-03 2144 0.125E-01 0.254E-01 DAV: 4 -0.100079045481E+04 0.32909E-03 -0.32589E-03 2112 0.109E-01 0.715E-02 DAV: 5 -0.100079045190E+04 0.29075E-05 -0.59014E-04 2208 0.505E-02 0.371E-02 DAV: 6 -0.100079045735E+04 -0.54408E-05 -0.12527E-04 2080 0.187E-02 0.207E-02 DAV: 7 -0.100079045944E+04 -0.20978E-05 -0.67587E-06 1664 0.860E-03 97 F= -.10097931E+04 E0= -.10097931E+04 d E =-.737124E-01 curvature: -3.32 expect dE=-0.709E+00 dE for cont linesearch -0.435E-05 trial: gam= 0.90787 g(F)= 0.213E+00 g(S)= 0.000E+00 ort =-0.178E-02 (trialstep = 0.458E+00) search vector abs. value= 0.221E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100077949255E+04 0.10965E-01 -0.41204E+01 1792 0.106E+01 0.165E+00 DAV: 2 -0.100085569587E+04 -0.76203E-01 -0.81970E-01 2112 0.140E+00 0.817E-01 DAV: 3 -0.100085095064E+04 0.47452E-02 -0.15016E-02 2176 0.238E-01 0.475E-01 DAV: 4 -0.100084965911E+04 0.12915E-02 -0.10831E-02 2080 0.204E-01 0.136E-01 DAV: 5 -0.100084970024E+04 -0.41136E-04 -0.21153E-03 2240 0.920E-02 0.694E-02 DAV: 6 -0.100084972408E+04 -0.23831E-04 -0.41275E-04 2112 0.343E-02 0.387E-02 DAV: 7 -0.100084974329E+04 -0.19210E-04 -0.33063E-05 2144 0.166E-02 0.188E-02 DAV: 8 -0.100084978995E+04 -0.46666E-04 -0.23230E-05 1952 0.133E-02 0.720E-03 DAV: 9 -0.100084982992E+04 -0.39972E-04 -0.73278E-06 1504 0.800E-03 0.444E-03 DAV: 10 -0.100084987117E+04 -0.41248E-04 -0.20047E-06 1536 0.555E-03 0.338E-03 DAV: 11 -0.100084991996E+04 -0.48785E-04 -0.19129E-06 1536 0.613E-03 0.164E-03 DAV: 12 -0.100084994943E+04 -0.29475E-04 -0.14599E-06 1504 0.420E-03 0.134E-03 DAV: 13 -0.100084996483E+04 -0.15404E-04 0.12584E-06 1472 0.191E-03 0.137E-03 DAV: 14 -0.100084997417E+04 -0.93347E-05 0.19915E-06 1472 0.892E-04 98 F= -.10098574E+04 E0= -.10098574E+04 d E =-.642500E-01 trial-energy change: -0.064250 1 .order -0.064269 -0.096977 -0.031562 step: 0.6792(harm= 0.6792) dis= 0.03731 next Energy= -1009.864993 (dE=-0.719E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100083916994E+04 0.10795E-01 -0.95875E+00 1792 0.509E+00 0.795E-01 DAV: 2 -0.100085678931E+04 -0.17619E-01 -0.18977E-01 2112 0.673E-01 0.393E-01 DAV: 3 -0.100085569489E+04 0.10944E-02 -0.34326E-03 2176 0.115E-01 0.226E-01 DAV: 4 -0.100085541642E+04 0.27847E-03 -0.25582E-03 2112 0.986E-02 0.648E-02 DAV: 5 -0.100085542167E+04 -0.52479E-05 -0.49179E-04 2208 0.445E-02 0.334E-02 DAV: 6 -0.100085542617E+04 -0.45035E-05 -0.96194E-05 2080 0.166E-02 99 F= -.10098651E+04 E0= -.10098651E+04 d E =-.719575E-01 curvature: -3.55 expect dE=-0.805E+00 dE for cont linesearch -0.220E-05 trial: gam= 1.02834 g(F)= 0.227E+00 g(S)= 0.000E+00 ort = 0.117E-02 (trialstep = 0.433E+00) search vector abs. value= 0.257E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100083987661E+04 0.15545E-01 -0.44934E+01 1792 0.109E+01 0.164E+00 DAV: 2 -0.100092263254E+04 -0.82756E-01 -0.90225E-01 2112 0.146E+00 0.858E-01 DAV: 3 -0.100091704875E+04 0.55838E-02 -0.16859E-02 2208 0.252E-01 0.484E-01 DAV: 4 -0.100091553077E+04 0.15180E-02 -0.11602E-02 2144 0.201E-01 0.152E-01 DAV: 5 -0.100091558562E+04 -0.54851E-04 -0.21824E-03 2208 0.963E-02 0.681E-02 DAV: 6 -0.100091564132E+04 -0.55702E-04 -0.34757E-04 2144 0.322E-02 0.388E-02 DAV: 7 -0.100091568694E+04 -0.45623E-04 -0.35839E-05 2112 0.163E-02 0.182E-02 DAV: 8 -0.100091576145E+04 -0.74503E-04 -0.23987E-05 2048 0.130E-02 0.693E-03 DAV: 9 -0.100091581631E+04 -0.54864E-04 -0.72074E-06 1568 0.747E-03 0.459E-03 DAV: 10 -0.100091587894E+04 -0.62626E-04 -0.15725E-06 1536 0.548E-03 0.304E-03 DAV: 11 -0.100091594996E+04 -0.71022E-04 -0.27987E-06 1504 0.635E-03 0.195E-03 DAV: 12 -0.100091599040E+04 -0.40437E-04 -0.23071E-06 1536 0.422E-03 0.142E-03 DAV: 13 -0.100091600852E+04 -0.18124E-04 0.13278E-06 1504 0.176E-03 0.134E-03 DAV: 14 -0.100091602167E+04 -0.13149E-04 0.19254E-06 1472 0.962E-04 0.851E-04 DAV: 15 -0.100091603865E+04 -0.16976E-04 0.17824E-06 1376 0.115E-03 0.467E-04 DAV: 16 -0.100091604343E+04 -0.47807E-05 0.22656E-06 1472 0.639E-04 100 F= -.10099300E+04 E0= -.10099300E+04 d E =-.648981E-01 trial-energy change: -0.064898 1 .order -0.064504 -0.098617 -0.030390 step: 0.6164(harm= 0.6254) dis= 0.03467 next Energy= -1009.936445 (dE=-0.714E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100090727838E+04 0.87603E-02 -0.80944E+00 1792 0.466E+00 0.695E-01 DAV: 2 -0.100092201625E+04 -0.14738E-01 -0.16118E-01 2080 0.620E-01 0.363E-01 DAV: 3 -0.100092100998E+04 0.10063E-02 -0.30415E-03 2240 0.107E-01 0.203E-01 DAV: 4 -0.100092074122E+04 0.26876E-03 -0.20859E-03 2112 0.849E-02 0.627E-02 DAV: 5 -0.100092074896E+04 -0.77405E-05 -0.38849E-04 2240 0.407E-02 0.284E-02 DAV: 6 -0.100092075665E+04 -0.76933E-05 -0.57486E-05 2080 0.133E-02 101 F= -.10099365E+04 E0= -.10099365E+04 d E =-.714454E-01 curvature: -3.52 expect dE=-0.617E+00 dE for cont linesearch -0.325E-06 trial: gam= 0.77142 g(F)= 0.175E+00 g(S)= 0.000E+00 ort = 0.487E-03 (trialstep = 0.469E+00) search vector abs. value= 0.171E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100090985266E+04 0.10896E-01 -0.36641E+01 1792 0.100E+01 0.154E+00 DAV: 2 -0.100097747402E+04 -0.67621E-01 -0.74321E-01 2112 0.135E+00 0.820E-01 DAV: 3 -0.100097290421E+04 0.45698E-02 -0.13793E-02 2176 0.226E-01 0.476E-01 DAV: 4 -0.100097151963E+04 0.13846E-02 -0.11044E-02 2144 0.203E-01 0.135E-01 DAV: 5 -0.100097153642E+04 -0.16789E-04 -0.20944E-03 2208 0.928E-02 0.715E-02 DAV: 6 -0.100097157918E+04 -0.42756E-04 -0.45641E-04 2112 0.362E-02 0.379E-02 DAV: 7 -0.100097161027E+04 -0.31091E-04 -0.34040E-05 2176 0.165E-02 0.206E-02 DAV: 8 -0.100097167436E+04 -0.64088E-04 -0.23700E-05 2048 0.126E-02 0.720E-03 DAV: 9 -0.100097172011E+04 -0.45759E-04 -0.47555E-06 1536 0.656E-03 0.405E-03 DAV: 10 -0.100097177260E+04 -0.52490E-04 -0.76413E-07 1536 0.475E-03 0.272E-03 DAV: 11 -0.100097183615E+04 -0.63548E-04 -0.14857E-06 1536 0.595E-03 0.167E-03 DAV: 12 -0.100097187830E+04 -0.42151E-04 -0.18684E-06 1568 0.464E-03 0.117E-03 DAV: 13 -0.100097189986E+04 -0.21556E-04 0.10582E-06 1536 0.223E-03 0.118E-03 DAV: 14 -0.100097191183E+04 -0.11969E-04 0.19296E-06 1504 0.108E-03 0.748E-04 DAV: 15 -0.100097192652E+04 -0.14691E-04 0.18151E-06 1440 0.120E-03 0.557E-04 DAV: 16 -0.100097192935E+04 -0.28342E-05 0.22889E-06 1536 0.635E-04 102 F= -.10099924E+04 E0= -.10099924E+04 d E =-.558979E-01 trial-energy change: -0.055898 1 .order -0.055600 -0.082426 -0.028774 step: 0.7091(harm= 0.7212) dis= 0.03370 next Energy= -1009.999797 (dE=-0.633E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100096100641E+04 0.10920E-01 -0.95484E+00 1792 0.510E+00 0.784E-01 DAV: 2 -0.100097850634E+04 -0.17500E-01 -0.19283E-01 2144 0.686E-01 0.419E-01 DAV: 3 -0.100097731649E+04 0.11899E-02 -0.35527E-03 2144 0.115E-01 0.243E-01 DAV: 4 -0.100097696259E+04 0.35390E-03 -0.29310E-03 2144 0.105E-01 0.678E-02 DAV: 5 -0.100097696116E+04 0.14296E-05 -0.55567E-04 2240 0.477E-02 0.370E-02 DAV: 6 -0.100097696696E+04 -0.57918E-05 -0.11991E-04 2112 0.187E-02 0.194E-02 DAV: 7 -0.100097697251E+04 -0.55561E-05 -0.59212E-06 1536 0.844E-03 103 F= -.10099999E+04 E0= -.10099999E+04 d E =-.633512E-01 curvature: -3.50 expect dE=-0.623E+00 dE for cont linesearch -0.375E-05 trial: gam= 0.96551 g(F)= 0.178E+00 g(S)= 0.000E+00 ort = 0.135E-02 (trialstep = 0.498E+00) search vector abs. value= 0.177E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100095623610E+04 0.20731E-01 -0.41758E+01 1792 0.107E+01 0.166E+00 DAV: 2 -0.100103385029E+04 -0.77614E-01 -0.84762E-01 2112 0.143E+00 0.820E-01 DAV: 3 -0.100102881457E+04 0.50357E-02 -0.16027E-02 2240 0.244E-01 0.471E-01 DAV: 4 -0.100102745037E+04 0.13642E-02 -0.11244E-02 2112 0.202E-01 0.146E-01 DAV: 5 -0.100102748303E+04 -0.32659E-04 -0.20665E-03 2176 0.959E-02 0.691E-02 DAV: 6 -0.100102754915E+04 -0.66125E-04 -0.47041E-04 2112 0.369E-02 0.388E-02 DAV: 7 -0.100102759167E+04 -0.42521E-04 -0.38570E-05 2304 0.167E-02 0.192E-02 DAV: 8 -0.100102766448E+04 -0.72807E-04 -0.21526E-05 1952 0.119E-02 0.661E-03 DAV: 9 -0.100102771871E+04 -0.54225E-04 -0.47175E-06 1536 0.671E-03 0.388E-03 DAV: 10 -0.100102777382E+04 -0.55117E-04 -0.12567E-06 1536 0.468E-03 0.267E-03 DAV: 11 -0.100102783994E+04 -0.66116E-04 -0.16242E-06 1536 0.519E-03 0.156E-03 DAV: 12 -0.100102787772E+04 -0.37786E-04 -0.82107E-07 1504 0.344E-03 0.115E-03 DAV: 13 -0.100102789917E+04 -0.21449E-04 0.13791E-06 1472 0.174E-03 0.107E-03 DAV: 14 -0.100102791436E+04 -0.15183E-04 0.18034E-06 1504 0.105E-03 0.697E-04 DAV: 15 -0.100102792776E+04 -0.13398E-04 0.18840E-06 1472 0.110E-03 0.463E-04 DAV: 16 -0.100102793189E+04 -0.41359E-05 0.22804E-06 1504 0.585E-04 104 F= -.10100565E+04 E0= -.10100565E+04 d E =-.566243E-01 trial-energy change: -0.056624 1 .order -0.056693 -0.089498 -0.023887 step: 0.6797(harm= 0.6797) dis= 0.03745 next Energy= -1010.060905 (dE=-0.610E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100102084771E+04 0.70800E-02 -0.55329E+00 1792 0.389E+00 0.605E-01 DAV: 2 -0.100103102985E+04 -0.10182E-01 -0.11149E-01 2080 0.518E-01 0.297E-01 DAV: 3 -0.100103036540E+04 0.66445E-03 -0.20885E-03 2144 0.887E-02 0.168E-01 DAV: 4 -0.100103019480E+04 0.17060E-03 -0.14841E-03 2080 0.735E-02 0.517E-02 DAV: 5 -0.100103019591E+04 -0.11091E-05 -0.27087E-04 2176 0.348E-02 0.248E-02 DAV: 6 -0.100103020262E+04 -0.67111E-05 -0.58045E-05 2112 0.132E-02 105 F= -.10100608E+04 E0= -.10100608E+04 d E =-.609535E-01 curvature: -3.35 expect dE=-0.613E+00 dE for cont linesearch -0.416E-07 trial: gam= 1.04104 g(F)= 0.183E+00 g(S)= 0.000E+00 ort = 0.148E-03 (trialstep = 0.450E+00) search vector abs. value= 0.210E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100100707872E+04 0.23117E-01 -0.42304E+01 1792 0.107E+01 0.164E+00 DAV: 2 -0.100108515000E+04 -0.78071E-01 -0.85073E-01 2080 0.143E+00 0.864E-01 DAV: 3 -0.100107970971E+04 0.54403E-02 -0.15399E-02 2208 0.241E-01 0.505E-01 DAV: 4 -0.100107826219E+04 0.14475E-02 -0.13539E-02 2144 0.220E-01 0.147E-01 DAV: 5 -0.100107823768E+04 0.24513E-04 -0.24896E-03 2240 0.103E-01 0.727E-02 DAV: 6 -0.100107828525E+04 -0.47564E-04 -0.51482E-04 2112 0.374E-02 0.406E-02 DAV: 7 -0.100107831293E+04 -0.27683E-04 -0.36639E-05 2112 0.169E-02 0.218E-02 DAV: 8 -0.100107837794E+04 -0.65006E-04 -0.29364E-05 2048 0.127E-02 0.753E-03 DAV: 9 -0.100107842545E+04 -0.47514E-04 -0.45577E-06 1568 0.617E-03 0.432E-03 DAV: 10 -0.100107847990E+04 -0.54450E-04 -0.10218E-06 1536 0.399E-03 0.286E-03 DAV: 11 -0.100107854614E+04 -0.66245E-04 -0.20251E-06 1568 0.496E-03 0.179E-03 DAV: 12 -0.100107859467E+04 -0.48524E-04 -0.20950E-06 1536 0.417E-03 0.128E-03 DAV: 13 -0.100107861875E+04 -0.24082E-04 0.98190E-07 1504 0.195E-03 0.145E-03 DAV: 14 -0.100107862577E+04 -0.70170E-05 0.20905E-06 1568 0.784E-04 106 F= -.10101149E+04 E0= -.10101149E+04 d E =-.540539E-01 trial-energy change: -0.054054 1 .order -0.053753 -0.082466 -0.025040 step: 0.6383(harm= 0.6466) dis= 0.03489 next Energy= -1010.120120 (dE=-0.593E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100106913592E+04 0.94828E-02 -0.73725E+00 1792 0.448E+00 0.681E-01 DAV: 2 -0.100108263173E+04 -0.13496E-01 -0.14743E-01 2080 0.597E-01 0.360E-01 DAV: 3 -0.100108168646E+04 0.94526E-03 -0.26628E-03 2240 0.101E-01 0.209E-01 DAV: 4 -0.100108143883E+04 0.24763E-03 -0.23773E-03 2112 0.927E-02 0.601E-02 DAV: 5 -0.100108143087E+04 0.79675E-05 -0.43184E-04 2176 0.431E-02 0.307E-02 DAV: 6 -0.100108143751E+04 -0.66408E-05 -0.95802E-05 2112 0.162E-02 107 F= -.10101201E+04 E0= -.10101201E+04 d E =-.592395E-01 curvature: -3.71 expect dE=-0.655E+00 dE for cont linesearch -0.229E-05 trial: gam= 0.95985 g(F)= 0.177E+00 g(S)= 0.000E+00 ort =-0.114E-02 (trialstep = 0.486E+00) search vector abs. value= 0.211E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100104627478E+04 0.35156E-01 -0.49625E+01 1792 0.117E+01 0.170E+00 DAV: 2 -0.100113905602E+04 -0.92781E-01 -0.10085E+00 2112 0.155E+00 0.898E-01 DAV: 3 -0.100113315164E+04 0.59044E-02 -0.18130E-02 2240 0.261E-01 0.523E-01 DAV: 4 -0.100113167040E+04 0.14812E-02 -0.15238E-02 2112 0.236E-01 0.160E-01 DAV: 5 -0.100113166035E+04 0.10044E-04 -0.28208E-03 2176 0.112E-01 0.776E-02 DAV: 6 -0.100113175577E+04 -0.95421E-04 -0.63701E-04 2112 0.410E-02 0.442E-02 DAV: 7 -0.100113179880E+04 -0.43025E-04 -0.44183E-05 2144 0.169E-02 0.239E-02 DAV: 8 -0.100113188471E+04 -0.85913E-04 -0.35066E-05 2080 0.131E-02 0.794E-03 DAV: 9 -0.100113193623E+04 -0.51520E-04 -0.45143E-06 1536 0.626E-03 0.419E-03 DAV: 10 -0.100113199009E+04 -0.53861E-04 -0.13551E-06 1504 0.373E-03 0.287E-03 DAV: 11 -0.100113205652E+04 -0.66430E-04 -0.99215E-07 1536 0.420E-03 0.162E-03 DAV: 12 -0.100113210167E+04 -0.45145E-04 -0.88604E-07 1536 0.344E-03 0.119E-03 DAV: 13 -0.100113213205E+04 -0.30378E-04 0.73098E-07 1472 0.211E-03 0.987E-04 DAV: 14 -0.100113214678E+04 -0.14729E-04 0.17123E-06 1536 0.119E-03 0.575E-04 DAV: 15 -0.100113215860E+04 -0.11820E-04 0.19085E-06 1472 0.976E-04 0.398E-04 DAV: 16 -0.100113216434E+04 -0.57486E-05 0.22321E-06 1536 0.575E-04 108 F= -.10101782E+04 E0= -.10101782E+04 d E =-.581036E-01 trial-energy change: -0.058104 1 .order -0.057646 -0.085335 -0.029956 step: 0.7303(harm= 0.7485) dis= 0.04207 next Energy= -1010.185758 (dE=-0.657E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100111488471E+04 0.17274E-01 -0.12572E+01 1792 0.586E+00 0.855E-01 DAV: 2 -0.100113816368E+04 -0.23279E-01 -0.25360E-01 2112 0.779E-01 0.451E-01 DAV: 3 -0.100113666796E+04 0.14957E-02 -0.45559E-03 2240 0.131E-01 0.260E-01 DAV: 4 -0.100113630492E+04 0.36305E-03 -0.38442E-03 2112 0.118E-01 0.793E-02 DAV: 5 -0.100113629732E+04 0.75920E-05 -0.70495E-04 2176 0.561E-02 0.390E-02 DAV: 6 -0.100113631816E+04 -0.20840E-04 -0.16022E-04 2144 0.207E-02 0.222E-02 DAV: 7 -0.100113632797E+04 -0.98059E-05 -0.76545E-06 1632 0.822E-03 109 F= -.10101860E+04 E0= -.10101860E+04 d E =-.659814E-01 curvature: -4.48 expect dE=-0.871E+00 dE for cont linesearch -0.255E-04 trial: gam= 1.03279 g(F)= 0.194E+00 g(S)= 0.000E+00 ort = 0.347E-02 (trialstep = 0.460E+00) search vector abs. value= 0.245E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100109790001E+04 0.38418E-01 -0.53638E+01 1792 0.121E+01 0.180E+00 DAV: 2 -0.100119714198E+04 -0.99242E-01 -0.10819E+00 2112 0.161E+00 0.931E-01 DAV: 3 -0.100119090620E+04 0.62358E-02 -0.20151E-02 2208 0.270E-01 0.538E-01 DAV: 4 -0.100118920600E+04 0.17002E-02 -0.14572E-02 2112 0.231E-01 0.169E-01 DAV: 5 -0.100118924056E+04 -0.34562E-04 -0.26972E-03 2304 0.106E-01 0.784E-02 DAV: 6 -0.100118931263E+04 -0.72069E-04 -0.53483E-04 2112 0.385E-02 0.436E-02 DAV: 7 -0.100118935351E+04 -0.40881E-04 -0.40283E-05 2176 0.169E-02 0.213E-02 DAV: 8 -0.100118942825E+04 -0.74743E-04 -0.31403E-05 2112 0.126E-02 0.712E-03 DAV: 9 -0.100118947559E+04 -0.47339E-04 -0.39391E-06 1536 0.595E-03 0.428E-03 DAV: 10 -0.100118952507E+04 -0.49476E-04 -0.69801E-07 1472 0.360E-03 0.292E-03 DAV: 11 -0.100118958885E+04 -0.63783E-04 -0.10463E-06 1504 0.433E-03 0.168E-03 DAV: 12 -0.100118963420E+04 -0.45349E-04 -0.11975E-06 1536 0.372E-03 0.114E-03 DAV: 13 -0.100118966067E+04 -0.26474E-04 0.10534E-06 1472 0.191E-03 0.106E-03 DAV: 14 -0.100118967197E+04 -0.11293E-04 0.19913E-06 1536 0.898E-04 0.713E-04 DAV: 15 -0.100118968675E+04 -0.14781E-04 0.18958E-06 1440 0.106E-03 0.431E-04 DAV: 16 -0.100118969017E+04 -0.34263E-05 0.23113E-06 1568 0.532E-04 110 F= -.10102467E+04 E0= -.10102467E+04 d E =-.606991E-01 trial-energy change: -0.060699 1 .order -0.060501 -0.091088 -0.029914 step: 0.6788(harm= 0.6851) dis= 0.03366 next Energy= -1010.253869 (dE=-0.678E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100117292343E+04 0.16763E-01 -0.12122E+01 1792 0.576E+00 0.853E-01 DAV: 2 -0.100119519848E+04 -0.22275E-01 -0.24325E-01 2112 0.763E-01 0.442E-01 DAV: 3 -0.100119381309E+04 0.13854E-02 -0.44762E-03 2208 0.127E-01 0.255E-01 DAV: 4 -0.100119344302E+04 0.37007E-03 -0.34123E-03 2112 0.112E-01 0.782E-02 DAV: 5 -0.100119344424E+04 -0.12201E-05 -0.62707E-04 2304 0.509E-02 0.378E-02 DAV: 6 -0.100119345680E+04 -0.12565E-04 -0.12660E-04 2112 0.189E-02 0.209E-02 DAV: 7 -0.100119346494E+04 -0.81334E-05 -0.54777E-06 1472 0.797E-03 111 F= -.10102540E+04 E0= -.10102540E+04 d E =-.679404E-01 curvature: -4.24 expect dE=-0.768E+00 dE for cont linesearch -0.186E-05 trial: gam= 0.95918 g(F)= 0.181E+00 g(S)= 0.000E+00 ort = 0.104E-02 (trialstep = 0.504E+00) search vector abs. value= 0.244E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100112286788E+04 0.70589E-01 -0.67177E+01 1792 0.135E+01 0.187E+00 DAV: 2 -0.100124816375E+04 -0.12530E+00 -0.13656E+00 2112 0.181E+00 0.103E+00 DAV: 3 -0.100124015719E+04 0.80066E-02 -0.24091E-02 2176 0.299E-01 0.601E-01 DAV: 4 -0.100123768931E+04 0.24679E-02 -0.19028E-02 2112 0.267E-01 0.191E-01 DAV: 5 -0.100123772252E+04 -0.33211E-04 -0.37886E-03 2272 0.125E-01 0.889E-02 DAV: 6 -0.100123780925E+04 -0.86728E-04 -0.63410E-04 2144 0.425E-02 0.473E-02 DAV: 7 -0.100123786360E+04 -0.54356E-04 -0.48155E-05 2112 0.194E-02 0.229E-02 DAV: 8 -0.100123796202E+04 -0.98417E-04 -0.45247E-05 2272 0.176E-02 0.800E-03 DAV: 9 -0.100123802425E+04 -0.62226E-04 -0.11945E-05 1664 0.870E-03 0.564E-03 DAV: 10 -0.100123808085E+04 -0.56609E-04 -0.12268E-06 1472 0.482E-03 0.371E-03 DAV: 11 -0.100123817960E+04 -0.98749E-04 -0.66145E-06 1664 0.864E-03 0.241E-03 DAV: 12 -0.100123821388E+04 -0.34272E-04 -0.30366E-06 1536 0.461E-03 0.144E-03 DAV: 13 -0.100123824123E+04 -0.27358E-04 0.54185E-07 1472 0.275E-03 0.129E-03 DAV: 14 -0.100123825924E+04 -0.18003E-04 0.14003E-06 1504 0.146E-03 0.978E-04 DAV: 15 -0.100123827356E+04 -0.14323E-04 0.17935E-06 1472 0.117E-03 0.436E-04 DAV: 16 -0.100123827987E+04 -0.63097E-05 0.21678E-06 1504 0.688E-04 112 F= -.10103063E+04 E0= -.10103063E+04 d E =-.522990E-01 trial-energy change: -0.052299 1 .order -0.052332 -0.091639 -0.013026 step: 0.5873(harm= 0.5873) dis= 0.02965 next Energy= -1010.307390 (dE=-0.534E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100123503113E+04 0.32424E-02 -0.18442E+00 1792 0.224E+00 0.308E-01 DAV: 2 -0.100123841957E+04 -0.33884E-02 -0.37118E-02 2080 0.298E-01 0.171E-01 DAV: 3 -0.100123820614E+04 0.21342E-03 -0.64290E-04 2144 0.492E-02 0.992E-02 DAV: 4 -0.100123814655E+04 0.59598E-04 -0.52785E-04 2080 0.446E-02 0.311E-02 DAV: 5 -0.100123814703E+04 -0.48724E-06 -0.10291E-04 2272 0.208E-02 0.151E-02 DAV: 6 -0.100123814937E+04 -0.23366E-05 -0.15451E-05 1792 0.728E-03 113 F= -.10103074E+04 E0= -.10103074E+04 d E =-.534047E-01 curvature: -3.94 expect dE=-0.523E+00 dE for cont linesearch -0.102E-08 trial: gam= 0.74433 g(F)= 0.133E+00 g(S)= 0.000E+00 ort = 0.251E-04 (trialstep = 0.521E+00) search vector abs. value= 0.149E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100119495083E+04 0.43196E-01 -0.45738E+01 1792 0.112E+01 0.158E+00 DAV: 2 -0.100128142741E+04 -0.86477E-01 -0.94021E-01 2112 0.150E+00 0.799E-01 DAV: 3 -0.100127615484E+04 0.52726E-02 -0.16366E-02 2208 0.249E-01 0.475E-01 DAV: 4 -0.100127454035E+04 0.16145E-02 -0.13599E-02 2176 0.234E-01 0.155E-01 DAV: 5 -0.100127453769E+04 0.26561E-05 -0.27871E-03 2208 0.106E-01 0.768E-02 DAV: 6 -0.100127458546E+04 -0.47763E-04 -0.50452E-04 2144 0.367E-02 0.415E-02 DAV: 7 -0.100127461248E+04 -0.27022E-04 -0.26184E-05 2080 0.154E-02 0.220E-02 DAV: 8 -0.100127467023E+04 -0.57757E-04 -0.30148E-05 1984 0.156E-02 0.655E-03 DAV: 9 -0.100127470751E+04 -0.37278E-04 -0.81185E-06 1536 0.766E-03 0.436E-03 DAV: 10 -0.100127474273E+04 -0.35217E-04 -0.69126E-07 1440 0.456E-03 0.303E-03 DAV: 11 -0.100127479085E+04 -0.48121E-04 -0.13363E-06 1408 0.611E-03 0.172E-03 DAV: 12 -0.100127481511E+04 -0.24259E-04 -0.14481E-06 1536 0.399E-03 0.119E-03 DAV: 13 -0.100127482865E+04 -0.13543E-04 0.12852E-06 1472 0.209E-03 0.119E-03 DAV: 14 -0.100127483821E+04 -0.95587E-05 0.19052E-06 1504 0.109E-03 114 F= -.10103490E+04 E0= -.10103490E+04 d E =-.415882E-01 trial-energy change: -0.041588 1 .order -0.041139 -0.069042 -0.013235 step: 0.6371(harm= 0.6440) dis= 0.02633 next Energy= -1010.350458 (dE=-0.431E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100127132224E+04 0.35064E-02 -0.22937E+00 1792 0.251E+00 0.352E-01 DAV: 2 -0.100127560913E+04 -0.42869E-02 -0.46747E-02 2144 0.334E-01 0.179E-01 DAV: 3 -0.100127535132E+04 0.25781E-03 -0.81031E-04 2080 0.555E-02 0.107E-01 DAV: 4 -0.100127527970E+04 0.71620E-04 -0.68838E-04 2144 0.528E-02 0.341E-02 DAV: 5 -0.100127527987E+04 -0.16247E-06 -0.13997E-04 2272 0.239E-02 0.173E-02 DAV: 6 -0.100127528266E+04 -0.27968E-05 -0.22331E-05 1856 0.824E-03 115 F= -.10103505E+04 E0= -.10103505E+04 d E =-.431133E-01 curvature: -3.59 expect dE=-0.440E+00 dE for cont linesearch -0.508E-06 trial: gam= 0.90685 g(F)= 0.122E+00 g(S)= 0.000E+00 ort = 0.458E-03 (trialstep = 0.544E+00) search vector abs. value= 0.134E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100123256073E+04 0.42719E-01 -0.46984E+01 1792 0.113E+01 0.167E+00 DAV: 2 -0.100132170640E+04 -0.89146E-01 -0.97050E-01 2112 0.152E+00 0.834E-01 DAV: 3 -0.100131627507E+04 0.54313E-02 -0.17271E-02 2176 0.256E-01 0.477E-01 DAV: 4 -0.100131473589E+04 0.15392E-02 -0.12062E-02 2112 0.209E-01 0.162E-01 DAV: 5 -0.100131473047E+04 0.54190E-05 -0.22896E-03 2272 0.101E-01 0.706E-02 DAV: 6 -0.100131479501E+04 -0.64540E-04 -0.40076E-04 2112 0.344E-02 0.393E-02 DAV: 7 -0.100131483405E+04 -0.39040E-04 -0.31592E-05 2176 0.153E-02 0.192E-02 DAV: 8 -0.100131489961E+04 -0.65557E-04 -0.23140E-05 1984 0.130E-02 0.655E-03 DAV: 9 -0.100131494255E+04 -0.42942E-04 -0.55526E-06 1504 0.703E-03 0.456E-03 DAV: 10 -0.100131498984E+04 -0.47285E-04 -0.92891E-07 1440 0.531E-03 0.278E-03 DAV: 11 -0.100131504465E+04 -0.54808E-04 -0.22387E-06 1472 0.673E-03 0.213E-03 DAV: 12 -0.100131507203E+04 -0.27378E-04 -0.19885E-06 1504 0.439E-03 0.149E-03 DAV: 13 -0.100131508765E+04 -0.15621E-04 0.10438E-06 1440 0.235E-03 0.119E-03 DAV: 14 -0.100131509970E+04 -0.12053E-04 0.16048E-06 1504 0.135E-03 0.685E-04 DAV: 15 -0.100131510736E+04 -0.76626E-05 0.20481E-06 1440 0.887E-04 116 F= -.10103943E+04 E0= -.10103943E+04 d E =-.438052E-01 trial-energy change: -0.043805 1 .order -0.043976 -0.066807 -0.021146 step: 0.8044(harm= 0.7957) dis= 0.02967 next Energy= -1010.399348 (dE=-0.489E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100129937042E+04 0.15729E-01 -0.10777E+01 1792 0.544E+00 0.798E-01 DAV: 2 -0.100131963666E+04 -0.20266E-01 -0.22102E-01 2048 0.727E-01 0.399E-01 DAV: 3 -0.100131840502E+04 0.12316E-02 -0.39190E-03 2144 0.122E-01 0.227E-01 DAV: 4 -0.100131806790E+04 0.33712E-03 -0.27409E-03 2112 0.995E-02 0.762E-02 DAV: 5 -0.100131806575E+04 0.21529E-05 -0.52088E-04 2272 0.483E-02 0.336E-02 DAV: 6 -0.100131807932E+04 -0.13575E-04 -0.87922E-05 2112 0.162E-02 0.189E-02 DAV: 7 -0.100131808896E+04 -0.96411E-05 -0.38578E-06 1472 0.707E-03 117 F= -.10103992E+04 E0= -.10103992E+04 d E =-.486760E-01 curvature: -4.35 expect dE=-0.685E+00 dE for cont linesearch -0.755E-05 trial: gam= 1.28743 g(F)= 0.158E+00 g(S)= 0.000E+00 ort =-0.153E-02 (trialstep = 0.336E+00) search vector abs. value= 0.238E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100129650980E+04 0.21570E-01 -0.33077E+01 1792 0.954E+00 0.132E+00 DAV: 2 -0.100135836863E+04 -0.61859E-01 -0.66864E-01 2112 0.126E+00 0.643E-01 DAV: 3 -0.100135455327E+04 0.38154E-02 -0.10833E-02 2176 0.202E-01 0.384E-01 DAV: 4 -0.100135326953E+04 0.12837E-02 -0.10179E-02 2112 0.209E-01 0.119E-01 DAV: 5 -0.100135328401E+04 -0.14477E-04 -0.21776E-03 2176 0.906E-02 0.740E-02 DAV: 6 -0.100135330606E+04 -0.22055E-04 -0.51039E-04 2080 0.363E-02 0.365E-02 DAV: 7 -0.100135333465E+04 -0.28586E-04 -0.28337E-05 1920 0.157E-02 0.209E-02 DAV: 8 -0.100135339267E+04 -0.58016E-04 -0.23612E-05 1920 0.141E-02 0.708E-03 DAV: 9 -0.100135343957E+04 -0.46908E-04 -0.73387E-06 1504 0.787E-03 0.384E-03 DAV: 10 -0.100135347892E+04 -0.39350E-04 -0.78165E-07 1472 0.471E-03 0.291E-03 DAV: 11 -0.100135353920E+04 -0.60273E-04 -0.28960E-06 1472 0.685E-03 0.155E-03 DAV: 12 -0.100135355923E+04 -0.20037E-04 -0.19186E-06 1536 0.357E-03 0.143E-03 DAV: 13 -0.100135357325E+04 -0.14018E-04 0.13376E-06 1504 0.190E-03 0.125E-03 DAV: 14 -0.100135358630E+04 -0.13047E-04 0.16124E-06 1472 0.123E-03 0.767E-04 DAV: 15 -0.100135359440E+04 -0.81056E-05 0.20481E-06 1504 0.912E-04 118 F= -.10104375E+04 E0= -.10104375E+04 d E =-.383704E-01 trial-energy change: -0.038370 1 .order -0.038393 -0.052320 -0.024466 step: 0.6318(harm= 0.6318) dis= 0.03258 next Energy= -1010.448311 (dE=-0.491E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100131720171E+04 0.36385E-01 -0.25503E+01 1792 0.838E+00 0.116E+00 DAV: 2 -0.100136480385E+04 -0.47602E-01 -0.51463E-01 2112 0.111E+00 0.564E-01 DAV: 3 -0.100136188738E+04 0.29165E-02 -0.83808E-03 2208 0.177E-01 0.337E-01 DAV: 4 -0.100136090670E+04 0.98068E-03 -0.79815E-03 2176 0.184E-01 0.105E-01 DAV: 5 -0.100136090244E+04 0.42624E-05 -0.17084E-03 2240 0.797E-02 0.638E-02 DAV: 6 -0.100136091000E+04 -0.75595E-05 -0.33264E-04 2112 0.298E-02 0.322E-02 DAV: 7 -0.100136092722E+04 -0.17218E-04 -0.14834E-05 1728 0.125E-02 0.173E-02 DAV: 8 -0.100136096545E+04 -0.38231E-04 -0.17247E-05 1856 0.124E-02 0.537E-03 DAV: 9 -0.100136099738E+04 -0.31927E-04 -0.49614E-06 1472 0.658E-03 0.331E-03 DAV: 10 -0.100136102345E+04 -0.26073E-04 0.40133E-07 1472 0.374E-03 0.239E-03 DAV: 11 -0.100136106396E+04 -0.40507E-04 -0.10496E-06 1472 0.539E-03 0.132E-03 DAV: 12 -0.100136107790E+04 -0.13947E-04 -0.30555E-07 1504 0.284E-03 0.114E-03 DAV: 13 -0.100136108828E+04 -0.10380E-04 0.17233E-06 1504 0.158E-03 0.887E-04 DAV: 14 -0.100136109877E+04 -0.10489E-04 0.18178E-06 1472 0.109E-03 0.469E-04 DAV: 15 -0.100136110408E+04 -0.53049E-05 0.22065E-06 1504 0.712E-04 119 F= -.10104476E+04 E0= -.10104476E+04 d E =-.484009E-01 curvature: -4.84 expect dE=-0.662E+00 dE for cont linesearch -0.433E-04 trial: gam= 0.88466 g(F)= 0.137E+00 g(S)= 0.000E+00 ort =-0.462E-02 (trialstep = 0.395E+00) search vector abs. value= 0.199E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100133157457E+04 0.29524E-01 -0.36613E+01 1792 0.100E+01 0.138E+00 DAV: 2 -0.100140118944E+04 -0.69615E-01 -0.75584E-01 2112 0.134E+00 0.742E-01 DAV: 3 -0.100139740363E+04 0.37858E-02 -0.12465E-02 2208 0.214E-01 0.433E-01 DAV: 4 -0.100139621895E+04 0.11847E-02 -0.87162E-03 2144 0.180E-01 0.149E-01 DAV: 5 -0.100139622965E+04 -0.10706E-04 -0.17254E-03 2304 0.884E-02 0.633E-02 DAV: 6 -0.100139628519E+04 -0.55534E-04 -0.29295E-04 2112 0.300E-02 0.331E-02 DAV: 7 -0.100139631873E+04 -0.33544E-04 -0.26153E-05 1920 0.140E-02 0.162E-02 DAV: 8 -0.100139637307E+04 -0.54337E-04 -0.17348E-05 1920 0.113E-02 0.532E-03 DAV: 9 -0.100139640792E+04 -0.34852E-04 -0.42489E-06 1472 0.607E-03 0.356E-03 DAV: 10 -0.100139644380E+04 -0.35874E-04 0.27519E-07 1472 0.410E-03 0.224E-03 DAV: 11 -0.100139648943E+04 -0.45629E-04 -0.85872E-07 1504 0.547E-03 0.157E-03 DAV: 12 -0.100139651432E+04 -0.24895E-04 -0.10053E-06 1536 0.391E-03 0.957E-04 DAV: 13 -0.100139652728E+04 -0.12958E-04 0.12500E-06 1504 0.198E-03 0.976E-04 DAV: 14 -0.100139653437E+04 -0.70920E-05 0.19504E-06 1536 0.104E-03 120 F= -.10104853E+04 E0= -.10104853E+04 d E =-.377148E-01 trial-energy change: -0.037715 1 .order -0.037751 -0.052484 -0.023018 step: 0.7044(harm= 0.7044) dis= 0.03173 next Energy= -1010.494314 (dE=-0.467E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100136393835E+04 0.32589E-01 -0.22332E+01 1792 0.784E+00 0.107E+00 DAV: 2 -0.100140625743E+04 -0.42319E-01 -0.46021E-01 2048 0.105E+00 0.580E-01 DAV: 3 -0.100140395662E+04 0.23008E-02 -0.75867E-03 2176 0.168E-01 0.336E-01 DAV: 4 -0.100140325219E+04 0.70443E-03 -0.53078E-03 2112 0.141E-01 0.116E-01 DAV: 5 -0.100140325709E+04 -0.48954E-05 -0.10472E-03 2304 0.687E-02 0.497E-02 DAV: 6 -0.100140329162E+04 -0.34529E-04 -0.18052E-04 2112 0.236E-02 0.258E-02 DAV: 7 -0.100140331422E+04 -0.22600E-04 -0.13222E-05 1568 0.109E-02 0.127E-02 DAV: 8 -0.100140335233E+04 -0.38112E-04 -0.12743E-05 1664 0.947E-03 0.444E-03 DAV: 9 -0.100140337542E+04 -0.23087E-04 -0.26299E-06 1536 0.508E-03 0.284E-03 DAV: 10 -0.100140339919E+04 -0.23777E-04 0.78707E-07 1504 0.326E-03 0.186E-03 DAV: 11 -0.100140342969E+04 -0.30496E-04 0.31591E-07 1504 0.413E-03 0.129E-03 DAV: 12 -0.100140344751E+04 -0.17819E-04 0.39543E-07 1536 0.304E-03 0.757E-04 DAV: 13 -0.100140345793E+04 -0.10421E-04 0.16563E-06 1504 0.167E-03 0.698E-04 DAV: 14 -0.100140346366E+04 -0.57357E-05 0.20841E-06 1536 0.931E-04 121 F= -.10104940E+04 E0= -.10104940E+04 d E =-.464259E-01 curvature: -5.29 expect dE=-0.681E+00 dE for cont linesearch -0.928E-05 trial: gam= 0.89262 g(F)= 0.129E+00 g(S)= 0.000E+00 ort =-0.187E-02 (trialstep = 0.457E+00) search vector abs. value= 0.171E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100136641869E+04 0.37039E-01 -0.41778E+01 1792 0.107E+01 0.146E+00 DAV: 2 -0.100144480712E+04 -0.78388E-01 -0.84803E-01 2112 0.143E+00 0.752E-01 DAV: 3 -0.100144029885E+04 0.45083E-02 -0.13617E-02 2208 0.224E-01 0.443E-01 DAV: 4 -0.100143887488E+04 0.14240E-02 -0.10877E-02 2112 0.205E-01 0.143E-01 DAV: 5 -0.100143890555E+04 -0.30676E-04 -0.20860E-03 2240 0.930E-02 0.699E-02 DAV: 6 -0.100143895780E+04 -0.52248E-04 -0.42434E-04 2112 0.343E-02 0.384E-02 DAV: 7 -0.100143899352E+04 -0.35724E-04 -0.30222E-05 2080 0.153E-02 0.196E-02 DAV: 8 -0.100143905815E+04 -0.64623E-04 -0.24657E-05 1952 0.122E-02 0.647E-03 DAV: 9 -0.100143910112E+04 -0.42968E-04 -0.49745E-06 1536 0.641E-03 0.381E-03 DAV: 10 -0.100143914409E+04 -0.42973E-04 -0.52049E-07 1536 0.394E-03 0.270E-03 DAV: 11 -0.100143920088E+04 -0.56790E-04 -0.17347E-06 1504 0.523E-03 0.155E-03 DAV: 12 -0.100143923507E+04 -0.34189E-04 -0.18440E-06 1504 0.414E-03 0.108E-03 DAV: 13 -0.100143925213E+04 -0.17059E-04 0.10029E-06 1472 0.207E-03 0.113E-03 DAV: 14 -0.100143925894E+04 -0.68141E-05 0.19543E-06 1536 0.921E-04 122 F= -.10105322E+04 E0= -.10105322E+04 d E =-.381887E-01 trial-energy change: -0.038189 1 .order -0.038306 -0.058105 -0.018506 step: 0.6767(harm= 0.6709) dis= 0.03099 next Energy= -1010.536616 (dE=-0.426E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100142591579E+04 0.13336E-01 -0.96192E+00 1792 0.515E+00 0.696E-01 DAV: 2 -0.100144384292E+04 -0.17927E-01 -0.19437E-01 2048 0.684E-01 0.362E-01 DAV: 3 -0.100144281589E+04 0.10270E-02 -0.31114E-03 2176 0.107E-01 0.214E-01 DAV: 4 -0.100144249618E+04 0.31971E-03 -0.25433E-03 2112 0.995E-02 0.685E-02 DAV: 5 -0.100144250153E+04 -0.53506E-05 -0.49242E-04 2208 0.452E-02 0.342E-02 DAV: 6 -0.100144251461E+04 -0.13083E-04 -0.99216E-05 2048 0.168E-02 0.186E-02 DAV: 7 -0.100144252588E+04 -0.11272E-04 -0.42982E-06 1504 0.745E-03 0.954E-03 DAV: 8 -0.100144254683E+04 -0.20944E-04 -0.64152E-06 1504 0.672E-03 0.347E-03 DAV: 9 -0.100144256038E+04 -0.13552E-04 -0.46268E-08 1536 0.360E-03 0.188E-03 DAV: 10 -0.100144257359E+04 -0.13209E-04 0.15817E-06 1504 0.198E-03 0.144E-03 DAV: 11 -0.100144259171E+04 -0.18126E-04 0.13783E-06 1472 0.240E-03 0.856E-04 DAV: 12 -0.100144260327E+04 -0.11553E-04 0.15467E-06 1504 0.193E-03 0.543E-04 DAV: 13 -0.100144261059E+04 -0.73222E-05 0.20741E-06 1472 0.114E-03 123 F= -.10105367E+04 E0= -.10105367E+04 d E =-.427073E-01 curvature: -4.52 expect dE=-0.603E+00 dE for cont linesearch -0.237E-05 trial: gam= 0.99786 g(F)= 0.133E+00 g(S)= 0.000E+00 ort = 0.947E-03 (trialstep = 0.466E+00) search vector abs. value= 0.184E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100140393616E+04 0.38667E-01 -0.45128E+01 1792 0.112E+01 0.150E+00 DAV: 2 -0.100148858621E+04 -0.84650E-01 -0.91289E-01 2112 0.149E+00 0.795E-01 DAV: 3 -0.100148373881E+04 0.48474E-02 -0.14516E-02 2208 0.233E-01 0.472E-01 DAV: 4 -0.100148232236E+04 0.14165E-02 -0.12160E-02 2144 0.218E-01 0.148E-01 DAV: 5 -0.100148235680E+04 -0.34445E-04 -0.23590E-03 2240 0.990E-02 0.718E-02 DAV: 6 -0.100148242082E+04 -0.64014E-04 -0.46746E-04 2112 0.355E-02 0.395E-02 DAV: 7 -0.100148246048E+04 -0.39666E-04 -0.32763E-05 2080 0.150E-02 0.196E-02 DAV: 8 -0.100148252880E+04 -0.68313E-04 -0.26642E-05 2016 0.113E-02 0.641E-03 DAV: 9 -0.100148257327E+04 -0.44470E-04 -0.29184E-06 1504 0.524E-03 0.350E-03 DAV: 10 -0.100148261837E+04 -0.45106E-04 -0.23538E-07 1504 0.316E-03 0.240E-03 DAV: 11 -0.100148267376E+04 -0.55385E-04 -0.85307E-07 1504 0.387E-03 0.132E-03 DAV: 12 -0.100148270131E+04 -0.27556E-04 0.13408E-07 1504 0.259E-03 0.101E-03 DAV: 13 -0.100148271971E+04 -0.18397E-04 0.15356E-06 1504 0.151E-03 0.839E-04 DAV: 14 -0.100148273389E+04 -0.14183E-04 0.16869E-06 1504 0.111E-03 0.498E-04 DAV: 15 -0.100148274239E+04 -0.84971E-05 0.20019E-06 1472 0.863E-04 124 F= -.10105801E+04 E0= -.10105801E+04 d E =-.434008E-01 trial-energy change: -0.043401 1 .order -0.043268 -0.062642 -0.023894 step: 0.7447(harm= 0.7539) dis= 0.03058 next Energy= -1010.587268 (dE=-0.506E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100146047042E+04 0.22263E-01 -0.16079E+01 1792 0.668E+00 0.890E-01 DAV: 2 -0.100149048164E+04 -0.30011E-01 -0.32425E-01 2112 0.886E-01 0.475E-01 DAV: 3 -0.100148876558E+04 0.17161E-02 -0.51304E-03 2176 0.139E-01 0.283E-01 DAV: 4 -0.100148827378E+04 0.49181E-03 -0.43857E-03 2144 0.131E-01 0.882E-02 DAV: 5 -0.100148828309E+04 -0.93144E-05 -0.85373E-04 2208 0.596E-02 0.434E-02 DAV: 6 -0.100148830611E+04 -0.23019E-04 -0.16908E-04 2080 0.215E-02 0.237E-02 DAV: 7 -0.100148832240E+04 -0.16294E-04 -0.90051E-06 1536 0.897E-03 0.120E-02 DAV: 8 -0.100148835228E+04 -0.29874E-04 -0.10923E-05 1568 0.764E-03 0.399E-03 DAV: 9 -0.100148837099E+04 -0.18716E-04 -0.31229E-07 1504 0.364E-03 0.214E-03 DAV: 10 -0.100148839008E+04 -0.19086E-04 0.13035E-06 1504 0.200E-03 0.152E-03 DAV: 11 -0.100148841385E+04 -0.23775E-04 0.11701E-06 1504 0.221E-03 0.867E-04 DAV: 12 -0.100148842677E+04 -0.12921E-04 0.16473E-06 1504 0.156E-03 0.597E-04 DAV: 13 -0.100148843627E+04 -0.94963E-05 0.20554E-06 1504 0.101E-03 125 F= -.10105877E+04 E0= -.10105877E+04 d E =-.510267E-01 curvature: -5.16 expect dE=-0.831E+00 dE for cont linesearch -0.386E-04 trial: gam= 1.24370 g(F)= 0.161E+00 g(S)= 0.000E+00 ort = 0.371E-02 (trialstep = 0.318E+00) search vector abs. value= 0.302E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100146779143E+04 0.20635E-01 -0.32978E+01 1792 0.954E+00 0.134E+00 DAV: 2 -0.100152978709E+04 -0.61996E-01 -0.66888E-01 2048 0.127E+00 0.678E-01 DAV: 3 -0.100152631360E+04 0.34735E-02 -0.10833E-02 2176 0.202E-01 0.397E-01 DAV: 4 -0.100152538874E+04 0.92486E-03 -0.84076E-03 2144 0.179E-01 0.128E-01 DAV: 5 -0.100152540382E+04 -0.15086E-04 -0.16372E-03 2304 0.837E-02 0.587E-02 DAV: 6 -0.100152545389E+04 -0.50068E-04 -0.29506E-04 2112 0.284E-02 0.317E-02 DAV: 7 -0.100152548892E+04 -0.35032E-04 -0.19748E-05 1920 0.124E-02 0.157E-02 DAV: 8 -0.100152554674E+04 -0.57820E-04 -0.18909E-05 1888 0.101E-02 0.572E-03 DAV: 9 -0.100152558351E+04 -0.36771E-04 -0.21007E-06 1536 0.480E-03 0.363E-03 DAV: 10 -0.100152562477E+04 -0.41254E-04 -0.14423E-07 1440 0.312E-03 0.229E-03 DAV: 11 -0.100152567728E+04 -0.52514E-04 -0.13700E-06 1504 0.414E-03 0.168E-03 DAV: 12 -0.100152569612E+04 -0.18843E-04 0.36089E-07 1536 0.238E-03 0.121E-03 DAV: 13 -0.100152571028E+04 -0.14156E-04 0.15965E-06 1504 0.141E-03 0.813E-04 DAV: 14 -0.100152572519E+04 -0.14907E-04 0.15337E-06 1472 0.115E-03 0.702E-04 DAV: 15 -0.100152572999E+04 -0.48071E-05 0.21840E-06 1536 0.702E-04 126 F= -.10106280E+04 E0= -.10106280E+04 d E =-.402589E-01 trial-energy change: -0.040259 1 .order -0.040162 -0.052718 -0.027605 step: 0.6526(harm= 0.6685) dis= 0.03675 next Energy= -1010.642587 (dE=-0.549E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100147389413E+04 0.51831E-01 -0.36287E+01 1792 0.100E+01 0.140E+00 DAV: 2 -0.100154213160E+04 -0.68237E-01 -0.73725E-01 2048 0.133E+00 0.712E-01 DAV: 3 -0.100153831606E+04 0.38155E-02 -0.12072E-02 2176 0.213E-01 0.417E-01 DAV: 4 -0.100153729452E+04 0.10215E-02 -0.92368E-03 2144 0.188E-01 0.135E-01 DAV: 5 -0.100153730756E+04 -0.13039E-04 -0.17885E-03 2368 0.876E-02 0.619E-02 DAV: 6 -0.100153736161E+04 -0.54049E-04 -0.32673E-04 2080 0.300E-02 0.333E-02 DAV: 7 -0.100153739911E+04 -0.37496E-04 -0.22272E-05 2016 0.129E-02 0.165E-02 DAV: 8 -0.100153746079E+04 -0.61687E-04 -0.19544E-05 1888 0.103E-02 0.584E-03 DAV: 9 -0.100153750183E+04 -0.41036E-04 -0.25230E-06 1536 0.502E-03 0.368E-03 DAV: 10 -0.100153754558E+04 -0.43749E-04 -0.25773E-07 1472 0.320E-03 0.237E-03 DAV: 11 -0.100153760329E+04 -0.57709E-04 -0.19177E-06 1472 0.435E-03 0.166E-03 DAV: 12 -0.100153762222E+04 -0.18932E-04 0.31657E-07 1536 0.239E-03 0.123E-03 DAV: 13 -0.100153763769E+04 -0.15466E-04 0.15701E-06 1472 0.143E-03 0.836E-04 DAV: 14 -0.100153765351E+04 -0.15824E-04 0.15147E-06 1472 0.116E-03 0.715E-04 DAV: 15 -0.100153765880E+04 -0.52887E-05 0.21763E-06 1536 0.737E-04 127 F= -.10106429E+04 E0= -.10106429E+04 d E =-.552106E-01 curvature: -6.08 expect dE=-0.873E+00 dE for cont linesearch -0.806E-05 trial: gam= 0.88975 g(F)= 0.144E+00 g(S)= 0.000E+00 ort = 0.200E-02 (trialstep = 0.385E+00) search vector abs. value= 0.254E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100150531396E+04 0.32340E-01 -0.39493E+01 1792 0.105E+01 0.153E+00 DAV: 2 -0.100157942711E+04 -0.74113E-01 -0.79909E-01 2080 0.139E+00 0.763E-01 DAV: 3 -0.100157511386E+04 0.43132E-02 -0.12955E-02 2176 0.224E-01 0.451E-01 DAV: 4 -0.100157397926E+04 0.11346E-02 -0.11353E-02 2144 0.211E-01 0.141E-01 DAV: 5 -0.100157398113E+04 -0.18758E-05 -0.21127E-03 2240 0.952E-02 0.711E-02 DAV: 6 -0.100157403769E+04 -0.56563E-04 -0.51421E-04 2144 0.370E-02 0.368E-02 DAV: 7 -0.100157407240E+04 -0.34704E-04 -0.35160E-05 2176 0.166E-02 0.193E-02 DAV: 8 -0.100157413815E+04 -0.65753E-04 -0.24998E-05 1920 0.124E-02 0.713E-03 DAV: 9 -0.100157418142E+04 -0.43273E-04 -0.43320E-06 1504 0.624E-03 0.387E-03 DAV: 10 -0.100157422852E+04 -0.47093E-04 -0.11309E-06 1440 0.432E-03 0.261E-03 DAV: 11 -0.100157428368E+04 -0.55162E-04 -0.13716E-06 1504 0.504E-03 0.182E-03 DAV: 12 -0.100157431617E+04 -0.32494E-04 -0.11369E-06 1536 0.392E-03 0.995E-04 DAV: 13 -0.100157433202E+04 -0.15849E-04 0.11680E-06 1504 0.194E-03 0.111E-03 DAV: 14 -0.100157434054E+04 -0.85138E-05 0.19327E-06 1504 0.950E-04 128 F= -.10106828E+04 E0= -.10106828E+04 d E =-.398186E-01 trial-energy change: -0.039819 1 .order -0.040140 -0.056025 -0.024256 step: 0.7169(harm= 0.6794) dis= 0.03173 next Energy= -1010.692998 (dE=-0.501E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100152960775E+04 0.44724E-01 -0.29250E+01 1792 0.901E+00 0.131E+00 DAV: 2 -0.100158440426E+04 -0.54797E-01 -0.59148E-01 2080 0.120E+00 0.656E-01 DAV: 3 -0.100158121354E+04 0.31907E-02 -0.95604E-03 2176 0.193E-01 0.387E-01 DAV: 4 -0.100158038680E+04 0.82675E-03 -0.84427E-03 2176 0.181E-01 0.121E-01 DAV: 5 -0.100158038422E+04 0.25735E-05 -0.15490E-03 2176 0.818E-02 0.616E-02 DAV: 6 -0.100158042799E+04 -0.43763E-04 -0.40729E-04 2208 0.330E-02 0.321E-02 DAV: 7 -0.100158045391E+04 -0.25926E-04 -0.27724E-05 1984 0.148E-02 0.172E-02 DAV: 8 -0.100158050631E+04 -0.52397E-04 -0.21065E-05 1888 0.111E-02 0.649E-03 DAV: 9 -0.100158053957E+04 -0.33264E-04 -0.29844E-06 1472 0.548E-03 0.346E-03 DAV: 10 -0.100158057732E+04 -0.37743E-04 -0.44862E-07 1504 0.381E-03 0.231E-03 DAV: 11 -0.100158062156E+04 -0.44242E-04 -0.53774E-07 1472 0.433E-03 0.172E-03 DAV: 12 -0.100158064930E+04 -0.27742E-04 -0.30639E-07 1536 0.354E-03 0.879E-04 DAV: 13 -0.100158066324E+04 -0.13943E-04 0.13620E-06 1504 0.181E-03 0.995E-04 DAV: 14 -0.100158067010E+04 -0.68611E-05 0.20444E-06 1504 0.854E-04 129 F= -.10106917E+04 E0= -.10106917E+04 d E =-.487419E-01 curvature: -5.83 expect dE=-0.913E+00 dE for cont linesearch -0.188E-03 trial: gam= 1.10615 g(F)= 0.157E+00 g(S)= 0.000E+00 ort =-0.905E-02 (trialstep = 0.354E+00) search vector abs. value= 0.324E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100154216667E+04 0.38497E-01 -0.41266E+01 1792 0.107E+01 0.149E+00 DAV: 2 -0.100161902666E+04 -0.76860E-01 -0.83564E-01 2080 0.143E+00 0.787E-01 DAV: 3 -0.100161459775E+04 0.44289E-02 -0.13861E-02 2176 0.228E-01 0.461E-01 DAV: 4 -0.100161343631E+04 0.11614E-02 -0.11152E-02 2176 0.203E-01 0.152E-01 DAV: 5 -0.100161345894E+04 -0.22637E-04 -0.20514E-03 2176 0.952E-02 0.686E-02 DAV: 6 -0.100161353693E+04 -0.77983E-04 -0.45627E-04 2112 0.361E-02 0.368E-02 DAV: 7 -0.100161357898E+04 -0.42055E-04 -0.33658E-05 2112 0.152E-02 0.195E-02 DAV: 8 -0.100161365101E+04 -0.72028E-04 -0.27720E-05 2048 0.114E-02 0.691E-03 DAV: 9 -0.100161369401E+04 -0.43004E-04 -0.29068E-06 1536 0.550E-03 0.371E-03 DAV: 10 -0.100161374024E+04 -0.46224E-04 -0.76511E-07 1504 0.337E-03 0.255E-03 DAV: 11 -0.100161379711E+04 -0.56868E-04 -0.70953E-07 1504 0.386E-03 0.160E-03 DAV: 12 -0.100161383295E+04 -0.35839E-04 -0.55332E-07 1536 0.317E-03 0.967E-04 DAV: 13 -0.100161385256E+04 -0.19614E-04 0.12802E-06 1504 0.161E-03 0.930E-04 DAV: 14 -0.100161386462E+04 -0.12061E-04 0.18413E-06 1536 0.925E-04 0.554E-04 DAV: 15 -0.100161387436E+04 -0.97348E-05 0.19750E-06 1472 0.830E-04 130 F= -.10107273E+04 E0= -.10107273E+04 d E =-.356576E-01 trial-energy change: -0.035658 1 .order -0.035733 -0.051827 -0.019638 step: 0.5692(harm= 0.5692) dis= 0.02946 next Energy= -1010.733409 (dE=-0.417E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100159192904E+04 0.21936E-01 -0.15351E+01 1792 0.652E+00 0.906E-01 DAV: 2 -0.100162034330E+04 -0.28414E-01 -0.30939E-01 2048 0.869E-01 0.480E-01 DAV: 3 -0.100161871405E+04 0.16292E-02 -0.51242E-03 2176 0.139E-01 0.280E-01 DAV: 4 -0.100161829384E+04 0.42022E-03 -0.41910E-03 2144 0.125E-01 0.916E-02 DAV: 5 -0.100161829945E+04 -0.56111E-05 -0.76992E-04 2240 0.583E-02 0.423E-02 DAV: 6 -0.100161832823E+04 -0.28779E-04 -0.16895E-04 2112 0.221E-02 0.226E-02 DAV: 7 -0.100161834646E+04 -0.18234E-04 -0.88746E-06 1504 0.905E-03 0.121E-02 DAV: 8 -0.100161837972E+04 -0.33260E-04 -0.12637E-05 1568 0.809E-03 0.436E-03 DAV: 9 -0.100161839851E+04 -0.18792E-04 -0.61708E-07 1536 0.393E-03 0.230E-03 DAV: 10 -0.100161841827E+04 -0.19756E-04 0.10887E-06 1504 0.212E-03 0.162E-03 DAV: 11 -0.100161844341E+04 -0.25144E-04 0.12099E-06 1536 0.222E-03 0.105E-03 DAV: 12 -0.100161846136E+04 -0.17950E-04 0.13661E-06 1504 0.194E-03 0.602E-04 DAV: 13 -0.100161847255E+04 -0.11192E-04 0.18985E-06 1536 0.117E-03 0.553E-04 DAV: 14 -0.100161847853E+04 -0.59776E-05 0.22012E-06 1472 0.623E-04 131 F= -.10107334E+04 E0= -.10107334E+04 d E =-.416806E-01 curvature: -6.29 expect dE=-0.644E+00 dE for cont linesearch -0.826E-09 trial: gam= 0.51623 g(F)= 0.102E+00 g(S)= 0.000E+00 ort = 0.206E-04 (trialstep = 0.397E+00) search vector abs. value= 0.966E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100162006087E+04 -0.15883E-02 -0.14887E+01 1792 0.641E+00 0.106E+00 DAV: 2 -0.100164837799E+04 -0.28317E-01 -0.31176E-01 2048 0.872E-01 0.532E-01 DAV: 3 -0.100164654153E+04 0.18365E-02 -0.59024E-03 2176 0.153E-01 0.291E-01 DAV: 4 -0.100164617708E+04 0.36445E-03 -0.38789E-03 2112 0.117E-01 0.967E-02 DAV: 5 -0.100164618266E+04 -0.55839E-05 -0.67092E-04 2240 0.578E-02 0.400E-02 DAV: 6 -0.100164621015E+04 -0.27486E-04 -0.13729E-04 2080 0.203E-02 0.224E-02 DAV: 7 -0.100164622781E+04 -0.17661E-04 -0.91644E-06 1568 0.931E-03 0.104E-02 DAV: 8 -0.100164625585E+04 -0.28041E-04 -0.96547E-06 1600 0.759E-03 0.416E-03 DAV: 9 -0.100164627227E+04 -0.16422E-04 -0.35931E-07 1536 0.397E-03 0.243E-03 DAV: 10 -0.100164629021E+04 -0.17937E-04 0.10829E-06 1504 0.267E-03 0.154E-03 DAV: 11 -0.100164631035E+04 -0.20144E-04 0.13100E-06 1472 0.277E-03 0.110E-03 DAV: 12 -0.100164632340E+04 -0.13050E-04 0.14581E-06 1536 0.217E-03 0.593E-04 DAV: 13 -0.100164633217E+04 -0.87692E-05 0.19327E-06 1472 0.139E-03 132 F= -.10107622E+04 E0= -.10107622E+04 d E =-.288278E-01 trial-energy change: -0.028828 1 .order -0.028858 -0.040585 -0.017131 step: 0.6864(harm= 0.6864) dis= 0.02049 next Energy= -1010.768480 (dE=-0.351E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100163796831E+04 0.83551E-02 -0.79393E+00 1792 0.468E+00 0.769E-01 DAV: 2 -0.100165303735E+04 -0.15069E-01 -0.16615E-01 2112 0.637E-01 0.390E-01 DAV: 3 -0.100165206042E+04 0.97693E-03 -0.31432E-03 2176 0.112E-01 0.214E-01 DAV: 4 -0.100165186621E+04 0.19421E-03 -0.20984E-03 2112 0.864E-02 0.709E-02 DAV: 5 -0.100165186841E+04 -0.22002E-05 -0.36025E-04 2144 0.427E-02 0.295E-02 DAV: 6 -0.100165188421E+04 -0.15802E-04 -0.77700E-05 2112 0.153E-02 0.166E-02 DAV: 7 -0.100165189485E+04 -0.10640E-04 -0.37018E-06 1472 0.694E-03 0.790E-03 DAV: 8 -0.100165191261E+04 -0.17762E-04 -0.47660E-06 1472 0.594E-03 0.316E-03 DAV: 9 -0.100165192305E+04 -0.10439E-04 0.62329E-07 1536 0.311E-03 0.188E-03 DAV: 10 -0.100165193408E+04 -0.11030E-04 0.15922E-06 1472 0.206E-03 0.118E-03 DAV: 11 -0.100165194647E+04 -0.12393E-04 0.17918E-06 1536 0.201E-03 0.829E-04 DAV: 12 -0.100165195495E+04 -0.84774E-05 0.19302E-06 1472 0.161E-03 133 F= -.10107685E+04 E0= -.10107685E+04 d E =-.351240E-01 curvature: -3.24 expect dE=-0.446E+00 dE for cont linesearch -0.149E-05 trial: gam= 1.38666 g(F)= 0.138E+00 g(S)= 0.000E+00 ort = 0.666E-03 (trialstep = 0.220E+00) search vector abs. value= 0.200E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100166187645E+04 -0.99300E-02 -0.94227E+00 1792 0.508E+00 0.730E-01 DAV: 2 -0.100167931458E+04 -0.17438E-01 -0.18937E-01 2112 0.672E-01 0.387E-01 DAV: 3 -0.100167825317E+04 0.10614E-02 -0.31644E-03 2176 0.111E-01 0.228E-01 DAV: 4 -0.100167800919E+04 0.24398E-03 -0.30472E-03 2112 0.108E-01 0.697E-02 DAV: 5 -0.100167800321E+04 0.59824E-05 -0.56567E-04 2176 0.481E-02 0.378E-02 DAV: 6 -0.100167801510E+04 -0.11887E-04 -0.15442E-04 2176 0.203E-02 0.195E-02 DAV: 7 -0.100167802431E+04 -0.92159E-05 -0.64027E-06 1568 0.829E-03 134 F= -.10107951E+04 E0= -.10107951E+04 d E =-.266138E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.026614 1 .order -0.026665 -0.030474 -0.022856 step: 0.8796(harm= 0.8797) dis= 0.03961 next Energy= -1010.834789 (dE=-0.663E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100156286275E+04 0.11515E+00 -0.84699E+01 1792 0.152E+01 0.222E+00 DAV: 2 -0.100172287054E+04 -0.16001E+00 -0.17384E+00 2112 0.203E+00 0.117E+00 DAV: 3 -0.100171291844E+04 0.99521E-02 -0.29594E-02 2208 0.335E-01 0.688E-01 DAV: 4 -0.100171055279E+04 0.23657E-02 -0.27417E-02 2144 0.322E-01 0.214E-01 DAV: 5 -0.100171052426E+04 0.28528E-04 -0.51003E-03 2176 0.144E-01 0.111E-01 DAV: 6 -0.100171064286E+04 -0.11861E-03 -0.12837E-03 2112 0.583E-02 0.577E-02 DAV: 7 -0.100171071369E+04 -0.70827E-04 -0.81752E-05 2176 0.245E-02 0.308E-02 DAV: 8 -0.100171084935E+04 -0.13566E-03 -0.67593E-05 2112 0.189E-02 0.109E-02 DAV: 9 -0.100171093827E+04 -0.88924E-04 -0.12601E-05 1792 0.895E-03 0.568E-03 DAV: 10 -0.100171102026E+04 -0.81991E-04 -0.23468E-06 1472 0.489E-03 0.399E-03 DAV: 11 -0.100171115005E+04 -0.12979E-03 -0.10021E-05 1600 0.786E-03 0.255E-03 DAV: 12 -0.100171119792E+04 -0.47872E-04 -0.29003E-06 1536 0.441E-03 0.171E-03 DAV: 13 -0.100171123644E+04 -0.38522E-04 0.13355E-07 1440 0.267E-03 0.140E-03 DAV: 14 -0.100171126476E+04 -0.28320E-04 0.97981E-07 1472 0.164E-03 0.922E-04 DAV: 15 -0.100171128175E+04 -0.16994E-04 0.15705E-06 1536 0.129E-03 0.427E-04 DAV: 16 -0.100171129125E+04 -0.94935E-05 0.19786E-06 1472 0.840E-04 135 F= -.10108298E+04 E0= -.10108298E+04 d E =-.613117E-01 curvature: -6.34 expect dE=-0.112E+01 dE for cont linesearch -0.784E-06 trial: gam= 1.30704 g(F)= 0.176E+00 g(S)= 0.000E+00 ort =-0.497E-03 (trialstep = 0.196E+00) search vector abs. value= 0.359E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100171534555E+04 -0.40638E-02 -0.13312E+01 1792 0.603E+00 0.899E-01 DAV: 2 -0.100174030686E+04 -0.24961E-01 -0.27420E-01 2080 0.812E-01 0.477E-01 DAV: 3 -0.100173876780E+04 0.15391E-02 -0.47747E-03 2176 0.136E-01 0.278E-01 DAV: 4 -0.100173843623E+04 0.33157E-03 -0.39917E-03 2144 0.117E-01 0.921E-02 DAV: 5 -0.100173843229E+04 0.39419E-05 -0.71268E-04 2272 0.579E-02 0.386E-02 DAV: 6 -0.100173846115E+04 -0.28859E-04 -0.15512E-04 2112 0.214E-02 0.212E-02 DAV: 7 -0.100173847520E+04 -0.14055E-04 -0.86616E-06 1536 0.864E-03 0.108E-02 DAV: 8 -0.100173850050E+04 -0.25300E-04 -0.10975E-05 1536 0.765E-03 0.412E-03 DAV: 9 -0.100173851389E+04 -0.13390E-04 -0.37588E-07 1536 0.397E-03 0.225E-03 DAV: 10 -0.100173852884E+04 -0.14953E-04 0.10710E-06 1472 0.259E-03 0.151E-03 DAV: 11 -0.100173854553E+04 -0.16690E-04 0.15088E-06 1536 0.242E-03 0.116E-03 DAV: 12 -0.100173855895E+04 -0.13413E-04 0.15088E-06 1472 0.223E-03 0.570E-04 DAV: 13 -0.100173856679E+04 -0.78394E-05 0.18777E-06 1536 0.133E-03 136 F= -.10108583E+04 E0= -.10108583E+04 d E =-.284521E-01 trial-energy change: -0.028452 1 .order -0.028451 -0.034389 -0.022513 step: 0.5673(harm= 0.5673) dis= 0.03552 next Energy= -1010.879590 (dE=-0.498E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100167405971E+04 0.64499E-01 -0.47768E+01 1792 0.114E+01 0.170E+00 DAV: 2 -0.100176438010E+04 -0.90320E-01 -0.99252E-01 2112 0.154E+00 0.909E-01 DAV: 3 -0.100175879160E+04 0.55885E-02 -0.17349E-02 2208 0.257E-01 0.534E-01 DAV: 4 -0.100175752121E+04 0.12704E-02 -0.14504E-02 2144 0.223E-01 0.179E-01 DAV: 5 -0.100175750429E+04 0.16923E-04 -0.26082E-03 2336 0.111E-01 0.746E-02 DAV: 6 -0.100175760405E+04 -0.99763E-04 -0.54821E-04 2048 0.401E-02 0.401E-02 DAV: 7 -0.100175764681E+04 -0.42759E-04 -0.42717E-05 2144 0.163E-02 0.198E-02 DAV: 8 -0.100175771909E+04 -0.72287E-04 -0.31245E-05 2048 0.124E-02 0.715E-03 DAV: 9 -0.100175775830E+04 -0.39202E-04 -0.46012E-06 1536 0.662E-03 0.394E-03 DAV: 10 -0.100175780019E+04 -0.41893E-04 -0.12639E-06 1440 0.441E-03 0.272E-03 DAV: 11 -0.100175784677E+04 -0.46583E-04 -0.46018E-07 1504 0.459E-03 0.179E-03 DAV: 12 -0.100175788166E+04 -0.34893E-04 -0.83158E-07 1536 0.405E-03 0.101E-03 DAV: 13 -0.100175790067E+04 -0.19007E-04 0.79987E-07 1504 0.230E-03 0.878E-04 DAV: 14 -0.100175790930E+04 -0.86261E-05 0.18395E-06 1536 0.114E-03 137 F= -.10108797E+04 E0= -.10108797E+04 d E =-.499058E-01 curvature: -5.79 expect dE=-0.752E+00 dE for cont linesearch -0.550E-07 trial: gam= 0.69187 g(F)= 0.130E+00 g(S)= 0.000E+00 ort = 0.184E-03 (trialstep = 0.270E+00) search vector abs. value= 0.185E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100176132494E+04 -0.34243E-02 -0.12928E+01 1792 0.594E+00 0.967E-01 DAV: 2 -0.100178593842E+04 -0.24613E-01 -0.26993E-01 2080 0.806E-01 0.517E-01 DAV: 3 -0.100178439205E+04 0.15464E-02 -0.48846E-03 2176 0.139E-01 0.296E-01 DAV: 4 -0.100178406681E+04 0.32524E-03 -0.41336E-03 2112 0.122E-01 0.969E-02 DAV: 5 -0.100178404554E+04 0.21271E-04 -0.72675E-04 2272 0.584E-02 0.429E-02 DAV: 6 -0.100178406805E+04 -0.22509E-04 -0.17474E-04 2080 0.223E-02 0.222E-02 DAV: 7 -0.100178407970E+04 -0.11653E-04 -0.84331E-06 1600 0.882E-03 0.118E-02 DAV: 8 -0.100178410431E+04 -0.24612E-04 -0.11222E-05 1568 0.794E-03 0.416E-03 DAV: 9 -0.100178411864E+04 -0.14323E-04 -0.57401E-07 1536 0.391E-03 0.233E-03 DAV: 10 -0.100178413384E+04 -0.15202E-04 0.12134E-06 1472 0.227E-03 0.163E-03 DAV: 11 -0.100178415213E+04 -0.18292E-04 0.15145E-06 1472 0.221E-03 0.108E-03 DAV: 12 -0.100178416811E+04 -0.15981E-04 0.14980E-06 1504 0.214E-03 0.593E-04 DAV: 13 -0.100178417965E+04 -0.11540E-04 0.17504E-06 1440 0.153E-03 0.588E-04 DAV: 14 -0.100178418375E+04 -0.41033E-05 0.21810E-06 1536 0.750E-04 138 F= -.10109080E+04 E0= -.10109080E+04 d E =-.283172E-01 trial-energy change: -0.028317 1 .order -0.028245 -0.035101 -0.021388 step: 0.6613(harm= 0.6916) dis= 0.03031 next Energy= -1010.923724 (dE=-0.440E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100175088914E+04 0.33291E-01 -0.27059E+01 1792 0.860E+00 0.140E+00 DAV: 2 -0.100180253917E+04 -0.51650E-01 -0.56608E-01 2112 0.116E+00 0.749E-01 DAV: 3 -0.100179927329E+04 0.32659E-02 -0.10223E-02 2176 0.200E-01 0.429E-01 DAV: 4 -0.100179858000E+04 0.69329E-03 -0.87014E-03 2144 0.176E-01 0.141E-01 DAV: 5 -0.100179853355E+04 0.46452E-04 -0.15178E-03 2176 0.845E-02 0.625E-02 DAV: 6 -0.100179858109E+04 -0.47537E-04 -0.39401E-04 2112 0.330E-02 0.324E-02 DAV: 7 -0.100179860136E+04 -0.20270E-04 -0.25049E-05 1984 0.133E-02 0.169E-02 DAV: 8 -0.100179864453E+04 -0.43176E-04 -0.20309E-05 1888 0.103E-02 0.599E-03 DAV: 9 -0.100179867057E+04 -0.26038E-04 -0.21516E-06 1536 0.503E-03 0.326E-03 DAV: 10 -0.100179869790E+04 -0.27327E-04 0.28700E-07 1440 0.310E-03 0.228E-03 DAV: 11 -0.100179873123E+04 -0.33334E-04 0.73015E-07 1472 0.328E-03 0.141E-03 DAV: 12 -0.100179875942E+04 -0.28186E-04 0.37798E-07 1472 0.314E-03 0.845E-04 DAV: 13 -0.100179877794E+04 -0.18522E-04 0.11934E-06 1504 0.201E-03 0.806E-04 DAV: 14 -0.100179878484E+04 -0.68984E-05 0.19998E-06 1504 0.962E-04 139 F= -.10109255E+04 E0= -.10109255E+04 d E =-.458198E-01 curvature: -4.89 expect dE=-0.666E+00 dE for cont linesearch -0.230E-03 trial: gam= 0.98452 g(F)= 0.136E+00 g(S)= 0.000E+00 ort = 0.932E-02 (trialstep = 0.331E+00) search vector abs. value= 0.194E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100179836266E+04 0.41528E-03 -0.20951E+01 1792 0.752E+00 0.115E+00 DAV: 2 -0.100183780042E+04 -0.39438E-01 -0.43205E-01 2112 0.101E+00 0.572E-01 DAV: 3 -0.100183531394E+04 0.24865E-02 -0.77042E-03 2176 0.173E-01 0.334E-01 DAV: 4 -0.100183478599E+04 0.52794E-03 -0.67790E-03 2176 0.157E-01 0.113E-01 DAV: 5 -0.100183476513E+04 0.20858E-04 -0.11789E-03 2112 0.731E-02 0.528E-02 DAV: 6 -0.100183480349E+04 -0.38361E-04 -0.34240E-04 2112 0.307E-02 0.282E-02 DAV: 7 -0.100183481505E+04 -0.11553E-04 -0.18834E-05 1760 0.123E-02 0.153E-02 DAV: 8 -0.100183484262E+04 -0.27570E-04 -0.20540E-05 1952 0.101E-02 0.610E-03 DAV: 9 -0.100183485787E+04 -0.15250E-04 -0.15597E-06 1536 0.505E-03 0.264E-03 DAV: 10 -0.100183487271E+04 -0.14840E-04 0.50456E-07 1472 0.283E-03 0.185E-03 DAV: 11 -0.100183489032E+04 -0.17614E-04 0.14544E-06 1504 0.276E-03 0.126E-03 DAV: 12 -0.100183490301E+04 -0.12686E-04 0.13554E-06 1504 0.254E-03 0.646E-04 DAV: 13 -0.100183491052E+04 -0.75138E-05 0.18548E-06 1504 0.152E-03 140 F= -.10109642E+04 E0= -.10109642E+04 d E =-.387057E-01 trial-energy change: -0.038706 1 .order -0.038604 -0.048084 -0.029124 step: 0.8023(harm= 0.8392) dis= 0.03721 next Energy= -1010.985274 (dE=-0.597E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100177819401E+04 0.56709E-01 -0.42476E+01 1792 0.107E+01 0.165E+00 DAV: 2 -0.100185864262E+04 -0.80449E-01 -0.88179E-01 2112 0.144E+00 0.817E-01 DAV: 3 -0.100185350932E+04 0.51333E-02 -0.15829E-02 2176 0.248E-01 0.477E-01 DAV: 4 -0.100185240457E+04 0.11047E-02 -0.13745E-02 2144 0.222E-01 0.163E-01 DAV: 5 -0.100185236238E+04 0.42188E-04 -0.24111E-03 2208 0.105E-01 0.743E-02 DAV: 6 -0.100185243602E+04 -0.73642E-04 -0.63879E-04 2048 0.419E-02 0.398E-02 DAV: 7 -0.100185245848E+04 -0.22453E-04 -0.38039E-05 2176 0.167E-02 0.211E-02 DAV: 8 -0.100185250694E+04 -0.48464E-04 -0.31860E-05 2080 0.130E-02 0.754E-03 DAV: 9 -0.100185253682E+04 -0.29884E-04 -0.37980E-06 1536 0.642E-03 0.346E-03 DAV: 10 -0.100185256243E+04 -0.25610E-04 -0.39273E-07 1440 0.361E-03 0.239E-03 DAV: 11 -0.100185259612E+04 -0.33687E-04 0.25773E-07 1472 0.418E-03 0.144E-03 DAV: 12 -0.100185261399E+04 -0.17867E-04 0.50552E-07 1536 0.300E-03 0.892E-04 DAV: 13 -0.100185262520E+04 -0.11212E-04 0.17237E-06 1504 0.177E-03 0.700E-04 DAV: 14 -0.100185263430E+04 -0.91022E-05 0.19700E-06 1440 0.114E-03 141 F= -.10109856E+04 E0= -.10109856E+04 d E =-.600820E-01 curvature: -5.58 expect dE=-0.936E+00 dE for cont linesearch -0.197E-04 trial: gam= 1.33564 g(F)= 0.168E+00 g(S)= 0.000E+00 ort = 0.262E-02 (trialstep = 0.227E+00) search vector abs. value= 0.364E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100184973254E+04 0.28927E-02 -0.18054E+01 1792 0.697E+00 0.103E+00 DAV: 2 -0.100188395317E+04 -0.34221E-01 -0.37530E-01 2112 0.941E-01 0.562E-01 DAV: 3 -0.100188194512E+04 0.20081E-02 -0.67625E-03 2176 0.162E-01 0.323E-01 DAV: 4 -0.100188153484E+04 0.41028E-03 -0.56046E-03 2112 0.140E-01 0.118E-01 DAV: 5 -0.100188151101E+04 0.23826E-04 -0.94906E-04 2240 0.667E-02 0.509E-02 DAV: 6 -0.100188154827E+04 -0.37263E-04 -0.24596E-04 2080 0.268E-02 0.252E-02 DAV: 7 -0.100188156385E+04 -0.15576E-04 -0.13942E-05 1760 0.102E-02 0.138E-02 DAV: 8 -0.100188159596E+04 -0.32116E-04 -0.13085E-05 1664 0.891E-03 0.447E-03 DAV: 9 -0.100188161343E+04 -0.17465E-04 -0.12082E-06 1536 0.426E-03 0.251E-03 DAV: 10 -0.100188163082E+04 -0.17389E-04 0.11725E-06 1408 0.239E-03 0.171E-03 DAV: 11 -0.100188165198E+04 -0.21164E-04 0.15319E-06 1440 0.245E-03 0.102E-03 DAV: 12 -0.100188167036E+04 -0.18374E-04 0.13463E-06 1472 0.248E-03 0.681E-04 DAV: 13 -0.100188168334E+04 -0.12980E-04 0.15874E-06 1408 0.179E-03 0.592E-04 DAV: 14 -0.100188168699E+04 -0.36585E-05 0.21841E-06 1536 0.776E-04 142 F= -.10110168E+04 E0= -.10110168E+04 d E =-.311858E-01 trial-energy change: -0.031186 1 .order -0.031123 -0.038840 -0.023407 step: 0.5710(harm= 0.5710) dis= 0.03598 next Energy= -1011.034482 (dE=-0.489E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100182197669E+04 0.59707E-01 -0.41471E+01 1792 0.106E+01 0.158E+00 DAV: 2 -0.100190107309E+04 -0.79096E-01 -0.86785E-01 2112 0.143E+00 0.853E-01 DAV: 3 -0.100189636930E+04 0.47038E-02 -0.15757E-02 2176 0.246E-01 0.498E-01 DAV: 4 -0.100189540885E+04 0.96045E-03 -0.13115E-02 2144 0.214E-01 0.175E-01 DAV: 5 -0.100189534286E+04 0.65989E-04 -0.23830E-03 2272 0.106E-01 0.706E-02 DAV: 6 -0.100189543074E+04 -0.87883E-04 -0.53386E-04 2080 0.387E-02 0.378E-02 DAV: 7 -0.100189546218E+04 -0.31438E-04 -0.34814E-05 2144 0.154E-02 0.199E-02 DAV: 8 -0.100189552147E+04 -0.59286E-04 -0.27623E-05 1984 0.121E-02 0.703E-03 DAV: 9 -0.100189555760E+04 -0.36133E-04 -0.32585E-06 1536 0.587E-03 0.387E-03 DAV: 10 -0.100189559523E+04 -0.37631E-04 -0.32473E-07 1408 0.390E-03 0.239E-03 DAV: 11 -0.100189563791E+04 -0.42678E-04 0.18587E-07 1504 0.414E-03 0.157E-03 DAV: 12 -0.100189566859E+04 -0.30680E-04 0.22087E-07 1472 0.348E-03 0.985E-04 DAV: 13 -0.100189568778E+04 -0.19192E-04 0.12380E-06 1472 0.201E-03 0.838E-04 DAV: 14 -0.100189569695E+04 -0.91712E-05 0.19759E-06 1472 0.101E-03 143 F= -.10110341E+04 E0= -.10110341E+04 d E =-.484750E-01 curvature: -6.08 expect dE=-0.686E+00 dE for cont linesearch -0.344E-06 trial: gam= 0.61193 g(F)= 0.113E+00 g(S)= 0.000E+00 ort =-0.454E-03 (trialstep = 0.296E+00) search vector abs. value= 0.148E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100189744936E+04 -0.17616E-02 -0.12854E+01 1792 0.588E+00 0.852E-01 DAV: 2 -0.100192179841E+04 -0.24349E-01 -0.26588E-01 2048 0.791E-01 0.451E-01 DAV: 3 -0.100192032059E+04 0.14778E-02 -0.46818E-03 2144 0.135E-01 0.267E-01 DAV: 4 -0.100191998069E+04 0.33990E-03 -0.40734E-03 2112 0.122E-01 0.931E-02 DAV: 5 -0.100191996200E+04 0.18689E-04 -0.76136E-04 2240 0.591E-02 0.395E-02 DAV: 6 -0.100191998314E+04 -0.21142E-04 -0.16465E-04 2080 0.212E-02 0.218E-02 DAV: 7 -0.100191999335E+04 -0.10209E-04 -0.78745E-06 1632 0.823E-03 0.109E-02 DAV: 8 -0.100192001347E+04 -0.20119E-04 -0.80275E-06 1504 0.700E-03 0.354E-03 DAV: 9 -0.100192002784E+04 -0.14369E-04 -0.15286E-07 1536 0.351E-03 0.205E-03 DAV: 10 -0.100192004069E+04 -0.12847E-04 0.14699E-06 1408 0.186E-03 0.145E-03 DAV: 11 -0.100192005716E+04 -0.16467E-04 0.14880E-06 1472 0.191E-03 0.803E-04 DAV: 12 -0.100192006629E+04 -0.91353E-05 0.18759E-06 1504 0.137E-03 144 F= -.10110608E+04 E0= -.10110608E+04 d E =-.266892E-01 trial-energy change: -0.026689 1 .order -0.026777 -0.033304 -0.020250 step: 0.8117(harm= 0.7545) dis= 0.02991 next Energy= -1011.077973 (dE=-0.439E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100186278826E+04 0.57269E-01 -0.39087E+01 1792 0.103E+01 0.149E+00 DAV: 2 -0.100193729446E+04 -0.74506E-01 -0.81248E-01 2112 0.138E+00 0.789E-01 DAV: 3 -0.100193272316E+04 0.45713E-02 -0.14384E-02 2144 0.236E-01 0.469E-01 DAV: 4 -0.100193163722E+04 0.10859E-02 -0.12408E-02 2112 0.213E-01 0.165E-01 DAV: 5 -0.100193157962E+04 0.57602E-04 -0.23247E-03 2304 0.104E-01 0.681E-02 DAV: 6 -0.100193164342E+04 -0.63798E-04 -0.48376E-04 2080 0.360E-02 0.376E-02 DAV: 7 -0.100193166972E+04 -0.26302E-04 -0.29392E-05 1984 0.140E-02 0.185E-02 DAV: 8 -0.100193172127E+04 -0.51546E-04 -0.25414E-05 1984 0.113E-02 0.618E-03 DAV: 9 -0.100193175468E+04 -0.33415E-04 -0.30038E-06 1536 0.549E-03 0.366E-03 DAV: 10 -0.100193178736E+04 -0.32680E-04 0.17835E-07 1408 0.300E-03 0.249E-03 DAV: 11 -0.100193182883E+04 -0.41471E-04 0.47628E-08 1440 0.348E-03 0.139E-03 DAV: 12 -0.100193185253E+04 -0.23696E-04 0.50357E-07 1504 0.258E-03 0.893E-04 DAV: 13 -0.100193187010E+04 -0.17567E-04 0.15168E-06 1408 0.168E-03 0.730E-04 DAV: 14 -0.100193188072E+04 -0.10620E-04 0.18616E-06 1504 0.102E-03 0.475E-04 DAV: 15 -0.100193188761E+04 -0.68950E-05 0.21377E-06 1408 0.737E-04 145 F= -.10110768E+04 E0= -.10110768E+04 d E =-.426737E-01 curvature: -4.87 expect dE=-0.895E+00 dE for cont linesearch -0.122E-03 trial: gam= 1.68988 g(F)= 0.184E+00 g(S)= 0.000E+00 ort =-0.609E-02 (trialstep = 0.134E+00) search vector abs. value= 0.438E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100193717624E+04 -0.52955E-02 -0.80231E+00 1792 0.464E+00 0.640E-01 DAV: 2 -0.100195209727E+04 -0.14921E-01 -0.16328E-01 2048 0.619E-01 0.349E-01 DAV: 3 -0.100195123818E+04 0.85909E-03 -0.27984E-03 2112 0.103E-01 0.213E-01 DAV: 4 -0.100195102046E+04 0.21772E-03 -0.26973E-03 2112 0.101E-01 0.739E-02 DAV: 5 -0.100195100877E+04 0.11688E-04 -0.52257E-04 2304 0.477E-02 0.331E-02 DAV: 6 -0.100195102012E+04 -0.11347E-04 -0.10726E-04 2112 0.172E-02 0.174E-02 DAV: 7 -0.100195102709E+04 -0.69741E-05 -0.36181E-06 1408 0.674E-03 146 F= -.10110979E+04 E0= -.10110979E+04 d E =-.211018E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.021102 1 .order -0.021087 -0.023323 -0.018851 step: 0.5380(harm= 0.7014) dis= 0.03294 next Energy= -1011.137575 (dE=-0.608E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100185443652E+04 0.96584E-01 -0.72097E+01 1792 0.139E+01 0.193E+00 DAV: 2 -0.100199133254E+04 -0.13690E+00 -0.14983E+00 2112 0.186E+00 0.106E+00 DAV: 3 -0.100198329152E+04 0.80410E-02 -0.26030E-02 2176 0.311E-01 0.656E-01 DAV: 4 -0.100198105548E+04 0.22360E-02 -0.24387E-02 2112 0.303E-01 0.230E-01 DAV: 5 -0.100198096387E+04 0.91610E-04 -0.48080E-03 2272 0.145E-01 0.986E-02 DAV: 6 -0.100198107942E+04 -0.11556E-03 -0.95669E-04 2112 0.509E-02 0.523E-02 DAV: 7 -0.100198113400E+04 -0.54575E-04 -0.61541E-05 2112 0.210E-02 0.266E-02 DAV: 8 -0.100198122805E+04 -0.94050E-04 -0.47113E-05 2144 0.166E-02 0.857E-03 DAV: 9 -0.100198129431E+04 -0.66261E-04 -0.95175E-06 1536 0.822E-03 0.482E-03 DAV: 10 -0.100198134829E+04 -0.53986E-04 -0.96387E-07 1536 0.445E-03 0.328E-03 DAV: 11 -0.100198142738E+04 -0.79087E-04 -0.29561E-06 1536 0.632E-03 0.185E-03 DAV: 12 -0.100198146475E+04 -0.37372E-04 -0.11271E-06 1536 0.400E-03 0.141E-03 DAV: 13 -0.100198148971E+04 -0.24957E-04 0.10657E-06 1408 0.237E-03 0.968E-04 DAV: 14 -0.100198150739E+04 -0.17677E-04 0.16006E-06 1504 0.138E-03 0.489E-04 DAV: 15 -0.100198151671E+04 -0.93260E-05 0.20456E-06 1440 0.804E-04 147 F= -.10111345E+04 E0= -.10111345E+04 d E =-.577229E-01 curvature: -8.12 expect dE=-0.981E+00 dE for cont linesearch -0.292E-02 ZBRENT: extrapolating opt : 0.6973 next Energy= -1011.137645 (dE=-0.609E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100196239140E+04 0.19116E-01 -0.11247E+01 1792 0.550E+00 0.758E-01 DAV: 2 -0.100198331474E+04 -0.20923E-01 -0.22943E-01 2048 0.734E-01 0.414E-01 DAV: 3 -0.100198209781E+04 0.12169E-02 -0.39603E-03 2144 0.122E-01 0.253E-01 DAV: 4 -0.100198178459E+04 0.31322E-03 -0.38012E-03 2144 0.120E-01 0.876E-02 DAV: 5 -0.100198176703E+04 0.17559E-04 -0.72921E-04 2272 0.564E-02 0.393E-02 DAV: 6 -0.100198178279E+04 -0.15760E-04 -0.15572E-04 2048 0.207E-02 0.207E-02 DAV: 7 -0.100198179185E+04 -0.90621E-05 -0.68317E-06 1632 0.806E-03 148 F= -.10111373E+04 E0= -.10111373E+04 d E =-.605126E-01 curvature: -8.79 expect dE=-0.152E+01 dE for cont linesearch -0.522E-04 trial: gam= 0.78701 g(F)= 0.173E+00 g(S)= 0.000E+00 ort =-0.510E-02 (trialstep = 0.247E+00) search vector abs. value= 0.288E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100197969084E+04 0.20919E-02 -0.17503E+01 1792 0.685E+00 0.100E+00 DAV: 2 -0.100201297844E+04 -0.33288E-01 -0.36722E-01 2112 0.929E-01 0.548E-01 DAV: 3 -0.100201094305E+04 0.20354E-02 -0.69664E-03 2176 0.164E-01 0.321E-01 DAV: 4 -0.100201042756E+04 0.51549E-03 -0.52882E-03 2144 0.138E-01 0.118E-01 DAV: 5 -0.100201042182E+04 0.57412E-05 -0.10284E-03 2272 0.698E-02 0.464E-02 DAV: 6 -0.100201046734E+04 -0.45524E-04 -0.18968E-04 2080 0.237E-02 0.239E-02 DAV: 7 -0.100201049792E+04 -0.30581E-04 -0.12197E-05 1696 0.105E-02 0.117E-02 DAV: 8 -0.100201054261E+04 -0.44693E-04 -0.96434E-06 1728 0.877E-03 0.423E-03 DAV: 9 -0.100201057083E+04 -0.28212E-04 -0.18164E-06 1536 0.487E-03 0.275E-03 DAV: 10 -0.100201059759E+04 -0.26764E-04 0.96643E-07 1408 0.299E-03 0.186E-03 DAV: 11 -0.100201062857E+04 -0.30977E-04 0.79277E-07 1376 0.347E-03 0.107E-03 DAV: 12 -0.100201064468E+04 -0.16116E-04 0.11121E-06 1504 0.224E-03 0.697E-04 DAV: 13 -0.100201065505E+04 -0.10367E-04 0.19206E-06 1408 0.136E-03 0.552E-04 DAV: 14 -0.100201066216E+04 -0.71107E-05 0.21137E-06 1504 0.801E-04 149 F= -.10111696E+04 E0= -.10111696E+04 d E =-.322926E-01 trial-energy change: -0.032293 1 .order -0.032244 -0.041816 -0.022673 step: 0.5397(harm= 0.5397) dis= 0.02681 next Energy= -1011.182941 (dE=-0.457E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100197703120E+04 0.33624E-01 -0.24515E+01 1792 0.812E+00 0.119E+00 DAV: 2 -0.100202380852E+04 -0.46777E-01 -0.51599E-01 2080 0.110E+00 0.649E-01 DAV: 3 -0.100202096541E+04 0.28431E-02 -0.97963E-03 2144 0.194E-01 0.380E-01 DAV: 4 -0.100202023898E+04 0.72642E-03 -0.74832E-03 2144 0.164E-01 0.140E-01 DAV: 5 -0.100202021184E+04 0.27148E-04 -0.14414E-03 2304 0.827E-02 0.553E-02 DAV: 6 -0.100202025947E+04 -0.47630E-04 -0.27675E-04 2080 0.285E-02 0.282E-02 DAV: 7 -0.100202028495E+04 -0.25485E-04 -0.17915E-05 1760 0.122E-02 0.140E-02 DAV: 8 -0.100202032709E+04 -0.42134E-04 -0.14202E-05 1792 0.101E-02 0.504E-03 DAV: 9 -0.100202035470E+04 -0.27613E-04 -0.28754E-06 1536 0.556E-03 0.309E-03 DAV: 10 -0.100202038041E+04 -0.25711E-04 0.66465E-07 1408 0.329E-03 0.214E-03 DAV: 11 -0.100202041153E+04 -0.31125E-04 0.63523E-07 1472 0.384E-03 0.118E-03 DAV: 12 -0.100202042858E+04 -0.17044E-04 0.83147E-07 1472 0.256E-03 0.769E-04 DAV: 13 -0.100202043932E+04 -0.10748E-04 0.18332E-06 1472 0.154E-03 0.635E-04 DAV: 14 -0.100202044692E+04 -0.75926E-05 0.20617E-06 1440 0.919E-04 150 F= -.10111835E+04 E0= -.10111835E+04 d E =-.462232E-01 curvature: -4.59 expect dE=-0.551E+00 dE for cont linesearch -0.164E-04 trial: gam= 0.67733 g(F)= 0.120E+00 g(S)= 0.000E+00 ort = 0.320E-02 (trialstep = 0.306E+00) search vector abs. value= 0.144E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100202372883E+04 -0.32895E-02 -0.13848E+01 1792 0.612E+00 0.881E-01 DAV: 2 -0.100204973472E+04 -0.26006E-01 -0.28528E-01 2080 0.824E-01 0.466E-01 DAV: 3 -0.100204813410E+04 0.16006E-02 -0.51179E-03 2176 0.140E-01 0.275E-01 DAV: 4 -0.100204771556E+04 0.41854E-03 -0.44344E-03 2144 0.129E-01 0.962E-02 DAV: 5 -0.100204770144E+04 0.14115E-04 -0.81439E-04 2176 0.609E-02 0.434E-02 DAV: 6 -0.100204772301E+04 -0.21566E-04 -0.18842E-04 2080 0.231E-02 0.226E-02 DAV: 7 -0.100204773437E+04 -0.11356E-04 -0.96423E-06 1600 0.920E-03 0.117E-02 DAV: 8 -0.100204775613E+04 -0.21762E-04 -0.80149E-06 1632 0.775E-03 0.383E-03 DAV: 9 -0.100204777106E+04 -0.14935E-04 -0.75240E-07 1504 0.396E-03 0.218E-03 DAV: 10 -0.100204778416E+04 -0.13098E-04 0.13542E-06 1440 0.217E-03 0.156E-03 DAV: 11 -0.100204779958E+04 -0.15420E-04 0.15140E-06 1408 0.224E-03 0.864E-04 DAV: 12 -0.100204781009E+04 -0.10505E-04 0.17162E-06 1472 0.179E-03 0.551E-04 DAV: 13 -0.100204781715E+04 -0.70596E-05 0.20569E-06 1472 0.117E-03 151 F= -.10112143E+04 E0= -.10112143E+04 d E =-.308537E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.030854 1 .order -0.031063 -0.037379 -0.024747 step: 1.2223(harm= 0.9042) dis= 0.04754 next Energy= -1011.249262 (dE=-0.658E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100183116625E+04 0.21664E+00 -0.12440E+02 1792 0.184E+01 0.270E+00 DAV: 2 -0.100207162525E+04 -0.24046E+00 -0.26336E+00 2112 0.250E+00 0.141E+00 DAV: 3 -0.100205639557E+04 0.15230E-01 -0.49157E-02 2176 0.434E-01 0.822E-01 DAV: 4 -0.100205238093E+04 0.40146E-02 -0.38838E-02 2144 0.378E-01 0.299E-01 DAV: 5 -0.100205225255E+04 0.12837E-03 -0.70636E-03 2208 0.182E-01 0.126E-01 DAV: 6 -0.100205245052E+04 -0.19797E-03 -0.15322E-03 2144 0.660E-02 0.656E-02 DAV: 7 -0.100205252043E+04 -0.69908E-04 -0.10570E-04 2176 0.268E-02 0.330E-02 DAV: 8 -0.100205264701E+04 -0.12658E-03 -0.74214E-05 2144 0.204E-02 0.117E-02 DAV: 9 -0.100205273088E+04 -0.83872E-04 -0.15968E-05 1760 0.106E-02 0.632E-03 DAV: 10 -0.100205280265E+04 -0.71763E-04 -0.27321E-06 1408 0.554E-03 0.431E-03 DAV: 11 -0.100205290361E+04 -0.10096E-03 -0.55499E-06 1472 0.767E-03 0.242E-03 DAV: 12 -0.100205294614E+04 -0.42534E-04 -0.23792E-06 1536 0.434E-03 0.163E-03 DAV: 13 -0.100205298021E+04 -0.34069E-04 0.86519E-07 1344 0.284E-03 0.125E-03 DAV: 14 -0.100205300755E+04 -0.27341E-04 0.99325E-07 1440 0.200E-03 0.759E-04 DAV: 15 -0.100205302111E+04 -0.13559E-04 0.18399E-06 1440 0.110E-03 0.463E-04 DAV: 16 -0.100205302872E+04 -0.76094E-05 0.21476E-06 1472 0.650E-04 152 F= -.10112301E+04 E0= -.10112301E+04 d E =-.465897E-01 curvature: -3.83 expect dE=-0.149E+01 dE for cont linesearch -0.628E-02 ZBRENT: interpolating opt : 0.8782 next Energy= -1011.238459 (dE=-0.550E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100203459904E+04 0.18422E-01 -0.17549E+01 1792 0.692E+00 0.986E-01 DAV: 2 -0.100206742061E+04 -0.32822E-01 -0.36160E-01 2112 0.935E-01 0.531E-01 DAV: 3 -0.100206540078E+04 0.20198E-02 -0.66362E-03 2176 0.160E-01 0.320E-01 DAV: 4 -0.100206481498E+04 0.58580E-03 -0.59309E-03 2144 0.150E-01 0.112E-01 DAV: 5 -0.100206479432E+04 0.20656E-04 -0.10914E-03 2272 0.704E-02 0.528E-02 DAV: 6 -0.100206482452E+04 -0.30201E-04 -0.27520E-04 2112 0.280E-02 0.271E-02 DAV: 7 -0.100206484604E+04 -0.21511E-04 -0.16792E-05 2016 0.110E-02 0.140E-02 DAV: 8 -0.100206488274E+04 -0.36708E-04 -0.11739E-05 1792 0.867E-03 0.445E-03 DAV: 9 -0.100206490602E+04 -0.23278E-04 -0.15029E-06 1536 0.440E-03 0.251E-03 DAV: 10 -0.100206492618E+04 -0.20153E-04 0.10733E-06 1504 0.229E-03 0.179E-03 DAV: 11 -0.100206495053E+04 -0.24352E-04 0.11534E-06 1504 0.250E-03 0.948E-04 DAV: 12 -0.100206496882E+04 -0.18295E-04 0.11563E-06 1536 0.224E-03 0.678E-04 DAV: 13 -0.100206498139E+04 -0.12563E-04 0.16909E-06 1504 0.153E-03 0.444E-04 DAV: 14 -0.100206498670E+04 -0.53157E-05 0.21059E-06 1536 0.784E-04 153 F= -.10112381E+04 E0= -.10112381E+04 d E =-.545988E-01 curvature: -5.11 expect dE=-0.954E+00 dE for cont linesearch -0.122E-04 trial: gam= 1.58702 g(F)= 0.187E+00 g(S)= 0.000E+00 ort = 0.186E-02 (trialstep = 0.158E+00) search vector abs. value= 0.383E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100207117669E+04 -0.61953E-02 -0.96805E+00 1792 0.513E+00 0.720E-01 DAV: 2 -0.100208931605E+04 -0.18139E-01 -0.19881E-01 2080 0.689E-01 0.382E-01 DAV: 3 -0.100208826553E+04 0.10505E-02 -0.34733E-03 2176 0.116E-01 0.227E-01 DAV: 4 -0.100208800513E+04 0.26040E-03 -0.30547E-03 2144 0.106E-01 0.808E-02 DAV: 5 -0.100208799354E+04 0.11589E-04 -0.55613E-04 2208 0.509E-02 0.349E-02 DAV: 6 -0.100208801122E+04 -0.17679E-04 -0.12885E-04 2144 0.189E-02 0.185E-02 DAV: 7 -0.100208801941E+04 -0.81855E-05 -0.49420E-06 1600 0.707E-03 154 F= -.10112643E+04 E0= -.10112643E+04 d E =-.261866E-01 trial-energy change: -0.026187 1 .order -0.026179 -0.030052 -0.022306 step: 0.6146(harm= 0.6146) dis= 0.04054 next Energy= -1011.296390 (dE=-0.583E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100196919639E+04 0.11881E+00 -0.80149E+01 1792 0.148E+01 0.210E+00 DAV: 2 -0.100212229478E+04 -0.15310E+00 -0.16770E+00 2112 0.200E+00 0.111E+00 DAV: 3 -0.100211322119E+04 0.90736E-02 -0.30015E-02 2176 0.339E-01 0.660E-01 DAV: 4 -0.100211085410E+04 0.23671E-02 -0.25153E-02 2112 0.304E-01 0.240E-01 DAV: 5 -0.100211077778E+04 0.76318E-04 -0.45832E-03 2240 0.147E-01 0.100E-01 DAV: 6 -0.100211094667E+04 -0.16889E-03 -0.10601E-03 2112 0.538E-02 0.529E-02 DAV: 7 -0.100211101464E+04 -0.67968E-04 -0.67545E-05 2144 0.211E-02 0.280E-02 DAV: 8 -0.100211113320E+04 -0.11856E-03 -0.54813E-05 2048 0.161E-02 0.995E-03 DAV: 9 -0.100211120288E+04 -0.69677E-04 -0.90944E-06 1568 0.815E-03 0.528E-03 DAV: 10 -0.100211127418E+04 -0.71298E-04 -0.31554E-06 1440 0.489E-03 0.378E-03 DAV: 11 -0.100211135260E+04 -0.78423E-04 -0.27371E-06 1504 0.532E-03 0.213E-03 DAV: 12 -0.100211140445E+04 -0.51852E-04 -0.25914E-06 1504 0.436E-03 0.155E-03 DAV: 13 -0.100211143291E+04 -0.28460E-04 0.59046E-07 1504 0.227E-03 0.126E-03 DAV: 14 -0.100211144628E+04 -0.13364E-04 0.16191E-06 1504 0.119E-03 0.855E-04 DAV: 15 -0.100211146065E+04 -0.14370E-04 0.17774E-06 1376 0.104E-03 0.336E-04 DAV: 16 -0.100211146507E+04 -0.44296E-05 0.21931E-06 1536 0.646E-04 155 F= -.10112967E+04 E0= -.10112967E+04 d E =-.586459E-01 curvature: -6.21 expect dE=-0.794E+00 dE for cont linesearch -0.731E-06 trial: gam= 0.61703 g(F)= 0.128E+00 g(S)= 0.000E+00 ort = 0.672E-03 (trialstep = 0.250E+00) search vector abs. value= 0.159E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100211472342E+04 -0.32628E-02 -0.98583E+00 1792 0.518E+00 0.794E-01 DAV: 2 -0.100213356832E+04 -0.18845E-01 -0.20713E-01 2080 0.707E-01 0.417E-01 DAV: 3 -0.100213233741E+04 0.12309E-02 -0.38477E-03 2176 0.124E-01 0.244E-01 DAV: 4 -0.100213207413E+04 0.26328E-03 -0.32288E-03 2176 0.108E-01 0.811E-02 DAV: 5 -0.100213206593E+04 0.82015E-05 -0.57396E-04 2240 0.525E-02 0.350E-02 DAV: 6 -0.100213208676E+04 -0.20824E-04 -0.12708E-04 2112 0.188E-02 0.183E-02 DAV: 7 -0.100213209630E+04 -0.95409E-05 -0.57557E-06 1568 0.740E-03 156 F= -.10113219E+04 E0= -.10113219E+04 d E =-.251129E-01 trial-energy change: -0.025113 1 .order -0.025165 -0.032052 -0.018279 step: 0.5810(harm= 0.5810) dis= 0.02570 next Energy= -1011.334034 (dE=-0.373E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100210794730E+04 0.24139E-01 -0.17357E+01 1792 0.688E+00 0.106E+00 DAV: 2 -0.100214121087E+04 -0.33264E-01 -0.36607E-01 2112 0.938E-01 0.553E-01 DAV: 3 -0.100213901634E+04 0.21945E-02 -0.67777E-03 2176 0.164E-01 0.324E-01 DAV: 4 -0.100213853440E+04 0.48195E-03 -0.57246E-03 2144 0.143E-01 0.108E-01 DAV: 5 -0.100213853117E+04 0.32253E-05 -0.10172E-03 2208 0.698E-02 0.469E-02 DAV: 6 -0.100213857995E+04 -0.48785E-04 -0.22799E-04 2112 0.251E-02 0.245E-02 DAV: 7 -0.100213860681E+04 -0.26851E-04 -0.13935E-05 1792 0.100E-02 0.122E-02 DAV: 8 -0.100213864770E+04 -0.40891E-04 -0.10863E-05 1568 0.750E-03 0.432E-03 DAV: 9 -0.100213867031E+04 -0.22614E-04 -0.56866E-07 1536 0.373E-03 0.246E-03 DAV: 10 -0.100213869573E+04 -0.25416E-04 0.55828E-07 1472 0.268E-03 0.162E-03 DAV: 11 -0.100213871945E+04 -0.23720E-04 0.88479E-07 1472 0.239E-03 0.114E-03 DAV: 12 -0.100213873491E+04 -0.15466E-04 0.14005E-06 1504 0.185E-03 0.624E-04 DAV: 13 -0.100213874453E+04 -0.96150E-05 0.18880E-06 1440 0.111E-03 157 F= -.10113344E+04 E0= -.10113344E+04 d E =-.376777E-01 curvature: -3.59 expect dE=-0.479E+00 dE for cont linesearch -0.118E-04 trial: gam= 1.03797 g(F)= 0.133E+00 g(S)= 0.000E+00 ort = 0.228E-02 (trialstep = 0.271E+00) search vector abs. value= 0.185E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100214230502E+04 -0.35701E-02 -0.12849E+01 1792 0.594E+00 0.837E-01 DAV: 2 -0.100216655564E+04 -0.24251E-01 -0.26434E-01 2112 0.802E-01 0.456E-01 DAV: 3 -0.100216516208E+04 0.13936E-02 -0.47633E-03 2144 0.135E-01 0.278E-01 DAV: 4 -0.100216483096E+04 0.33112E-03 -0.43537E-03 2112 0.129E-01 0.915E-02 DAV: 5 -0.100216481456E+04 0.16397E-04 -0.78369E-04 2240 0.604E-02 0.434E-02 DAV: 6 -0.100216483406E+04 -0.19503E-04 -0.20886E-04 2112 0.242E-02 0.231E-02 DAV: 7 -0.100216484322E+04 -0.91527E-05 -0.10431E-05 1696 0.893E-03 158 F= -.10113659E+04 E0= -.10113659E+04 d E =-.314642E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.031464 1 .order -0.031565 -0.036799 -0.026331 step: 1.0853(harm= 0.9539) dis= 0.05595 next Energy= -1011.406334 (dE=-0.719E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100197072716E+04 0.19411E+00 -0.11544E+02 1792 0.178E+01 0.252E+00 DAV: 2 -0.100219422272E+04 -0.22350E+00 -0.24398E+00 2112 0.243E+00 0.139E+00 DAV: 3 -0.100218122406E+04 0.12999E-01 -0.44826E-02 2176 0.410E-01 0.865E-01 DAV: 4 -0.100217766173E+04 0.35623E-02 -0.38922E-02 2144 0.386E-01 0.292E-01 DAV: 5 -0.100217756197E+04 0.99764E-04 -0.71173E-03 2208 0.183E-01 0.129E-01 DAV: 6 -0.100217776038E+04 -0.19841E-03 -0.17921E-03 2144 0.702E-02 0.684E-02 DAV: 7 -0.100217783342E+04 -0.73048E-04 -0.13083E-04 2176 0.275E-02 0.342E-02 DAV: 8 -0.100217797119E+04 -0.13777E-03 -0.74915E-05 2080 0.170E-02 0.109E-02 DAV: 9 -0.100217804506E+04 -0.73870E-04 -0.12079E-05 1760 0.838E-03 0.615E-03 DAV: 10 -0.100217811719E+04 -0.72129E-04 -0.15988E-06 1408 0.401E-03 0.411E-03 DAV: 11 -0.100217820748E+04 -0.90288E-04 -0.38195E-06 1472 0.510E-03 0.206E-03 DAV: 12 -0.100217825979E+04 -0.52304E-04 -0.16642E-06 1472 0.375E-03 0.165E-03 DAV: 13 -0.100217829745E+04 -0.37664E-04 0.39629E-07 1440 0.249E-03 0.122E-03 DAV: 14 -0.100217831921E+04 -0.21763E-04 0.11635E-06 1504 0.158E-03 0.650E-04 DAV: 15 -0.100217833108E+04 -0.11869E-04 0.18232E-06 1472 0.101E-03 0.429E-04 DAV: 16 -0.100217833616E+04 -0.50783E-05 0.21994E-06 1504 0.578E-04 159 F= -.10113953E+04 E0= -.10113953E+04 d E =-.608951E-01 curvature: -6.26 expect dE=-0.168E+01 dE for cont linesearch -0.253E-02 ZBRENT: interpolating opt : 0.9064 next Energy= -1011.397758 (dE=-0.633E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100217439995E+04 0.39311E-02 -0.55823E+00 1792 0.392E+00 0.554E-01 DAV: 2 -0.100218481844E+04 -0.10418E-01 -0.11378E-01 2176 0.529E-01 0.299E-01 DAV: 3 -0.100218420509E+04 0.61335E-03 -0.20771E-03 2176 0.899E-02 0.178E-01 DAV: 4 -0.100218406660E+04 0.13848E-03 -0.18456E-03 2144 0.839E-02 0.586E-02 DAV: 5 -0.100218405979E+04 0.68185E-05 -0.31973E-04 2144 0.389E-02 0.287E-02 DAV: 6 -0.100218406846E+04 -0.86764E-05 -0.98074E-05 2144 0.166E-02 160 F= -.10113976E+04 E0= -.10113976E+04 d E =-.631485E-01 curvature: -6.05 expect dE=-0.109E+01 dE for cont linesearch -0.300E-04 trial: gam= 1.37363 g(F)= 0.181E+00 g(S)= 0.000E+00 ort = 0.303E-02 (trialstep = 0.200E+00) search vector abs. value= 0.368E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100218497886E+04 -0.91907E-03 -0.13796E+01 1792 0.617E+00 0.871E-01 DAV: 2 -0.100221092496E+04 -0.25946E-01 -0.28390E-01 2080 0.837E-01 0.472E-01 DAV: 3 -0.100220940932E+04 0.15156E-02 -0.51524E-03 2176 0.141E-01 0.276E-01 DAV: 4 -0.100220907493E+04 0.33439E-03 -0.41939E-03 2048 0.123E-01 0.942E-02 DAV: 5 -0.100220907057E+04 0.43620E-05 -0.71050E-04 2272 0.591E-02 0.403E-02 DAV: 6 -0.100220909783E+04 -0.27256E-04 -0.17003E-04 2112 0.221E-02 0.224E-02 DAV: 7 -0.100220910715E+04 -0.93263E-05 -0.10291E-05 1856 0.846E-03 161 F= -.10114275E+04 E0= -.10114275E+04 d E =-.299116E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.029912 1 .order -0.030165 -0.037079 -0.023252 step: 0.8010(harm= 0.5370) dis= 0.05885 next Energy= -1011.455566 (dE=-0.580E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100198199048E+04 0.22711E+00 -0.12398E+02 1792 0.185E+01 0.266E+00 DAV: 2 -0.100222092549E+04 -0.23894E+00 -0.26087E+00 2112 0.252E+00 0.142E+00 DAV: 3 -0.100220663358E+04 0.14292E-01 -0.48031E-02 2176 0.429E-01 0.830E-01 DAV: 4 -0.100220337812E+04 0.32555E-02 -0.36933E-02 2144 0.364E-01 0.291E-01 DAV: 5 -0.100220342749E+04 -0.49371E-04 -0.64307E-03 2304 0.177E-01 0.118E-01 DAV: 6 -0.100220372259E+04 -0.29509E-03 -0.13768E-03 2112 0.622E-02 0.653E-02 DAV: 7 -0.100220384006E+04 -0.11748E-03 -0.11009E-04 2144 0.253E-02 0.319E-02 DAV: 8 -0.100220400838E+04 -0.16831E-03 -0.77307E-05 2176 0.184E-02 0.106E-02 DAV: 9 -0.100220409237E+04 -0.83991E-04 -0.14210E-05 1760 0.960E-03 0.568E-03 DAV: 10 -0.100220416635E+04 -0.73980E-04 -0.30757E-06 1536 0.503E-03 0.393E-03 DAV: 11 -0.100220425352E+04 -0.87175E-04 -0.33738E-06 1600 0.585E-03 0.218E-03 DAV: 12 -0.100220430302E+04 -0.49501E-04 -0.15750E-06 1536 0.431E-03 0.147E-03 DAV: 13 -0.100220433966E+04 -0.36635E-04 0.21308E-07 1472 0.295E-03 0.116E-03 DAV: 14 -0.100220436264E+04 -0.22980E-04 0.10640E-06 1536 0.199E-03 0.688E-04 DAV: 15 -0.100220437642E+04 -0.13777E-04 0.16828E-06 1472 0.120E-03 0.409E-04 DAV: 16 -0.100220438426E+04 -0.78404E-05 0.20530E-06 1536 0.734E-04 162 F= -.10114372E+04 E0= -.10114372E+04 d E =-.396746E-01 curvature: -2.06 expect dE=-0.550E+00 dE for cont linesearch -0.385E-02 ZBRENT: interpolating opt : 0.5506 next Energy= -1011.447625 (dE=-0.501E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100218315905E+04 0.21217E-01 -0.21548E+01 1792 0.771E+00 0.109E+00 DAV: 2 -0.100222359676E+04 -0.40438E-01 -0.44270E-01 2144 0.105E+00 0.591E-01 DAV: 3 -0.100222126975E+04 0.23270E-02 -0.80561E-03 2208 0.176E-01 0.352E-01 DAV: 4 -0.100222072194E+04 0.54781E-03 -0.67277E-03 2144 0.156E-01 0.120E-01 DAV: 5 -0.100222071298E+04 0.89666E-05 -0.11533E-03 2208 0.753E-02 0.533E-02 DAV: 6 -0.100222075517E+04 -0.42187E-04 -0.30246E-04 2080 0.295E-02 0.290E-02 DAV: 7 -0.100222076993E+04 -0.14764E-04 -0.22752E-05 1952 0.118E-02 0.140E-02 DAV: 8 -0.100222079627E+04 -0.26344E-04 -0.11951E-05 1600 0.805E-03 0.436E-03 DAV: 9 -0.100222081209E+04 -0.15820E-04 -0.94205E-07 1472 0.423E-03 0.233E-03 DAV: 10 -0.100222082627E+04 -0.14181E-04 0.97781E-07 1472 0.254E-03 0.164E-03 DAV: 11 -0.100222084142E+04 -0.15150E-04 0.14788E-06 1344 0.226E-03 0.957E-04 DAV: 12 -0.100222085149E+04 -0.10070E-04 0.17059E-06 1472 0.181E-03 0.583E-04 DAV: 13 -0.100222085829E+04 -0.67967E-05 0.20423E-06 1472 0.119E-03 163 F= -.10114477E+04 E0= -.10114477E+04 d E =-.501385E-01 curvature: -5.55 expect dE=-0.631E+00 dE for cont linesearch -0.247E-06 trial: gam= 0.59339 g(F)= 0.114E+00 g(S)= 0.000E+00 ort =-0.405E-03 (trialstep = 0.270E+00) search vector abs. value= 0.141E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100222405269E+04 -0.32012E-02 -0.94247E+00 1792 0.510E+00 0.825E-01 DAV: 2 -0.100224209671E+04 -0.18044E-01 -0.19914E-01 2176 0.699E-01 0.436E-01 DAV: 3 -0.100224096250E+04 0.11342E-02 -0.38848E-03 2112 0.124E-01 0.243E-01 DAV: 4 -0.100224076653E+04 0.19597E-03 -0.28651E-03 2176 0.101E-01 0.808E-02 DAV: 5 -0.100224076514E+04 0.13964E-05 -0.48453E-04 2304 0.486E-02 0.343E-02 DAV: 6 -0.100224078258E+04 -0.17439E-04 -0.10530E-04 2176 0.179E-02 0.180E-02 DAV: 7 -0.100224078948E+04 -0.68983E-05 -0.47786E-06 1504 0.726E-03 164 F= -.10114713E+04 E0= -.10114713E+04 d E =-.236219E-01 trial-energy change: -0.023622 1 .order -0.023605 -0.030685 -0.016524 step: 0.5858(harm= 0.5858) dis= 0.02766 next Energy= -1011.480949 (dE=-0.332E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100222350466E+04 0.17278E-01 -0.12834E+01 1792 0.595E+00 0.965E-01 DAV: 2 -0.100224809800E+04 -0.24593E-01 -0.27177E-01 2112 0.817E-01 0.509E-01 DAV: 3 -0.100224653505E+04 0.15629E-02 -0.53596E-03 2176 0.146E-01 0.284E-01 DAV: 4 -0.100224625681E+04 0.27824E-03 -0.39368E-03 2112 0.118E-01 0.945E-02 DAV: 5 -0.100224626131E+04 -0.44943E-05 -0.67371E-04 2304 0.572E-02 0.402E-02 DAV: 6 -0.100224629310E+04 -0.31797E-04 -0.14538E-04 2080 0.211E-02 0.212E-02 DAV: 7 -0.100224630942E+04 -0.16315E-04 -0.81351E-06 1568 0.874E-03 0.103E-02 DAV: 8 -0.100224633389E+04 -0.24474E-04 -0.80429E-06 1536 0.759E-03 0.361E-03 DAV: 9 -0.100224634656E+04 -0.12669E-04 -0.46592E-07 1536 0.394E-03 0.229E-03 DAV: 10 -0.100224635926E+04 -0.12705E-04 0.13883E-06 1472 0.267E-03 0.143E-03 DAV: 11 -0.100224637382E+04 -0.14560E-04 0.14577E-06 1440 0.302E-03 0.963E-04 DAV: 12 -0.100224638275E+04 -0.89295E-05 0.15689E-06 1536 0.234E-03 165 F= -.10114812E+04 E0= -.10114812E+04 d E =-.335021E-01 curvature: -3.63 expect dE=-0.417E+00 dE for cont linesearch -0.101E-04 trial: gam= 0.99290 g(F)= 0.115E+00 g(S)= 0.000E+00 ort = 0.198E-02 (trialstep = 0.312E+00) search vector abs. value= 0.151E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100224952898E+04 -0.31552E-02 -0.12637E+01 1792 0.592E+00 0.885E-01 DAV: 2 -0.100227372806E+04 -0.24199E-01 -0.26397E-01 2112 0.806E-01 0.456E-01 DAV: 3 -0.100227240537E+04 0.13227E-02 -0.49820E-03 2176 0.139E-01 0.260E-01 DAV: 4 -0.100227217654E+04 0.22883E-03 -0.37261E-03 2144 0.116E-01 0.911E-02 DAV: 5 -0.100227216862E+04 0.79181E-05 -0.64530E-04 2272 0.566E-02 0.392E-02 DAV: 6 -0.100227219326E+04 -0.24639E-04 -0.15942E-04 2112 0.219E-02 0.216E-02 DAV: 7 -0.100227220245E+04 -0.91843E-05 -0.69576E-06 1504 0.816E-03 166 F= -.10115111E+04 E0= -.10115111E+04 d E =-.299398E-01 trial-energy change: -0.029940 1 .order -0.029891 -0.036349 -0.023434 step: 0.8769(harm= 0.8769) dis= 0.04375 next Energy= -1011.532356 (dE=-0.512E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100220965925E+04 0.62534E-01 -0.41583E+01 1792 0.108E+01 0.161E+00 DAV: 2 -0.100228980488E+04 -0.80146E-01 -0.87423E-01 2112 0.147E+00 0.828E-01 DAV: 3 -0.100228533657E+04 0.44683E-02 -0.16675E-02 2176 0.254E-01 0.471E-01 DAV: 4 -0.100228451263E+04 0.82394E-03 -0.12240E-02 2144 0.209E-01 0.167E-01 DAV: 5 -0.100228449484E+04 0.17796E-04 -0.21309E-03 2304 0.103E-01 0.712E-02 DAV: 6 -0.100228458464E+04 -0.89802E-04 -0.52612E-04 2144 0.396E-02 0.393E-02 DAV: 7 -0.100228461931E+04 -0.34671E-04 -0.33428E-05 2112 0.150E-02 0.203E-02 DAV: 8 -0.100228467988E+04 -0.60564E-04 -0.26774E-05 2080 0.124E-02 0.659E-03 DAV: 9 -0.100228471319E+04 -0.33315E-04 -0.42625E-06 1536 0.666E-03 0.365E-03 DAV: 10 -0.100228474292E+04 -0.29728E-04 -0.50665E-07 1472 0.398E-03 0.271E-03 DAV: 11 -0.100228477829E+04 -0.35371E-04 0.45536E-07 1440 0.414E-03 0.145E-03 DAV: 12 -0.100228480251E+04 -0.24217E-04 0.98849E-08 1504 0.345E-03 0.954E-04 DAV: 13 -0.100228481701E+04 -0.14500E-04 0.13351E-06 1504 0.215E-03 0.828E-04 DAV: 14 -0.100228482397E+04 -0.69616E-05 0.19833E-06 1504 0.112E-03 167 F= -.10115312E+04 E0= -.10115312E+04 d E =-.500091E-01 curvature: -5.66 expect dE=-0.885E+00 dE for cont linesearch -0.105E-03 trial: gam= 1.41729 g(F)= 0.156E+00 g(S)= 0.000E+00 ort =-0.528E-02 (trialstep = 0.202E+00) search vector abs. value= 0.317E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100228417525E+04 0.64176E-03 -0.11673E+01 1792 0.568E+00 0.827E-01 DAV: 2 -0.100230646098E+04 -0.22286E-01 -0.24247E-01 2080 0.769E-01 0.443E-01 DAV: 3 -0.100230517798E+04 0.12830E-02 -0.43067E-03 2208 0.128E-01 0.267E-01 DAV: 4 -0.100230491435E+04 0.26363E-03 -0.41570E-03 2176 0.125E-01 0.851E-02 DAV: 5 -0.100230489733E+04 0.17022E-04 -0.76988E-04 2272 0.584E-02 0.424E-02 DAV: 6 -0.100230491265E+04 -0.15324E-04 -0.18246E-04 2112 0.227E-02 0.220E-02 DAV: 7 -0.100230492017E+04 -0.75181E-05 -0.78111E-06 1600 0.834E-03 168 F= -.10115555E+04 E0= -.10115555E+04 d E =-.243122E-01 trial-energy change: -0.024312 1 .order -0.024333 -0.030045 -0.018621 step: 0.5312(harm= 0.5312) dis= 0.03926 next Energy= -1011.570726 (dE=-0.395E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100225777110E+04 0.47142E-01 -0.31003E+01 1792 0.926E+00 0.135E+00 DAV: 2 -0.100231728267E+04 -0.59512E-01 -0.64762E-01 2112 0.126E+00 0.724E-01 DAV: 3 -0.100231382692E+04 0.34557E-02 -0.11487E-02 2208 0.209E-01 0.439E-01 DAV: 4 -0.100231306078E+04 0.76615E-03 -0.11113E-02 2176 0.205E-01 0.140E-01 DAV: 5 -0.100231302806E+04 0.32720E-04 -0.20781E-03 2272 0.959E-02 0.692E-02 DAV: 6 -0.100231308157E+04 -0.53514E-04 -0.48831E-04 2112 0.369E-02 0.361E-02 DAV: 7 -0.100231311105E+04 -0.29475E-04 -0.28358E-05 2112 0.138E-02 0.190E-02 DAV: 8 -0.100231316283E+04 -0.51782E-04 -0.19443E-05 1920 0.109E-02 0.562E-03 DAV: 9 -0.100231319290E+04 -0.30072E-04 -0.32551E-06 1536 0.534E-03 0.324E-03 DAV: 10 -0.100231322018E+04 -0.27276E-04 0.73123E-07 1472 0.299E-03 0.214E-03 DAV: 11 -0.100231325617E+04 -0.35994E-04 0.46442E-07 1472 0.373E-03 0.121E-03 DAV: 12 -0.100231328192E+04 -0.25752E-04 0.32826E-07 1472 0.325E-03 0.802E-04 DAV: 13 -0.100231330026E+04 -0.18337E-04 0.12780E-06 1504 0.231E-03 0.657E-04 DAV: 14 -0.100231330929E+04 -0.90333E-05 0.19189E-06 1472 0.113E-03 169 F= -.10115708E+04 E0= -.10115708E+04 d E =-.395624E-01 curvature: -5.66 expect dE=-0.449E+00 dE for cont linesearch -0.213E-06 trial: gam= 0.37846 g(F)= 0.793E-01 g(S)= 0.000E+00 ort = 0.345E-03 (trialstep = 0.268E+00) search vector abs. value= 0.533E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100232127494E+04 -0.79747E-02 -0.35375E+00 1792 0.312E+00 0.550E-01 DAV: 2 -0.100232825950E+04 -0.69846E-02 -0.78291E-02 2112 0.441E-01 0.279E-01 DAV: 3 -0.100232779530E+04 0.46420E-03 -0.18232E-03 2240 0.852E-02 0.154E-01 DAV: 4 -0.100232770568E+04 0.89626E-04 -0.97509E-04 2144 0.607E-02 0.502E-02 DAV: 5 -0.100232770886E+04 -0.31809E-05 -0.17631E-04 2272 0.293E-02 0.216E-02 DAV: 6 -0.100232771262E+04 -0.37624E-05 -0.33038E-05 2112 0.108E-02 170 F= -.10115875E+04 E0= -.10115875E+04 d E =-.166891E-01 trial-energy change: -0.016689 1 .order -0.016691 -0.021273 -0.012108 step: 0.6217(harm= 0.6217) dis= 0.01917 next Energy= -1011.595466 (dE=-0.247E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100232152610E+04 0.61828E-02 -0.61759E+00 1792 0.413E+00 0.727E-01 DAV: 2 -0.100233377689E+04 -0.12251E-01 -0.13712E-01 2112 0.584E-01 0.368E-01 DAV: 3 -0.100233295920E+04 0.81769E-03 -0.31815E-03 2240 0.113E-01 0.203E-01 DAV: 4 -0.100233279065E+04 0.16856E-03 -0.16961E-03 2112 0.807E-02 0.663E-02 DAV: 5 -0.100233279939E+04 -0.87410E-05 -0.31367E-04 2304 0.393E-02 0.287E-02 DAV: 6 -0.100233281111E+04 -0.11721E-04 -0.60589E-05 2080 0.146E-02 0.148E-02 DAV: 7 -0.100233282091E+04 -0.97981E-05 -0.24130E-06 1472 0.697E-03 171 F= -.10115956E+04 E0= -.10115956E+04 d E =-.248189E-01 curvature: -2.09 expect dE=-0.203E+00 dE for cont linesearch -0.161E-05 trial: gam= 1.24727 g(F)= 0.973E-01 g(S)= 0.000E+00 ort = 0.642E-03 (trialstep = 0.194E+00) search vector abs. value= 0.929E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100234278307E+04 -0.99720E-02 -0.31382E+00 1792 0.294E+00 0.425E-01 DAV: 2 -0.100234880269E+04 -0.60196E-02 -0.64364E-02 2112 0.396E-01 0.221E-01 DAV: 3 -0.100234849639E+04 0.30630E-03 -0.10366E-03 2240 0.633E-02 0.131E-01 DAV: 4 -0.100234845525E+04 0.41140E-04 -0.93563E-04 2112 0.599E-02 0.391E-02 DAV: 5 -0.100234846120E+04 -0.59495E-05 -0.16778E-04 2240 0.278E-02 0.201E-02 DAV: 6 -0.100234847164E+04 -0.10437E-04 -0.41889E-05 2112 0.111E-02 0.108E-02 DAV: 7 -0.100234847763E+04 -0.59858E-05 -0.20900E-07 1504 0.458E-03 172 F= -.10116129E+04 E0= -.10116129E+04 d E =-.172875E-01 ZBRENT: can't locate minimum, use default step trial-energy change: -0.017287 1 .order -0.017228 -0.019074 -0.015383 step: 0.7779(harm= 1.0050) dis= 0.03242 next Energy= -1011.637647 (dE=-0.421E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100232175429E+04 0.26717E-01 -0.28214E+01 1792 0.882E+00 0.127E+00 DAV: 2 -0.100237627041E+04 -0.54516E-01 -0.58230E-01 2112 0.119E+00 0.665E-01 DAV: 3 -0.100237342333E+04 0.28471E-02 -0.94054E-03 2240 0.190E-01 0.397E-01 DAV: 4 -0.100237285840E+04 0.56493E-03 -0.85859E-03 2112 0.181E-01 0.119E-01 DAV: 5 -0.100237285287E+04 0.55300E-05 -0.15587E-03 2272 0.844E-02 0.607E-02 DAV: 6 -0.100237289721E+04 -0.44339E-04 -0.41106E-04 2112 0.340E-02 0.326E-02 DAV: 7 -0.100237291323E+04 -0.16013E-04 -0.27040E-05 2176 0.140E-02 0.180E-02 DAV: 8 -0.100237295169E+04 -0.38461E-04 -0.18575E-05 1856 0.106E-02 0.578E-03 DAV: 9 -0.100237297347E+04 -0.21784E-04 -0.24007E-06 1536 0.497E-03 0.336E-03 DAV: 10 -0.100237299676E+04 -0.23290E-04 0.30513E-07 1504 0.321E-03 0.203E-03 DAV: 11 -0.100237302303E+04 -0.26271E-04 0.72578E-07 1504 0.323E-03 0.141E-03 DAV: 12 -0.100237304395E+04 -0.20916E-04 0.80089E-07 1536 0.299E-03 0.750E-04 DAV: 13 -0.100237305646E+04 -0.12515E-04 0.14612E-06 1504 0.178E-03 0.801E-04 DAV: 14 -0.100237306197E+04 -0.55067E-05 0.21372E-06 1536 0.772E-04 173 F= -.10116424E+04 E0= -.10116424E+04 d E =-.467813E-01 curvature: -4.38 expect dE=-0.408E+00 dE for cont linesearch -0.233E-02 ZBRENT: extrapolating opt : 1.0060 next Energy= -1011.644913 (dE=-0.493E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100236592869E+04 0.71278E-02 -0.43119E+00 1792 0.345E+00 0.498E-01 DAV: 2 -0.100237419079E+04 -0.82621E-02 -0.88386E-02 2144 0.464E-01 0.259E-01 DAV: 3 -0.100237376197E+04 0.42882E-03 -0.14136E-03 2208 0.742E-02 0.153E-01 DAV: 4 -0.100237369149E+04 0.70481E-04 -0.12900E-03 2144 0.702E-02 0.459E-02 DAV: 5 -0.100237369087E+04 0.61319E-06 -0.23019E-04 2240 0.327E-02 0.235E-02 DAV: 6 -0.100237369747E+04 -0.65984E-05 -0.60160E-05 2112 0.132E-02 174 F= -.10116449E+04 E0= -.10116449E+04 d E =-.493444E-01 curvature: -4.76 expect dE=-0.698E+00 dE for cont linesearch -0.635E-08 trial: gam= 1.50599 g(F)= 0.147E+00 g(S)= 0.000E+00 ort = 0.352E-04 (trialstep = 0.147E+00) search vector abs. value= 0.225E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100238242371E+04 -0.87328E-02 -0.44469E+00 1792 0.350E+00 0.541E-01 DAV: 2 -0.100239104153E+04 -0.86178E-02 -0.92686E-02 2112 0.474E-01 0.269E-01 DAV: 3 -0.100239057637E+04 0.46516E-03 -0.15726E-03 2112 0.782E-02 0.151E-01 DAV: 4 -0.100239050651E+04 0.69862E-04 -0.11702E-03 2144 0.657E-02 0.470E-02 DAV: 5 -0.100239051430E+04 -0.77834E-05 -0.20205E-04 2240 0.303E-02 0.227E-02 DAV: 6 -0.100239052516E+04 -0.10863E-04 -0.47461E-05 2080 0.120E-02 0.119E-02 DAV: 7 -0.100239053187E+04 -0.67162E-05 -0.74668E-07 1504 0.490E-03 175 F= -.10116635E+04 E0= -.10116635E+04 d E =-.185633E-01 trial-energy change: -0.018563 1 .order -0.018500 -0.021564 -0.015436 step: 0.4575(harm= 0.5174) dis= 0.03073 next Energy= -1011.680394 (dE=-0.355E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100236974905E+04 0.20776E-01 -0.19807E+01 1792 0.738E+00 0.114E+00 DAV: 2 -0.100240819450E+04 -0.38445E-01 -0.41335E-01 2112 0.100E+00 0.568E-01 DAV: 3 -0.100240601597E+04 0.21785E-02 -0.71211E-03 2176 0.167E-01 0.318E-01 DAV: 4 -0.100240562127E+04 0.39470E-03 -0.52859E-03 2112 0.139E-01 0.996E-02 DAV: 5 -0.100240563745E+04 -0.16185E-04 -0.91342E-04 2240 0.645E-02 0.474E-02 DAV: 6 -0.100240567189E+04 -0.34441E-04 -0.22096E-04 2080 0.253E-02 0.253E-02 DAV: 7 -0.100240568810E+04 -0.16209E-04 -0.12778E-05 1856 0.102E-02 0.136E-02 DAV: 8 -0.100240572153E+04 -0.33431E-04 -0.13016E-05 1664 0.870E-03 0.459E-03 DAV: 9 -0.100240573978E+04 -0.18244E-04 -0.11697E-06 1536 0.421E-03 0.286E-03 DAV: 10 -0.100240575963E+04 -0.19854E-04 0.65836E-07 1408 0.279E-03 0.183E-03 DAV: 11 -0.100240578242E+04 -0.22785E-04 0.10322E-06 1504 0.267E-03 0.140E-03 DAV: 12 -0.100240579806E+04 -0.15640E-04 0.13462E-06 1472 0.225E-03 0.705E-04 DAV: 13 -0.100240580799E+04 -0.99338E-05 0.18079E-06 1536 0.139E-03 176 F= -.10116824E+04 E0= -.10116824E+04 d E =-.374802E-01 curvature: -3.87 expect dE=-0.239E+00 dE for cont linesearch -0.412E-03 ZBRENT: extrapolating opt : 0.5113 next Energy= -1011.682837 (dE=-0.379E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100240452581E+04 0.12722E-02 -0.59272E-01 1856 0.128E+00 0.196E-01 DAV: 2 -0.100240566759E+04 -0.11418E-02 -0.12346E-02 2080 0.173E-01 0.988E-02 DAV: 3 -0.100240560585E+04 0.61744E-04 -0.20893E-04 2176 0.287E-02 0.561E-02 DAV: 4 -0.100240559948E+04 0.63671E-05 -0.16015E-04 2080 0.244E-02 0.176E-02 DAV: 5 -0.100240560051E+04 -0.10284E-05 -0.24885E-05 2080 0.113E-02 177 F= -.10116828E+04 E0= -.10116828E+04 d E =-.379016E-01 curvature: -3.91 expect dE=-0.293E+00 dE for cont linesearch -0.646E-07 trial: gam= 0.49949 g(F)= 0.750E-01 g(S)= 0.000E+00 ort =-0.193E-03 (trialstep = 0.220E+00) search vector abs. value= 0.637E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100241290294E+04 -0.73035E-02 -0.29459E+00 1792 0.284E+00 0.517E-01 DAV: 2 -0.100241859932E+04 -0.56964E-02 -0.63532E-02 2144 0.394E-01 0.261E-01 DAV: 3 -0.100241824864E+04 0.35068E-03 -0.12832E-03 2208 0.706E-02 0.143E-01 DAV: 4 -0.100241818969E+04 0.58954E-04 -0.84406E-04 2144 0.546E-02 0.454E-02 DAV: 5 -0.100241818533E+04 0.43627E-05 -0.14590E-04 2272 0.277E-02 0.206E-02 DAV: 6 -0.100241818870E+04 -0.33761E-05 -0.38269E-05 2112 0.113E-02 178 F= -.10116969E+04 E0= -.10116969E+04 d E =-.140308E-01 trial-energy change: -0.014031 1 .order -0.014013 -0.016478 -0.011548 step: 0.7350(harm= 0.7350) dis= 0.02436 next Energy= -1011.710382 (dE=-0.275E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100239958936E+04 0.18596E-01 -0.16173E+01 1792 0.666E+00 0.122E+00 DAV: 2 -0.100243090612E+04 -0.31317E-01 -0.34856E-01 2112 0.924E-01 0.610E-01 DAV: 3 -0.100242891966E+04 0.19865E-02 -0.71222E-03 2208 0.166E-01 0.331E-01 DAV: 4 -0.100242852587E+04 0.39379E-03 -0.45833E-03 2144 0.127E-01 0.105E-01 DAV: 5 -0.100242849615E+04 0.29711E-04 -0.80580E-04 2208 0.649E-02 0.479E-02 DAV: 6 -0.100242851272E+04 -0.16565E-04 -0.21872E-04 2144 0.265E-02 0.277E-02 DAV: 7 -0.100242851882E+04 -0.61028E-05 -0.15119E-05 1856 0.111E-02 179 F= -.10117106E+04 E0= -.10117106E+04 d E =-.277565E-01 curvature: -3.12 expect dE=-0.314E+00 dE for cont linesearch -0.380E-05 trial: gam= 1.33730 g(F)= 0.101E+00 g(S)= 0.000E+00 ort = 0.880E-03 (trialstep = 0.166E+00) search vector abs. value= 0.124E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100243597388E+04 -0.74612E-02 -0.33239E+00 1792 0.303E+00 0.454E-01 DAV: 2 -0.100244220913E+04 -0.62352E-02 -0.68872E-02 2112 0.411E-01 0.228E-01 DAV: 3 -0.100244185018E+04 0.35895E-03 -0.12627E-03 2176 0.694E-02 0.131E-01 DAV: 4 -0.100244179305E+04 0.57124E-04 -0.10363E-03 2112 0.624E-02 0.436E-02 DAV: 5 -0.100244180057E+04 -0.75120E-05 -0.17581E-04 2272 0.292E-02 0.223E-02 DAV: 6 -0.100244181581E+04 -0.15241E-04 -0.55686E-05 2112 0.134E-02 0.124E-02 DAV: 7 -0.100244182462E+04 -0.88093E-05 -0.84941E-07 1504 0.510E-03 180 F= -.10117256E+04 E0= -.10117256E+04 d E =-.149986E-01 trial-energy change: -0.014999 1 .order -0.014905 -0.016853 -0.012957 step: 0.5403(harm= 0.7162) dis= 0.02376 next Energy= -1011.741338 (dE=-0.307E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100242766447E+04 0.14151E-01 -0.17006E+01 1792 0.684E+00 0.103E+00 DAV: 2 -0.100245962214E+04 -0.31958E-01 -0.35214E-01 2112 0.928E-01 0.516E-01 DAV: 3 -0.100245772303E+04 0.18991E-02 -0.64181E-03 2176 0.157E-01 0.298E-01 DAV: 4 -0.100245731575E+04 0.40728E-03 -0.53625E-03 2144 0.142E-01 0.990E-02 DAV: 5 -0.100245730118E+04 0.14569E-04 -0.91669E-04 2240 0.663E-02 0.504E-02 DAV: 6 -0.100245732732E+04 -0.26131E-04 -0.29538E-04 2080 0.298E-02 0.279E-02 DAV: 7 -0.100245733651E+04 -0.91899E-05 -0.15032E-05 1856 0.112E-02 181 F= -.10117449E+04 E0= -.10117449E+04 d E =-.343366E-01 curvature: -3.92 expect dE=-0.211E+00 dE for cont linesearch -0.191E-02 ZBRENT: extrapolating opt : 0.7121 next Energy= -1011.747047 (dE=-0.364E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100245153686E+04 0.57905E-02 -0.35774E+00 1792 0.314E+00 0.470E-01 DAV: 2 -0.100245824742E+04 -0.67106E-02 -0.74140E-02 2112 0.426E-01 0.236E-01 DAV: 3 -0.100245784857E+04 0.39885E-03 -0.13479E-03 2112 0.721E-02 0.136E-01 DAV: 4 -0.100245777443E+04 0.74148E-04 -0.11195E-03 2080 0.656E-02 0.449E-02 DAV: 5 -0.100245778058E+04 -0.61518E-05 -0.19580E-04 2272 0.306E-02 0.234E-02 DAV: 6 -0.100245779462E+04 -0.14044E-04 -0.59846E-05 2080 0.138E-02 0.129E-02 DAV: 7 -0.100245780348E+04 -0.88570E-05 -0.89922E-07 1536 0.545E-03 182 F= -.10117472E+04 E0= -.10117472E+04 d E =-.365559E-01 curvature: -4.34 expect dE=-0.364E+00 dE for cont linesearch -0.456E-07 trial: gam= 0.84819 g(F)= 0.840E-01 g(S)= 0.000E+00 ort =-0.114E-03 (trialstep = 0.275E+00) search vector abs. value= 0.977E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100245874443E+04 -0.94981E-03 -0.73288E+00 1792 0.447E+00 0.785E-01 DAV: 2 -0.100247295210E+04 -0.14208E-01 -0.15765E-01 2144 0.620E-01 0.408E-01 DAV: 3 -0.100247200591E+04 0.94619E-03 -0.30597E-03 2208 0.110E-01 0.236E-01 DAV: 4 -0.100247182734E+04 0.17857E-03 -0.23996E-03 2144 0.950E-02 0.677E-02 DAV: 5 -0.100247182384E+04 0.35008E-05 -0.43976E-04 2272 0.454E-02 0.330E-02 DAV: 6 -0.100247183715E+04 -0.13312E-04 -0.11671E-04 2080 0.186E-02 0.175E-02 DAV: 7 -0.100247184284E+04 -0.56922E-05 -0.47394E-06 1536 0.798E-03 183 F= -.10117640E+04 E0= -.10117640E+04 d E =-.168948E-01 trial-energy change: -0.016895 1 .order -0.016889 -0.023072 -0.010706 step: 0.5129(harm= 0.5129) dis= 0.01915 next Energy= -1011.768678 (dE=-0.215E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100246415427E+04 0.76829E-02 -0.54937E+00 1792 0.388E+00 0.680E-01 DAV: 2 -0.100247478870E+04 -0.10634E-01 -0.11822E-01 2144 0.538E-01 0.352E-01 DAV: 3 -0.100247407815E+04 0.71055E-03 -0.23033E-03 2176 0.957E-02 0.202E-01 DAV: 4 -0.100247394380E+04 0.13435E-03 -0.17713E-03 2144 0.820E-02 0.583E-02 DAV: 5 -0.100247394450E+04 -0.70184E-06 -0.32460E-04 2208 0.392E-02 0.286E-02 DAV: 6 -0.100247395682E+04 -0.12321E-04 -0.86393E-05 2112 0.162E-02 0.152E-02 DAV: 7 -0.100247396335E+04 -0.65251E-05 -0.28811E-06 1472 0.700E-03 184 F= -.10117686E+04 E0= -.10117686E+04 d E =-.214874E-01 curvature: -2.99 expect dE=-0.179E+00 dE for cont linesearch -0.554E-07 trial: gam= 0.69177 g(F)= 0.600E-01 g(S)= 0.000E+00 ort =-0.135E-03 (trialstep = 0.322E+00) search vector abs. value= 0.528E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100247752532E+04 -0.35685E-02 -0.53305E+00 1792 0.382E+00 0.660E-01 DAV: 2 -0.100248796376E+04 -0.10438E-01 -0.11468E-01 2144 0.531E-01 0.331E-01 DAV: 3 -0.100248734663E+04 0.61714E-03 -0.21893E-03 2144 0.928E-02 0.187E-01 DAV: 4 -0.100248725271E+04 0.93921E-04 -0.15280E-03 2112 0.730E-02 0.568E-02 DAV: 5 -0.100248725518E+04 -0.24772E-05 -0.25952E-04 2272 0.363E-02 0.260E-02 DAV: 6 -0.100248726771E+04 -0.12529E-04 -0.65744E-05 2112 0.142E-02 0.150E-02 DAV: 7 -0.100248727296E+04 -0.52422E-05 -0.23394E-06 1504 0.571E-03 185 F= -.10117840E+04 E0= -.10117840E+04 d E =-.153800E-01 trial-energy change: -0.015380 1 .order -0.015347 -0.019325 -0.011368 step: 0.7832(harm= 0.7832) dis= 0.01909 next Energy= -1011.792110 (dE=-0.235E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100247254179E+04 0.14726E-01 -0.10877E+01 1792 0.546E+00 0.944E-01 DAV: 2 -0.100249385874E+04 -0.21317E-01 -0.23424E-01 2112 0.758E-01 0.474E-01 DAV: 3 -0.100249258379E+04 0.12750E-02 -0.44716E-03 2144 0.133E-01 0.268E-01 DAV: 4 -0.100249236261E+04 0.22118E-03 -0.31297E-03 2144 0.104E-01 0.812E-02 DAV: 5 -0.100249235820E+04 0.44112E-05 -0.53623E-04 2208 0.522E-02 0.372E-02 DAV: 6 -0.100249237678E+04 -0.18580E-04 -0.13881E-04 2144 0.204E-02 0.216E-02 DAV: 7 -0.100249238215E+04 -0.53725E-05 -0.79375E-06 1632 0.819E-03 186 F= -.10117921E+04 E0= -.10117921E+04 d E =-.234482E-01 curvature: -3.45 expect dE=-0.288E+00 dE for cont linesearch -0.103E-08 trial: gam= 1.39229 g(F)= 0.834E-01 g(S)= 0.000E+00 ort =-0.125E-04 (trialstep = 0.198E+00) search vector abs. value= 0.111E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100249803668E+04 -0.56599E-02 -0.41975E+00 1792 0.339E+00 0.520E-01 DAV: 2 -0.100250604401E+04 -0.80073E-02 -0.87333E-02 2144 0.462E-01 0.255E-01 DAV: 3 -0.100250559572E+04 0.44828E-03 -0.15195E-03 2176 0.769E-02 0.147E-01 DAV: 4 -0.100250550386E+04 0.91862E-04 -0.12263E-03 2080 0.698E-02 0.461E-02 DAV: 5 -0.100250551111E+04 -0.72425E-05 -0.22358E-04 2272 0.313E-02 0.255E-02 DAV: 6 -0.100250552020E+04 -0.90958E-05 -0.59063E-05 2112 0.137E-02 187 F= -.10118063E+04 E0= -.10118063E+04 d E =-.142431E-01 trial-energy change: -0.014243 1 .order -0.014183 -0.016499 -0.011867 step: 0.6070(harm= 0.7045) dis= 0.02081 next Energy= -1011.819143 (dE=-0.271E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100248614262E+04 0.19368E-01 -0.17966E+01 1792 0.701E+00 0.108E+00 DAV: 2 -0.100252064054E+04 -0.34498E-01 -0.37450E-01 2144 0.956E-01 0.526E-01 DAV: 3 -0.100251869999E+04 0.19405E-02 -0.64815E-03 2176 0.160E-01 0.302E-01 DAV: 4 -0.100251826054E+04 0.43945E-03 -0.52114E-03 2112 0.144E-01 0.951E-02 DAV: 5 -0.100251826941E+04 -0.88665E-05 -0.97000E-04 2240 0.650E-02 0.523E-02 DAV: 6 -0.100251828876E+04 -0.19357E-04 -0.25648E-04 2080 0.282E-02 0.273E-02 DAV: 7 -0.100251829840E+04 -0.96335E-05 -0.13463E-05 1888 0.121E-02 188 F= -.10118214E+04 E0= -.10118214E+04 d E =-.293270E-01 curvature: -4.50 expect dE=-0.242E+00 dE for cont linesearch -0.747E-03 ZBRENT: extrapolating opt : 0.7264 next Energy= -1011.822226 (dE=-0.301E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100251573812E+04 0.25506E-02 -0.15307E+00 1792 0.205E+00 0.315E-01 DAV: 2 -0.100251866421E+04 -0.29261E-02 -0.31961E-02 2112 0.280E-01 0.153E-01 DAV: 3 -0.100251850039E+04 0.16382E-03 -0.55604E-04 2144 0.470E-02 0.891E-02 DAV: 4 -0.100251847206E+04 0.28329E-04 -0.44413E-04 2016 0.435E-02 0.277E-02 DAV: 5 -0.100251848088E+04 -0.88190E-05 -0.87606E-05 2240 0.199E-02 189 F= -.10118223E+04 E0= -.10118223E+04 d E =-.301861E-01 curvature: -4.87 expect dE=-0.361E+00 dE for cont linesearch -0.625E-09 trial: gam= 0.88212 g(F)= 0.740E-01 g(S)= 0.000E+00 ort =-0.119E-04 (trialstep = 0.303E+00) search vector abs. value= 0.935E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100251794499E+04 0.52707E-03 -0.80856E+00 1792 0.471E+00 0.802E-01 DAV: 2 -0.100253409562E+04 -0.16151E-01 -0.17724E-01 2112 0.660E-01 0.438E-01 DAV: 3 -0.100253314721E+04 0.94841E-03 -0.33461E-03 2208 0.115E-01 0.245E-01 DAV: 4 -0.100253298938E+04 0.15783E-03 -0.24575E-03 2112 0.940E-02 0.761E-02 DAV: 5 -0.100253298994E+04 -0.56376E-06 -0.43987E-04 2336 0.464E-02 0.345E-02 DAV: 6 -0.100253300490E+04 -0.14957E-04 -0.10266E-04 2112 0.180E-02 0.181E-02 DAV: 7 -0.100253301144E+04 -0.65376E-05 -0.52218E-06 1568 0.767E-03 190 F= -.10118385E+04 E0= -.10118385E+04 d E =-.162118E-01 trial-energy change: -0.016212 1 .order -0.016243 -0.022467 -0.010019 step: 0.5477(harm= 0.5477) dis= 0.01943 next Energy= -1011.842551 (dE=-0.203E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100252603082E+04 0.69741E-02 -0.52421E+00 1792 0.379E+00 0.643E-01 DAV: 2 -0.100253644772E+04 -0.10417E-01 -0.11492E-01 2112 0.532E-01 0.353E-01 DAV: 3 -0.100253582275E+04 0.62497E-03 -0.21998E-03 2176 0.924E-02 0.199E-01 DAV: 4 -0.100253571050E+04 0.11226E-03 -0.16134E-03 2112 0.764E-02 0.615E-02 DAV: 5 -0.100253571265E+04 -0.21501E-05 -0.29085E-04 2336 0.377E-02 0.283E-02 DAV: 6 -0.100253572391E+04 -0.11262E-04 -0.67733E-05 2080 0.149E-02 0.149E-02 DAV: 7 -0.100253572995E+04 -0.60416E-05 -0.27379E-06 1440 0.649E-03 191 F= -.10118426E+04 E0= -.10118426E+04 d E =-.202878E-01 curvature: -3.46 expect dE=-0.211E+00 dE for cont linesearch -0.191E-06 trial: gam= 0.80911 g(F)= 0.611E-01 g(S)= 0.000E+00 ort = 0.227E-03 (trialstep = 0.352E+00) search vector abs. value= 0.673E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100253769686E+04 -0.19729E-02 -0.73387E+00 1792 0.447E+00 0.712E-01 DAV: 2 -0.100255217022E+04 -0.14473E-01 -0.15996E-01 2080 0.623E-01 0.366E-01 DAV: 3 -0.100255140140E+04 0.76882E-03 -0.30374E-03 2176 0.108E-01 0.214E-01 DAV: 4 -0.100255127206E+04 0.12934E-03 -0.21873E-03 2112 0.870E-02 0.795E-02 DAV: 5 -0.100255127427E+04 -0.22126E-05 -0.37836E-04 2336 0.447E-02 0.310E-02 DAV: 6 -0.100255129412E+04 -0.19846E-04 -0.88590E-05 2112 0.165E-02 0.171E-02 DAV: 7 -0.100255130149E+04 -0.73691E-05 -0.40264E-06 1664 0.640E-03 192 F= -.10118597E+04 E0= -.10118597E+04 d E =-.171467E-01 trial-energy change: -0.017147 1 .order -0.017132 -0.021606 -0.012657 step: 0.8507(harm= 0.8507) dis= 0.02797 next Energy= -1011.868647 (dE=-0.261E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100253110938E+04 0.20185E-01 -0.14674E+01 1792 0.633E+00 0.101E+00 DAV: 2 -0.100256017589E+04 -0.29067E-01 -0.32095E-01 2112 0.883E-01 0.518E-01 DAV: 3 -0.100255862091E+04 0.15550E-02 -0.61176E-03 2208 0.153E-01 0.302E-01 DAV: 4 -0.100255833581E+04 0.28510E-03 -0.44231E-03 2112 0.124E-01 0.113E-01 DAV: 5 -0.100255833186E+04 0.39514E-05 -0.76772E-04 2368 0.640E-02 0.443E-02 DAV: 6 -0.100255836880E+04 -0.36938E-04 -0.18584E-04 2080 0.238E-02 0.242E-02 DAV: 7 -0.100255838045E+04 -0.11657E-04 -0.11536E-05 1792 0.909E-03 0.128E-02 DAV: 8 -0.100255840247E+04 -0.22014E-04 -0.79264E-06 1664 0.757E-03 0.405E-03 DAV: 9 -0.100255841631E+04 -0.13839E-04 -0.86975E-07 1504 0.409E-03 0.237E-03 DAV: 10 -0.100255842921E+04 -0.12899E-04 0.13205E-06 1536 0.245E-03 0.156E-03 DAV: 11 -0.100255844487E+04 -0.15668E-04 0.14842E-06 1472 0.248E-03 0.102E-03 DAV: 12 -0.100255845430E+04 -0.94243E-05 0.17284E-06 1536 0.177E-03 193 F= -.10118691E+04 E0= -.10118691E+04 d E =-.265268E-01 curvature: -4.67 expect dE=-0.353E+00 dE for cont linesearch -0.543E-05 trial: gam= 1.22105 g(F)= 0.755E-01 g(S)= 0.000E+00 ort = 0.885E-03 (trialstep = 0.281E+00) search vector abs. value= 0.108E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100255834193E+04 0.10295E-03 -0.78861E+00 1792 0.466E+00 0.744E-01 DAV: 2 -0.100257360092E+04 -0.15259E-01 -0.16868E-01 2112 0.643E-01 0.376E-01 DAV: 3 -0.100257268972E+04 0.91120E-03 -0.32178E-03 2208 0.113E-01 0.223E-01 DAV: 4 -0.100257251012E+04 0.17960E-03 -0.26382E-03 2144 0.998E-02 0.719E-02 DAV: 5 -0.100257250310E+04 0.70201E-05 -0.46941E-04 2272 0.469E-02 0.347E-02 DAV: 6 -0.100257251383E+04 -0.10730E-04 -0.12790E-04 2112 0.193E-02 0.200E-02 DAV: 7 -0.100257251774E+04 -0.39091E-05 -0.46405E-06 1568 0.728E-03 194 F= -.10118851E+04 E0= -.10118851E+04 d E =-.160124E-01 trial-energy change: -0.016012 1 .order -0.016068 -0.021545 -0.010590 step: 0.5712(harm= 0.5534) dis= 0.02426 next Energy= -1011.890497 (dE=-0.214E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100256063244E+04 0.11881E-01 -0.83674E+00 1792 0.481E+00 0.767E-01 DAV: 2 -0.100257682073E+04 -0.16188E-01 -0.17920E-01 2112 0.663E-01 0.387E-01 DAV: 3 -0.100257584626E+04 0.97448E-03 -0.34326E-03 2176 0.116E-01 0.229E-01 DAV: 4 -0.100257564842E+04 0.19784E-03 -0.27810E-03 2112 0.103E-01 0.740E-02 DAV: 5 -0.100257564684E+04 0.15742E-05 -0.49535E-04 2272 0.484E-02 0.359E-02 DAV: 6 -0.100257566351E+04 -0.16669E-04 -0.13665E-04 2080 0.200E-02 0.207E-02 DAV: 7 -0.100257567235E+04 -0.88346E-05 -0.53076E-06 1568 0.769E-03 195 F= -.10118903E+04 E0= -.10118903E+04 d E =-.211618E-01 curvature: -3.89 expect dE=-0.209E+00 dE for cont linesearch -0.236E-04 trial: gam= 0.74730 g(F)= 0.538E-01 g(S)= 0.000E+00 ort =-0.256E-02 (trialstep = 0.339E+00) search vector abs. value= 0.654E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100257389394E+04 0.17696E-02 -0.72466E+00 1792 0.447E+00 0.673E-01 DAV: 2 -0.100258808831E+04 -0.14194E-01 -0.15427E-01 2112 0.615E-01 0.360E-01 DAV: 3 -0.100258722677E+04 0.86154E-03 -0.27349E-03 2176 0.104E-01 0.216E-01 DAV: 4 -0.100258704119E+04 0.18559E-03 -0.24538E-03 2112 0.970E-02 0.638E-02 DAV: 5 -0.100258704057E+04 0.61779E-06 -0.45281E-04 2272 0.453E-02 0.323E-02 DAV: 6 -0.100258705345E+04 -0.12884E-04 -0.12333E-04 2112 0.186E-02 0.176E-02 DAV: 7 -0.100258706049E+04 -0.70355E-05 -0.51963E-06 1632 0.750E-03 196 F= -.10119036E+04 E0= -.10119036E+04 d E =-.133509E-01 trial-energy change: -0.013351 1 .order -0.013220 -0.017613 -0.008827 step: 0.6317(harm= 0.6803) dis= 0.02138 next Energy= -1011.907489 (dE=-0.172E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100258024735E+04 0.68061E-02 -0.53746E+00 1792 0.385E+00 0.579E-01 DAV: 2 -0.100259076897E+04 -0.10522E-01 -0.11454E-01 2112 0.530E-01 0.310E-01 DAV: 3 -0.100259012245E+04 0.64652E-03 -0.20254E-03 2176 0.894E-02 0.186E-01 DAV: 4 -0.100258998104E+04 0.14141E-03 -0.18186E-03 2112 0.837E-02 0.550E-02 DAV: 5 -0.100258998197E+04 -0.93741E-06 -0.33550E-04 2240 0.391E-02 0.279E-02 DAV: 6 -0.100258999324E+04 -0.11268E-04 -0.91242E-05 2080 0.161E-02 0.152E-02 DAV: 7 -0.100259000058E+04 -0.73412E-05 -0.28374E-06 1504 0.647E-03 197 F= -.10119082E+04 E0= -.10119082E+04 d E =-.179669E-01 curvature: -4.20 expect dE=-0.238E+00 dE for cont linesearch -0.148E-03 trial: gam= 0.90381 g(F)= 0.568E-01 g(S)= 0.000E+00 ort = 0.481E-02 (trialstep = 0.398E+00) search vector abs. value= 0.600E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100259164199E+04 -0.16488E-02 -0.88093E+00 1792 0.490E+00 0.780E-01 DAV: 2 -0.100260894464E+04 -0.17303E-01 -0.18842E-01 2112 0.676E-01 0.383E-01 DAV: 3 -0.100260795464E+04 0.99000E-03 -0.34588E-03 2176 0.117E-01 0.216E-01 DAV: 4 -0.100260777554E+04 0.17910E-03 -0.23728E-03 2112 0.905E-02 0.759E-02 DAV: 5 -0.100260778236E+04 -0.68218E-05 -0.41171E-04 2208 0.466E-02 0.313E-02 DAV: 6 -0.100260780543E+04 -0.23070E-04 -0.10319E-04 2080 0.179E-02 0.175E-02 DAV: 7 -0.100260781532E+04 -0.98889E-05 -0.51142E-06 1632 0.667E-03 198 F= -.10119277E+04 E0= -.10119277E+04 d E =-.194746E-01 trial-energy change: -0.019475 1 .order -0.019413 -0.024320 -0.014505 step: 0.9375(harm= 0.9857) dis= 0.02911 next Energy= -1011.937687 (dE=-0.295E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100258612840E+04 0.21677E-01 -0.16207E+01 1792 0.666E+00 0.106E+00 DAV: 2 -0.100261807698E+04 -0.31949E-01 -0.34821E-01 2112 0.918E-01 0.520E-01 DAV: 3 -0.100261623641E+04 0.18406E-02 -0.64298E-03 2176 0.160E-01 0.294E-01 DAV: 4 -0.100261588749E+04 0.34893E-03 -0.44266E-03 2112 0.123E-01 0.104E-01 DAV: 5 -0.100261589156E+04 -0.40738E-05 -0.76432E-04 2240 0.637E-02 0.428E-02 DAV: 6 -0.100261593066E+04 -0.39105E-04 -0.19707E-04 2080 0.246E-02 0.239E-02 DAV: 7 -0.100261594502E+04 -0.14359E-04 -0.12558E-05 1824 0.916E-03 0.127E-02 DAV: 8 -0.100261597228E+04 -0.27253E-04 -0.89399E-06 1696 0.758E-03 0.467E-03 DAV: 9 -0.100261598855E+04 -0.16274E-04 -0.71147E-07 1536 0.434E-03 0.262E-03 DAV: 10 -0.100261600377E+04 -0.15217E-04 0.69496E-07 1472 0.293E-03 0.186E-03 DAV: 11 -0.100261602325E+04 -0.19483E-04 0.13173E-06 1472 0.272E-03 0.126E-03 DAV: 12 -0.100261603398E+04 -0.10727E-04 0.16099E-06 1536 0.185E-03 0.754E-04 DAV: 13 -0.100261604165E+04 -0.76708E-05 0.20751E-06 1472 0.117E-03 199 F= -.10119381E+04 E0= -.10119381E+04 d E =-.299035E-01 curvature: -4.80 expect dE=-0.413E+00 dE for cont linesearch -0.294E-04 trial: gam= 1.66975 g(F)= 0.861E-01 g(S)= 0.000E+00 ort = 0.192E-02 (trialstep = 0.172E+00) search vector abs. value= 0.176E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100261919831E+04 -0.31643E-02 -0.49255E+00 1792 0.368E+00 0.532E-01 DAV: 2 -0.100262860733E+04 -0.94090E-02 -0.10260E-01 2080 0.500E-01 0.292E-01 DAV: 3 -0.100262808888E+04 0.51845E-03 -0.17747E-03 2144 0.829E-02 0.171E-01 DAV: 4 -0.100262797933E+04 0.10955E-03 -0.14866E-03 2112 0.738E-02 0.544E-02 DAV: 5 -0.100262797851E+04 0.82080E-06 -0.25362E-04 2272 0.351E-02 0.258E-02 DAV: 6 -0.100262798651E+04 -0.80038E-05 -0.72293E-05 2080 0.148E-02 200 F= -.10119512E+04 E0= -.10119512E+04 d E =-.130868E-01 trial-energy change: -0.013087 1 .order -0.013011 -0.015351 -0.010672 step: 0.4803(harm= 0.5640) dis= 0.02420 next Energy= -1011.961222 (dE=-0.231E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100260987409E+04 0.18104E-01 -0.15862E+01 1792 0.661E+00 0.960E-01 DAV: 2 -0.100264037102E+04 -0.30497E-01 -0.33178E-01 2112 0.899E-01 0.523E-01 DAV: 3 -0.100263870382E+04 0.16672E-02 -0.57524E-03 2208 0.149E-01 0.306E-01 DAV: 4 -0.100263832693E+04 0.37689E-03 -0.47414E-03 2112 0.132E-01 0.975E-02 DAV: 5 -0.100263832741E+04 -0.47773E-06 -0.81521E-04 2240 0.631E-02 0.461E-02 DAV: 6 -0.100263835857E+04 -0.31154E-04 -0.24200E-04 2080 0.269E-02 0.258E-02 DAV: 7 -0.100263836961E+04 -0.11047E-04 -0.15094E-05 1824 0.102E-02 0.142E-02 DAV: 8 -0.100263839507E+04 -0.25452E-04 -0.11699E-05 1600 0.831E-03 0.468E-03 DAV: 9 -0.100263840924E+04 -0.14175E-04 -0.12812E-06 1536 0.435E-03 0.273E-03 DAV: 10 -0.100263842291E+04 -0.13671E-04 0.84036E-07 1440 0.270E-03 0.187E-03 DAV: 11 -0.100263843928E+04 -0.16367E-04 0.14439E-06 1440 0.249E-03 0.121E-03 DAV: 12 -0.100263845167E+04 -0.12390E-04 0.15139E-06 1472 0.220E-03 0.625E-04 DAV: 13 -0.100263845963E+04 -0.79653E-05 0.19146E-06 1504 0.140E-03 201 F= -.10119637E+04 E0= -.10119637E+04 d E =-.255677E-01 curvature: -5.32 expect dE=-0.224E+00 dE for cont linesearch -0.829E-03 ZBRENT: extrapolating opt : 0.5928 next Energy= -1011.964623 (dE=-0.265E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100263484824E+04 0.36034E-02 -0.21074E+00 1792 0.241E+00 0.347E-01 DAV: 2 -0.100263886461E+04 -0.40164E-02 -0.43924E-02 2080 0.328E-01 0.191E-01 DAV: 3 -0.100263864391E+04 0.22070E-03 -0.76220E-04 2080 0.544E-02 0.112E-01 DAV: 4 -0.100263860051E+04 0.43406E-04 -0.64092E-04 2112 0.486E-02 0.358E-02 DAV: 5 -0.100263860063E+04 -0.11864E-06 -0.10850E-04 2240 0.231E-02 0.170E-02 DAV: 6 -0.100263860457E+04 -0.39452E-05 -0.30252E-05 2048 0.983E-03 202 F= -.10119646E+04 E0= -.10119646E+04 d E =-.264309E-01 curvature: -5.98 expect dE=-0.352E+00 dE for cont linesearch -0.639E-05 trial: gam= 0.66047 g(F)= 0.588E-01 g(S)= 0.000E+00 ort =-0.137E-02 (trialstep = 0.256E+00) search vector abs. value= 0.827E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100263954123E+04 -0.94060E-03 -0.53797E+00 1792 0.385E+00 0.559E-01 DAV: 2 -0.100264987769E+04 -0.10336E-01 -0.11242E-01 2112 0.524E-01 0.289E-01 DAV: 3 -0.100264925011E+04 0.62758E-03 -0.19049E-03 2112 0.855E-02 0.172E-01 DAV: 4 -0.100264910218E+04 0.14793E-03 -0.17289E-03 2112 0.819E-02 0.504E-02 DAV: 5 -0.100264910778E+04 -0.56035E-05 -0.31892E-04 2240 0.365E-02 0.279E-02 DAV: 6 -0.100264911574E+04 -0.79592E-05 -0.79515E-05 2112 0.155E-02 203 F= -.10119766E+04 E0= -.10119766E+04 d E =-.120022E-01 trial-energy change: -0.012002 1 .order -0.011992 -0.014818 -0.009167 step: 0.6714(harm= 0.6714) dis= 0.02234 next Energy= -1011.983980 (dE=-0.194E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100262872404E+04 0.20384E-01 -0.14147E+01 1792 0.625E+00 0.908E-01 DAV: 2 -0.100265600769E+04 -0.27284E-01 -0.29633E-01 2112 0.849E-01 0.469E-01 DAV: 3 -0.100265434279E+04 0.16649E-02 -0.50262E-03 2144 0.138E-01 0.280E-01 DAV: 4 -0.100265392856E+04 0.41423E-03 -0.45828E-03 2080 0.133E-01 0.823E-02 DAV: 5 -0.100265394296E+04 -0.14399E-04 -0.85114E-04 2240 0.594E-02 0.456E-02 DAV: 6 -0.100265396438E+04 -0.21416E-04 -0.21727E-04 2112 0.252E-02 0.239E-02 DAV: 7 -0.100265398147E+04 -0.17090E-04 -0.12343E-05 1696 0.105E-02 0.119E-02 DAV: 8 -0.100265401047E+04 -0.29001E-04 -0.97342E-06 1536 0.811E-03 0.401E-03 DAV: 9 -0.100265402901E+04 -0.18538E-04 -0.11697E-06 1536 0.412E-03 0.245E-03 DAV: 10 -0.100265404641E+04 -0.17408E-04 0.10123E-06 1408 0.240E-03 0.171E-03 DAV: 11 -0.100265406797E+04 -0.21559E-04 0.10706E-06 1440 0.252E-03 0.118E-03 DAV: 12 -0.100265408245E+04 -0.14474E-04 0.13904E-06 1504 0.218E-03 0.641E-04 DAV: 13 -0.100265409139E+04 -0.89454E-05 0.18611E-06 1472 0.134E-03 204 F= -.10119839E+04 E0= -.10119839E+04 d E =-.193637E-01 curvature: -4.80 expect dE=-0.352E+00 dE for cont linesearch -0.505E-05 trial: gam= 1.20692 g(F)= 0.734E-01 g(S)= 0.000E+00 ort =-0.933E-03 (trialstep = 0.220E+00) search vector abs. value= 0.128E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100265637022E+04 -0.22878E-02 -0.54590E+00 1792 0.388E+00 0.564E-01 DAV: 2 -0.100266681288E+04 -0.10443E-01 -0.11460E-01 2080 0.528E-01 0.310E-01 DAV: 3 -0.100266625584E+04 0.55704E-03 -0.20366E-03 2176 0.891E-02 0.183E-01 DAV: 4 -0.100266615230E+04 0.10354E-03 -0.15498E-03 2112 0.742E-02 0.619E-02 DAV: 5 -0.100266615213E+04 0.17021E-06 -0.27642E-04 2304 0.381E-02 0.248E-02 DAV: 6 -0.100266616258E+04 -0.10448E-04 -0.65739E-05 2048 0.142E-02 0.151E-02 DAV: 7 -0.100266616706E+04 -0.44859E-05 -0.19668E-06 1472 0.531E-03 205 F= -.10119975E+04 E0= -.10119975E+04 d E =-.135602E-01 trial-energy change: -0.013560 1 .order -0.013573 -0.015891 -0.011255 step: 0.7536(harm= 0.7536) dis= 0.03120 next Energy= -1012.011154 (dE=-0.272E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100261828586E+04 0.47877E-01 -0.32165E+01 1792 0.941E+00 0.137E+00 DAV: 2 -0.100268041748E+04 -0.62132E-01 -0.68145E-01 2112 0.128E+00 0.755E-01 DAV: 3 -0.100267710573E+04 0.33118E-02 -0.12169E-02 2208 0.217E-01 0.449E-01 DAV: 4 -0.100267639244E+04 0.71329E-03 -0.92632E-03 2112 0.181E-01 0.154E-01 DAV: 5 -0.100267638823E+04 0.42106E-05 -0.16617E-03 2336 0.937E-02 0.617E-02 DAV: 6 -0.100267645582E+04 -0.67591E-04 -0.41448E-04 2048 0.352E-02 0.368E-02 DAV: 7 -0.100267648139E+04 -0.25571E-04 -0.29262E-05 2048 0.132E-02 0.189E-02 DAV: 8 -0.100267652995E+04 -0.48566E-04 -0.19636E-05 1856 0.112E-02 0.576E-03 DAV: 9 -0.100267656178E+04 -0.31824E-04 -0.39989E-06 1536 0.629E-03 0.348E-03 DAV: 10 -0.100267659086E+04 -0.29082E-04 -0.34334E-07 1472 0.396E-03 0.236E-03 DAV: 11 -0.100267662169E+04 -0.30827E-04 0.64741E-07 1472 0.353E-03 0.142E-03 DAV: 12 -0.100267664772E+04 -0.26029E-04 0.39348E-07 1504 0.326E-03 0.861E-04 DAV: 13 -0.100267666377E+04 -0.16056E-04 0.12605E-06 1472 0.208E-03 0.726E-04 DAV: 14 -0.100267666856E+04 -0.47876E-05 0.20575E-06 1536 0.917E-04 206 F= -.10120115E+04 E0= -.10120115E+04 d E =-.276266E-01 curvature: -6.65 expect dE=-0.443E+00 dE for cont linesearch -0.192E-06 trial: gam= 0.85104 g(F)= 0.667E-01 g(S)= 0.000E+00 ort =-0.192E-03 (trialstep = 0.327E+00) search vector abs. value= 0.990E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100267345028E+04 0.32135E-02 -0.94675E+00 1792 0.513E+00 0.819E-01 DAV: 2 -0.100269180595E+04 -0.18356E-01 -0.19971E-01 2048 0.697E-01 0.401E-01 DAV: 3 -0.100269064556E+04 0.11604E-02 -0.36518E-03 2176 0.123E-01 0.228E-01 DAV: 4 -0.100269043093E+04 0.21463E-03 -0.29192E-03 2080 0.105E-01 0.732E-02 DAV: 5 -0.100269042651E+04 0.44117E-05 -0.50542E-04 2304 0.490E-02 0.348E-02 DAV: 6 -0.100269044118E+04 -0.14670E-04 -0.12807E-04 2112 0.193E-02 0.198E-02 DAV: 7 -0.100269044871E+04 -0.75231E-05 -0.42043E-06 1536 0.756E-03 207 F= -.10120264E+04 E0= -.10120264E+04 d E =-.148386E-01 trial-energy change: -0.014839 1 .order -0.014950 -0.021732 -0.008167 step: 0.5406(harm= 0.5232) dis= 0.01911 next Energy= -1012.029028 (dE=-0.175E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100268491946E+04 0.55217E-02 -0.40684E+00 1792 0.336E+00 0.538E-01 DAV: 2 -0.100269278762E+04 -0.78682E-02 -0.85941E-02 2112 0.458E-01 0.262E-01 DAV: 3 -0.100269228563E+04 0.50199E-03 -0.15881E-03 2176 0.807E-02 0.150E-01 DAV: 4 -0.100269219538E+04 0.90254E-04 -0.12542E-03 2112 0.694E-02 0.479E-02 DAV: 5 -0.100269220209E+04 -0.67099E-05 -0.21696E-04 2208 0.322E-02 0.233E-02 DAV: 6 -0.100269221740E+04 -0.15310E-04 -0.57174E-05 2080 0.132E-02 0.132E-02 DAV: 7 -0.100269222852E+04 -0.11122E-04 -0.69284E-07 1440 0.535E-03 0.747E-03 DAV: 8 -0.100269224956E+04 -0.21043E-04 -0.25487E-06 1440 0.570E-03 0.265E-03 DAV: 9 -0.100269226154E+04 -0.11975E-04 0.72672E-07 1536 0.297E-03 0.169E-03 DAV: 10 -0.100269227404E+04 -0.12500E-04 0.16464E-06 1408 0.203E-03 0.125E-03 DAV: 11 -0.100269228609E+04 -0.12052E-04 0.18601E-06 1504 0.174E-03 0.985E-04 DAV: 12 -0.100269229785E+04 -0.11759E-04 0.18386E-06 1408 0.188E-03 0.435E-04 DAV: 13 -0.100269230330E+04 -0.54545E-05 0.20683E-06 1536 0.102E-03 208 F= -.10120289E+04 E0= -.10120289E+04 d E =-.173838E-01 curvature: -3.86 expect dE=-0.207E+00 dE for cont linesearch -0.216E-04 trial: gam= 0.85213 g(F)= 0.536E-01 g(S)= 0.000E+00 ort =-0.235E-02 (trialstep = 0.369E+00) search vector abs. value= 0.769E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100268878557E+04 0.35123E-02 -0.95451E+00 1792 0.513E+00 0.762E-01 DAV: 2 -0.100270692908E+04 -0.18144E-01 -0.19831E-01 2080 0.695E-01 0.419E-01 DAV: 3 -0.100270583246E+04 0.10966E-02 -0.33906E-03 2144 0.116E-01 0.239E-01 DAV: 4 -0.100270561848E+04 0.21398E-03 -0.30609E-03 2112 0.106E-01 0.733E-02 DAV: 5 -0.100270561783E+04 0.65161E-06 -0.55038E-04 2400 0.495E-02 0.367E-02 DAV: 6 -0.100270563241E+04 -0.14580E-04 -0.12413E-04 2080 0.193E-02 0.199E-02 DAV: 7 -0.100270564206E+04 -0.96567E-05 -0.49744E-06 1568 0.726E-03 209 F= -.10120433E+04 E0= -.10120433E+04 d E =-.143542E-01 trial-energy change: -0.014354 1 .order -0.014439 -0.019050 -0.009827 step: 0.8174(harm= 0.7629) dis= 0.02309 next Energy= -1012.049091 (dE=-0.202E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100268463680E+04 0.20996E-01 -0.14046E+01 1792 0.622E+00 0.927E-01 DAV: 2 -0.100271137529E+04 -0.26738E-01 -0.29251E-01 2080 0.843E-01 0.508E-01 DAV: 3 -0.100270974542E+04 0.16299E-02 -0.50470E-03 2208 0.141E-01 0.291E-01 DAV: 4 -0.100270942326E+04 0.32216E-03 -0.45225E-03 2080 0.130E-01 0.890E-02 DAV: 5 -0.100270943363E+04 -0.10369E-04 -0.82034E-04 2400 0.602E-02 0.452E-02 DAV: 6 -0.100270946577E+04 -0.32145E-04 -0.18625E-04 2112 0.237E-02 0.245E-02 DAV: 7 -0.100270948959E+04 -0.23813E-04 -0.95002E-06 1696 0.914E-03 0.124E-02 DAV: 8 -0.100270952655E+04 -0.36963E-04 -0.98345E-06 1600 0.834E-03 0.398E-03 DAV: 9 -0.100270954842E+04 -0.21874E-04 -0.15242E-06 1536 0.444E-03 0.273E-03 DAV: 10 -0.100270956673E+04 -0.18310E-04 0.11165E-06 1472 0.254E-03 0.183E-03 DAV: 11 -0.100270959346E+04 -0.26730E-04 0.89061E-07 1472 0.315E-03 0.111E-03 DAV: 12 -0.100270960782E+04 -0.14356E-04 0.12519E-06 1472 0.226E-03 0.766E-04 DAV: 13 -0.100270961861E+04 -0.10790E-04 0.18743E-06 1504 0.162E-03 0.533E-04 DAV: 14 -0.100270962536E+04 -0.67505E-05 0.20745E-06 1504 0.949E-04 210 F= -.10120485E+04 E0= -.10120485E+04 d E =-.195517E-01 curvature: -5.58 expect dE=-0.452E+00 dE for cont linesearch -0.105E-03 trial: gam= 1.46754 g(F)= 0.810E-01 g(S)= 0.000E+00 ort =-0.380E-02 (trialstep = 0.204E+00) search vector abs. value= 0.173E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100271041403E+04 -0.79542E-03 -0.62990E+00 1792 0.418E+00 0.617E-01 DAV: 2 -0.100272240436E+04 -0.11990E-01 -0.13042E-01 2080 0.564E-01 0.314E-01 DAV: 3 -0.100272178019E+04 0.62417E-03 -0.22186E-03 2144 0.929E-02 0.181E-01 DAV: 4 -0.100272167876E+04 0.10142E-03 -0.17073E-03 2080 0.785E-02 0.607E-02 DAV: 5 -0.100272168345E+04 -0.46853E-05 -0.31015E-04 2368 0.384E-02 0.262E-02 DAV: 6 -0.100272169648E+04 -0.13029E-04 -0.66263E-05 2080 0.141E-02 0.146E-02 DAV: 7 -0.100272170398E+04 -0.74994E-05 -0.18049E-06 1440 0.543E-03 211 F= -.10120613E+04 E0= -.10120613E+04 d E =-.128467E-01 trial-energy change: -0.012847 1 .order -0.012852 -0.015424 -0.010280 step: 0.6131(harm= 0.6131) dis= 0.02671 next Energy= -1012.071603 (dE=-0.231E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100268545250E+04 0.36244E-01 -0.25147E+01 1792 0.835E+00 0.123E+00 DAV: 2 -0.100273345538E+04 -0.48003E-01 -0.52186E-01 2016 0.113E+00 0.628E-01 DAV: 3 -0.100273095039E+04 0.25050E-02 -0.89437E-03 2208 0.186E-01 0.362E-01 DAV: 4 -0.100273050876E+04 0.44163E-03 -0.67934E-03 2048 0.157E-01 0.122E-01 DAV: 5 -0.100273053837E+04 -0.29614E-04 -0.12494E-03 2336 0.768E-02 0.528E-02 DAV: 6 -0.100273060068E+04 -0.62309E-04 -0.27946E-04 2080 0.285E-02 0.294E-02 DAV: 7 -0.100273063487E+04 -0.34192E-04 -0.17934E-05 1856 0.113E-02 0.147E-02 DAV: 8 -0.100273068779E+04 -0.52915E-04 -0.15792E-05 1664 0.969E-03 0.488E-03 DAV: 9 -0.100273071861E+04 -0.30820E-04 -0.22281E-06 1536 0.504E-03 0.296E-03 DAV: 10 -0.100273074769E+04 -0.29083E-04 0.18957E-07 1440 0.324E-03 0.199E-03 DAV: 11 -0.100273078290E+04 -0.35206E-04 0.37937E-07 1472 0.351E-03 0.138E-03 DAV: 12 -0.100273080290E+04 -0.20000E-04 0.78643E-07 1504 0.258E-03 0.799E-04 DAV: 13 -0.100273081547E+04 -0.12577E-04 0.17020E-06 1472 0.152E-03 0.672E-04 DAV: 14 -0.100273082486E+04 -0.93867E-05 0.19438E-06 1504 0.980E-04 212 F= -.10120719E+04 E0= -.10120719E+04 d E =-.234424E-01 curvature: -7.01 expect dE=-0.406E+00 dE for cont linesearch -0.541E-05 trial: gam= 0.56817 g(F)= 0.579E-01 g(S)= 0.000E+00 ort = 0.115E-02 (trialstep = 0.286E+00) search vector abs. value= 0.616E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100273474492E+04 -0.39294E-02 -0.46848E+00 1792 0.359E+00 0.621E-01 DAV: 2 -0.100274370802E+04 -0.89631E-02 -0.99052E-02 2112 0.493E-01 0.328E-01 DAV: 3 -0.100274305687E+04 0.65115E-03 -0.18809E-03 2176 0.895E-02 0.189E-01 DAV: 4 -0.100274290766E+04 0.14921E-03 -0.15620E-03 2080 0.794E-02 0.524E-02 DAV: 5 -0.100274290833E+04 -0.66707E-06 -0.29862E-04 2272 0.365E-02 0.281E-02 DAV: 6 -0.100274291342E+04 -0.50868E-05 -0.70791E-05 2144 0.147E-02 213 F= -.10120844E+04 E0= -.10120844E+04 d E =-.124874E-01 trial-energy change: -0.012487 1 .order -0.012615 -0.016754 -0.008476 step: 0.6583(harm= 0.5793) dis= 0.01827 next Energy= -1012.089639 (dE=-0.177E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100273257836E+04 0.10330E-01 -0.79151E+00 1792 0.467E+00 0.810E-01 DAV: 2 -0.100274775832E+04 -0.15180E-01 -0.16747E-01 2112 0.641E-01 0.425E-01 DAV: 3 -0.100274665860E+04 0.10997E-02 -0.31627E-03 2208 0.116E-01 0.245E-01 DAV: 4 -0.100274640413E+04 0.25447E-03 -0.25949E-03 2112 0.103E-01 0.677E-02 DAV: 5 -0.100274641895E+04 -0.14813E-04 -0.51013E-04 2240 0.478E-02 0.366E-02 DAV: 6 -0.100274643967E+04 -0.20728E-04 -0.12373E-04 2080 0.194E-02 0.194E-02 DAV: 7 -0.100274645950E+04 -0.19830E-04 -0.54617E-06 1536 0.931E-03 0.105E-02 DAV: 8 -0.100274649673E+04 -0.37226E-04 -0.80894E-06 1504 0.972E-03 0.412E-03 DAV: 9 -0.100274651917E+04 -0.22437E-04 -0.23664E-06 1504 0.526E-03 0.249E-03 DAV: 10 -0.100274654180E+04 -0.22635E-04 0.67641E-07 1440 0.364E-03 0.184E-03 DAV: 11 -0.100274656760E+04 -0.25800E-04 0.86922E-07 1472 0.386E-03 0.125E-03 DAV: 12 -0.100274659159E+04 -0.23993E-04 0.53152E-07 1440 0.406E-03 0.625E-04 DAV: 13 -0.100274660273E+04 -0.11140E-04 0.10854E-06 1504 0.202E-03 0.961E-04 DAV: 14 -0.100274660494E+04 -0.22060E-05 0.22179E-06 1536 0.700E-04 214 F= -.10120886E+04 E0= -.10120886E+04 d E =-.166547E-01 curvature: -2.83 expect dE=-0.223E+00 dE for cont linesearch -0.241E-03 trial: gam= 1.57484 g(F)= 0.788E-01 g(S)= 0.000E+00 ort =-0.725E-02 (trialstep = 0.140E+00) search vector abs. value= 0.158E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100275040636E+04 -0.38036E-02 -0.27145E+00 1792 0.272E+00 0.388E-01 DAV: 2 -0.100275544899E+04 -0.50426E-02 -0.54703E-02 2048 0.362E-01 0.221E-01 DAV: 3 -0.100275517156E+04 0.27743E-03 -0.86222E-04 2144 0.585E-02 0.132E-01 DAV: 4 -0.100275513205E+04 0.39505E-04 -0.93335E-04 2112 0.582E-02 0.393E-02 DAV: 5 -0.100275512888E+04 0.31700E-05 -0.16120E-04 2272 0.270E-02 0.209E-02 DAV: 6 -0.100275513490E+04 -0.60169E-05 -0.48826E-05 2080 0.122E-02 215 F= -.10120972E+04 E0= -.10120972E+04 d E =-.860401E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.008604 1 .order -0.008584 -0.009446 -0.007721 step: 0.5611(harm= 0.7679) dis= 0.02767 next Energy= -1012.114435 (dE=-0.259E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100272766338E+04 0.27466E-01 -0.24426E+01 1792 0.817E+00 0.117E+00 DAV: 2 -0.100277325591E+04 -0.45593E-01 -0.49307E-01 2080 0.109E+00 0.662E-01 DAV: 3 -0.100277077653E+04 0.24794E-02 -0.77564E-03 2176 0.175E-01 0.397E-01 DAV: 4 -0.100277036489E+04 0.41163E-03 -0.83232E-03 2144 0.174E-01 0.117E-01 DAV: 5 -0.100277034290E+04 0.21991E-04 -0.14703E-03 2272 0.812E-02 0.628E-02 DAV: 6 -0.100277039806E+04 -0.55162E-04 -0.45633E-04 2080 0.365E-02 0.323E-02 DAV: 7 -0.100277042747E+04 -0.29403E-04 -0.29409E-05 2112 0.134E-02 0.179E-02 DAV: 8 -0.100277048290E+04 -0.55431E-04 -0.19317E-05 1920 0.941E-03 0.559E-03 DAV: 9 -0.100277051068E+04 -0.27783E-04 -0.12461E-06 1536 0.416E-03 0.306E-03 DAV: 10 -0.100277054219E+04 -0.31508E-04 0.38776E-07 1472 0.261E-03 0.194E-03 DAV: 11 -0.100277057486E+04 -0.32667E-04 0.94251E-07 1472 0.252E-03 0.127E-03 DAV: 12 -0.100277060403E+04 -0.29173E-04 0.57981E-07 1472 0.257E-03 0.804E-04 DAV: 13 -0.100277062310E+04 -0.19070E-04 0.13093E-06 1472 0.173E-03 0.723E-04 DAV: 14 -0.100277063053E+04 -0.74329E-05 0.20487E-06 1536 0.874E-04 216 F= -.10121128E+04 E0= -.10121128E+04 d E =-.242149E-01 curvature: -8.05 expect dE=-0.565E+00 dE for cont linesearch -0.173E-02 ZBRENT: increasing intervall opt : 1.4027 next Energy= -1012.097522 (dE=-0.894E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100257988528E+04 0.19074E+00 -0.97551E+01 1792 0.163E+01 0.233E+00 DAV: 2 -0.100276359961E+04 -0.18371E+00 -0.19919E+00 2112 0.218E+00 0.133E+00 DAV: 3 -0.100275357160E+04 0.10028E-01 -0.32045E-02 2208 0.352E-01 0.806E-01 DAV: 4 -0.100275165473E+04 0.19169E-02 -0.33141E-02 2144 0.349E-01 0.240E-01 DAV: 5 -0.100275155367E+04 0.10106E-03 -0.58815E-03 2272 0.163E-01 0.126E-01 DAV: 6 -0.100275172429E+04 -0.17063E-03 -0.18262E-03 2080 0.726E-02 0.653E-02 DAV: 7 -0.100275179036E+04 -0.66067E-04 -0.13365E-04 2144 0.275E-02 0.349E-02 DAV: 8 -0.100275192963E+04 -0.13927E-03 -0.85698E-05 2080 0.182E-02 0.117E-02 DAV: 9 -0.100275199691E+04 -0.67280E-04 -0.11698E-05 1728 0.844E-03 0.582E-03 DAV: 10 -0.100275206610E+04 -0.69184E-04 -0.32671E-06 1504 0.439E-03 0.380E-03 DAV: 11 -0.100275214762E+04 -0.81519E-04 -0.23588E-06 1504 0.470E-03 0.224E-03 DAV: 12 -0.100275221309E+04 -0.65475E-04 -0.30193E-06 1536 0.457E-03 0.161E-03 DAV: 13 -0.100275226022E+04 -0.47133E-04 -0.85843E-07 1504 0.313E-03 0.127E-03 DAV: 14 -0.100275227891E+04 -0.18690E-04 0.12268E-06 1536 0.162E-03 0.914E-04 DAV: 15 -0.100275228674E+04 -0.78220E-05 0.20318E-06 1472 0.824E-04 217 F= -.10120942E+04 E0= -.10120942E+04 d E =-.566281E-02 curvature: 71.05 expect dE= 0.204E+02 dE for cont linesearch 0.187E+00 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7481 next Energy= -1012.114516 (dE=-0.259E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100266678873E+04 0.85490E-01 -0.58992E+01 1792 0.127E+01 0.184E+00 DAV: 2 -0.100277947318E+04 -0.11268E+00 -0.12175E+00 2112 0.170E+00 0.104E+00 DAV: 3 -0.100277309907E+04 0.63741E-02 -0.20376E-02 2208 0.282E-01 0.610E-01 DAV: 4 -0.100277208724E+04 0.10118E-02 -0.20342E-02 2112 0.268E-01 0.190E-01 DAV: 5 -0.100277198735E+04 0.99885E-04 -0.34186E-03 2272 0.126E-01 0.958E-02 DAV: 6 -0.100277208442E+04 -0.97068E-04 -0.11383E-03 2112 0.575E-02 0.496E-02 DAV: 7 -0.100277211165E+04 -0.27229E-04 -0.75155E-05 2176 0.208E-02 0.279E-02 DAV: 8 -0.100277218190E+04 -0.70252E-04 -0.46933E-05 2112 0.139E-02 0.906E-03 DAV: 9 -0.100277222209E+04 -0.40194E-04 -0.46747E-06 1568 0.640E-03 0.434E-03 DAV: 10 -0.100277226414E+04 -0.42051E-04 -0.13984E-06 1472 0.384E-03 0.287E-03 DAV: 11 -0.100277230575E+04 -0.41608E-04 0.46664E-07 1440 0.339E-03 0.172E-03 DAV: 12 -0.100277234520E+04 -0.39451E-04 -0.59218E-07 1504 0.361E-03 0.130E-03 DAV: 13 -0.100277236927E+04 -0.24062E-04 0.92333E-07 1504 0.233E-03 0.104E-03 DAV: 14 -0.100277237904E+04 -0.97749E-05 0.19078E-06 1504 0.114E-03 218 F= -.10121145E+04 E0= -.10121145E+04 d E =-.259642E-01 curvature: -0.65 expect dE=-0.603E-01 dE for cont linesearch -0.854E-06 trial: gam= 0.71073 g(F)= 0.922E-01 g(S)= 0.000E+00 ort = 0.144E-02 (trialstep = 0.262E+00) search vector abs. value= 0.894E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100278133615E+04 -0.89669E-02 -0.54913E+00 1792 0.389E+00 0.738E-01 DAV: 2 -0.100279199547E+04 -0.10659E-01 -0.11935E-01 2176 0.544E-01 0.390E-01 DAV: 3 -0.100279126076E+04 0.73470E-03 -0.25292E-03 2144 0.103E-01 0.210E-01 DAV: 4 -0.100279114076E+04 0.12001E-03 -0.15502E-03 2112 0.759E-02 0.605E-02 DAV: 5 -0.100279114220E+04 -0.14397E-05 -0.28736E-04 2208 0.390E-02 0.276E-02 DAV: 6 -0.100279115172E+04 -0.95240E-05 -0.68656E-05 2112 0.153E-02 219 F= -.10121326E+04 E0= -.10121326E+04 d E =-.180325E-01 trial-energy change: -0.018033 1 .order -0.018009 -0.024399 -0.011620 step: 0.4999(harm= 0.4999) dis= 0.02010 next Energy= -1012.137833 (dE=-0.233E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100278904742E+04 0.20948E-02 -0.45414E+00 1792 0.354E+00 0.671E-01 DAV: 2 -0.100279787537E+04 -0.88279E-02 -0.98852E-02 2112 0.495E-01 0.354E-01 DAV: 3 -0.100279727431E+04 0.60106E-03 -0.20964E-03 2208 0.944E-02 0.190E-01 DAV: 4 -0.100279717828E+04 0.96030E-04 -0.12620E-03 2112 0.697E-02 0.546E-02 DAV: 5 -0.100279718664E+04 -0.83659E-05 -0.24459E-04 2144 0.364E-02 0.255E-02 DAV: 6 -0.100279720070E+04 -0.14057E-04 -0.59083E-05 2080 0.146E-02 0.146E-02 DAV: 7 -0.100279721045E+04 -0.97528E-05 -0.22098E-06 1472 0.694E-03 220 F= -.10121379E+04 E0= -.10121379E+04 d E =-.233961E-01 curvature: -2.40 expect dE=-0.144E+00 dE for cont linesearch -0.348E-05 trial: gam= 0.68601 g(F)= 0.600E-01 g(S)= 0.000E+00 ort = 0.114E-02 (trialstep = 0.309E+00) search vector abs. value= 0.482E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100280465260E+04 -0.74519E-02 -0.43721E+00 1792 0.347E+00 0.718E-01 DAV: 2 -0.100281294912E+04 -0.82965E-02 -0.93851E-02 2112 0.481E-01 0.377E-01 DAV: 3 -0.100281229600E+04 0.65313E-03 -0.19700E-03 2208 0.899E-02 0.205E-01 DAV: 4 -0.100281218665E+04 0.10935E-03 -0.15149E-03 2112 0.761E-02 0.514E-02 DAV: 5 -0.100281219069E+04 -0.40480E-05 -0.27583E-04 2272 0.345E-02 0.303E-02 DAV: 6 -0.100281220015E+04 -0.94541E-05 -0.69490E-05 2112 0.147E-02 221 F= -.10121522E+04 E0= -.10121522E+04 d E =-.142732E-01 trial-energy change: -0.014273 1 .order -0.014293 -0.018797 -0.009788 step: 0.6456(harm= 0.6456) dis= 0.02155 next Energy= -1012.157547 (dE=-0.196E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100280944644E+04 0.27442E-02 -0.51581E+00 1792 0.377E+00 0.784E-01 DAV: 2 -0.100281925747E+04 -0.98110E-02 -0.11065E-01 2112 0.521E-01 0.409E-01 DAV: 3 -0.100281848500E+04 0.77247E-03 -0.23042E-03 2208 0.978E-02 0.223E-01 DAV: 4 -0.100281834920E+04 0.13580E-03 -0.17605E-03 2112 0.830E-02 0.554E-02 DAV: 5 -0.100281835718E+04 -0.79806E-05 -0.33452E-04 2272 0.380E-02 0.333E-02 DAV: 6 -0.100281837149E+04 -0.14310E-04 -0.81241E-05 2080 0.160E-02 0.170E-02 DAV: 7 -0.100281838492E+04 -0.13430E-04 -0.27848E-06 1504 0.758E-03 0.949E-03 DAV: 8 -0.100281840897E+04 -0.24052E-04 -0.57413E-06 1536 0.749E-03 0.391E-03 DAV: 9 -0.100281842581E+04 -0.16843E-04 -0.34429E-07 1472 0.432E-03 0.180E-03 DAV: 10 -0.100281843981E+04 -0.13996E-04 0.13678E-06 1472 0.285E-03 0.157E-03 DAV: 11 -0.100281845263E+04 -0.12817E-04 0.17380E-06 1472 0.245E-03 0.103E-03 DAV: 12 -0.100281846893E+04 -0.16300E-04 0.15465E-06 1408 0.319E-03 0.530E-04 DAV: 13 -0.100281847501E+04 -0.60785E-05 0.16278E-06 1504 0.160E-03 222 F= -.10121577E+04 E0= -.10121577E+04 d E =-.197538E-01 curvature: -2.56 expect dE=-0.176E+00 dE for cont linesearch -0.538E-06 trial: gam= 1.15517 g(F)= 0.685E-01 g(S)= 0.000E+00 ort = 0.318E-03 (trialstep = 0.255E+00) search vector abs. value= 0.713E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100282744885E+04 -0.89799E-02 -0.38464E+00 1792 0.324E+00 0.508E-01 DAV: 2 -0.100283454687E+04 -0.70980E-02 -0.78116E-02 2112 0.434E-01 0.253E-01 DAV: 3 -0.100283412444E+04 0.42243E-03 -0.14632E-03 2208 0.766E-02 0.147E-01 DAV: 4 -0.100283405859E+04 0.65851E-04 -0.12077E-03 2144 0.663E-02 0.474E-02 DAV: 5 -0.100283405895E+04 -0.36221E-06 -0.20675E-04 2240 0.315E-02 0.235E-02 DAV: 6 -0.100283406766E+04 -0.87029E-05 -0.57267E-05 2112 0.133E-02 223 F= -.10121727E+04 E0= -.10121727E+04 d E =-.150308E-01 trial-energy change: -0.015031 1 .order -0.015014 -0.017544 -0.012485 step: 0.8839(harm= 0.8839) dis= 0.03933 next Energy= -1012.188111 (dE=-0.304E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100281087039E+04 0.23189E-01 -0.23419E+01 1792 0.800E+00 0.126E+00 DAV: 2 -0.100285421414E+04 -0.43344E-01 -0.47570E-01 2112 0.107E+00 0.625E-01 DAV: 3 -0.100285166494E+04 0.25492E-02 -0.89744E-03 2176 0.189E-01 0.363E-01 DAV: 4 -0.100285122862E+04 0.43632E-03 -0.72843E-03 2144 0.163E-01 0.117E-01 DAV: 5 -0.100285123802E+04 -0.94027E-05 -0.12781E-03 2240 0.781E-02 0.582E-02 DAV: 6 -0.100285129566E+04 -0.57636E-04 -0.35924E-04 2080 0.329E-02 0.337E-02 DAV: 7 -0.100285132345E+04 -0.27788E-04 -0.20107E-05 1984 0.123E-02 0.202E-02 DAV: 8 -0.100285137773E+04 -0.54281E-04 -0.18946E-05 1920 0.110E-02 0.601E-03 DAV: 9 -0.100285140721E+04 -0.29484E-04 -0.33601E-06 1504 0.585E-03 0.329E-03 DAV: 10 -0.100285143603E+04 -0.28820E-04 -0.10758E-07 1408 0.381E-03 0.240E-03 DAV: 11 -0.100285146598E+04 -0.29950E-04 0.57754E-07 1440 0.371E-03 0.150E-03 DAV: 12 -0.100285149260E+04 -0.26617E-04 -0.14390E-07 1472 0.388E-03 0.946E-04 DAV: 13 -0.100285150488E+04 -0.12282E-04 0.95914E-07 1472 0.221E-03 0.937E-04 DAV: 14 -0.100285150791E+04 -0.30279E-05 0.20934E-06 1536 0.893E-04 224 F= -.10121887E+04 E0= -.10121887E+04 d E =-.310308E-01 curvature: -4.58 expect dE=-0.480E+00 dE for cont linesearch -0.377E-05 trial: gam= 1.50573 g(F)= 0.105E+00 g(S)= 0.000E+00 ort = 0.766E-03 (trialstep = 0.157E+00) search vector abs. value= 0.172E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100286037545E+04 -0.88706E-02 -0.35014E+00 1792 0.309E+00 0.528E-01 DAV: 2 -0.100286693767E+04 -0.65622E-02 -0.72145E-02 2048 0.418E-01 0.290E-01 DAV: 3 -0.100286654198E+04 0.39569E-03 -0.13035E-03 2208 0.727E-02 0.164E-01 DAV: 4 -0.100286648873E+04 0.53248E-04 -0.11079E-03 2080 0.629E-02 0.471E-02 DAV: 5 -0.100286648946E+04 -0.72370E-06 -0.19253E-04 2176 0.304E-02 0.228E-02 DAV: 6 -0.100286649775E+04 -0.82919E-05 -0.54221E-05 2112 0.130E-02 225 F= -.10122033E+04 E0= -.10122033E+04 d E =-.145358E-01 trial-energy change: -0.014536 1 .order -0.014512 -0.016702 -0.012321 step: 0.6003(harm= 0.6003) dis= 0.04186 next Energy= -1012.220557 (dE=-0.318E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100283781124E+04 0.28678E-01 -0.27664E+01 1792 0.869E+00 0.148E+00 DAV: 2 -0.100288969370E+04 -0.51882E-01 -0.56884E-01 2112 0.117E+00 0.813E-01 DAV: 3 -0.100288661313E+04 0.30806E-02 -0.10254E-02 2240 0.204E-01 0.462E-01 DAV: 4 -0.100288613694E+04 0.47619E-03 -0.85978E-03 2112 0.176E-01 0.132E-01 DAV: 5 -0.100288615028E+04 -0.13341E-04 -0.15438E-03 2240 0.855E-02 0.637E-02 DAV: 6 -0.100288621335E+04 -0.63069E-04 -0.41406E-04 2112 0.353E-02 0.338E-02 DAV: 7 -0.100288624547E+04 -0.32127E-04 -0.27068E-05 2080 0.141E-02 0.179E-02 DAV: 8 -0.100288629996E+04 -0.54486E-04 -0.21595E-05 1920 0.114E-02 0.640E-03 DAV: 9 -0.100288632649E+04 -0.26532E-04 -0.32434E-06 1536 0.538E-03 0.387E-03 DAV: 10 -0.100288635680E+04 -0.30306E-04 -0.37236E-07 1504 0.398E-03 0.230E-03 DAV: 11 -0.100288638821E+04 -0.31414E-04 0.24233E-07 1472 0.433E-03 0.163E-03 DAV: 12 -0.100288641287E+04 -0.24657E-04 -0.25294E-07 1536 0.412E-03 0.862E-04 DAV: 13 -0.100288642540E+04 -0.12534E-04 0.10479E-06 1472 0.222E-03 0.109E-03 DAV: 14 -0.100288642904E+04 -0.36363E-05 0.21537E-06 1536 0.819E-04 226 F= -.10122219E+04 E0= -.10122219E+04 d E =-.331424E-01 curvature: -4.88 expect dE=-0.424E+00 dE for cont linesearch -0.110E-03 trial: gam= 0.74791 g(F)= 0.870E-01 g(S)= 0.000E+00 ort = 0.623E-02 (trialstep = 0.246E+00) search vector abs. value= 0.106E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100289582798E+04 -0.94026E-02 -0.54928E+00 1792 0.388E+00 0.581E-01 DAV: 2 -0.100290605937E+04 -0.10231E-01 -0.11234E-01 2112 0.522E-01 0.314E-01 DAV: 3 -0.100290541190E+04 0.64747E-03 -0.20837E-03 2144 0.922E-02 0.181E-01 DAV: 4 -0.100290526974E+04 0.14217E-03 -0.15806E-03 2080 0.784E-02 0.523E-02 DAV: 5 -0.100290528199E+04 -0.12251E-04 -0.28156E-04 2304 0.354E-02 0.275E-02 DAV: 6 -0.100290529042E+04 -0.84366E-05 -0.66006E-05 2112 0.146E-02 227 F= -.10122401E+04 E0= -.10122401E+04 d E =-.182699E-01 trial-energy change: -0.018270 1 .order -0.018258 -0.022547 -0.013968 step: 0.6466(harm= 0.6466) dis= 0.03627 next Energy= -1012.251493 (dE=-0.296E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100289268610E+04 0.12596E-01 -0.14558E+01 1792 0.631E+00 0.947E-01 DAV: 2 -0.100291983193E+04 -0.27146E-01 -0.29736E-01 2112 0.851E-01 0.511E-01 DAV: 3 -0.100291813131E+04 0.17006E-02 -0.54860E-03 2208 0.150E-01 0.293E-01 DAV: 4 -0.100291774873E+04 0.38258E-03 -0.41193E-03 2112 0.127E-01 0.844E-02 DAV: 5 -0.100291779146E+04 -0.42726E-04 -0.75578E-04 2240 0.579E-02 0.449E-02 DAV: 6 -0.100291782062E+04 -0.29162E-04 -0.17727E-04 2080 0.239E-02 0.250E-02 DAV: 7 -0.100291784279E+04 -0.22167E-04 -0.10087E-05 1600 0.108E-02 0.134E-02 DAV: 8 -0.100291788323E+04 -0.40438E-04 -0.15308E-05 1696 0.113E-02 0.482E-03 DAV: 9 -0.100291790556E+04 -0.22333E-04 -0.37662E-06 1504 0.599E-03 0.292E-03 DAV: 10 -0.100291792702E+04 -0.21457E-04 0.24763E-07 1440 0.393E-03 0.230E-03 DAV: 11 -0.100291794925E+04 -0.22236E-04 0.94500E-07 1504 0.378E-03 0.132E-03 DAV: 12 -0.100291797137E+04 -0.22122E-04 0.45810E-07 1440 0.414E-03 0.842E-04 DAV: 13 -0.100291798178E+04 -0.10401E-04 0.10025E-06 1504 0.220E-03 0.923E-04 DAV: 14 -0.100291798519E+04 -0.34097E-05 0.21565E-06 1536 0.852E-04 228 F= -.10122518E+04 E0= -.10122518E+04 d E =-.299805E-01 curvature: -3.74 expect dE=-0.323E+00 dE for cont linesearch -0.189E-05 trial: gam= 1.10431 g(F)= 0.864E-01 g(S)= 0.000E+00 ort = 0.732E-03 (trialstep = 0.250E+00) search vector abs. value= 0.138E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100292577408E+04 -0.77923E-02 -0.68530E+00 1792 0.433E+00 0.648E-01 DAV: 2 -0.100293830753E+04 -0.12533E-01 -0.13576E-01 2144 0.573E-01 0.352E-01 DAV: 3 -0.100293760586E+04 0.70167E-03 -0.22954E-03 2208 0.962E-02 0.205E-01 DAV: 4 -0.100293750003E+04 0.10583E-03 -0.21140E-03 2112 0.885E-02 0.578E-02 DAV: 5 -0.100293750314E+04 -0.31160E-05 -0.36626E-04 2208 0.407E-02 0.327E-02 DAV: 6 -0.100293751731E+04 -0.14166E-04 -0.11492E-04 2080 0.188E-02 0.188E-02 DAV: 7 -0.100293752379E+04 -0.64830E-05 -0.48611E-06 1472 0.730E-03 229 F= -.10122701E+04 E0= -.10122701E+04 d E =-.182827E-01 trial-energy change: -0.018283 1 .order -0.018264 -0.021846 -0.014682 step: 0.7636(harm= 0.7636) dis= 0.05027 next Energy= -1012.285155 (dE=-0.333E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100290479019E+04 0.32727E-01 -0.28782E+01 1792 0.887E+00 0.133E+00 DAV: 2 -0.100295731858E+04 -0.52528E-01 -0.56895E-01 2144 0.118E+00 0.719E-01 DAV: 3 -0.100295436560E+04 0.29530E-02 -0.97349E-03 2208 0.198E-01 0.419E-01 DAV: 4 -0.100295388378E+04 0.48182E-03 -0.86700E-03 2144 0.180E-01 0.117E-01 DAV: 5 -0.100295391044E+04 -0.26663E-04 -0.15290E-03 2144 0.831E-02 0.660E-02 DAV: 6 -0.100295397049E+04 -0.60047E-04 -0.47195E-04 2144 0.379E-02 0.388E-02 DAV: 7 -0.100295399506E+04 -0.24571E-04 -0.33174E-05 2080 0.151E-02 0.234E-02 DAV: 8 -0.100295404969E+04 -0.54627E-04 -0.22402E-05 1952 0.121E-02 0.753E-03 DAV: 9 -0.100295407958E+04 -0.29897E-04 -0.41667E-06 1536 0.628E-03 0.382E-03 DAV: 10 -0.100295411024E+04 -0.30660E-04 -0.34463E-07 1504 0.468E-03 0.239E-03 DAV: 11 -0.100295413987E+04 -0.29623E-04 0.26471E-07 1536 0.454E-03 0.150E-03 DAV: 12 -0.100295416423E+04 -0.24361E-04 0.13853E-07 1440 0.425E-03 0.824E-04 DAV: 13 -0.100295417759E+04 -0.13361E-04 0.73262E-07 1504 0.263E-03 0.984E-04 DAV: 14 -0.100295418040E+04 -0.28089E-05 0.20437E-06 1568 0.997E-04 230 F= -.10122842E+04 E0= -.10122842E+04 d E =-.323392E-01 curvature: -6.04 expect dE=-0.590E+00 dE for cont linesearch -0.109E-03 trial: gam= 1.09354 g(F)= 0.976E-01 g(S)= 0.000E+00 ort =-0.499E-02 (trialstep = 0.280E+00) search vector abs. value= 0.174E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100295598740E+04 -0.18098E-02 -0.10305E+01 1792 0.530E+00 0.878E-01 DAV: 2 -0.100297548109E+04 -0.19494E-01 -0.20923E-01 2080 0.711E-01 0.441E-01 DAV: 3 -0.100297434442E+04 0.11367E-02 -0.38300E-03 2144 0.127E-01 0.246E-01 DAV: 4 -0.100297421606E+04 0.12836E-03 -0.27848E-03 2144 0.988E-02 0.726E-02 DAV: 5 -0.100297423684E+04 -0.20775E-04 -0.47809E-04 2176 0.482E-02 0.334E-02 DAV: 6 -0.100297426415E+04 -0.27313E-04 -0.10810E-04 2144 0.178E-02 0.188E-02 DAV: 7 -0.100297427947E+04 -0.15316E-04 -0.52394E-06 1504 0.742E-03 0.101E-02 DAV: 8 -0.100297430627E+04 -0.26805E-04 -0.86600E-06 1536 0.658E-03 0.427E-03 DAV: 9 -0.100297431835E+04 -0.12072E-04 0.27403E-07 1536 0.364E-03 0.207E-03 DAV: 10 -0.100297433063E+04 -0.12289E-04 0.90592E-07 1472 0.239E-03 0.151E-03 DAV: 11 -0.100297434190E+04 -0.11267E-04 0.18417E-06 1472 0.164E-03 0.963E-04 DAV: 12 -0.100297435266E+04 -0.10761E-04 0.17537E-06 1472 0.158E-03 0.585E-04 DAV: 13 -0.100297435748E+04 -0.48221E-05 0.21399E-06 1504 0.962E-04 231 F= -.10123027E+04 E0= -.10123027E+04 d E =-.184831E-01 trial-energy change: -0.018483 1 .order -0.018450 -0.025857 -0.011042 step: 0.4895(harm= 0.4895) dis= 0.03481 next Energy= -1012.306749 (dE=-0.226E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100296971426E+04 0.46384E-02 -0.57189E+00 1792 0.395E+00 0.655E-01 DAV: 2 -0.100298052498E+04 -0.10811E-01 -0.11621E-01 2048 0.530E-01 0.329E-01 DAV: 3 -0.100297989030E+04 0.63468E-03 -0.21345E-03 2144 0.949E-02 0.184E-01 DAV: 4 -0.100297982196E+04 0.68344E-04 -0.15605E-03 2176 0.740E-02 0.544E-02 DAV: 5 -0.100297983325E+04 -0.11290E-04 -0.26763E-04 2144 0.362E-02 0.251E-02 DAV: 6 -0.100297984948E+04 -0.16234E-04 -0.60455E-05 2080 0.134E-02 0.140E-02 DAV: 7 -0.100297985920E+04 -0.97153E-05 -0.18227E-06 1472 0.553E-03 232 F= -.10123069E+04 E0= -.10123069E+04 d E =-.227192E-01 curvature: -4.62 expect dE=-0.293E+00 dE for cont linesearch -0.864E-05 trial: gam= 0.51292 g(F)= 0.636E-01 g(S)= 0.000E+00 ort = 0.180E-02 (trialstep = 0.322E+00) search vector abs. value= 0.523E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100298903691E+04 -0.91874E-02 -0.43207E+00 1792 0.343E+00 0.660E-01 DAV: 2 -0.100299712631E+04 -0.80894E-02 -0.90671E-02 2112 0.469E-01 0.324E-01 DAV: 3 -0.100299659564E+04 0.53068E-03 -0.18768E-03 2208 0.832E-02 0.182E-01 DAV: 4 -0.100299651021E+04 0.85431E-04 -0.13932E-03 2112 0.704E-02 0.512E-02 DAV: 5 -0.100299652319E+04 -0.12987E-04 -0.22711E-04 2144 0.317E-02 0.284E-02 DAV: 6 -0.100299653908E+04 -0.15885E-04 -0.67779E-05 2144 0.146E-02 0.161E-02 DAV: 7 -0.100299655002E+04 -0.10944E-04 -0.20423E-06 1472 0.573E-03 0.951E-03 DAV: 8 -0.100299656895E+04 -0.18926E-04 -0.34897E-06 1504 0.501E-03 0.318E-03 DAV: 9 -0.100299657874E+04 -0.97950E-05 0.10907E-06 1536 0.266E-03 233 F= -.10123233E+04 E0= -.10123233E+04 d E =-.163504E-01 trial-energy change: -0.016350 1 .order -0.016374 -0.020781 -0.011967 step: 0.7599(harm= 0.7599) dis= 0.02987 next Energy= -1012.331401 (dE=-0.245E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100299119147E+04 0.53775E-02 -0.79561E+00 1792 0.466E+00 0.893E-01 DAV: 2 -0.100300606534E+04 -0.14874E-01 -0.16630E-01 2112 0.636E-01 0.439E-01 DAV: 3 -0.100300508234E+04 0.98300E-03 -0.34138E-03 2208 0.112E-01 0.248E-01 DAV: 4 -0.100300490270E+04 0.17964E-03 -0.25641E-03 2112 0.955E-02 0.693E-02 DAV: 5 -0.100300491795E+04 -0.15249E-04 -0.42323E-04 2144 0.433E-02 0.384E-02 DAV: 6 -0.100300493972E+04 -0.21772E-04 -0.12644E-04 2048 0.197E-02 0.219E-02 DAV: 7 -0.100300495425E+04 -0.14530E-04 -0.60501E-06 1472 0.778E-03 0.129E-02 DAV: 8 -0.100300498122E+04 -0.26965E-04 -0.74566E-06 1472 0.650E-03 0.423E-03 DAV: 9 -0.100300499524E+04 -0.14018E-04 0.22949E-07 1536 0.338E-03 0.185E-03 DAV: 10 -0.100300500849E+04 -0.13253E-04 0.13732E-06 1440 0.202E-03 0.155E-03 DAV: 11 -0.100300502027E+04 -0.11783E-04 0.19401E-06 1536 0.157E-03 0.907E-04 DAV: 12 -0.100300503416E+04 -0.13890E-04 0.15694E-06 1408 0.192E-03 0.686E-04 DAV: 13 -0.100300503842E+04 -0.42593E-05 0.21145E-06 1536 0.987E-04 234 F= -.10123312E+04 E0= -.10123312E+04 d E =-.243220E-01 curvature: -3.08 expect dE=-0.244E+00 dE for cont linesearch -0.564E-06 trial: gam= 1.34657 g(F)= 0.791E-01 g(S)= 0.000E+00 ort =-0.309E-03 (trialstep = 0.209E+00) search vector abs. value= 0.103E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100301342251E+04 -0.83883E-02 -0.33603E+00 1792 0.303E+00 0.586E-01 DAV: 2 -0.100301957212E+04 -0.61496E-02 -0.69030E-02 2048 0.410E-01 0.261E-01 DAV: 3 -0.100301921162E+04 0.36050E-03 -0.14359E-03 2176 0.726E-02 0.147E-01 DAV: 4 -0.100301916556E+04 0.46056E-04 -0.98416E-04 2112 0.573E-02 0.482E-02 DAV: 5 -0.100301916974E+04 -0.41822E-05 -0.14922E-04 2208 0.275E-02 0.232E-02 DAV: 6 -0.100301917923E+04 -0.94902E-05 -0.46396E-05 2144 0.124E-02 235 F= -.10123449E+04 E0= -.10123449E+04 d E =-.137236E-01 trial-energy change: -0.013724 1 .order -0.013702 -0.016427 -0.010977 step: 0.6293(harm= 0.6293) dis= 0.03516 next Energy= -1012.355984 (dE=-0.248E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100300728820E+04 0.11882E-01 -0.13634E+01 1792 0.611E+00 0.118E+00 DAV: 2 -0.100303228815E+04 -0.25000E-01 -0.27963E-01 2144 0.827E-01 0.525E-01 DAV: 3 -0.100303084415E+04 0.14440E-02 -0.58097E-03 2208 0.146E-01 0.298E-01 DAV: 4 -0.100303064273E+04 0.20141E-03 -0.39203E-03 2144 0.115E-01 0.972E-02 DAV: 5 -0.100303066536E+04 -0.22630E-04 -0.61009E-04 2208 0.554E-02 0.469E-02 DAV: 6 -0.100303070771E+04 -0.42345E-04 -0.19151E-04 2112 0.248E-02 0.300E-02 DAV: 7 -0.100303072689E+04 -0.19177E-04 -0.10108E-05 1696 0.928E-03 0.191E-02 DAV: 8 -0.100303076779E+04 -0.40904E-04 -0.14431E-05 1696 0.981E-03 0.533E-03 DAV: 9 -0.100303078738E+04 -0.19590E-04 -0.21575E-06 1536 0.533E-03 0.267E-03 DAV: 10 -0.100303080206E+04 -0.14684E-04 0.73502E-07 1408 0.290E-03 0.205E-03 DAV: 11 -0.100303082114E+04 -0.19079E-04 0.15290E-06 1408 0.282E-03 0.110E-03 DAV: 12 -0.100303083918E+04 -0.18037E-04 0.93674E-07 1376 0.337E-03 0.810E-04 DAV: 13 -0.100303084835E+04 -0.91744E-05 0.12279E-06 1472 0.239E-03 236 F= -.10123558E+04 E0= -.10123558E+04 d E =-.246007E-01 curvature: -4.10 expect dE=-0.303E+00 dE for cont linesearch -0.125E-04 trial: gam= 0.88452 g(F)= 0.737E-01 g(S)= 0.000E+00 ort =-0.177E-02 (trialstep = 0.293E+00) search vector abs. value= 0.873E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100303820094E+04 -0.73618E-02 -0.55699E+00 1792 0.388E+00 0.628E-01 DAV: 2 -0.100304852378E+04 -0.10323E-01 -0.11380E-01 2080 0.523E-01 0.342E-01 DAV: 3 -0.100304788938E+04 0.63440E-03 -0.22280E-03 2176 0.937E-02 0.194E-01 DAV: 4 -0.100304779461E+04 0.94775E-04 -0.16344E-03 2112 0.743E-02 0.591E-02 DAV: 5 -0.100304780411E+04 -0.95027E-05 -0.27359E-04 2240 0.371E-02 0.258E-02 DAV: 6 -0.100304781896E+04 -0.14847E-04 -0.65804E-05 2112 0.143E-02 0.158E-02 DAV: 7 -0.100304782851E+04 -0.95577E-05 -0.25707E-06 1536 0.599E-03 237 F= -.10123722E+04 E0= -.10123722E+04 d E =-.163654E-01 trial-energy change: -0.016365 1 .order -0.016445 -0.021135 -0.011755 step: 0.7116(harm= 0.6599) dis= 0.03531 next Energy= -1012.380362 (dE=-0.245E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100303635391E+04 0.11465E-01 -0.11378E+01 1792 0.555E+00 0.899E-01 DAV: 2 -0.100305740634E+04 -0.21052E-01 -0.23208E-01 2112 0.747E-01 0.489E-01 DAV: 3 -0.100305610254E+04 0.13038E-02 -0.45464E-03 2176 0.134E-01 0.276E-01 DAV: 4 -0.100305590388E+04 0.19867E-03 -0.33263E-03 2112 0.106E-01 0.842E-02 DAV: 5 -0.100305593132E+04 -0.27444E-04 -0.56196E-04 2176 0.532E-02 0.371E-02 DAV: 6 -0.100305596731E+04 -0.35991E-04 -0.14043E-04 2144 0.208E-02 0.228E-02 DAV: 7 -0.100305599092E+04 -0.23612E-04 -0.87279E-06 1664 0.898E-03 0.115E-02 DAV: 8 -0.100305602753E+04 -0.36611E-04 -0.93912E-06 1536 0.857E-03 0.396E-03 DAV: 9 -0.100305604707E+04 -0.19530E-04 -0.13545E-06 1536 0.487E-03 0.237E-03 DAV: 10 -0.100305606340E+04 -0.16332E-04 0.10494E-06 1408 0.295E-03 0.166E-03 DAV: 11 -0.100305608250E+04 -0.19107E-04 0.14047E-06 1408 0.315E-03 0.904E-04 DAV: 12 -0.100305609694E+04 -0.14437E-04 0.11880E-06 1440 0.301E-03 0.591E-04 DAV: 13 -0.100305610448E+04 -0.75353E-05 0.16012E-06 1472 0.185E-03 238 F= -.10123796E+04 E0= -.10123796E+04 d E =-.237978E-01 curvature: -3.91 expect dE=-0.327E+00 dE for cont linesearch -0.988E-04 trial: gam= 1.14549 g(F)= 0.834E-01 g(S)= 0.000E+00 ort =-0.470E-02 (trialstep = 0.270E+00) search vector abs. value= 0.122E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100306210589E+04 -0.60090E-02 -0.65604E+00 1792 0.420E+00 0.665E-01 DAV: 2 -0.100307422837E+04 -0.12122E-01 -0.13091E-01 2112 0.557E-01 0.354E-01 DAV: 3 -0.100307356283E+04 0.66554E-03 -0.22546E-03 2144 0.928E-02 0.203E-01 DAV: 4 -0.100307348188E+04 0.80943E-04 -0.20659E-03 2144 0.859E-02 0.556E-02 DAV: 5 -0.100307348320E+04 -0.13171E-05 -0.35473E-04 2208 0.389E-02 0.319E-02 DAV: 6 -0.100307349662E+04 -0.13423E-04 -0.11318E-04 2144 0.181E-02 0.173E-02 DAV: 7 -0.100307350570E+04 -0.90724E-05 -0.52003E-06 1632 0.741E-03 239 F= -.10123968E+04 E0= -.10123968E+04 d E =-.171725E-01 trial-energy change: -0.017173 1 .order -0.017178 -0.021069 -0.013287 step: 0.7308(harm= 0.7308) dis= 0.04581 next Energy= -1012.408145 (dE=-0.285E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100305159949E+04 0.21897E-01 -0.19108E+01 1792 0.717E+00 0.114E+00 DAV: 2 -0.100308680154E+04 -0.35202E-01 -0.37985E-01 2144 0.949E-01 0.603E-01 DAV: 3 -0.100308484981E+04 0.19517E-02 -0.66097E-03 2176 0.159E-01 0.344E-01 DAV: 4 -0.100308459286E+04 0.25695E-03 -0.58945E-03 2144 0.146E-01 0.941E-02 DAV: 5 -0.100308461248E+04 -0.19622E-04 -0.10228E-03 2176 0.660E-02 0.542E-02 DAV: 6 -0.100308465822E+04 -0.45738E-04 -0.32224E-04 2144 0.303E-02 0.297E-02 DAV: 7 -0.100308468891E+04 -0.30688E-04 -0.22471E-05 2048 0.127E-02 0.159E-02 DAV: 8 -0.100308474035E+04 -0.51443E-04 -0.12749E-05 1824 0.911E-03 0.529E-03 DAV: 9 -0.100308477016E+04 -0.29812E-04 -0.16312E-06 1472 0.455E-03 0.306E-03 DAV: 10 -0.100308480193E+04 -0.31761E-04 0.39104E-07 1472 0.342E-03 0.187E-03 DAV: 11 -0.100308483074E+04 -0.28812E-04 0.65264E-07 1440 0.343E-03 0.117E-03 DAV: 12 -0.100308485310E+04 -0.22360E-04 0.55131E-07 1472 0.314E-03 0.635E-04 DAV: 13 -0.100308486291E+04 -0.98122E-05 0.16172E-06 1504 0.168E-03 240 F= -.10124078E+04 E0= -.10124078E+04 d E =-.281787E-01 curvature: -5.71 expect dE=-0.578E+00 dE for cont linesearch -0.729E-05 trial: gam= 1.09795 g(F)= 0.101E+00 g(S)= 0.000E+00 ort =-0.125E-02 (trialstep = 0.281E+00) search vector abs. value= 0.157E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100308897405E+04 -0.41210E-02 -0.95367E+00 1792 0.508E+00 0.822E-01 DAV: 2 -0.100310678075E+04 -0.17807E-01 -0.19456E-01 2144 0.684E-01 0.416E-01 DAV: 3 -0.100310573833E+04 0.10424E-02 -0.37077E-03 2176 0.121E-01 0.239E-01 DAV: 4 -0.100310554615E+04 0.19217E-03 -0.27552E-03 2112 0.998E-02 0.723E-02 DAV: 5 -0.100310555300E+04 -0.68420E-05 -0.48152E-04 2208 0.474E-02 0.364E-02 DAV: 6 -0.100310557420E+04 -0.21199E-04 -0.13113E-04 2176 0.199E-02 0.211E-02 DAV: 7 -0.100310558720E+04 -0.13006E-04 -0.63805E-06 1664 0.831E-03 0.119E-02 DAV: 8 -0.100310561338E+04 -0.26180E-04 -0.95940E-06 1504 0.787E-03 0.409E-03 DAV: 9 -0.100310562751E+04 -0.14124E-04 -0.71493E-07 1536 0.406E-03 0.254E-03 DAV: 10 -0.100310564106E+04 -0.13553E-04 0.10641E-06 1440 0.251E-03 0.171E-03 DAV: 11 -0.100310565534E+04 -0.14279E-04 0.16560E-06 1504 0.208E-03 0.108E-03 DAV: 12 -0.100310567105E+04 -0.15707E-04 0.14090E-06 1408 0.239E-03 0.607E-04 DAV: 13 -0.100310567854E+04 -0.74996E-05 0.18285E-06 1504 0.135E-03 241 F= -.10124284E+04 E0= -.10124284E+04 d E =-.206316E-01 trial-energy change: -0.020632 1 .order -0.020709 -0.028139 -0.013280 step: 0.5495(harm= 0.5331) dis= 0.03634 next Energy= -1012.434689 (dE=-0.269E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100309660973E+04 0.90613E-02 -0.86351E+00 1792 0.484E+00 0.783E-01 DAV: 2 -0.100311270837E+04 -0.16099E-01 -0.17603E-01 2112 0.651E-01 0.396E-01 DAV: 3 -0.100311175452E+04 0.95385E-03 -0.33642E-03 2176 0.115E-01 0.227E-01 DAV: 4 -0.100311157805E+04 0.17647E-03 -0.25062E-03 2112 0.951E-02 0.687E-02 DAV: 5 -0.100311158293E+04 -0.48840E-05 -0.43606E-04 2176 0.453E-02 0.346E-02 DAV: 6 -0.100311160233E+04 -0.19399E-04 -0.12274E-04 2112 0.192E-02 0.201E-02 DAV: 7 -0.100311161406E+04 -0.11730E-04 -0.59112E-06 1600 0.802E-03 0.115E-02 DAV: 8 -0.100311163838E+04 -0.24321E-04 -0.86727E-06 1536 0.754E-03 0.401E-03 DAV: 9 -0.100311165153E+04 -0.13148E-04 -0.44635E-07 1504 0.391E-03 0.246E-03 DAV: 10 -0.100311166433E+04 -0.12805E-04 0.11239E-06 1472 0.246E-03 0.167E-03 DAV: 11 -0.100311167789E+04 -0.13554E-04 0.17185E-06 1472 0.200E-03 0.105E-03 DAV: 12 -0.100311169321E+04 -0.15322E-04 0.14520E-06 1376 0.232E-03 0.607E-04 DAV: 13 -0.100311170023E+04 -0.70256E-05 0.18710E-06 1504 0.130E-03 242 F= -.10124343E+04 E0= -.10124343E+04 d E =-.265055E-01 curvature: -4.16 expect dE=-0.238E+00 dE for cont linesearch -0.331E-04 trial: gam= 0.58409 g(F)= 0.572E-01 g(S)= 0.000E+00 ort =-0.353E-02 (trialstep = 0.335E+00) search vector abs. value= 0.588E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100311449826E+04 -0.28051E-02 -0.55463E+00 1792 0.388E+00 0.709E-01 DAV: 2 -0.100312507606E+04 -0.10578E-01 -0.11749E-01 2144 0.534E-01 0.398E-01 DAV: 3 -0.100312434552E+04 0.73053E-03 -0.24144E-03 2208 0.970E-02 0.227E-01 DAV: 4 -0.100312419520E+04 0.15032E-03 -0.18144E-03 2048 0.822E-02 0.593E-02 DAV: 5 -0.100312420343E+04 -0.82343E-05 -0.33233E-04 2208 0.385E-02 0.321E-02 DAV: 6 -0.100312421284E+04 -0.94044E-05 -0.86871E-05 2080 0.165E-02 243 F= -.10124470E+04 E0= -.10124470E+04 d E =-.126444E-01 trial-energy change: -0.012644 1 .order -0.012676 -0.018485 -0.006867 step: 0.5332(harm= 0.5332) dis= 0.02109 next Energy= -1012.449014 (dE=-0.147E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100312277122E+04 0.14322E-02 -0.19383E+00 1792 0.230E+00 0.422E-01 DAV: 2 -0.100312649088E+04 -0.37197E-02 -0.41244E-02 2080 0.316E-01 0.233E-01 DAV: 3 -0.100312624383E+04 0.24706E-03 -0.83906E-04 2240 0.577E-02 0.132E-01 DAV: 4 -0.100312620241E+04 0.41415E-04 -0.60777E-04 2048 0.490E-02 0.344E-02 DAV: 5 -0.100312621329E+04 -0.10882E-04 -0.11854E-04 2176 0.235E-02 0.192E-02 DAV: 6 -0.100312622336E+04 -0.10064E-04 -0.28268E-05 2144 0.100E-02 0.103E-02 DAV: 7 -0.100312623168E+04 -0.83247E-05 0.13667E-07 1472 0.509E-03 244 F= -.10124491E+04 E0= -.10124491E+04 d E =-.147432E-01 curvature: -2.84 expect dE=-0.131E+00 dE for cont linesearch -0.293E-05 trial: gam= 0.74850 g(F)= 0.462E-01 g(S)= 0.000E+00 ort = 0.779E-03 (trialstep = 0.375E+00) search vector abs. value= 0.377E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100313186434E+04 -0.56410E-02 -0.43739E+00 1792 0.346E+00 0.612E-01 DAV: 2 -0.100314025255E+04 -0.83882E-02 -0.91596E-02 2080 0.470E-01 0.281E-01 DAV: 3 -0.100313976235E+04 0.49020E-03 -0.16929E-03 2176 0.803E-02 0.160E-01 DAV: 4 -0.100313969506E+04 0.67291E-04 -0.12734E-03 2112 0.683E-02 0.487E-02 DAV: 5 -0.100313970748E+04 -0.12422E-04 -0.21777E-04 2208 0.310E-02 0.255E-02 DAV: 6 -0.100313972127E+04 -0.13782E-04 -0.57963E-05 2144 0.134E-02 0.135E-02 DAV: 7 -0.100313972916E+04 -0.78923E-05 -0.12113E-06 1504 0.548E-03 245 F= -.10124628E+04 E0= -.10124628E+04 d E =-.137195E-01 trial-energy change: -0.013720 1 .order -0.013674 -0.017515 -0.009833 step: 0.8197(harm= 0.8543) dis= 0.02766 next Energy= -1012.468685 (dE=-0.196E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100313484133E+04 0.48799E-02 -0.61626E+00 1792 0.412E+00 0.727E-01 DAV: 2 -0.100314664303E+04 -0.11802E-01 -0.12892E-01 2112 0.558E-01 0.333E-01 DAV: 3 -0.100314594677E+04 0.69626E-03 -0.23915E-03 2176 0.953E-02 0.189E-01 DAV: 4 -0.100314584060E+04 0.10617E-03 -0.17836E-03 2112 0.808E-02 0.577E-02 DAV: 5 -0.100314585664E+04 -0.16044E-04 -0.30631E-04 2240 0.366E-02 0.303E-02 DAV: 6 -0.100314587433E+04 -0.17688E-04 -0.81786E-05 2112 0.158E-02 0.160E-02 DAV: 7 -0.100314588472E+04 -0.10392E-04 -0.26793E-06 1472 0.651E-03 0.908E-03 DAV: 8 -0.100314590259E+04 -0.17866E-04 -0.48301E-06 1536 0.653E-03 0.332E-03 DAV: 9 -0.100314591064E+04 -0.80578E-05 0.40080E-07 1504 0.334E-03 246 F= -.10124692E+04 E0= -.10124692E+04 d E =-.201642E-01 curvature: -3.42 expect dE=-0.225E+00 dE for cont linesearch -0.660E-04 trial: gam= 1.40474 g(F)= 0.657E-01 g(S)= 0.000E+00 ort = 0.269E-02 (trialstep = 0.214E+00) search vector abs. value= 0.817E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100315286917E+04 -0.69666E-02 -0.32699E+00 1792 0.299E+00 0.478E-01 DAV: 2 -0.100315907389E+04 -0.62047E-02 -0.68541E-02 2080 0.408E-01 0.251E-01 DAV: 3 -0.100315869610E+04 0.37779E-03 -0.12625E-03 2176 0.702E-02 0.144E-01 DAV: 4 -0.100315862921E+04 0.66889E-04 -0.10202E-03 2144 0.597E-02 0.464E-02 DAV: 5 -0.100315863307E+04 -0.38582E-05 -0.17055E-04 2272 0.287E-02 0.209E-02 DAV: 6 -0.100315864314E+04 -0.10074E-04 -0.40663E-05 2144 0.110E-02 0.121E-02 DAV: 7 -0.100315864987E+04 -0.67237E-05 0.38444E-10 1472 0.424E-03 247 F= -.10124818E+04 E0= -.10124818E+04 d E =-.125721E-01 trial-energy change: -0.012572 1 .order -0.012580 -0.014859 -0.010302 step: 0.6974(harm= 0.6974) dis= 0.03032 next Energy= -1012.493439 (dE=-0.242E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100314109487E+04 0.17548E-01 -0.16699E+01 1792 0.676E+00 0.108E+00 DAV: 2 -0.100317271322E+04 -0.31618E-01 -0.34884E-01 2112 0.921E-01 0.566E-01 DAV: 3 -0.100317077665E+04 0.19366E-02 -0.64794E-03 2176 0.158E-01 0.323E-01 DAV: 4 -0.100317038094E+04 0.39571E-03 -0.50703E-03 2112 0.133E-01 0.104E-01 DAV: 5 -0.100317039203E+04 -0.11089E-04 -0.85734E-04 2304 0.639E-02 0.470E-02 DAV: 6 -0.100317043044E+04 -0.38408E-04 -0.20821E-04 2112 0.244E-02 0.275E-02 DAV: 7 -0.100317045316E+04 -0.22729E-04 -0.11524E-05 1888 0.961E-03 0.144E-02 DAV: 8 -0.100317049130E+04 -0.38134E-04 -0.13576E-05 1792 0.862E-03 0.467E-03 DAV: 9 -0.100317051213E+04 -0.20829E-04 -0.98924E-07 1536 0.415E-03 0.275E-03 DAV: 10 -0.100317053472E+04 -0.22587E-04 0.65408E-07 1440 0.271E-03 0.187E-03 DAV: 11 -0.100317055659E+04 -0.21872E-04 0.11973E-06 1472 0.262E-03 0.126E-03 DAV: 12 -0.100317057706E+04 -0.20472E-04 0.88201E-07 1440 0.278E-03 0.868E-04 DAV: 13 -0.100317058794E+04 -0.10886E-04 0.16519E-06 1472 0.153E-03 0.612E-04 DAV: 14 -0.100317059303E+04 -0.50891E-05 0.21065E-06 1472 0.838E-04 248 F= -.10124933E+04 E0= -.10124933E+04 d E =-.241248E-01 curvature: -4.10 expect dE=-0.257E+00 dE for cont linesearch -0.107E-05 trial: gam= 1.08035 g(F)= 0.626E-01 g(S)= 0.000E+00 ort =-0.461E-03 (trialstep = 0.250E+00) search vector abs. value= 0.101E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100317304535E+04 -0.24574E-02 -0.58509E+00 1792 0.398E+00 0.593E-01 DAV: 2 -0.100318397227E+04 -0.10927E-01 -0.11929E-01 2112 0.534E-01 0.313E-01 DAV: 3 -0.100318332681E+04 0.64546E-03 -0.20936E-03 2176 0.881E-02 0.185E-01 DAV: 4 -0.100318319204E+04 0.13477E-03 -0.18591E-03 2144 0.822E-02 0.556E-02 DAV: 5 -0.100318319444E+04 -0.24060E-05 -0.33463E-04 2272 0.377E-02 0.287E-02 DAV: 6 -0.100318320265E+04 -0.82069E-05 -0.84252E-05 2080 0.156E-02 249 F= -.10125057E+04 E0= -.10125057E+04 d E =-.123757E-01 trial-energy change: -0.012376 1 .order -0.012451 -0.015529 -0.009373 step: 0.7361(harm= 0.6306) dis= 0.03784 next Energy= -1012.514273 (dE=-0.209E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100315183018E+04 0.31364E-01 -0.22115E+01 1792 0.775E+00 0.116E+00 DAV: 2 -0.100319318917E+04 -0.41359E-01 -0.44988E-01 2112 0.104E+00 0.607E-01 DAV: 3 -0.100319075545E+04 0.24337E-02 -0.79097E-03 2176 0.171E-01 0.357E-01 DAV: 4 -0.100319022598E+04 0.52947E-03 -0.68394E-03 2112 0.158E-01 0.106E-01 DAV: 5 -0.100319025257E+04 -0.26593E-04 -0.12566E-03 2272 0.725E-02 0.553E-02 DAV: 6 -0.100319029175E+04 -0.39178E-04 -0.30742E-04 2112 0.294E-02 0.315E-02 DAV: 7 -0.100319031930E+04 -0.27556E-04 -0.20384E-05 2144 0.121E-02 0.157E-02 DAV: 8 -0.100319036159E+04 -0.42283E-04 -0.12794E-05 1888 0.935E-03 0.496E-03 DAV: 9 -0.100319038611E+04 -0.24527E-04 -0.13550E-06 1536 0.435E-03 0.315E-03 DAV: 10 -0.100319041190E+04 -0.25786E-04 0.95827E-07 1440 0.293E-03 0.190E-03 DAV: 11 -0.100319044108E+04 -0.29185E-04 0.57282E-07 1440 0.364E-03 0.120E-03 DAV: 12 -0.100319045946E+04 -0.18374E-04 0.72389E-07 1504 0.297E-03 0.782E-04 DAV: 13 -0.100319046909E+04 -0.96339E-05 0.17361E-06 1472 0.166E-03 250 F= -.10125125E+04 E0= -.10125125E+04 d E =-.191778E-01 curvature: -4.75 expect dE=-0.380E+00 dE for cont linesearch -0.500E-03 trial: gam= 1.31560 g(F)= 0.799E-01 g(S)= 0.000E+00 ort =-0.103E-01 (trialstep = 0.195E+00) search vector abs. value= 0.181E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100319042060E+04 0.38859E-04 -0.61971E+00 1792 0.407E+00 0.579E-01 DAV: 2 -0.100320201176E+04 -0.11591E-01 -0.12534E-01 2080 0.542E-01 0.306E-01 DAV: 3 -0.100320140056E+04 0.61121E-03 -0.21265E-03 2144 0.886E-02 0.182E-01 DAV: 4 -0.100320127487E+04 0.12569E-03 -0.18957E-03 2080 0.842E-02 0.567E-02 DAV: 5 -0.100320127782E+04 -0.29499E-05 -0.34820E-04 2272 0.380E-02 0.295E-02 DAV: 6 -0.100320128853E+04 -0.10708E-04 -0.89132E-05 2080 0.159E-02 0.156E-02 DAV: 7 -0.100320129517E+04 -0.66396E-05 -0.32061E-06 1600 0.666E-03 251 F= -.10125232E+04 E0= -.10125232E+04 d E =-.106841E-01 trial-energy change: -0.010684 1 .order -0.010721 -0.012911 -0.008531 step: 0.5741(harm= 0.5741) dis= 0.04044 next Energy= -1012.531546 (dE=-0.190E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100316861118E+04 0.32677E-01 -0.23492E+01 1792 0.794E+00 0.113E+00 DAV: 2 -0.100321247528E+04 -0.43864E-01 -0.47380E-01 2112 0.106E+00 0.597E-01 DAV: 3 -0.100321015784E+04 0.23174E-02 -0.80853E-03 2208 0.172E-01 0.357E-01 DAV: 4 -0.100320962610E+04 0.53174E-03 -0.70635E-03 2080 0.164E-01 0.109E-01 DAV: 5 -0.100320965010E+04 -0.23993E-04 -0.13340E-03 2240 0.740E-02 0.578E-02 DAV: 6 -0.100320969300E+04 -0.42908E-04 -0.33857E-04 2080 0.310E-02 0.305E-02 DAV: 7 -0.100320971889E+04 -0.25889E-04 -0.22671E-05 2080 0.135E-02 0.158E-02 DAV: 8 -0.100320976323E+04 -0.44341E-04 -0.16396E-05 2016 0.122E-02 0.516E-03 DAV: 9 -0.100320978787E+04 -0.24639E-04 -0.40045E-06 1536 0.639E-03 0.328E-03 DAV: 10 -0.100320980898E+04 -0.21101E-04 0.26941E-07 1472 0.394E-03 0.227E-03 DAV: 11 -0.100320983835E+04 -0.29378E-04 0.54847E-07 1504 0.533E-03 0.135E-03 DAV: 12 -0.100320985606E+04 -0.17709E-04 0.41941E-08 1504 0.421E-03 0.845E-04 DAV: 13 -0.100320986554E+04 -0.94810E-05 0.10991E-06 1504 0.259E-03 252 F= -.10125315E+04 E0= -.10125315E+04 d E =-.189754E-01 curvature: -7.83 expect dE=-0.479E+00 dE for cont linesearch -0.126E-05 trial: gam= 0.42799 g(F)= 0.612E-01 g(S)= 0.000E+00 ort =-0.540E-03 (trialstep = 0.271E+00) search vector abs. value= 0.392E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100321627008E+04 -0.64140E-02 -0.28910E+00 1792 0.279E+00 0.550E-01 DAV: 2 -0.100322197513E+04 -0.57051E-02 -0.65061E-02 2112 0.396E-01 0.286E-01 DAV: 3 -0.100322151249E+04 0.46264E-03 -0.14394E-03 2208 0.756E-02 0.159E-01 DAV: 4 -0.100322140876E+04 0.10374E-03 -0.94268E-04 2112 0.579E-02 0.480E-02 DAV: 5 -0.100322141031E+04 -0.15533E-05 -0.16452E-04 2272 0.268E-02 0.229E-02 DAV: 6 -0.100322141554E+04 -0.52261E-05 -0.34352E-05 2112 0.105E-02 253 F= -.10125430E+04 E0= -.10125430E+04 d E =-.115371E-01 trial-energy change: -0.011537 1 .order -0.011512 -0.016497 -0.006527 step: 0.4478(harm= 0.4478) dis= 0.01268 next Energy= -1012.545141 (dE=-0.136E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100322142339E+04 -0.13079E-04 -0.12402E+00 1792 0.183E+00 0.362E-01 DAV: 2 -0.100322388242E+04 -0.24590E-02 -0.28007E-02 2112 0.259E-01 0.185E-01 DAV: 3 -0.100322368537E+04 0.19705E-03 -0.61270E-04 2144 0.495E-02 0.102E-01 DAV: 4 -0.100322364632E+04 0.39052E-04 -0.38726E-04 2016 0.375E-02 0.313E-02 DAV: 5 -0.100322365228E+04 -0.59592E-05 -0.69757E-05 2208 0.179E-02 254 F= -.10125453E+04 E0= -.10125453E+04 d E =-.137636E-01 curvature: -1.44 expect dE=-0.500E-01 dE for cont linesearch -0.351E-05 trial: gam= 0.57867 g(F)= 0.347E-01 g(S)= 0.000E+00 ort = 0.978E-03 (trialstep = 0.306E+00) search vector abs. value= 0.167E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100322939914E+04 -0.57528E-02 -0.15355E+00 1792 0.204E+00 0.372E-01 DAV: 2 -0.100323229836E+04 -0.28992E-02 -0.32522E-02 2080 0.280E-01 0.181E-01 DAV: 3 -0.100323210495E+04 0.19341E-03 -0.66739E-04 2208 0.498E-02 0.103E-01 DAV: 4 -0.100323206417E+04 0.40775E-04 -0.43326E-04 2080 0.408E-02 0.314E-02 DAV: 5 -0.100323207119E+04 -0.70199E-05 -0.82576E-05 2176 0.191E-02 255 F= -.10125538E+04 E0= -.10125538E+04 d E =-.858951E-02 trial-energy change: -0.008590 1 .order -0.008593 -0.010789 -0.006398 step: 0.7520(harm= 0.7520) dis= 0.01624 next Energy= -1012.558511 (dE=-0.133E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100323103869E+04 0.10255E-02 -0.32587E+00 1792 0.297E+00 0.542E-01 DAV: 2 -0.100323718120E+04 -0.61425E-02 -0.68937E-02 2112 0.408E-01 0.263E-01 DAV: 3 -0.100323676133E+04 0.41986E-03 -0.14154E-03 2176 0.728E-02 0.151E-01 DAV: 4 -0.100323665530E+04 0.10603E-03 -0.91458E-04 2080 0.595E-02 0.462E-02 DAV: 5 -0.100323666339E+04 -0.80917E-05 -0.17914E-04 2240 0.284E-02 0.243E-02 DAV: 6 -0.100323667305E+04 -0.96579E-05 -0.44357E-05 2080 0.127E-02 256 F= -.10125587E+04 E0= -.10125587E+04 d E =-.134390E-01 curvature: -1.78 expect dE=-0.683E-01 dE for cont linesearch -0.641E-05 trial: gam= 1.10120 g(F)= 0.383E-01 g(S)= 0.000E+00 ort = 0.775E-03 (trialstep = 0.272E+00) search vector abs. value= 0.243E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100324300776E+04 -0.63444E-02 -0.17728E+00 1792 0.219E+00 0.315E-01 DAV: 2 -0.100324631964E+04 -0.33119E-02 -0.36582E-02 2048 0.296E-01 0.173E-01 DAV: 3 -0.100324610429E+04 0.21535E-03 -0.65655E-04 2240 0.505E-02 0.102E-01 DAV: 4 -0.100324604939E+04 0.54904E-04 -0.54700E-04 2112 0.470E-02 0.307E-02 DAV: 5 -0.100324605735E+04 -0.79565E-05 -0.10893E-04 2240 0.219E-02 0.169E-02 DAV: 6 -0.100324606552E+04 -0.81700E-05 -0.25908E-05 2048 0.942E-03 257 F= -.10125677E+04 E0= -.10125677E+04 d E =-.898253E-02 trial-energy change: -0.008983 1 .order -0.008948 -0.010664 -0.007232 step: 0.8457(harm= 0.8457) dis= 0.01852 next Energy= -1012.575263 (dE=-0.166E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100324100300E+04 0.50543E-02 -0.78666E+00 1792 0.462E+00 0.662E-01 DAV: 2 -0.100325563681E+04 -0.14634E-01 -0.16166E-01 2144 0.623E-01 0.366E-01 DAV: 3 -0.100325464345E+04 0.99336E-03 -0.29017E-03 2208 0.106E-01 0.215E-01 DAV: 4 -0.100325433883E+04 0.30463E-03 -0.24505E-03 2144 0.993E-02 0.645E-02 DAV: 5 -0.100325434858E+04 -0.97560E-05 -0.49099E-04 2272 0.460E-02 0.356E-02 DAV: 6 -0.100325436052E+04 -0.11935E-04 -0.12146E-04 2112 0.194E-02 0.194E-02 DAV: 7 -0.100325437151E+04 -0.10989E-04 -0.55467E-06 1632 0.839E-03 0.107E-02 DAV: 8 -0.100325439402E+04 -0.22514E-04 -0.84733E-06 1696 0.891E-03 0.380E-03 DAV: 9 -0.100325440655E+04 -0.12533E-04 -0.16317E-06 1536 0.453E-03 0.270E-03 DAV: 10 -0.100325441837E+04 -0.11818E-04 0.11899E-06 1472 0.272E-03 0.183E-03 DAV: 11 -0.100325443301E+04 -0.14642E-04 0.14467E-06 1504 0.295E-03 0.106E-03 DAV: 12 -0.100325444423E+04 -0.11213E-04 0.13626E-06 1504 0.259E-03 0.599E-04 DAV: 13 -0.100325445081E+04 -0.65801E-05 0.18399E-06 1504 0.154E-03 258 F= -.10125752E+04 E0= -.10125752E+04 d E =-.164903E-01 curvature: -2.62 expect dE=-0.121E+00 dE for cont linesearch -0.333E-05 trial: gam= 1.26809 g(F)= 0.462E-01 g(S)= 0.000E+00 ort =-0.556E-03 (trialstep = 0.216E+00) search vector abs. value= 0.435E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100325954405E+04 -0.50998E-02 -0.20141E+00 1792 0.233E+00 0.401E-01 DAV: 2 -0.100326338053E+04 -0.38365E-02 -0.42293E-02 2144 0.316E-01 0.193E-01 DAV: 3 -0.100326311359E+04 0.26694E-03 -0.75188E-04 2176 0.544E-02 0.110E-01 DAV: 4 -0.100326305924E+04 0.54351E-04 -0.64400E-04 2144 0.485E-02 0.327E-02 DAV: 5 -0.100326305924E+04 -0.48603E-08 -0.11418E-04 2208 0.223E-02 0.172E-02 DAV: 6 -0.100326306169E+04 -0.24460E-05 -0.26738E-05 2048 0.909E-03 259 F= -.10125834E+04 E0= -.10125834E+04 d E =-.820324E-02 trial-energy change: -0.008203 1 .order -0.008205 -0.009819 -0.006590 step: 0.6562(harm= 0.6562) dis= 0.01969 next Energy= -1012.590116 (dE=-0.149E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100325582916E+04 0.72301E-02 -0.83908E+00 1792 0.475E+00 0.821E-01 DAV: 2 -0.100327182921E+04 -0.16000E-01 -0.17578E-01 2112 0.645E-01 0.394E-01 DAV: 3 -0.100327070794E+04 0.11213E-02 -0.31183E-03 2176 0.111E-01 0.222E-01 DAV: 4 -0.100327046312E+04 0.24482E-03 -0.26410E-03 2144 0.987E-02 0.658E-02 DAV: 5 -0.100327046848E+04 -0.53619E-05 -0.48497E-04 2240 0.456E-02 0.350E-02 DAV: 6 -0.100327048156E+04 -0.13084E-04 -0.11444E-04 2112 0.183E-02 0.189E-02 DAV: 7 -0.100327049034E+04 -0.87733E-05 -0.40289E-06 1664 0.773E-03 260 F= -.10125900E+04 E0= -.10125900E+04 d E =-.147844E-01 curvature: -3.14 expect dE=-0.134E+00 dE for cont linesearch -0.362E-05 trial: gam= 0.86439 g(F)= 0.427E-01 g(S)= 0.000E+00 ort =-0.708E-03 (trialstep = 0.304E+00) search vector abs. value= 0.367E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100327541107E+04 -0.49295E-02 -0.31315E+00 1792 0.293E+00 0.494E-01 DAV: 2 -0.100328125309E+04 -0.58420E-02 -0.65413E-02 2144 0.397E-01 0.240E-01 DAV: 3 -0.100328088421E+04 0.36888E-03 -0.13164E-03 2208 0.704E-02 0.135E-01 DAV: 4 -0.100328082254E+04 0.61676E-04 -0.94547E-04 2112 0.575E-02 0.452E-02 DAV: 5 -0.100328083010E+04 -0.75633E-05 -0.14789E-04 2304 0.266E-02 0.219E-02 DAV: 6 -0.100328084244E+04 -0.12338E-04 -0.43708E-05 2080 0.115E-02 0.127E-02 DAV: 7 -0.100328084966E+04 -0.72205E-05 -0.31047E-08 1536 0.413E-03 261 F= -.10126003E+04 E0= -.10126003E+04 d E =-.103220E-01 trial-energy change: -0.010322 1 .order -0.010244 -0.012785 -0.007702 step: 0.6851(harm= 0.7644) dis= 0.01913 next Energy= -1012.605278 (dE=-0.153E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100327818831E+04 0.26541E-02 -0.49254E+00 1792 0.367E+00 0.620E-01 DAV: 2 -0.100328736374E+04 -0.91754E-02 -0.10279E-01 2144 0.498E-01 0.301E-01 DAV: 3 -0.100328677347E+04 0.59027E-03 -0.20723E-03 2240 0.886E-02 0.169E-01 DAV: 4 -0.100328666070E+04 0.11277E-03 -0.14944E-03 2080 0.726E-02 0.567E-02 DAV: 5 -0.100328666473E+04 -0.40254E-05 -0.23758E-04 2272 0.339E-02 0.277E-02 DAV: 6 -0.100328667777E+04 -0.13044E-04 -0.71978E-05 2080 0.147E-02 0.161E-02 DAV: 7 -0.100328668478E+04 -0.70057E-05 -0.15780E-06 1504 0.550E-03 262 F= -.10126061E+04 E0= -.10126061E+04 d E =-.160920E-01 curvature: -3.23 expect dE=-0.126E+00 dE for cont linesearch -0.172E-03 trial: gam= 0.80399 g(F)= 0.391E-01 g(S)= 0.000E+00 ort = 0.442E-02 (trialstep = 0.380E+00) search vector abs. value= 0.283E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100329033163E+04 -0.36539E-02 -0.40709E+00 1792 0.336E+00 0.664E-01 DAV: 2 -0.100329813667E+04 -0.78050E-02 -0.88957E-02 2080 0.468E-01 0.308E-01 DAV: 3 -0.100329753100E+04 0.60568E-03 -0.19332E-03 2208 0.861E-02 0.166E-01 DAV: 4 -0.100329739817E+04 0.13283E-03 -0.11970E-03 2112 0.663E-02 0.537E-02 DAV: 5 -0.100329740394E+04 -0.57709E-05 -0.20108E-04 2176 0.310E-02 0.263E-02 DAV: 6 -0.100329741257E+04 -0.86293E-05 -0.58291E-05 2112 0.140E-02 263 F= -.10126166E+04 E0= -.10126166E+04 d E =-.105871E-01 trial-energy change: -0.010587 1 .order -0.010566 -0.016210 -0.004921 step: 0.5459(harm= 0.5459) dis= 0.01114 next Energy= -1012.617701 (dE=-0.116E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100329721407E+04 0.18987E-03 -0.77414E-01 1792 0.146E+00 0.291E-01 DAV: 2 -0.100329870889E+04 -0.14948E-02 -0.16976E-02 2112 0.204E-01 0.132E-01 DAV: 3 -0.100329859628E+04 0.11260E-03 -0.36070E-04 2208 0.378E-02 0.709E-02 DAV: 4 -0.100329857729E+04 0.18989E-04 -0.21716E-04 2048 0.291E-02 0.230E-02 DAV: 5 -0.100329858277E+04 -0.54777E-05 -0.37804E-05 2144 0.141E-02 264 F= -.10126178E+04 E0= -.10126178E+04 d E =-.116926E-01 curvature: -1.81 expect dE=-0.559E-01 dE for cont linesearch -0.528E-06 trial: gam= 0.94201 g(F)= 0.309E-01 g(S)= 0.000E+00 ort = 0.287E-03 (trialstep = 0.413E+00) search vector abs. value= 0.283E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100329930119E+04 -0.72389E-03 -0.46924E+00 1792 0.359E+00 0.603E-01 DAV: 2 -0.100330834020E+04 -0.90390E-02 -0.99270E-02 2112 0.490E-01 0.289E-01 DAV: 3 -0.100330778768E+04 0.55252E-03 -0.17778E-03 2176 0.830E-02 0.156E-01 DAV: 4 -0.100330769095E+04 0.96730E-04 -0.12759E-03 2112 0.656E-02 0.513E-02 DAV: 5 -0.100330769406E+04 -0.31004E-05 -0.20202E-04 2240 0.320E-02 0.256E-02 DAV: 6 -0.100330770500E+04 -0.10946E-04 -0.54940E-05 2112 0.132E-02 0.133E-02 DAV: 7 -0.100330771061E+04 -0.56078E-05 -0.14215E-06 1504 0.533E-03 265 F= -.10126268E+04 E0= -.10126268E+04 d E =-.904715E-02 trial-energy change: -0.009047 1 .order -0.009008 -0.012861 -0.005154 step: 0.6897(harm= 0.6897) dis= 0.01697 next Energy= -1012.628487 (dE=-0.107E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100330573670E+04 0.19683E-02 -0.21007E+00 1792 0.240E+00 0.405E-01 DAV: 2 -0.100330976519E+04 -0.40285E-02 -0.44504E-02 2048 0.328E-01 0.194E-01 DAV: 3 -0.100330951336E+04 0.25184E-03 -0.81179E-04 2208 0.557E-02 0.104E-01 DAV: 4 -0.100330946928E+04 0.44080E-04 -0.56687E-04 2016 0.441E-02 0.341E-02 DAV: 5 -0.100330947298E+04 -0.36998E-05 -0.88973E-05 2240 0.214E-02 266 F= -.10126285E+04 E0= -.10126285E+04 d E =-.107512E-01 curvature: -3.13 expect dE=-0.103E+00 dE for cont linesearch -0.274E-06 trial: gam= 0.95133 g(F)= 0.330E-01 g(S)= 0.000E+00 ort = 0.157E-03 (trialstep = 0.458E+00) search vector abs. value= 0.289E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100330759896E+04 0.18703E-02 -0.62521E+00 1792 0.416E+00 0.675E-01 DAV: 2 -0.100331962417E+04 -0.12025E-01 -0.13065E-01 2112 0.563E-01 0.326E-01 DAV: 3 -0.100331883831E+04 0.78586E-03 -0.22623E-03 2176 0.955E-02 0.185E-01 DAV: 4 -0.100331866471E+04 0.17361E-03 -0.17536E-03 2080 0.825E-02 0.524E-02 DAV: 5 -0.100331867091E+04 -0.62009E-05 -0.32283E-04 2208 0.379E-02 0.294E-02 DAV: 6 -0.100331867891E+04 -0.80042E-05 -0.84270E-05 2112 0.161E-02 267 F= -.10126374E+04 E0= -.10126374E+04 d E =-.894020E-02 trial-energy change: -0.008940 1 .order -0.008937 -0.015173 -0.002701 step: 0.5573(harm= 0.5573) dis= 0.01413 next Energy= -1012.637736 (dE=-0.923E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100331851719E+04 0.15372E-03 -0.29402E-01 1856 0.903E-01 0.150E-01 DAV: 2 -0.100331909208E+04 -0.57489E-03 -0.62106E-03 2112 0.123E-01 0.702E-02 DAV: 3 -0.100331906132E+04 0.30764E-04 -0.10345E-04 2208 0.209E-02 0.398E-02 DAV: 4 -0.100331906333E+04 -0.20145E-05 -0.73930E-05 2080 0.186E-02 268 F= -.10126378E+04 E0= -.10126378E+04 d E =-.926650E-02 curvature: -2.43 expect dE=-0.488E-01 dE for cont linesearch -0.633E-05 trial: gam= 0.58237 g(F)= 0.201E-01 g(S)= 0.000E+00 ort =-0.868E-03 (trialstep = 0.478E+00) search vector abs. value= 0.117E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100332061276E+04 -0.15514E-02 -0.28269E+00 1792 0.280E+00 0.458E-01 DAV: 2 -0.100332604936E+04 -0.54366E-02 -0.60348E-02 2112 0.387E-01 0.224E-01 DAV: 3 -0.100332567837E+04 0.37098E-03 -0.11842E-03 2240 0.681E-02 0.130E-01 DAV: 4 -0.100332559214E+04 0.86237E-04 -0.83177E-04 2048 0.564E-02 0.392E-02 DAV: 5 -0.100332559696E+04 -0.48228E-05 -0.14733E-04 2240 0.262E-02 0.200E-02 DAV: 6 -0.100332560442E+04 -0.74591E-05 -0.36649E-05 2144 0.109E-02 269 F= -.10126439E+04 E0= -.10126439E+04 d E =-.610928E-02 trial-energy change: -0.006109 1 .order -0.005967 -0.009354 -0.002581 step: 0.6341(harm= 0.6601) dis= 0.00870 next Energy= -1012.644308 (dE=-0.654E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100332569442E+04 -0.97460E-04 -0.30173E-01 1856 0.915E-01 0.152E-01 DAV: 2 -0.100332628318E+04 -0.58877E-03 -0.64840E-03 2080 0.127E-01 0.725E-02 DAV: 3 -0.100332624736E+04 0.35821E-04 -0.12136E-04 2272 0.221E-02 0.420E-02 DAV: 4 -0.100332624531E+04 0.20516E-05 -0.81186E-05 2016 0.182E-02 270 F= -.10126444E+04 E0= -.10126444E+04 d E =-.660811E-02 curvature: -1.93 expect dE=-0.431E-01 dE for cont linesearch -0.747E-07 trial: gam= 1.08853 g(F)= 0.223E-01 g(S)= 0.000E+00 ort =-0.673E-04 (trialstep = 0.371E+00) search vector abs. value= 0.161E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100332896563E+04 -0.27183E-02 -0.21268E+00 1792 0.243E+00 0.372E-01 DAV: 2 -0.100333300846E+04 -0.40428E-02 -0.44658E-02 2112 0.332E-01 0.184E-01 DAV: 3 -0.100333278387E+04 0.22459E-03 -0.82733E-04 2240 0.571E-02 0.106E-01 DAV: 4 -0.100333274944E+04 0.34436E-04 -0.55875E-04 2112 0.450E-02 0.385E-02 DAV: 5 -0.100333275563E+04 -0.61974E-05 -0.95531E-05 2272 0.229E-02 271 F= -.10126510E+04 E0= -.10126510E+04 d E =-.661856E-02 trial-energy change: -0.006619 1 .order -0.006517 -0.008233 -0.004800 step: 0.7512(harm= 0.8888) dis= 0.01536 next Energy= -1012.653575 (dE=-0.919E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100333156523E+04 0.11842E-02 -0.22391E+00 1792 0.249E+00 0.382E-01 DAV: 2 -0.100333584090E+04 -0.42757E-02 -0.46959E-02 2016 0.340E-01 0.187E-01 DAV: 3 -0.100333560874E+04 0.23216E-03 -0.85041E-04 2240 0.580E-02 0.108E-01 DAV: 4 -0.100333557288E+04 0.35867E-04 -0.56954E-04 2112 0.456E-02 0.388E-02 DAV: 5 -0.100333557912E+04 -0.62413E-05 -0.99217E-05 2272 0.234E-02 272 F= -.10126539E+04 E0= -.10126539E+04 d E =-.954592E-02 curvature: -2.99 expect dE=-0.594E-01 dE for cont linesearch -0.136E-03 trial: gam= 0.84962 g(F)= 0.199E-01 g(S)= 0.000E+00 ort = 0.270E-02 (trialstep = 0.447E+00) search vector abs. value= 0.141E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100333572591E+04 -0.15304E-03 -0.31007E+00 1792 0.294E+00 0.540E-01 DAV: 2 -0.100334182926E+04 -0.61034E-02 -0.67369E-02 2112 0.408E-01 0.250E-01 DAV: 3 -0.100334139285E+04 0.43641E-03 -0.12517E-03 2176 0.709E-02 0.138E-01 DAV: 4 -0.100334130353E+04 0.89323E-04 -0.90233E-04 2144 0.596E-02 0.388E-02 DAV: 5 -0.100334131165E+04 -0.81190E-05 -0.16926E-04 2272 0.272E-02 0.218E-02 DAV: 6 -0.100334131915E+04 -0.74987E-05 -0.36198E-05 2112 0.106E-02 273 F= -.10126602E+04 E0= -.10126602E+04 d E =-.628308E-02 trial-energy change: -0.006283 1 .order -0.006278 -0.009896 -0.002659 step: 0.6109(harm= 0.6109) dis= 0.00859 next Energy= -1012.660693 (dE=-0.677E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100334086850E+04 0.44314E-03 -0.41981E-01 1856 0.108E+00 0.201E-01 DAV: 2 -0.100334169634E+04 -0.82784E-03 -0.91526E-03 2016 0.150E-01 0.911E-02 DAV: 3 -0.100334163835E+04 0.57988E-04 -0.16788E-04 2144 0.263E-02 0.500E-02 DAV: 4 -0.100334163050E+04 0.78542E-05 -0.11421E-04 2048 0.225E-02 0.140E-02 DAV: 5 -0.100334163579E+04 -0.52914E-05 -0.22207E-05 2048 0.105E-02 274 F= -.10126607E+04 E0= -.10126607E+04 d E =-.679700E-02 curvature: -1.94 expect dE=-0.368E-01 dE for cont linesearch -0.562E-06 trial: gam= 1.10205 g(F)= 0.190E-01 g(S)= 0.000E+00 ort = 0.202E-03 (trialstep = 0.354E+00) search vector abs. value= 0.190E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100334194365E+04 -0.31315E-03 -0.25772E+00 1792 0.269E+00 0.437E-01 DAV: 2 -0.100334686946E+04 -0.49258E-02 -0.54073E-02 2080 0.365E-01 0.209E-01 DAV: 3 -0.100334656634E+04 0.30312E-03 -0.95754E-04 2176 0.620E-02 0.116E-01 DAV: 4 -0.100334651495E+04 0.51389E-04 -0.70118E-04 2080 0.516E-02 0.380E-02 DAV: 5 -0.100334651897E+04 -0.40202E-05 -0.12339E-04 2240 0.249E-02 0.188E-02 DAV: 6 -0.100334652530E+04 -0.63244E-05 -0.30239E-05 2080 0.101E-02 275 F= -.10126659E+04 E0= -.10126659E+04 d E =-.519269E-02 trial-energy change: -0.005193 1 .order -0.005155 -0.006817 -0.003492 step: 0.7268(harm= 0.7268) dis= 0.01240 next Energy= -1012.667713 (dE=-0.699E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100334317411E+04 0.33449E-02 -0.28459E+00 1792 0.282E+00 0.462E-01 DAV: 2 -0.100334860906E+04 -0.54349E-02 -0.59668E-02 2080 0.384E-01 0.219E-01 DAV: 3 -0.100334827309E+04 0.33597E-03 -0.10555E-03 2144 0.650E-02 0.121E-01 DAV: 4 -0.100334821179E+04 0.61298E-04 -0.75512E-04 2048 0.539E-02 0.394E-02 DAV: 5 -0.100334821610E+04 -0.43095E-05 -0.13651E-04 2240 0.262E-02 0.197E-02 DAV: 6 -0.100334822223E+04 -0.61303E-05 -0.32187E-05 2112 0.106E-02 276 F= -.10126679E+04 E0= -.10126679E+04 d E =-.720052E-02 curvature: -3.59 expect dE=-0.878E-01 dE for cont linesearch -0.472E-05 trial: gam= 1.10852 g(F)= 0.244E-01 g(S)= 0.000E+00 ort = 0.500E-03 (trialstep = 0.315E+00) search vector abs. value= 0.259E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100334832926E+04 -0.11316E-03 -0.27497E+00 1792 0.278E+00 0.466E-01 DAV: 2 -0.100335363722E+04 -0.53080E-02 -0.58101E-02 2080 0.380E-01 0.220E-01 DAV: 3 -0.100335330953E+04 0.32769E-03 -0.10685E-03 2176 0.659E-02 0.120E-01 DAV: 4 -0.100335325393E+04 0.55601E-04 -0.66935E-04 2080 0.494E-02 0.396E-02 DAV: 5 -0.100335325836E+04 -0.44305E-05 -0.11552E-04 2272 0.244E-02 0.178E-02 DAV: 6 -0.100335326503E+04 -0.66734E-05 -0.23390E-05 2080 0.878E-03 277 F= -.10126734E+04 E0= -.10126734E+04 d E =-.552186E-02 trial-energy change: -0.005522 1 .order -0.005456 -0.007864 -0.003048 step: 0.4913(harm= 0.5138) dis= 0.01026 next Energy= -1012.674314 (dE=-0.639E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100335246866E+04 0.78970E-03 -0.86761E-01 1792 0.156E+00 0.263E-01 DAV: 2 -0.100335414557E+04 -0.16769E-02 -0.18384E-02 2048 0.214E-01 0.123E-01 DAV: 3 -0.100335404290E+04 0.10267E-03 -0.33581E-04 2208 0.372E-02 0.672E-02 DAV: 4 -0.100335402773E+04 0.15164E-04 -0.20839E-04 2016 0.280E-02 0.222E-02 DAV: 5 -0.100335403113E+04 -0.33934E-05 -0.35747E-05 2144 0.140E-02 278 F= -.10126745E+04 E0= -.10126745E+04 d E =-.655404E-02 curvature: -2.63 expect dE=-0.391E-01 dE for cont linesearch -0.340E-04 trial: gam= 0.55684 g(F)= 0.149E-01 g(S)= 0.000E+00 ort = 0.183E-02 (trialstep = 0.350E+00) search vector abs. value= 0.973E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100335529147E+04 -0.12637E-02 -0.13663E+00 1792 0.196E+00 0.317E-01 DAV: 2 -0.100335793124E+04 -0.26398E-02 -0.29108E-02 2112 0.269E-01 0.162E-01 DAV: 3 -0.100335776185E+04 0.16939E-03 -0.56491E-04 2176 0.473E-02 0.911E-02 DAV: 4 -0.100335772445E+04 0.37404E-04 -0.36327E-04 2144 0.376E-02 0.266E-02 DAV: 5 -0.100335772651E+04 -0.20680E-05 -0.64978E-05 2272 0.172E-02 279 F= -.10126787E+04 E0= -.10126787E+04 d E =-.420697E-02 trial-energy change: -0.004207 1 .order -0.004225 -0.005555 -0.002894 step: 0.7306(harm= 0.7306) dis= 0.00840 next Energy= -1012.680276 (dE=-0.580E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100335591320E+04 0.18112E-02 -0.16158E+00 1792 0.213E+00 0.347E-01 DAV: 2 -0.100335904155E+04 -0.31284E-02 -0.34510E-02 2112 0.293E-01 0.176E-01 DAV: 3 -0.100335883794E+04 0.20361E-03 -0.66481E-04 2176 0.515E-02 0.989E-02 DAV: 4 -0.100335878989E+04 0.48054E-04 -0.43292E-04 2048 0.413E-02 0.291E-02 DAV: 5 -0.100335879198E+04 -0.20930E-05 -0.79203E-05 2240 0.190E-02 280 F= -.10126803E+04 E0= -.10126803E+04 d E =-.582855E-02 curvature: -2.24 expect dE=-0.397E-01 dE for cont linesearch -0.511E-05 trial: gam= 1.25611 g(F)= 0.178E-01 g(S)= 0.000E+00 ort = 0.471E-03 (trialstep = 0.240E+00) search vector abs. value= 0.172E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100335998684E+04 -0.11969E-02 -0.10959E+00 1792 0.176E+00 0.264E-01 DAV: 2 -0.100336210073E+04 -0.21139E-02 -0.22784E-02 2048 0.238E-01 0.125E-01 DAV: 3 -0.100336199051E+04 0.11023E-03 -0.37106E-04 2240 0.385E-02 0.717E-02 DAV: 4 -0.100336197642E+04 0.14089E-04 -0.28108E-04 2080 0.326E-02 0.233E-02 DAV: 5 -0.100336198198E+04 -0.55614E-05 -0.47385E-05 2272 0.155E-02 281 F= -.10126840E+04 E0= -.10126840E+04 d E =-.371973E-02 trial-energy change: -0.003720 1 .order -0.003726 -0.004410 -0.003042 step: 0.7751(harm= 0.7751) dis= 0.01197 next Energy= -1012.687417 (dE=-0.711E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100335428581E+04 0.76906E-02 -0.54223E+00 1792 0.390E+00 0.586E-01 DAV: 2 -0.100336467503E+04 -0.10389E-01 -0.11226E-01 2080 0.529E-01 0.278E-01 DAV: 3 -0.100336409310E+04 0.58192E-03 -0.18604E-03 2272 0.855E-02 0.160E-01 DAV: 4 -0.100336396456E+04 0.12854E-03 -0.13939E-03 2080 0.725E-02 0.514E-02 DAV: 5 -0.100336397068E+04 -0.61206E-05 -0.24370E-04 2240 0.345E-02 0.254E-02 DAV: 6 -0.100336398246E+04 -0.11775E-04 -0.67525E-05 2112 0.149E-02 0.139E-02 DAV: 7 -0.100336398682E+04 -0.43645E-05 -0.18244E-06 1536 0.607E-03 282 F= -.10126872E+04 E0= -.10126872E+04 d E =-.690392E-02 curvature: -3.64 expect dE=-0.660E-01 dE for cont linesearch -0.662E-05 trial: gam= 1.04906 g(F)= 0.181E-01 g(S)= 0.000E+00 ort =-0.560E-03 (trialstep = 0.290E+00) search vector abs. value= 0.207E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100336306034E+04 0.92212E-03 -0.19244E+00 1792 0.232E+00 0.380E-01 DAV: 2 -0.100336676896E+04 -0.37086E-02 -0.40473E-02 2048 0.316E-01 0.185E-01 DAV: 3 -0.100336653936E+04 0.22960E-03 -0.70499E-04 2240 0.523E-02 0.108E-01 DAV: 4 -0.100336648440E+04 0.54962E-04 -0.54800E-04 2112 0.468E-02 0.315E-02 DAV: 5 -0.100336648703E+04 -0.26276E-05 -0.10555E-04 2240 0.224E-02 0.166E-02 DAV: 6 -0.100336649222E+04 -0.51935E-05 -0.25190E-05 2112 0.916E-03 283 F= -.10126909E+04 E0= -.10126909E+04 d E =-.367407E-02 trial-energy change: -0.003674 1 .order -0.003613 -0.005081 -0.002146 step: 0.4664(harm= 0.5017) dis= 0.00740 next Energy= -1012.691553 (dE=-0.434E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100336529385E+04 0.11932E-02 -0.71580E-01 1792 0.141E+00 0.234E-01 DAV: 2 -0.100336667447E+04 -0.13806E-02 -0.15056E-02 2080 0.193E-01 0.112E-01 DAV: 3 -0.100336658910E+04 0.85371E-04 -0.25515E-04 2176 0.319E-02 0.651E-02 DAV: 4 -0.100336657030E+04 0.18801E-04 -0.19306E-04 2016 0.284E-02 0.186E-02 DAV: 5 -0.100336657348E+04 -0.31789E-05 -0.38292E-05 2240 0.138E-02 284 F= -.10126917E+04 E0= -.10126917E+04 d E =-.446647E-02 curvature: -2.88 expect dE=-0.297E-01 dE for cont linesearch -0.378E-04 trial: gam= 0.39600 g(F)= 0.103E-01 g(S)= 0.000E+00 ort = 0.165E-02 (trialstep = 0.325E+00) search vector abs. value= 0.440E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100336788547E+04 -0.13152E-02 -0.53631E-01 1792 0.122E+00 0.225E-01 DAV: 2 -0.100336891252E+04 -0.10271E-02 -0.11721E-02 2112 0.172E-01 0.110E-01 DAV: 3 -0.100336883229E+04 0.80235E-04 -0.26473E-04 2176 0.326E-02 0.609E-02 DAV: 4 -0.100336881541E+04 0.16876E-04 -0.15107E-04 2080 0.246E-02 0.186E-02 DAV: 5 -0.100336881810E+04 -0.26912E-05 -0.27101E-05 2176 0.123E-02 285 F= -.10126945E+04 E0= -.10126945E+04 d E =-.279644E-02 trial-energy change: -0.002796 1 .order -0.002807 -0.003565 -0.002048 step: 0.7636(harm= 0.7636) dis= 0.00557 next Energy= -1012.695865 (dE=-0.419E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100336775575E+04 0.10597E-02 -0.97650E-01 1792 0.165E+00 0.303E-01 DAV: 2 -0.100336961725E+04 -0.18615E-02 -0.21315E-02 2112 0.232E-01 0.149E-01 DAV: 3 -0.100336946373E+04 0.15352E-03 -0.48519E-04 2208 0.442E-02 0.819E-02 DAV: 4 -0.100336942254E+04 0.41184E-04 -0.27617E-04 2080 0.334E-02 0.250E-02 DAV: 5 -0.100336942343E+04 -0.88997E-06 -0.53345E-05 2272 0.169E-02 286 F= -.10126958E+04 E0= -.10126958E+04 d E =-.414421E-02 curvature: -1.53 expect dE=-0.234E-01 dE for cont linesearch -0.329E-06 trial: gam= 1.57208 g(F)= 0.153E-01 g(S)= 0.000E+00 ort = 0.972E-04 (trialstep = 0.146E+00) search vector abs. value= 0.124E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100337065495E+04 -0.12324E-02 -0.28919E-01 1856 0.901E-01 0.167E-01 DAV: 2 -0.100337121121E+04 -0.55626E-03 -0.60984E-03 2048 0.123E-01 0.674E-02 DAV: 3 -0.100337117955E+04 0.31664E-04 -0.11029E-04 2208 0.212E-02 0.372E-02 DAV: 4 -0.100337118101E+04 -0.14651E-05 -0.75706E-05 2112 0.168E-02 287 F= -.10126978E+04 E0= -.10126978E+04 d E =-.199473E-02 trial-energy change: -0.001995 1 .order -0.001927 -0.002251 -0.001603 step: 0.3029(harm= 0.5073) dis= 0.00442 next Energy= -1012.698760 (dE=-0.294E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100337190548E+04 -0.72593E-03 -0.33406E-01 1792 0.968E-01 0.180E-01 DAV: 2 -0.100337253840E+04 -0.63293E-03 -0.70472E-03 2144 0.132E-01 0.740E-02 DAV: 3 -0.100337249784E+04 0.40564E-04 -0.13435E-04 2208 0.236E-02 0.408E-02 DAV: 4 -0.100337249549E+04 0.23445E-05 -0.94987E-05 2048 0.190E-02 288 F= -.10126994E+04 E0= -.10126994E+04 d E =-.356334E-02 curvature: -1.39 expect dE=-0.105E-01 dE for cont linesearch -0.582E-03 ZBRENT: increasing intervall opt : 0.6164 next Energy= -1012.700467 (dE=-0.465E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100337105406E+04 0.14438E-02 -0.13345E+00 1792 0.193E+00 0.356E-01 DAV: 2 -0.100337357100E+04 -0.25169E-02 -0.28042E-02 2080 0.263E-01 0.146E-01 DAV: 3 -0.100337339961E+04 0.17139E-03 -0.53592E-04 2176 0.464E-02 0.810E-02 DAV: 4 -0.100337336884E+04 0.30771E-04 -0.37488E-04 2112 0.374E-02 0.292E-02 DAV: 5 -0.100337337014E+04 -0.12993E-05 -0.65964E-05 2368 0.184E-02 289 F= -.10127008E+04 E0= -.10127008E+04 d E =-.494537E-02 curvature: -2.59 expect dE=-0.293E-01 dE for cont linesearch -0.218E-04 trial: gam= 0.62345 g(F)= 0.113E-01 g(S)= 0.000E+00 ort = 0.102E-02 (trialstep = 0.240E+00) search vector abs. value= 0.609E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100337481790E+04 -0.14491E-02 -0.39694E-01 1792 0.105E+00 0.211E-01 DAV: 2 -0.100337561890E+04 -0.80100E-03 -0.89942E-03 2080 0.149E-01 0.108E-01 DAV: 3 -0.100337555705E+04 0.61850E-04 -0.20278E-04 2176 0.300E-02 0.560E-02 DAV: 4 -0.100337554957E+04 0.74797E-05 -0.10882E-04 2048 0.203E-02 0.179E-02 DAV: 5 -0.100337555219E+04 -0.26241E-05 -0.20869E-05 1952 0.111E-02 290 F= -.10127030E+04 E0= -.10127030E+04 d E =-.225979E-02 trial-energy change: -0.002260 1 .order -0.002259 -0.002866 -0.001651 step: 0.5666(harm= 0.5666) dis= 0.00488 next Energy= -1012.704147 (dE=-0.338E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100337523991E+04 0.30966E-03 -0.73379E-01 1792 0.143E+00 0.287E-01 DAV: 2 -0.100337671132E+04 -0.14714E-02 -0.16584E-02 2080 0.203E-01 0.147E-01 DAV: 3 -0.100337659197E+04 0.11935E-03 -0.37760E-04 2144 0.406E-02 0.757E-02 DAV: 4 -0.100337657146E+04 0.20512E-04 -0.20234E-04 2048 0.278E-02 0.241E-02 DAV: 5 -0.100337657265E+04 -0.11941E-05 -0.42629E-05 2208 0.150E-02 291 F= -.10127042E+04 E0= -.10127042E+04 d E =-.338679E-02 curvature: -1.45 expect dE=-0.138E-01 dE for cont linesearch -0.256E-06 trial: gam= 0.91308 g(F)= 0.957E-02 g(S)= 0.000E+00 ort = 0.104E-03 (trialstep = 0.305E+00) search vector abs. value= 0.606E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100337765424E+04 -0.10828E-02 -0.65572E-01 1792 0.135E+00 0.238E-01 DAV: 2 -0.100337890522E+04 -0.12510E-02 -0.14044E-02 2112 0.186E-01 0.120E-01 DAV: 3 -0.100337882350E+04 0.81711E-04 -0.28780E-04 2144 0.330E-02 0.660E-02 DAV: 4 -0.100337881000E+04 0.13509E-04 -0.18233E-04 2016 0.254E-02 0.224E-02 DAV: 5 -0.100337881226E+04 -0.22681E-05 -0.29460E-05 2112 0.126E-02 292 F= -.10127065E+04 E0= -.10127065E+04 d E =-.238190E-02 trial-energy change: -0.002382 1 .order -0.002377 -0.002953 -0.001802 step: 0.7834(harm= 0.7834) dis= 0.00692 next Energy= -1012.707940 (dE=-0.379E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100337723173E+04 0.15783E-02 -0.16056E+00 1792 0.211E+00 0.374E-01 DAV: 2 -0.100338028787E+04 -0.30561E-02 -0.34388E-02 2112 0.291E-01 0.188E-01 DAV: 3 -0.100338007766E+04 0.21021E-03 -0.71036E-04 2176 0.520E-02 0.103E-01 DAV: 4 -0.100338003397E+04 0.43687E-04 -0.45908E-04 2048 0.401E-02 0.352E-02 DAV: 5 -0.100338003408E+04 -0.10661E-06 -0.79463E-05 2368 0.200E-02 293 F= -.10127080E+04 E0= -.10127080E+04 d E =-.382765E-02 curvature: -2.45 expect dE=-0.351E-01 dE for cont linesearch -0.458E-05 trial: gam= 1.39031 g(F)= 0.143E-01 g(S)= 0.000E+00 ort = 0.336E-03 (trialstep = 0.184E+00) search vector abs. value= 0.132E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100338130331E+04 -0.12693E-02 -0.52933E-01 1792 0.122E+00 0.208E-01 DAV: 2 -0.100338232319E+04 -0.10199E-02 -0.11182E-02 2016 0.165E-01 0.891E-02 DAV: 3 -0.100338226328E+04 0.59911E-04 -0.21053E-04 2176 0.285E-02 0.507E-02 DAV: 4 -0.100338225643E+04 0.68504E-05 -0.14848E-04 2080 0.241E-02 0.172E-02 DAV: 5 -0.100338225984E+04 -0.34109E-05 -0.24858E-05 2048 0.113E-02 294 F= -.10127104E+04 E0= -.10127104E+04 d E =-.237816E-02 trial-energy change: -0.002378 1 .order -0.002369 -0.002713 -0.002024 step: 0.7232(harm= 0.7232) dis= 0.00952 next Energy= -1012.713325 (dE=-0.534E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100337669771E+04 0.55587E-02 -0.45783E+00 1792 0.358E+00 0.604E-01 DAV: 2 -0.100338543507E+04 -0.87374E-02 -0.96312E-02 2112 0.486E-01 0.263E-01 DAV: 3 -0.100338487015E+04 0.56492E-03 -0.18676E-03 2176 0.840E-02 0.151E-01 DAV: 4 -0.100338472711E+04 0.14304E-03 -0.13172E-03 2144 0.723E-02 0.507E-02 DAV: 5 -0.100338472657E+04 0.54385E-06 -0.24651E-04 2240 0.333E-02 0.259E-02 DAV: 6 -0.100338473558E+04 -0.90106E-05 -0.59696E-05 2048 0.134E-02 295 F= -.10127133E+04 E0= -.10127133E+04 d E =-.530451E-02 curvature: -3.24 expect dE=-0.414E-01 dE for cont linesearch -0.427E-05 trial: gam= 0.95789 g(F)= 0.128E-01 g(S)= 0.000E+00 ort =-0.418E-03 (trialstep = 0.289E+00) search vector abs. value= 0.133E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100338507261E+04 -0.34605E-03 -0.12923E+00 1792 0.189E+00 0.311E-01 DAV: 2 -0.100338758027E+04 -0.25077E-02 -0.27501E-02 2048 0.259E-01 0.164E-01 DAV: 3 -0.100338742818E+04 0.15209E-03 -0.50744E-04 2208 0.445E-02 0.939E-02 DAV: 4 -0.100338740447E+04 0.23710E-04 -0.38804E-04 2112 0.381E-02 0.283E-02 DAV: 5 -0.100338741041E+04 -0.59388E-05 -0.75933E-05 2304 0.186E-02 296 F= -.10127162E+04 E0= -.10127162E+04 d E =-.290371E-02 trial-energy change: -0.002904 1 .order -0.002881 -0.003585 -0.002176 step: 0.7359(harm= 0.7359) dis= 0.00980 next Energy= -1012.717848 (dE=-0.456E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100338301337E+04 0.43911E-02 -0.30822E+00 1792 0.292E+00 0.482E-01 DAV: 2 -0.100338898956E+04 -0.59762E-02 -0.65627E-02 2080 0.400E-01 0.255E-01 DAV: 3 -0.100338861107E+04 0.37849E-03 -0.12167E-03 2176 0.691E-02 0.146E-01 DAV: 4 -0.100338853527E+04 0.75800E-04 -0.94895E-04 2112 0.591E-02 0.442E-02 DAV: 5 -0.100338853797E+04 -0.27017E-05 -0.18599E-04 2272 0.292E-02 0.204E-02 DAV: 6 -0.100338855018E+04 -0.12210E-04 -0.38489E-05 2112 0.107E-02 0.109E-02 DAV: 7 -0.100338855885E+04 -0.86725E-05 0.17007E-07 1504 0.430E-03 297 F= -.10127177E+04 E0= -.10127177E+04 d E =-.441024E-02 curvature: -3.96 expect dE=-0.710E-01 dE for cont linesearch -0.123E-04 trial: gam= 1.41666 g(F)= 0.179E-01 g(S)= 0.000E+00 ort =-0.642E-03 (trialstep = 0.178E+00) search vector abs. value= 0.284E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100338920541E+04 -0.65524E-03 -0.99417E-01 1792 0.166E+00 0.234E-01 DAV: 2 -0.100339109657E+04 -0.18912E-02 -0.20656E-02 2080 0.224E-01 0.118E-01 DAV: 3 -0.100339099413E+04 0.10243E-03 -0.35087E-04 2240 0.364E-02 0.709E-02 DAV: 4 -0.100339097427E+04 0.19863E-04 -0.28581E-04 2048 0.330E-02 0.252E-02 DAV: 5 -0.100339097820E+04 -0.39316E-05 -0.50842E-05 2240 0.156E-02 298 F= -.10127204E+04 E0= -.10127204E+04 d E =-.268997E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002690 1 .order -0.002668 -0.003027 -0.002308 step: 0.7115(harm= 0.7489) dis= 0.01440 next Energy= -1012.724069 (dE=-0.637E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100337763468E+04 0.13340E-01 -0.89386E+00 1792 0.499E+00 0.703E-01 DAV: 2 -0.100339467959E+04 -0.17045E-01 -0.18542E-01 2080 0.671E-01 0.356E-01 DAV: 3 -0.100339374298E+04 0.93661E-03 -0.31200E-03 2176 0.109E-01 0.214E-01 DAV: 4 -0.100339350999E+04 0.23299E-03 -0.26163E-03 2112 0.990E-02 0.763E-02 DAV: 5 -0.100339350862E+04 0.13782E-05 -0.49267E-04 2368 0.475E-02 0.333E-02 DAV: 6 -0.100339353362E+04 -0.25003E-04 -0.10730E-04 2112 0.174E-02 0.184E-02 DAV: 7 -0.100339354805E+04 -0.14435E-04 -0.32641E-06 1440 0.638E-03 0.103E-02 DAV: 8 -0.100339357245E+04 -0.24393E-04 -0.65961E-06 1504 0.632E-03 0.325E-03 DAV: 9 -0.100339358549E+04 -0.13044E-04 0.59203E-07 1536 0.309E-03 0.159E-03 DAV: 10 -0.100339359900E+04 -0.13513E-04 0.16105E-06 1440 0.171E-03 0.118E-03 DAV: 11 -0.100339361262E+04 -0.13620E-04 0.17927E-06 1472 0.165E-03 0.751E-04 DAV: 12 -0.100339362239E+04 -0.97691E-05 0.18638E-06 1472 0.143E-03 299 F= -.10127239E+04 E0= -.10127239E+04 d E =-.616221E-02 curvature: -6.22 expect dE=-0.105E+00 dE for cont linesearch -0.717E-05 trial: gam= 0.80529 g(F)= 0.169E-01 g(S)= 0.000E+00 ort = 0.572E-03 (trialstep = 0.285E+00) search vector abs. value= 0.202E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100339376801E+04 -0.15538E-03 -0.18181E+00 1792 0.225E+00 0.373E-01 DAV: 2 -0.100339725721E+04 -0.34892E-02 -0.39131E-02 2048 0.311E-01 0.216E-01 DAV: 3 -0.100339702284E+04 0.23437E-03 -0.79044E-04 2208 0.547E-02 0.123E-01 DAV: 4 -0.100339696608E+04 0.56762E-04 -0.58911E-04 2048 0.467E-02 0.395E-02 DAV: 5 -0.100339696302E+04 0.30624E-05 -0.11094E-04 2336 0.230E-02 0.170E-02 DAV: 6 -0.100339696643E+04 -0.34128E-05 -0.20975E-05 1984 0.828E-03 300 F= -.10127274E+04 E0= -.10127274E+04 d E =-.352801E-02 trial-energy change: -0.003528 1 .order -0.003549 -0.004951 -0.002146 step: 0.5023(harm= 0.5023) dis= 0.00875 next Energy= -1012.728227 (dE=-0.437E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100339577885E+04 0.11842E-02 -0.10648E+00 1792 0.172E+00 0.286E-01 DAV: 2 -0.100339783352E+04 -0.20547E-02 -0.22995E-02 2080 0.238E-01 0.164E-01 DAV: 3 -0.100339769753E+04 0.13598E-03 -0.45709E-04 2240 0.418E-02 0.936E-02 DAV: 4 -0.100339766658E+04 0.30956E-04 -0.33931E-04 2048 0.359E-02 0.300E-02 DAV: 5 -0.100339766768E+04 -0.10990E-05 -0.65287E-05 2208 0.179E-02 301 F= -.10127282E+04 E0= -.10127282E+04 d E =-.437152E-02 curvature: -2.91 expect dE=-0.274E-01 dE for cont linesearch -0.145E-06 trial: gam= 0.60074 g(F)= 0.939E-02 g(S)= 0.000E+00 ort = 0.100E-03 (trialstep = 0.328E+00) search vector abs. value= 0.824E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100339818843E+04 -0.52185E-03 -0.94834E-01 1792 0.162E+00 0.278E-01 DAV: 2 -0.100340004975E+04 -0.18613E-02 -0.20550E-02 2080 0.224E-01 0.155E-01 DAV: 3 -0.100339993370E+04 0.11605E-03 -0.40419E-04 2176 0.397E-02 0.863E-02 DAV: 4 -0.100339991276E+04 0.20940E-04 -0.28582E-04 2016 0.327E-02 0.269E-02 DAV: 5 -0.100339991475E+04 -0.19934E-05 -0.56845E-05 2304 0.164E-02 302 F= -.10127306E+04 E0= -.10127306E+04 d E =-.236200E-02 trial-energy change: -0.002362 1 .order -0.002379 -0.003101 -0.001658 step: 0.7052(harm= 0.7052) dis= 0.00856 next Energy= -1012.731562 (dE=-0.333E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100339839948E+04 0.15133E-02 -0.12524E+00 1792 0.186E+00 0.319E-01 DAV: 2 -0.100340085183E+04 -0.24524E-02 -0.27123E-02 2080 0.257E-01 0.178E-01 DAV: 3 -0.100340069462E+04 0.15721E-03 -0.53526E-04 2208 0.457E-02 0.993E-02 DAV: 4 -0.100340066224E+04 0.32380E-04 -0.37921E-04 2048 0.379E-02 0.308E-02 DAV: 5 -0.100340066409E+04 -0.18462E-05 -0.77467E-05 2272 0.192E-02 303 F= -.10127315E+04 E0= -.10127315E+04 d E =-.324566E-02 curvature: -3.07 expect dE=-0.351E-01 dE for cont linesearch -0.821E-07 trial: gam= 1.21268 g(F)= 0.114E-01 g(S)= 0.000E+00 ort =-0.469E-04 (trialstep = 0.251E+00) search vector abs. value= 0.132E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100340111924E+04 -0.45700E-03 -0.88996E-01 1792 0.158E+00 0.244E-01 DAV: 2 -0.100340284725E+04 -0.17280E-02 -0.18797E-02 2048 0.214E-01 0.116E-01 DAV: 3 -0.100340274747E+04 0.99788E-04 -0.32151E-04 2176 0.359E-02 0.664E-02 DAV: 4 -0.100340273320E+04 0.14267E-04 -0.23952E-04 2048 0.303E-02 0.233E-02 DAV: 5 -0.100340273965E+04 -0.64477E-05 -0.45767E-05 2272 0.150E-02 304 F= -.10127338E+04 E0= -.10127338E+04 d E =-.231826E-02 trial-energy change: -0.002318 1 .order -0.002341 -0.002855 -0.001827 step: 0.6969(harm= 0.6969) dis= 0.01132 next Energy= -1012.735440 (dE=-0.396E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100339887718E+04 0.38560E-02 -0.28112E+00 1792 0.280E+00 0.433E-01 DAV: 2 -0.100340431304E+04 -0.54359E-02 -0.59149E-02 2080 0.381E-01 0.207E-01 DAV: 3 -0.100340398682E+04 0.32622E-03 -0.10250E-03 2176 0.637E-02 0.118E-01 DAV: 4 -0.100340391818E+04 0.68636E-04 -0.76359E-04 2048 0.540E-02 0.413E-02 DAV: 5 -0.100340392503E+04 -0.68507E-05 -0.14966E-04 2272 0.263E-02 0.182E-02 DAV: 6 -0.100340393773E+04 -0.12698E-04 -0.26468E-05 2048 0.921E-03 0.103E-02 DAV: 7 -0.100340394860E+04 -0.10871E-04 0.64829E-07 1472 0.385E-03 0.564E-03 DAV: 8 -0.100340396613E+04 -0.17535E-04 -0.55065E-07 1472 0.429E-03 0.184E-03 DAV: 9 -0.100340397658E+04 -0.10446E-04 0.12458E-06 1536 0.240E-03 0.127E-03 DAV: 10 -0.100340398527E+04 -0.86930E-05 0.20509E-06 1472 0.135E-03 305 F= -.10127355E+04 E0= -.10127355E+04 d E =-.399777E-02 curvature: -4.06 expect dE=-0.431E-01 dE for cont linesearch -0.421E-05 trial: gam= 0.88466 g(F)= 0.106E-01 g(S)= 0.000E+00 ort = 0.371E-03 (trialstep = 0.340E+00) search vector abs. value= 0.115E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100340357917E+04 0.39741E-03 -0.14418E+00 1792 0.201E+00 0.377E-01 DAV: 2 -0.100340641420E+04 -0.28350E-02 -0.31295E-02 2080 0.278E-01 0.193E-01 DAV: 3 -0.100340621426E+04 0.19995E-03 -0.62343E-04 2208 0.504E-02 0.104E-01 DAV: 4 -0.100340618341E+04 0.30849E-04 -0.41686E-04 2144 0.390E-02 0.304E-02 DAV: 5 -0.100340618480E+04 -0.13876E-05 -0.79291E-05 2272 0.196E-02 306 F= -.10127380E+04 E0= -.10127380E+04 d E =-.254123E-02 trial-energy change: -0.002541 1 .order -0.002586 -0.003729 -0.001443 step: 0.6122(harm= 0.5547) dis= 0.00953 next Energy= -1012.738568 (dE=-0.310E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100340457163E+04 0.16118E-02 -0.92155E-01 1792 0.161E+00 0.303E-01 DAV: 2 -0.100340639696E+04 -0.18253E-02 -0.20084E-02 2048 0.222E-01 0.154E-01 DAV: 3 -0.100340627199E+04 0.12497E-03 -0.39033E-04 2176 0.403E-02 0.827E-02 DAV: 4 -0.100340625568E+04 0.16310E-04 -0.25884E-04 2016 0.312E-02 0.240E-02 DAV: 5 -0.100340625945E+04 -0.37736E-05 -0.50810E-05 2240 0.160E-02 307 F= -.10127384E+04 E0= -.10127384E+04 d E =-.288908E-02 curvature: -2.70 expect dE=-0.297E-01 dE for cont linesearch -0.379E-04 trial: gam= 1.20711 g(F)= 0.110E-01 g(S)= 0.000E+00 ort =-0.127E-02 (trialstep = 0.259E+00) search vector abs. value= 0.175E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100340583416E+04 0.42152E-03 -0.12290E+00 1792 0.185E+00 0.255E-01 DAV: 2 -0.100340818151E+04 -0.23474E-02 -0.25309E-02 2016 0.249E-01 0.138E-01 DAV: 3 -0.100340805697E+04 0.12454E-03 -0.41216E-04 2176 0.400E-02 0.833E-02 DAV: 4 -0.100340803606E+04 0.20909E-04 -0.36097E-04 2048 0.371E-02 0.260E-02 DAV: 5 -0.100340804025E+04 -0.41908E-05 -0.66132E-05 2304 0.176E-02 308 F= -.10127403E+04 E0= -.10127403E+04 d E =-.198750E-02 trial-energy change: -0.001987 1 .order -0.002041 -0.002447 -0.001635 step: 0.7792(harm= 0.7792) dis= 0.01599 next Energy= -1012.742049 (dE=-0.369E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100340039647E+04 0.76396E-02 -0.49847E+00 1792 0.372E+00 0.512E-01 DAV: 2 -0.100340990591E+04 -0.95094E-02 -0.10257E-01 2080 0.501E-01 0.279E-01 DAV: 3 -0.100340938840E+04 0.51752E-03 -0.16808E-03 2176 0.805E-02 0.168E-01 DAV: 4 -0.100340927080E+04 0.11760E-03 -0.14839E-03 2048 0.752E-02 0.527E-02 DAV: 5 -0.100340927657E+04 -0.57716E-05 -0.27874E-04 2304 0.357E-02 0.254E-02 DAV: 6 -0.100340929297E+04 -0.16403E-04 -0.67712E-05 2016 0.140E-02 0.138E-02 DAV: 7 -0.100340930392E+04 -0.10943E-04 -0.12884E-06 1504 0.517E-03 0.769E-03 DAV: 8 -0.100340932363E+04 -0.19711E-04 -0.32589E-06 1440 0.503E-03 0.264E-03 DAV: 9 -0.100340933237E+04 -0.87417E-05 0.10191E-06 1536 0.258E-03 309 F= -.10127421E+04 E0= -.10127421E+04 d E =-.369673E-02 curvature: -7.22 expect dE=-0.129E+00 dE for cont linesearch -0.202E-05 trial: gam= 1.18823 g(F)= 0.179E-01 g(S)= 0.000E+00 ort = 0.222E-03 (trialstep = 0.239E+00) search vector abs. value= 0.266E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100340996677E+04 -0.64314E-03 -0.16032E+00 1792 0.212E+00 0.317E-01 DAV: 2 -0.100341302584E+04 -0.30591E-02 -0.33560E-02 2048 0.288E-01 0.173E-01 DAV: 3 -0.100341284575E+04 0.18009E-03 -0.59497E-04 2176 0.476E-02 0.101E-01 DAV: 4 -0.100341280830E+04 0.37453E-04 -0.48257E-04 2048 0.426E-02 0.316E-02 DAV: 5 -0.100341281140E+04 -0.31030E-05 -0.86706E-05 2304 0.202E-02 310 F= -.10127456E+04 E0= -.10127456E+04 d E =-.350850E-02 trial-energy change: -0.003509 1 .order -0.003538 -0.004334 -0.002741 step: 0.6504(harm= 0.6504) dis= 0.01628 next Energy= -1012.747954 (dE=-0.589E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100340668842E+04 0.61199E-02 -0.47422E+00 1792 0.364E+00 0.548E-01 DAV: 2 -0.100341578739E+04 -0.90990E-02 -0.99501E-02 2112 0.496E-01 0.298E-01 DAV: 3 -0.100341526388E+04 0.52351E-03 -0.17484E-03 2176 0.819E-02 0.174E-01 DAV: 4 -0.100341514866E+04 0.11522E-03 -0.14225E-03 2080 0.731E-02 0.544E-02 DAV: 5 -0.100341515274E+04 -0.40836E-05 -0.26105E-04 2304 0.348E-02 0.260E-02 DAV: 6 -0.100341516900E+04 -0.16260E-04 -0.64381E-05 2080 0.139E-02 0.135E-02 DAV: 7 -0.100341518038E+04 -0.11375E-04 -0.12561E-06 1504 0.526E-03 0.776E-03 DAV: 8 -0.100341520123E+04 -0.20849E-04 -0.32398E-06 1536 0.523E-03 0.273E-03 DAV: 9 -0.100341521149E+04 -0.10265E-04 0.10452E-06 1536 0.265E-03 0.156E-03 DAV: 10 -0.100341522284E+04 -0.11351E-04 0.17292E-06 1472 0.166E-03 0.112E-03 DAV: 11 -0.100341523540E+04 -0.12552E-04 0.18911E-06 1504 0.163E-03 0.755E-04 DAV: 12 -0.100341524683E+04 -0.11437E-04 0.18072E-06 1472 0.162E-03 0.457E-04 DAV: 13 -0.100341525370E+04 -0.68659E-05 0.20545E-06 1504 0.104E-03 311 F= -.10127481E+04 E0= -.10127481E+04 d E =-.600612E-02 curvature: -4.77 expect dE=-0.576E-01 dE for cont linesearch -0.584E-05 trial: gam= 0.74668 g(F)= 0.121E-01 g(S)= 0.000E+00 ort = 0.571E-03 (trialstep = 0.321E+00) search vector abs. value= 0.161E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100341487186E+04 0.37497E-03 -0.17349E+00 1792 0.220E+00 0.376E-01 DAV: 2 -0.100341821670E+04 -0.33448E-02 -0.37516E-02 2080 0.306E-01 0.198E-01 DAV: 3 -0.100341800762E+04 0.20909E-03 -0.74535E-04 2208 0.533E-02 0.109E-01 DAV: 4 -0.100341796275E+04 0.44873E-04 -0.48750E-04 2048 0.416E-02 0.359E-02 DAV: 5 -0.100341796163E+04 0.11149E-05 -0.81276E-05 2336 0.208E-02 312 F= -.10127509E+04 E0= -.10127509E+04 d E =-.288461E-02 trial-energy change: -0.002885 1 .order -0.002925 -0.004014 -0.001836 step: 0.6741(harm= 0.5922) dis= 0.01348 next Energy= -1012.751904 (dE=-0.384E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100341457725E+04 0.33855E-02 -0.20887E+00 1792 0.242E+00 0.414E-01 DAV: 2 -0.100341863087E+04 -0.40536E-02 -0.45308E-02 2080 0.336E-01 0.217E-01 DAV: 3 -0.100341838278E+04 0.24808E-03 -0.88278E-04 2208 0.584E-02 0.120E-01 DAV: 4 -0.100341833528E+04 0.47506E-04 -0.58584E-04 2048 0.458E-02 0.392E-02 DAV: 5 -0.100341833903E+04 -0.37540E-05 -0.10063E-04 2304 0.232E-02 0.168E-02 DAV: 6 -0.100341834913E+04 -0.10099E-04 -0.23008E-05 1920 0.880E-03 0.919E-03 DAV: 7 -0.100341835712E+04 -0.79876E-05 0.63666E-07 1472 0.357E-03 313 F= -.10127515E+04 E0= -.10127515E+04 d E =-.347488E-02 curvature: -3.47 expect dE=-0.564E-01 dE for cont linesearch -0.103E-03 ZBRENT: interpolating opt : 0.5764 next Energy= -1012.751647 (dE=-0.358E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100341823643E+04 0.11270E-03 -0.16002E-01 1792 0.669E-01 0.114E-01 DAV: 2 -0.100341855269E+04 -0.31626E-03 -0.34520E-03 2112 0.926E-02 0.608E-02 DAV: 3 -0.100341854087E+04 0.11820E-04 -0.65705E-05 2176 0.162E-02 0.335E-02 DAV: 4 -0.100341854679E+04 -0.59152E-05 -0.43767E-05 2048 0.127E-02 314 F= -.10127517E+04 E0= -.10127517E+04 d E =-.361050E-02 curvature: -3.60 expect dE=-0.412E-01 dE for cont linesearch -0.113E-04 trial: gam= 1.01417 g(F)= 0.114E-01 g(S)= 0.000E+00 ort = 0.712E-03 (trialstep = 0.336E+00) search vector abs. value= 0.179E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100341730746E+04 0.12334E-02 -0.21495E+00 1792 0.245E+00 0.359E-01 DAV: 2 -0.100342138246E+04 -0.40750E-02 -0.44570E-02 2048 0.332E-01 0.175E-01 DAV: 3 -0.100342114930E+04 0.23317E-03 -0.77058E-04 2176 0.530E-02 0.104E-01 DAV: 4 -0.100342108805E+04 0.61250E-04 -0.60018E-04 2080 0.480E-02 0.333E-02 DAV: 5 -0.100342108940E+04 -0.13524E-05 -0.10456E-04 2240 0.223E-02 0.170E-02 DAV: 6 -0.100342109406E+04 -0.46608E-05 -0.28506E-05 2080 0.961E-03 315 F= -.10127547E+04 E0= -.10127547E+04 d E =-.301293E-02 trial-energy change: -0.003013 1 .order -0.003128 -0.004084 -0.002172 step: 0.7174(harm= 0.7174) dis= 0.01577 next Energy= -1012.756037 (dE=-0.436E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100341706119E+04 0.40282E-02 -0.27753E+00 1792 0.278E+00 0.412E-01 DAV: 2 -0.100342234081E+04 -0.52796E-02 -0.57739E-02 2016 0.377E-01 0.200E-01 DAV: 3 -0.100342204362E+04 0.29719E-03 -0.99769E-04 2208 0.606E-02 0.118E-01 DAV: 4 -0.100342197204E+04 0.71580E-04 -0.78067E-04 2048 0.548E-02 0.383E-02 DAV: 5 -0.100342197817E+04 -0.61291E-05 -0.13800E-04 2176 0.257E-02 0.195E-02 DAV: 6 -0.100342198924E+04 -0.11067E-04 -0.38274E-05 2144 0.110E-02 0.111E-02 DAV: 7 -0.100342199723E+04 -0.79943E-05 0.79777E-08 1536 0.440E-03 316 F= -.10127561E+04 E0= -.10127561E+04 d E =-.444901E-02 curvature: -5.27 expect dE=-0.768E-01 dE for cont linesearch -0.215E-04 trial: gam= 1.13916 g(F)= 0.146E-01 g(S)= 0.000E+00 ort = 0.853E-03 (trialstep = 0.297E+00) search vector abs. value= 0.248E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100342067052E+04 0.13187E-02 -0.23144E+00 1792 0.255E+00 0.405E-01 DAV: 2 -0.100342510944E+04 -0.44389E-02 -0.48527E-02 2080 0.346E-01 0.207E-01 DAV: 3 -0.100342483584E+04 0.27360E-03 -0.86218E-04 2144 0.583E-02 0.119E-01 DAV: 4 -0.100342478649E+04 0.49343E-04 -0.65177E-04 2112 0.498E-02 0.351E-02 DAV: 5 -0.100342479371E+04 -0.72161E-05 -0.11760E-04 2272 0.238E-02 0.172E-02 DAV: 6 -0.100342480443E+04 -0.10715E-04 -0.26950E-05 2080 0.913E-03 0.976E-03 DAV: 7 -0.100342481185E+04 -0.74203E-05 0.68834E-07 1504 0.379E-03 317 F= -.10127595E+04 E0= -.10127595E+04 d E =-.340423E-02 trial-energy change: -0.003404 1 .order -0.003398 -0.004609 -0.002187 step: 0.5644(harm= 0.5644) dis= 0.01452 next Energy= -1012.760510 (dE=-0.439E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100342192977E+04 0.28747E-02 -0.18873E+00 1792 0.230E+00 0.366E-01 DAV: 2 -0.100342554371E+04 -0.36139E-02 -0.39568E-02 2080 0.313E-01 0.187E-01 DAV: 3 -0.100342531912E+04 0.22458E-03 -0.70513E-04 2144 0.528E-02 0.107E-01 DAV: 4 -0.100342527756E+04 0.41558E-04 -0.52835E-04 2080 0.452E-02 0.317E-02 DAV: 5 -0.100342528380E+04 -0.62362E-05 -0.96110E-05 2208 0.216E-02 318 F= -.10127605E+04 E0= -.10127605E+04 d E =-.441350E-02 curvature: -4.51 expect dE=-0.491E-01 dE for cont linesearch -0.361E-05 trial: gam= 0.81929 g(F)= 0.109E-01 g(S)= 0.000E+00 ort = 0.446E-03 (trialstep = 0.350E+00) search vector abs. value= 0.178E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100342358984E+04 0.16877E-02 -0.22713E+00 1792 0.251E+00 0.360E-01 DAV: 2 -0.100342798817E+04 -0.43983E-02 -0.47334E-02 2048 0.339E-01 0.187E-01 DAV: 3 -0.100342775807E+04 0.23010E-03 -0.75578E-04 2208 0.547E-02 0.109E-01 DAV: 4 -0.100342771868E+04 0.39385E-04 -0.57020E-04 2112 0.463E-02 0.357E-02 DAV: 5 -0.100342772953E+04 -0.10848E-04 -0.10594E-04 2304 0.229E-02 0.155E-02 DAV: 6 -0.100342774277E+04 -0.13240E-04 -0.19882E-05 1952 0.789E-03 0.844E-03 DAV: 7 -0.100342775282E+04 -0.10052E-04 0.80318E-07 1536 0.329E-03 0.450E-03 DAV: 8 -0.100342776799E+04 -0.15166E-04 -0.55422E-08 1472 0.325E-03 0.172E-03 DAV: 9 -0.100342777479E+04 -0.67996E-05 0.18491E-06 1536 0.164E-03 319 F= -.10127636E+04 E0= -.10127636E+04 d E =-.309849E-02 trial-energy change: -0.003098 1 .order -0.003102 -0.003937 -0.002268 step: 0.8263(harm= 0.8263) dis= 0.01869 next Energy= -1012.765183 (dE=-0.464E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100342071197E+04 0.70560E-02 -0.42022E+00 1792 0.342E+00 0.488E-01 DAV: 2 -0.100342879383E+04 -0.80819E-02 -0.87183E-02 2048 0.460E-01 0.255E-01 DAV: 3 -0.100342835257E+04 0.44126E-03 -0.14136E-03 2176 0.743E-02 0.148E-01 DAV: 4 -0.100342825207E+04 0.10050E-03 -0.10504E-03 2112 0.629E-02 0.486E-02 DAV: 5 -0.100342826032E+04 -0.82541E-05 -0.19409E-04 2304 0.305E-02 0.213E-02 DAV: 6 -0.100342827405E+04 -0.13733E-04 -0.39149E-05 2080 0.107E-02 0.118E-02 DAV: 7 -0.100342828337E+04 -0.93103E-05 -0.46383E-08 1504 0.431E-03 320 F= -.10127650E+04 E0= -.10127650E+04 d E =-.443406E-02 curvature: -6.55 expect dE=-0.124E+00 dE for cont linesearch -0.124E-04 trial: gam= 1.79334 g(F)= 0.189E-01 g(S)= 0.000E+00 ort =-0.581E-03 (trialstep = 0.135E+00) search vector abs. value= 0.591E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100342790442E+04 0.36963E-03 -0.11406E+00 1792 0.178E+00 0.231E-01 DAV: 2 -0.100343007694E+04 -0.21725E-02 -0.23350E-02 2112 0.238E-01 0.125E-01 DAV: 3 -0.100342996665E+04 0.11028E-03 -0.35383E-04 2144 0.360E-02 0.758E-02 DAV: 4 -0.100342994374E+04 0.22916E-04 -0.29860E-04 2048 0.343E-02 0.237E-02 DAV: 5 -0.100342995148E+04 -0.77433E-05 -0.55809E-05 2208 0.159E-02 321 F= -.10127672E+04 E0= -.10127672E+04 d E =-.218838E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002188 1 .order -0.002157 -0.002406 -0.001908 step: 0.5381(harm= 0.6507) dis= 0.02245 next Energy= -1012.770790 (dE=-0.582E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100341339100E+04 0.16553E-01 -0.10254E+01 1792 0.533E+00 0.694E-01 DAV: 2 -0.100343298393E+04 -0.19593E-01 -0.20942E-01 2080 0.712E-01 0.374E-01 DAV: 3 -0.100343199420E+04 0.98973E-03 -0.31588E-03 2176 0.108E-01 0.226E-01 DAV: 4 -0.100343172676E+04 0.26745E-03 -0.26838E-03 2048 0.102E-01 0.709E-02 DAV: 5 -0.100343175126E+04 -0.24503E-04 -0.51448E-04 2240 0.477E-02 0.346E-02 DAV: 6 -0.100343178114E+04 -0.29884E-04 -0.11407E-04 2144 0.180E-02 0.187E-02 DAV: 7 -0.100343179996E+04 -0.18811E-04 -0.52582E-06 1504 0.736E-03 0.101E-02 DAV: 8 -0.100343183281E+04 -0.32854E-04 -0.76803E-06 1472 0.690E-03 0.341E-03 DAV: 9 -0.100343184748E+04 -0.14672E-04 -0.86371E-08 1536 0.345E-03 0.192E-03 DAV: 10 -0.100343186500E+04 -0.17513E-04 0.10269E-06 1504 0.222E-03 0.148E-03 DAV: 11 -0.100343188200E+04 -0.17005E-04 0.15091E-06 1504 0.205E-03 0.101E-03 DAV: 12 -0.100343189455E+04 -0.12554E-04 0.13790E-06 1568 0.187E-03 0.643E-04 DAV: 13 -0.100343190164E+04 -0.70863E-05 0.20951E-06 1504 0.103E-03 322 F= -.10127707E+04 E0= -.10127707E+04 d E =-.570554E-02 curvature: -10.23 expect dE=-0.158E+00 dE for cont linesearch -0.206E-03 ZBRENT: extrapolating opt : 0.6675 next Energy= -1012.770901 (dE=-0.593E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100342973764E+04 0.21569E-02 -0.10542E+00 1792 0.171E+00 0.221E-01 DAV: 2 -0.100343174335E+04 -0.20057E-02 -0.21536E-02 2048 0.228E-01 0.120E-01 DAV: 3 -0.100343164047E+04 0.10288E-03 -0.32672E-04 2144 0.347E-02 0.729E-02 DAV: 4 -0.100343161405E+04 0.26416E-04 -0.27547E-04 2048 0.328E-02 0.228E-02 DAV: 5 -0.100343161596E+04 -0.19084E-05 -0.50640E-05 2240 0.153E-02 323 F= -.10127709E+04 E0= -.10127709E+04 d E =-.592378E-02 curvature: -11.10 expect dE=-0.228E+00 dE for cont linesearch -0.786E-08 trial: gam= 0.80518 g(F)= 0.205E-01 g(S)= 0.000E+00 ort = 0.205E-04 (trialstep = 0.241E+00) search vector abs. value= 0.403E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100342992977E+04 0.16843E-02 -0.25437E+00 1792 0.266E+00 0.382E-01 DAV: 2 -0.100343479980E+04 -0.48700E-02 -0.53076E-02 2080 0.361E-01 0.203E-01 DAV: 3 -0.100343451896E+04 0.28084E-03 -0.91289E-04 2176 0.592E-02 0.120E-01 DAV: 4 -0.100343445407E+04 0.64890E-04 -0.70052E-04 2048 0.519E-02 0.368E-02 DAV: 5 -0.100343446103E+04 -0.69656E-05 -0.12969E-04 2208 0.244E-02 0.180E-02 DAV: 6 -0.100343447062E+04 -0.95856E-05 -0.28896E-05 2048 0.945E-03 324 F= -.10127746E+04 E0= -.10127746E+04 d E =-.367274E-02 trial-energy change: -0.003673 1 .order -0.003675 -0.004958 -0.002393 step: 0.4660(harm= 0.4660) dis= 0.01811 next Energy= -1012.775687 (dE=-0.479E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100343097774E+04 0.34833E-02 -0.22149E+00 1792 0.249E+00 0.357E-01 DAV: 2 -0.100343521571E+04 -0.42380E-02 -0.46185E-02 2048 0.336E-01 0.189E-01 DAV: 3 -0.100343497129E+04 0.24442E-03 -0.79615E-04 2176 0.551E-02 0.112E-01 DAV: 4 -0.100343491686E+04 0.54438E-04 -0.60053E-04 2048 0.483E-02 0.340E-02 DAV: 5 -0.100343492690E+04 -0.10040E-04 -0.11318E-04 2208 0.228E-02 0.169E-02 DAV: 6 -0.100343493837E+04 -0.11472E-04 -0.24273E-05 2048 0.881E-03 0.902E-03 DAV: 7 -0.100343494721E+04 -0.88413E-05 0.63058E-07 1504 0.378E-03 325 F= -.10127758E+04 E0= -.10127758E+04 d E =-.491586E-02 curvature: -4.57 expect dE=-0.551E-01 dE for cont linesearch -0.105E-04 trial: gam= 0.52646 g(F)= 0.121E-01 g(S)= 0.000E+00 ort = 0.963E-03 (trialstep = 0.286E+00) search vector abs. value= 0.125E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100343532275E+04 -0.38438E-03 -0.10582E+00 1792 0.172E+00 0.291E-01 DAV: 2 -0.100343734985E+04 -0.20271E-02 -0.22689E-02 2080 0.237E-01 0.140E-01 DAV: 3 -0.100343721937E+04 0.13047E-03 -0.45599E-04 2208 0.428E-02 0.775E-02 DAV: 4 -0.100343719883E+04 0.20547E-04 -0.29339E-04 2080 0.328E-02 0.275E-02 DAV: 5 -0.100343720258E+04 -0.37509E-05 -0.49265E-05 2272 0.167E-02 326 F= -.10127787E+04 E0= -.10127787E+04 d E =-.286449E-02 trial-energy change: -0.002864 1 .order -0.002856 -0.003595 -0.002118 step: 0.6964(harm= 0.6964) dis= 0.01516 next Energy= -1012.780187 (dE=-0.438E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100343385377E+04 0.33451E-02 -0.21737E+00 1792 0.247E+00 0.419E-01 DAV: 2 -0.100343803501E+04 -0.41812E-02 -0.46626E-02 2048 0.339E-01 0.201E-01 DAV: 3 -0.100343776381E+04 0.27121E-03 -0.92829E-04 2208 0.616E-02 0.111E-01 DAV: 4 -0.100343771411E+04 0.49691E-04 -0.60303E-04 2112 0.471E-02 0.394E-02 DAV: 5 -0.100343771711E+04 -0.29958E-05 -0.10719E-04 2304 0.245E-02 0.172E-02 DAV: 6 -0.100343772741E+04 -0.10297E-04 -0.25365E-05 2048 0.940E-03 0.996E-03 DAV: 7 -0.100343773514E+04 -0.77366E-05 0.86334E-07 1504 0.375E-03 327 F= -.10127801E+04 E0= -.10127801E+04 d E =-.426843E-02 curvature: -3.46 expect dE=-0.568E-01 dE for cont linesearch -0.757E-05 trial: gam= 1.50335 g(F)= 0.164E-01 g(S)= 0.000E+00 ort =-0.523E-03 (trialstep = 0.155E+00) search vector abs. value= 0.297E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100343784495E+04 -0.11754E-03 -0.74990E-01 1792 0.145E+00 0.209E-01 DAV: 2 -0.100343924949E+04 -0.14045E-02 -0.15530E-02 2048 0.196E-01 0.107E-01 DAV: 3 -0.100343916970E+04 0.79795E-04 -0.27380E-04 2208 0.321E-02 0.641E-02 DAV: 4 -0.100343916030E+04 0.93998E-05 -0.23678E-04 2112 0.296E-02 0.216E-02 DAV: 5 -0.100343916422E+04 -0.39295E-05 -0.37133E-05 2240 0.141E-02 328 F= -.10127822E+04 E0= -.10127822E+04 d E =-.214619E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002146 1 .order -0.002135 -0.002419 -0.001852 step: 0.6190(harm= 0.6597) dis= 0.02214 next Energy= -1012.785236 (dE=-0.516E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100342803243E+04 0.11128E-01 -0.67425E+00 1792 0.435E+00 0.628E-01 DAV: 2 -0.100344071864E+04 -0.12686E-01 -0.13960E-01 2048 0.586E-01 0.321E-01 DAV: 3 -0.100343997916E+04 0.73948E-03 -0.24434E-03 2176 0.962E-02 0.193E-01 DAV: 4 -0.100343982641E+04 0.15275E-03 -0.21690E-03 2112 0.888E-02 0.653E-02 DAV: 5 -0.100343982541E+04 0.10033E-05 -0.35731E-04 2272 0.426E-02 0.312E-02 DAV: 6 -0.100343984777E+04 -0.22362E-04 -0.11852E-04 2144 0.190E-02 0.178E-02 DAV: 7 -0.100343985732E+04 -0.95548E-05 -0.40508E-06 1536 0.660E-03 329 F= -.10127851E+04 E0= -.10127851E+04 d E =-.498936E-02 curvature: -6.23 expect dE=-0.796E-01 dE for cont linesearch -0.201E-05 trial: gam= 0.53963 g(F)= 0.128E-01 g(S)= 0.000E+00 ort = 0.310E-03 (trialstep = 0.248E+00) search vector abs. value= 0.996E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100344036699E+04 -0.51922E-03 -0.67175E-01 1792 0.138E+00 0.222E-01 DAV: 2 -0.100344165907E+04 -0.12921E-02 -0.14370E-02 2112 0.190E-01 0.116E-01 DAV: 3 -0.100344156438E+04 0.94691E-04 -0.28947E-04 2176 0.342E-02 0.671E-02 DAV: 4 -0.100344154619E+04 0.18187E-04 -0.19752E-04 2080 0.289E-02 0.189E-02 DAV: 5 -0.100344155294E+04 -0.67416E-05 -0.38003E-05 2176 0.134E-02 330 F= -.10127875E+04 E0= -.10127875E+04 d E =-.242428E-02 trial-energy change: -0.002424 1 .order -0.002413 -0.003207 -0.001619 step: 0.5002(harm= 0.5002) dis= 0.01172 next Energy= -1012.788308 (dE=-0.324E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100344039281E+04 0.11534E-02 -0.69736E-01 1792 0.141E+00 0.228E-01 DAV: 2 -0.100344174102E+04 -0.13482E-02 -0.14948E-02 2112 0.194E-01 0.118E-01 DAV: 3 -0.100344164166E+04 0.99361E-04 -0.29414E-04 2208 0.351E-02 0.681E-02 DAV: 4 -0.100344162041E+04 0.21244E-04 -0.20670E-04 2112 0.297E-02 0.195E-02 DAV: 5 -0.100344162559E+04 -0.51799E-05 -0.41137E-05 2144 0.142E-02 331 F= -.10127883E+04 E0= -.10127883E+04 d E =-.324038E-02 curvature: -1.92 expect dE=-0.200E-01 dE for cont linesearch -0.299E-06 trial: gam= 0.87493 g(F)= 0.104E-01 g(S)= 0.000E+00 ort = 0.124E-03 (trialstep = 0.298E+00) search vector abs. value= 0.869E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100344215919E+04 -0.53878E-03 -0.79916E-01 1792 0.150E+00 0.246E-01 DAV: 2 -0.100344366611E+04 -0.15069E-02 -0.16653E-02 2080 0.203E-01 0.124E-01 DAV: 3 -0.100344357885E+04 0.87266E-04 -0.31351E-04 2176 0.348E-02 0.709E-02 DAV: 4 -0.100344356735E+04 0.11499E-04 -0.20647E-04 2048 0.280E-02 0.236E-02 DAV: 5 -0.100344357280E+04 -0.54509E-05 -0.34894E-05 2176 0.137E-02 332 F= -.10127909E+04 E0= -.10127909E+04 d E =-.260030E-02 trial-energy change: -0.002600 1 .order -0.002601 -0.003136 -0.002066 step: 0.8743(harm= 0.8743) dis= 0.01754 next Energy= -1012.792908 (dE=-0.460E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100343903278E+04 0.45346E-02 -0.29854E+00 1792 0.290E+00 0.475E-01 DAV: 2 -0.100344464597E+04 -0.56132E-02 -0.62082E-02 2112 0.393E-01 0.239E-01 DAV: 3 -0.100344430347E+04 0.34249E-03 -0.11861E-03 2208 0.673E-02 0.136E-01 DAV: 4 -0.100344422827E+04 0.75204E-04 -0.77121E-04 2112 0.536E-02 0.452E-02 DAV: 5 -0.100344423514E+04 -0.68703E-05 -0.13596E-04 2304 0.261E-02 0.206E-02 DAV: 6 -0.100344424643E+04 -0.11294E-04 -0.31631E-05 2112 0.103E-02 0.123E-02 DAV: 7 -0.100344425428E+04 -0.78480E-05 0.46310E-07 1536 0.376E-03 333 F= -.10127928E+04 E0= -.10127928E+04 d E =-.453919E-02 curvature: -3.61 expect dE=-0.587E-01 dE for cont linesearch -0.372E-05 trial: gam= 1.50648 g(F)= 0.162E-01 g(S)= 0.000E+00 ort =-0.299E-03 (trialstep = 0.169E+00) search vector abs. value= 0.213E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100344486619E+04 -0.61976E-03 -0.61653E-01 1792 0.132E+00 0.201E-01 DAV: 2 -0.100344602252E+04 -0.11563E-02 -0.12673E-02 2080 0.177E-01 0.959E-02 DAV: 3 -0.100344595050E+04 0.72017E-04 -0.21799E-04 2176 0.297E-02 0.553E-02 DAV: 4 -0.100344594167E+04 0.88321E-05 -0.17044E-04 2080 0.256E-02 0.175E-02 DAV: 5 -0.100344594724E+04 -0.55637E-05 -0.28392E-05 2144 0.120E-02 334 F= -.10127952E+04 E0= -.10127952E+04 d E =-.230503E-02 trial-energy change: -0.002305 1 .order -0.002282 -0.002668 -0.001895 step: 0.5834(harm= 0.5834) dis= 0.02070 next Energy= -1012.797455 (dE=-0.461E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100344025503E+04 0.56866E-02 -0.37010E+00 1792 0.323E+00 0.495E-01 DAV: 2 -0.100344721343E+04 -0.69584E-02 -0.75885E-02 2080 0.434E-01 0.235E-01 DAV: 3 -0.100344676717E+04 0.44627E-03 -0.13007E-03 2208 0.727E-02 0.135E-01 DAV: 4 -0.100344667580E+04 0.91367E-04 -0.10376E-03 2080 0.627E-02 0.429E-02 DAV: 5 -0.100344668553E+04 -0.97265E-05 -0.18782E-04 2240 0.298E-02 0.215E-02 DAV: 6 -0.100344670097E+04 -0.15445E-04 -0.44301E-05 2112 0.115E-02 0.125E-02 DAV: 7 -0.100344671102E+04 -0.10044E-04 0.18645E-08 1504 0.447E-03 0.756E-03 DAV: 8 -0.100344673070E+04 -0.19682E-04 -0.28076E-06 1536 0.504E-03 0.271E-03 DAV: 9 -0.100344673959E+04 -0.88898E-05 0.12052E-06 1504 0.249E-03 335 F= -.10127974E+04 E0= -.10127974E+04 d E =-.459026E-02 curvature: -3.93 expect dE=-0.454E-01 dE for cont linesearch -0.191E-06 trial: gam= 0.68584 g(F)= 0.116E-01 g(S)= 0.000E+00 ort =-0.102E-03 (trialstep = 0.252E+00) search vector abs. value= 0.111E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100344730623E+04 -0.57553E-03 -0.68792E-01 1792 0.140E+00 0.246E-01 DAV: 2 -0.100344861211E+04 -0.13059E-02 -0.14497E-02 2112 0.191E-01 0.128E-01 DAV: 3 -0.100344852042E+04 0.91692E-04 -0.28888E-04 2176 0.350E-02 0.708E-02 DAV: 4 -0.100344851037E+04 0.10044E-04 -0.20748E-04 2080 0.280E-02 0.211E-02 DAV: 5 -0.100344851415E+04 -0.37804E-05 -0.35373E-05 2240 0.136E-02 336 F= -.10127998E+04 E0= -.10127998E+04 d E =-.233291E-02 trial-energy change: -0.002333 1 .order -0.002341 -0.002892 -0.001790 step: 0.6609(harm= 0.6609) dis= 0.01786 next Energy= -1012.801234 (dE=-0.379E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100344587882E+04 0.26316E-02 -0.18134E+00 1792 0.227E+00 0.401E-01 DAV: 2 -0.100344933668E+04 -0.34579E-02 -0.38312E-02 2080 0.311E-01 0.207E-01 DAV: 3 -0.100344909214E+04 0.24453E-03 -0.75951E-04 2176 0.568E-02 0.115E-01 DAV: 4 -0.100344905254E+04 0.39607E-04 -0.54578E-04 2144 0.455E-02 0.342E-02 DAV: 5 -0.100344905725E+04 -0.47136E-05 -0.99463E-05 2304 0.223E-02 337 F= -.10128012E+04 E0= -.10128012E+04 d E =-.377914E-02 curvature: -3.21 expect dE=-0.477E-01 dE for cont linesearch -0.246E-05 trial: gam= 1.28491 g(F)= 0.149E-01 g(S)= 0.000E+00 ort = 0.292E-03 (trialstep = 0.186E+00) search vector abs. value= 0.200E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100344994623E+04 -0.89369E-03 -0.64357E-01 1792 0.135E+00 0.218E-01 DAV: 2 -0.100345114910E+04 -0.12029E-02 -0.13406E-02 2080 0.183E-01 0.108E-01 DAV: 3 -0.100345108641E+04 0.62689E-04 -0.26578E-04 2208 0.321E-02 0.623E-02 DAV: 4 -0.100345109056E+04 -0.41524E-05 -0.19896E-04 2112 0.271E-02 0.215E-02 DAV: 5 -0.100345109741E+04 -0.68473E-05 -0.32479E-05 2208 0.132E-02 338 F= -.10128037E+04 E0= -.10128037E+04 d E =-.246809E-02 trial-energy change: -0.002468 1 .order -0.002462 -0.002841 -0.002084 step: 0.6986(harm= 0.6986) dis= 0.02428 next Energy= -1012.806546 (dE=-0.533E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100344429396E+04 0.67966E-02 -0.48720E+00 1792 0.372E+00 0.595E-01 DAV: 2 -0.100345331507E+04 -0.90211E-02 -0.10117E-01 2112 0.505E-01 0.298E-01 DAV: 3 -0.100345277676E+04 0.53831E-03 -0.20784E-03 2208 0.888E-02 0.173E-01 DAV: 4 -0.100345268933E+04 0.87427E-04 -0.15387E-03 2144 0.751E-02 0.596E-02 DAV: 5 -0.100345269311E+04 -0.37761E-05 -0.26635E-04 2368 0.361E-02 0.273E-02 DAV: 6 -0.100345270990E+04 -0.16791E-04 -0.67897E-05 2144 0.143E-02 0.175E-02 DAV: 7 -0.100345271940E+04 -0.95013E-05 -0.88073E-07 1536 0.483E-03 339 F= -.10128065E+04 E0= -.10128065E+04 d E =-.525810E-02 curvature: -4.57 expect dE=-0.638E-01 dE for cont linesearch -0.410E-05 trial: gam= 0.97259 g(F)= 0.140E-01 g(S)= 0.000E+00 ort =-0.423E-03 (trialstep = 0.285E+00) search vector abs. value= 0.202E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100345229947E+04 0.41043E-03 -0.15506E+00 1792 0.209E+00 0.343E-01 DAV: 2 -0.100345521525E+04 -0.29158E-02 -0.32526E-02 2112 0.285E-01 0.179E-01 DAV: 3 -0.100345502801E+04 0.18724E-03 -0.63439E-04 2240 0.499E-02 0.104E-01 DAV: 4 -0.100345500460E+04 0.23408E-04 -0.51486E-04 2048 0.438E-02 0.324E-02 DAV: 5 -0.100345501132E+04 -0.67200E-05 -0.95270E-05 2304 0.212E-02 340 F= -.10128094E+04 E0= -.10128094E+04 d E =-.288619E-02 trial-energy change: -0.002886 1 .order -0.002872 -0.003867 -0.001877 step: 0.5546(harm= 0.5546) dis= 0.02152 next Energy= -1012.810234 (dE=-0.376E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100345287743E+04 0.21272E-02 -0.13776E+00 1792 0.197E+00 0.326E-01 DAV: 2 -0.100345549571E+04 -0.26183E-02 -0.29014E-02 2112 0.269E-01 0.169E-01 DAV: 3 -0.100345533489E+04 0.16083E-03 -0.55165E-04 2208 0.472E-02 0.976E-02 DAV: 4 -0.100345532143E+04 0.13454E-04 -0.46124E-04 2048 0.416E-02 0.308E-02 DAV: 5 -0.100345532793E+04 -0.64999E-05 -0.86727E-05 2272 0.205E-02 341 F= -.10128102E+04 E0= -.10128102E+04 d E =-.375897E-02 curvature: -4.13 expect dE=-0.483E-01 dE for cont linesearch -0.119E-05 trial: gam= 0.79490 g(F)= 0.117E-01 g(S)= 0.000E+00 ort = 0.241E-03 (trialstep = 0.339E+00) search vector abs. value= 0.140E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100345518758E+04 0.13386E-03 -0.15332E+00 1792 0.208E+00 0.324E-01 DAV: 2 -0.100345808453E+04 -0.28970E-02 -0.31819E-02 2080 0.282E-01 0.186E-01 DAV: 3 -0.100345791140E+04 0.17313E-03 -0.58745E-04 2176 0.485E-02 0.109E-01 DAV: 4 -0.100345788526E+04 0.26136E-04 -0.49114E-04 2112 0.436E-02 0.307E-02 DAV: 5 -0.100345789214E+04 -0.68770E-05 -0.91208E-05 2304 0.206E-02 342 F= -.10128134E+04 E0= -.10128134E+04 d E =-.312586E-02 trial-energy change: -0.003126 1 .order -0.003157 -0.004033 -0.002282 step: 0.7812(harm= 0.7812) dis= 0.02479 next Energy= -1012.814879 (dE=-0.464E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100345401804E+04 0.38672E-02 -0.26026E+00 1792 0.271E+00 0.424E-01 DAV: 2 -0.100345893126E+04 -0.49132E-02 -0.54044E-02 2112 0.368E-01 0.242E-01 DAV: 3 -0.100345862927E+04 0.30199E-03 -0.99914E-04 2208 0.633E-02 0.141E-01 DAV: 4 -0.100345857070E+04 0.58571E-04 -0.83400E-04 2080 0.568E-02 0.401E-02 DAV: 5 -0.100345857828E+04 -0.75778E-05 -0.15742E-04 2272 0.270E-02 0.210E-02 DAV: 6 -0.100345859158E+04 -0.13302E-04 -0.38671E-05 2112 0.110E-02 0.111E-02 DAV: 7 -0.100345860286E+04 -0.11277E-04 0.74445E-08 1504 0.439E-03 0.619E-03 DAV: 8 -0.100345862303E+04 -0.20168E-04 -0.16628E-06 1536 0.464E-03 0.222E-03 DAV: 9 -0.100345863275E+04 -0.97219E-05 0.13096E-06 1536 0.235E-03 343 F= -.10128148E+04 E0= -.10128148E+04 d E =-.459350E-02 curvature: -4.59 expect dE=-0.783E-01 dE for cont linesearch -0.292E-06 trial: gam= 1.48608 g(F)= 0.171E-01 g(S)= 0.000E+00 ort =-0.943E-04 (trialstep = 0.184E+00) search vector abs. value= 0.325E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100345914549E+04 -0.52247E-03 -0.10136E+00 1792 0.169E+00 0.256E-01 DAV: 2 -0.100346103513E+04 -0.18896E-02 -0.20450E-02 2080 0.225E-01 0.123E-01 DAV: 3 -0.100346093071E+04 0.10442E-03 -0.34933E-04 2208 0.373E-02 0.705E-02 DAV: 4 -0.100346092288E+04 0.78314E-05 -0.27122E-04 2080 0.316E-02 0.228E-02 DAV: 5 -0.100346092881E+04 -0.59288E-05 -0.45367E-05 2240 0.152E-02 344 F= -.10128175E+04 E0= -.10128175E+04 d E =-.269420E-02 trial-energy change: -0.002694 1 .order -0.002695 -0.003110 -0.002280 step: 0.6880(harm= 0.6880) dis= 0.03303 next Energy= -1012.820655 (dE=-0.583E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100344927885E+04 0.11644E-01 -0.76448E+00 1792 0.464E+00 0.706E-01 DAV: 2 -0.100346361444E+04 -0.14336E-01 -0.15457E-01 2080 0.619E-01 0.336E-01 DAV: 3 -0.100346281451E+04 0.79993E-03 -0.26585E-03 2208 0.103E-01 0.193E-01 DAV: 4 -0.100346269746E+04 0.11705E-03 -0.20449E-03 2112 0.866E-02 0.628E-02 DAV: 5 -0.100346271297E+04 -0.15508E-04 -0.35884E-04 2272 0.420E-02 0.297E-02 DAV: 6 -0.100346273720E+04 -0.24229E-04 -0.91498E-05 2080 0.168E-02 0.178E-02 DAV: 7 -0.100346274773E+04 -0.10536E-04 -0.26600E-06 1536 0.647E-03 0.110E-02 DAV: 8 -0.100346277093E+04 -0.23202E-04 -0.75101E-06 1472 0.795E-03 0.372E-03 DAV: 9 -0.100346278077E+04 -0.98384E-05 -0.43444E-07 1536 0.398E-03 345 F= -.10128205E+04 E0= -.10128205E+04 d E =-.562642E-02 curvature: -6.61 expect dE=-0.102E+00 dE for cont linesearch -0.133E-04 trial: gam= 0.85538 g(F)= 0.154E-01 g(S)= 0.000E+00 ort =-0.810E-03 (trialstep = 0.285E+00) search vector abs. value= 0.252E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100346174325E+04 0.10277E-02 -0.19511E+00 1792 0.233E+00 0.380E-01 DAV: 2 -0.100346540576E+04 -0.36625E-02 -0.40159E-02 2112 0.315E-01 0.214E-01 DAV: 3 -0.100346515541E+04 0.25035E-03 -0.73466E-04 2208 0.550E-02 0.122E-01 DAV: 4 -0.100346511573E+04 0.39675E-04 -0.59690E-04 2080 0.473E-02 0.319E-02 DAV: 5 -0.100346512418E+04 -0.84485E-05 -0.11066E-04 2272 0.222E-02 0.171E-02 DAV: 6 -0.100346513319E+04 -0.90070E-05 -0.23930E-05 2048 0.877E-03 346 F= -.10128233E+04 E0= -.10128233E+04 d E =-.280605E-02 trial-energy change: -0.002806 1 .order -0.002836 -0.004176 -0.001497 step: 0.4435(harm= 0.4435) dis= 0.01979 next Energy= -1012.823710 (dE=-0.325E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100346425800E+04 0.86618E-03 -0.60976E-01 1792 0.130E+00 0.214E-01 DAV: 2 -0.100346540848E+04 -0.11505E-02 -0.12588E-02 2080 0.177E-01 0.119E-01 DAV: 3 -0.100346533544E+04 0.73043E-04 -0.22615E-04 2176 0.306E-02 0.674E-02 DAV: 4 -0.100346533022E+04 0.52162E-05 -0.17807E-04 2016 0.263E-02 0.175E-02 DAV: 5 -0.100346533683E+04 -0.66057E-05 -0.33095E-05 2240 0.125E-02 347 F= -.10128237E+04 E0= -.10128237E+04 d E =-.325946E-02 curvature: -3.81 expect dE=-0.363E-01 dE for cont linesearch -0.186E-05 trial: gam= 0.55455 g(F)= 0.953E-02 g(S)= 0.000E+00 ort = 0.351E-03 (trialstep = 0.316E+00) search vector abs. value= 0.874E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100346603784E+04 -0.70762E-03 -0.83279E-01 1792 0.153E+00 0.262E-01 DAV: 2 -0.100346763951E+04 -0.16017E-02 -0.17484E-02 2080 0.208E-01 0.126E-01 DAV: 3 -0.100346753746E+04 0.10205E-03 -0.30979E-04 2176 0.358E-02 0.705E-02 DAV: 4 -0.100346752833E+04 0.91268E-05 -0.24516E-04 2048 0.302E-02 0.202E-02 DAV: 5 -0.100346753293E+04 -0.46002E-05 -0.40509E-05 2176 0.139E-02 348 F= -.10128261E+04 E0= -.10128261E+04 d E =-.243306E-02 trial-energy change: -0.002433 1 .order -0.002442 -0.003075 -0.001809 step: 0.7683(harm= 0.7683) dis= 0.01886 next Energy= -1012.827449 (dE=-0.373E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100346544477E+04 0.20836E-02 -0.16998E+00 1792 0.218E+00 0.375E-01 DAV: 2 -0.100346870995E+04 -0.32652E-02 -0.35676E-02 2112 0.297E-01 0.180E-01 DAV: 3 -0.100346849288E+04 0.21707E-03 -0.63161E-04 2176 0.511E-02 0.101E-01 DAV: 4 -0.100346846118E+04 0.31703E-04 -0.50539E-04 2048 0.434E-02 0.289E-02 DAV: 5 -0.100346846639E+04 -0.52132E-05 -0.87654E-05 2240 0.202E-02 349 F= -.10128274E+04 E0= -.10128274E+04 d E =-.369471E-02 curvature: -3.45 expect dE=-0.468E-01 dE for cont linesearch -0.848E-08 trial: gam= 1.50574 g(F)= 0.136E-01 g(S)= 0.000E+00 ort = 0.147E-04 (trialstep = 0.168E+00) search vector abs. value= 0.212E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100346946734E+04 -0.10062E-02 -0.54008E-01 1792 0.123E+00 0.190E-01 DAV: 2 -0.100347049294E+04 -0.10256E-02 -0.11153E-02 2048 0.166E-01 0.936E-02 DAV: 3 -0.100347044254E+04 0.50398E-04 -0.19600E-04 2208 0.283E-02 0.542E-02 DAV: 4 -0.100347044738E+04 -0.48413E-05 -0.15602E-04 2080 0.239E-02 0.179E-02 DAV: 5 -0.100347045345E+04 -0.60681E-05 -0.24598E-05 2144 0.118E-02 350 F= -.10128294E+04 E0= -.10128294E+04 d E =-.203819E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.002038 1 .order -0.002030 -0.002278 -0.001783 step: 0.6714(harm= 0.7714) dis= 0.02546 next Energy= -1012.832645 (dE=-0.524E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100346463473E+04 0.58126E-02 -0.48613E+00 1792 0.369E+00 0.566E-01 DAV: 2 -0.100347374769E+04 -0.91130E-02 -0.99606E-02 2080 0.496E-01 0.282E-01 DAV: 3 -0.100347323076E+04 0.51693E-03 -0.18083E-03 2240 0.844E-02 0.163E-01 DAV: 4 -0.100347315172E+04 0.79035E-04 -0.14140E-03 2080 0.715E-02 0.527E-02 DAV: 5 -0.100347315809E+04 -0.63687E-05 -0.23638E-04 2272 0.344E-02 0.260E-02 DAV: 6 -0.100347317391E+04 -0.15816E-04 -0.74011E-05 2112 0.151E-02 0.157E-02 DAV: 7 -0.100347318115E+04 -0.72433E-05 -0.15609E-06 1536 0.554E-03 351 F= -.10128323E+04 E0= -.10128323E+04 d E =-.489095E-02 curvature: -5.85 expect dE=-0.539E-01 dE for cont linesearch -0.711E-05 trial: gam= 0.58380 g(F)= 0.920E-02 g(S)= 0.000E+00 ort = 0.507E-03 (trialstep = 0.269E+00) search vector abs. value= 0.820E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100347408685E+04 -0.91295E-03 -0.57305E-01 1792 0.126E+00 0.229E-01 DAV: 2 -0.100347520992E+04 -0.11231E-02 -0.12496E-02 2080 0.176E-01 0.116E-01 DAV: 3 -0.100347512876E+04 0.81161E-04 -0.25741E-04 2176 0.319E-02 0.635E-02 DAV: 4 -0.100347511857E+04 0.10195E-04 -0.15919E-04 2080 0.250E-02 0.181E-02 DAV: 5 -0.100347512467E+04 -0.61064E-05 -0.28485E-05 2176 0.121E-02 352 F= -.10128342E+04 E0= -.10128342E+04 d E =-.189693E-02 trial-energy change: -0.001897 1 .order -0.001884 -0.002552 -0.001217 step: 0.5136(harm= 0.5136) dis= 0.01244 next Energy= -1012.834740 (dE=-0.244E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100347484181E+04 0.27675E-03 -0.47578E-01 1792 0.115E+00 0.210E-01 DAV: 2 -0.100347578122E+04 -0.93941E-03 -0.10408E-02 2080 0.160E-01 0.106E-01 DAV: 3 -0.100347571365E+04 0.67570E-04 -0.20785E-04 2176 0.292E-02 0.580E-02 DAV: 4 -0.100347570426E+04 0.93885E-05 -0.13213E-04 2112 0.232E-02 0.166E-02 DAV: 5 -0.100347570859E+04 -0.43301E-05 -0.24609E-05 2176 0.115E-02 353 F= -.10128347E+04 E0= -.10128347E+04 d E =-.243448E-02 curvature: -2.22 expect dE=-0.191E-01 dE for cont linesearch -0.111E-06 trial: gam= 0.99630 g(F)= 0.864E-02 g(S)= 0.000E+00 ort =-0.639E-04 (trialstep = 0.290E+00) search vector abs. value= 0.899E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100347667662E+04 -0.97236E-03 -0.73382E-01 1792 0.143E+00 0.215E-01 DAV: 2 -0.100347807579E+04 -0.13992E-02 -0.15240E-02 2048 0.193E-01 0.108E-01 DAV: 3 -0.100347800392E+04 0.71870E-04 -0.26696E-04 2176 0.317E-02 0.636E-02 DAV: 4 -0.100347799948E+04 0.44393E-05 -0.21732E-04 2080 0.285E-02 0.193E-02 DAV: 5 -0.100347800261E+04 -0.31258E-05 -0.35997E-05 2272 0.133E-02 354 F= -.10128368E+04 E0= -.10128368E+04 d E =-.206443E-02 trial-energy change: -0.002064 1 .order -0.002064 -0.002483 -0.001645 step: 0.8583(harm= 0.8583) dis= 0.01996 next Energy= -1012.838414 (dE=-0.368E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100347507890E+04 0.29206E-02 -0.28279E+00 1792 0.280E+00 0.423E-01 DAV: 2 -0.100348046880E+04 -0.53899E-02 -0.58705E-02 2080 0.379E-01 0.213E-01 DAV: 3 -0.100348017446E+04 0.29434E-03 -0.10370E-03 2176 0.625E-02 0.125E-01 DAV: 4 -0.100348012775E+04 0.46711E-04 -0.84998E-04 2112 0.562E-02 0.379E-02 DAV: 5 -0.100348013055E+04 -0.27956E-05 -0.14632E-04 2240 0.260E-02 0.209E-02 DAV: 6 -0.100348013868E+04 -0.81310E-05 -0.45686E-05 2048 0.120E-02 355 F= -.10128385E+04 E0= -.10128385E+04 d E =-.373863E-02 curvature: -4.50 expect dE=-0.540E-01 dE for cont linesearch -0.250E-05 trial: gam= 1.25952 g(F)= 0.120E-01 g(S)= 0.000E+00 ort = 0.223E-03 (trialstep = 0.234E+00) search vector abs. value= 0.155E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100348124432E+04 -0.11138E-02 -0.86987E-01 1792 0.155E+00 0.260E-01 DAV: 2 -0.100348294306E+04 -0.16987E-02 -0.18454E-02 2048 0.212E-01 0.121E-01 DAV: 3 -0.100348285224E+04 0.90821E-04 -0.32536E-04 2144 0.356E-02 0.682E-02 DAV: 4 -0.100348284542E+04 0.68230E-05 -0.21425E-04 2112 0.289E-02 0.210E-02 DAV: 5 -0.100348285256E+04 -0.71410E-05 -0.38698E-05 2208 0.137E-02 356 F= -.10128408E+04 E0= -.10128408E+04 d E =-.236015E-02 trial-energy change: -0.002360 1 .order -0.002341 -0.002871 -0.001811 step: 0.6331(harm= 0.6331) dis= 0.01939 next Energy= -1012.842363 (dE=-0.389E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100348015070E+04 0.26947E-02 -0.25390E+00 1792 0.265E+00 0.444E-01 DAV: 2 -0.100348510490E+04 -0.49542E-02 -0.53902E-02 2080 0.363E-01 0.208E-01 DAV: 3 -0.100348481905E+04 0.28585E-03 -0.95573E-04 2144 0.614E-02 0.117E-01 DAV: 4 -0.100348477334E+04 0.45708E-04 -0.65366E-04 2112 0.506E-02 0.363E-02 DAV: 5 -0.100348478234E+04 -0.89984E-05 -0.12248E-04 2208 0.240E-02 0.181E-02 DAV: 6 -0.100348479035E+04 -0.80103E-05 -0.25307E-05 2048 0.921E-03 357 F= -.10128422E+04 E0= -.10128422E+04 d E =-.368696E-02 curvature: -4.00 expect dE=-0.374E-01 dE for cont linesearch -0.331E-04 trial: gam= 0.94595 g(F)= 0.935E-02 g(S)= 0.000E+00 ort =-0.113E-02 (trialstep = 0.314E+00) search vector abs. value= 0.146E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100348436146E+04 0.42088E-03 -0.14868E+00 1792 0.202E+00 0.307E-01 DAV: 2 -0.100348725505E+04 -0.28936E-02 -0.31163E-02 2080 0.274E-01 0.162E-01 DAV: 3 -0.100348709587E+04 0.15917E-03 -0.50141E-04 2176 0.444E-02 0.929E-02 DAV: 4 -0.100348707086E+04 0.25010E-04 -0.40510E-04 2112 0.397E-02 0.253E-02 DAV: 5 -0.100348707854E+04 -0.76770E-05 -0.72185E-05 2208 0.175E-02 358 F= -.10128441E+04 E0= -.10128441E+04 d E =-.195689E-02 trial-energy change: -0.001957 1 .order -0.001934 -0.002596 -0.001272 step: 0.6149(harm= 0.6149) dis= 0.01851 next Energy= -1012.844706 (dE=-0.255E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100348542170E+04 0.16492E-02 -0.13714E+00 1792 0.194E+00 0.296E-01 DAV: 2 -0.100348810377E+04 -0.26821E-02 -0.28865E-02 2080 0.264E-01 0.155E-01 DAV: 3 -0.100348795648E+04 0.14729E-03 -0.45903E-04 2176 0.429E-02 0.892E-02 DAV: 4 -0.100348793473E+04 0.21752E-04 -0.38343E-04 2080 0.385E-02 0.248E-02 DAV: 5 -0.100348794168E+04 -0.69505E-05 -0.67861E-05 2176 0.172E-02 359 F= -.10128447E+04 E0= -.10128447E+04 d E =-.249833E-02 curvature: -5.42 expect dE=-0.676E-01 dE for cont linesearch -0.150E-05 trial: gam= 1.13252 g(F)= 0.125E-01 g(S)= 0.000E+00 ort =-0.201E-03 (trialstep = 0.274E+00) search vector abs. value= 0.199E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100348824953E+04 -0.31480E-03 -0.14991E+00 1792 0.202E+00 0.290E-01 DAV: 2 -0.100349115370E+04 -0.29042E-02 -0.30976E-02 2048 0.272E-01 0.143E-01 DAV: 3 -0.100349101075E+04 0.14295E-03 -0.48729E-04 2176 0.434E-02 0.840E-02 DAV: 4 -0.100349100076E+04 0.99826E-05 -0.41946E-04 2080 0.396E-02 0.251E-02 DAV: 5 -0.100349100696E+04 -0.61940E-05 -0.70471E-05 2176 0.177E-02 360 F= -.10128474E+04 E0= -.10128474E+04 d E =-.277256E-02 trial-energy change: -0.002773 1 .order -0.002780 -0.003350 -0.002210 step: 0.8052(harm= 0.8052) dis= 0.02692 next Energy= -1012.849583 (dE=-0.492E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100348348299E+04 0.75178E-02 -0.56378E+00 1792 0.392E+00 0.563E-01 DAV: 2 -0.100349439170E+04 -0.10909E-01 -0.11632E-01 2080 0.527E-01 0.278E-01 DAV: 3 -0.100349383133E+04 0.56037E-03 -0.18477E-03 2176 0.840E-02 0.163E-01 DAV: 4 -0.100349375183E+04 0.79504E-04 -0.15900E-03 2048 0.767E-02 0.487E-02 DAV: 5 -0.100349376101E+04 -0.91847E-05 -0.27222E-04 2176 0.344E-02 0.281E-02 DAV: 6 -0.100349377632E+04 -0.15313E-04 -0.89077E-05 2112 0.161E-02 0.151E-02 DAV: 7 -0.100349378284E+04 -0.65154E-05 -0.28261E-06 1568 0.631E-03 361 F= -.10128496E+04 E0= -.10128496E+04 d E =-.496662E-02 curvature: -6.56 expect dE=-0.985E-01 dE for cont linesearch -0.195E-06 trial: gam= 1.28896 g(F)= 0.150E-01 g(S)= 0.000E+00 ort = 0.771E-04 (trialstep = 0.219E+00) search vector abs. value= 0.346E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100349381053E+04 -0.34209E-04 -0.17049E+00 1792 0.215E+00 0.318E-01 DAV: 2 -0.100349710844E+04 -0.32979E-02 -0.35789E-02 2048 0.293E-01 0.168E-01 DAV: 3 -0.100349694099E+04 0.16744E-03 -0.58366E-04 2176 0.469E-02 0.978E-02 DAV: 4 -0.100349691965E+04 0.21337E-04 -0.46119E-04 2048 0.409E-02 0.299E-02 DAV: 5 -0.100349692707E+04 -0.74161E-05 -0.74995E-05 2208 0.190E-02 362 F= -.10128523E+04 E0= -.10128523E+04 d E =-.269795E-02 trial-energy change: -0.002698 1 .order -0.002681 -0.003306 -0.002056 step: 0.5788(harm= 0.5788) dis= 0.02576 next Energy= -1012.853999 (dE=-0.437E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100349080674E+04 0.61129E-02 -0.46100E+00 1792 0.353E+00 0.525E-01 DAV: 2 -0.100349977965E+04 -0.89729E-02 -0.96803E-02 2048 0.480E-01 0.276E-01 DAV: 3 -0.100349932191E+04 0.45774E-03 -0.15522E-03 2208 0.773E-02 0.160E-01 DAV: 4 -0.100349925029E+04 0.71617E-04 -0.12620E-03 2112 0.670E-02 0.494E-02 DAV: 5 -0.100349925900E+04 -0.87145E-05 -0.20769E-04 2176 0.316E-02 0.246E-02 DAV: 6 -0.100349927396E+04 -0.14959E-04 -0.65796E-05 2112 0.140E-02 0.135E-02 DAV: 7 -0.100349928005E+04 -0.60875E-05 -0.18971E-06 1536 0.547E-03 363 F= -.10128539E+04 E0= -.10128539E+04 d E =-.430377E-02 curvature: -6.63 expect dE=-0.733E-01 dE for cont linesearch -0.470E-05 trial: gam= 0.75462 g(F)= 0.110E-01 g(S)= 0.000E+00 ort =-0.495E-03 (trialstep = 0.291E+00) search vector abs. value= 0.207E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100349870859E+04 0.56537E-03 -0.18852E+00 1792 0.225E+00 0.336E-01 DAV: 2 -0.100350235592E+04 -0.36473E-02 -0.39508E-02 2048 0.307E-01 0.167E-01 DAV: 3 -0.100350215668E+04 0.19923E-03 -0.66518E-04 2176 0.500E-02 0.957E-02 DAV: 4 -0.100350212186E+04 0.34820E-04 -0.49217E-04 2080 0.433E-02 0.279E-02 DAV: 5 -0.100350212915E+04 -0.72825E-05 -0.85138E-05 2176 0.192E-02 364 F= -.10128562E+04 E0= -.10128562E+04 d E =-.229960E-02 trial-energy change: -0.002300 1 .order -0.002271 -0.003103 -0.001438 step: 0.5417(harm= 0.5417) dis= 0.01858 next Energy= -1012.856820 (dE=-0.289E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100350067377E+04 0.14481E-02 -0.14020E+00 1792 0.194E+00 0.292E-01 DAV: 2 -0.100350341422E+04 -0.27404E-02 -0.29529E-02 2048 0.264E-01 0.144E-01 DAV: 3 -0.100350327014E+04 0.14408E-03 -0.47721E-04 2176 0.431E-02 0.825E-02 DAV: 4 -0.100350324973E+04 0.20408E-04 -0.37440E-04 2048 0.378E-02 0.245E-02 DAV: 5 -0.100350325520E+04 -0.54689E-05 -0.65160E-05 2176 0.171E-02 365 F= -.10128569E+04 E0= -.10128569E+04 d E =-.294749E-02 curvature: -5.27 expect dE=-0.536E-01 dE for cont linesearch -0.944E-06 trial: gam= 0.86494 g(F)= 0.102E-01 g(S)= 0.000E+00 ort = 0.193E-03 (trialstep = 0.341E+00) search vector abs. value= 0.166E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100350262433E+04 0.62541E-03 -0.20034E+00 1792 0.232E+00 0.341E-01 DAV: 2 -0.100350648143E+04 -0.38571E-02 -0.41608E-02 2080 0.314E-01 0.175E-01 DAV: 3 -0.100350628096E+04 0.20048E-03 -0.66796E-04 2112 0.505E-02 0.103E-01 DAV: 4 -0.100350625885E+04 0.22108E-04 -0.62201E-04 2048 0.488E-02 0.301E-02 DAV: 5 -0.100350626266E+04 -0.38064E-05 -0.10961E-04 2176 0.218E-02 0.186E-02 DAV: 6 -0.100350627011E+04 -0.74527E-05 -0.39849E-05 2080 0.112E-02 366 F= -.10128596E+04 E0= -.10128596E+04 d E =-.267874E-02 trial-energy change: -0.002679 1 .order -0.002694 -0.003528 -0.001860 step: 0.7210(harm= 0.7210) dis= 0.02145 next Energy= -1012.860607 (dE=-0.373E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100350322617E+04 0.30365E-02 -0.24900E+00 1792 0.259E+00 0.381E-01 DAV: 2 -0.100350800033E+04 -0.47742E-02 -0.51528E-02 2080 0.350E-01 0.194E-01 DAV: 3 -0.100350775036E+04 0.24998E-03 -0.83144E-04 2112 0.559E-02 0.114E-01 DAV: 4 -0.100350771580E+04 0.34553E-04 -0.74932E-04 2048 0.538E-02 0.327E-02 DAV: 5 -0.100350772052E+04 -0.47150E-05 -0.13426E-04 2176 0.239E-02 0.204E-02 DAV: 6 -0.100350772792E+04 -0.74010E-05 -0.46424E-05 2112 0.120E-02 367 F= -.10128606E+04 E0= -.10128606E+04 d E =-.375492E-02 curvature: -5.77 expect dE=-0.620E-01 dE for cont linesearch -0.102E-05 trial: gam= 1.05587 g(F)= 0.107E-01 g(S)= 0.000E+00 ort = 0.171E-03 (trialstep = 0.353E+00) search vector abs. value= 0.196E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100350628230E+04 0.14382E-02 -0.24639E+00 1792 0.257E+00 0.427E-01 DAV: 2 -0.100351107454E+04 -0.47922E-02 -0.52052E-02 2080 0.350E-01 0.200E-01 DAV: 3 -0.100351081487E+04 0.25967E-03 -0.89911E-04 2208 0.588E-02 0.111E-01 DAV: 4 -0.100351078592E+04 0.28951E-04 -0.62125E-04 2080 0.460E-02 0.357E-02 DAV: 5 -0.100351079416E+04 -0.82413E-05 -0.10058E-04 2208 0.225E-02 0.168E-02 DAV: 6 -0.100351080378E+04 -0.96187E-05 -0.26415E-05 2112 0.914E-03 368 F= -.10128632E+04 E0= -.10128632E+04 d E =-.261099E-02 trial-energy change: -0.002611 1 .order -0.002580 -0.003851 -0.001309 step: 0.5346(harm= 0.5346) dis= 0.01750 next Energy= -1012.863549 (dE=-0.292E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100351021337E+04 0.58079E-03 -0.65457E-01 1792 0.132E+00 0.221E-01 DAV: 2 -0.100351148734E+04 -0.12740E-02 -0.13842E-02 2048 0.181E-01 0.103E-01 DAV: 3 -0.100351142101E+04 0.66326E-04 -0.23647E-04 2144 0.304E-02 0.570E-02 DAV: 4 -0.100351141828E+04 0.27374E-05 -0.16007E-04 2048 0.237E-02 0.183E-02 DAV: 5 -0.100351142323E+04 -0.49552E-05 -0.24871E-05 2048 0.118E-02 369 F= -.10128636E+04 E0= -.10128636E+04 d E =-.298845E-02 curvature: -4.80 expect dE=-0.406E-01 dE for cont linesearch -0.142E-05 trial: gam= 0.79317 g(F)= 0.847E-02 g(S)= 0.000E+00 ort = 0.241E-03 (trialstep = 0.389E+00) search vector abs. value= 0.132E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100351091401E+04 0.50427E-03 -0.20912E+00 1792 0.236E+00 0.337E-01 DAV: 2 -0.100351493192E+04 -0.40179E-02 -0.43312E-02 2048 0.319E-01 0.179E-01 DAV: 3 -0.100351472423E+04 0.20768E-03 -0.68500E-04 2176 0.500E-02 0.105E-01 DAV: 4 -0.100351469248E+04 0.31754E-04 -0.60503E-04 2080 0.466E-02 0.303E-02 DAV: 5 -0.100351469678E+04 -0.43063E-05 -0.10324E-04 2208 0.210E-02 0.174E-02 DAV: 6 -0.100351470280E+04 -0.60151E-05 -0.33474E-05 2112 0.101E-02 370 F= -.10128662E+04 E0= -.10128662E+04 d E =-.255640E-02 trial-energy change: -0.002556 1 .order -0.002508 -0.003372 -0.001644 step: 0.6759(harm= 0.7597) dis= 0.01801 next Energy= -1012.866802 (dE=-0.318E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100351395368E+04 0.74311E-03 -0.11364E+00 1792 0.174E+00 0.249E-01 DAV: 2 -0.100351613865E+04 -0.21850E-02 -0.23554E-02 2080 0.235E-01 0.132E-01 DAV: 3 -0.100351602827E+04 0.11038E-03 -0.37127E-04 2112 0.367E-02 0.773E-02 DAV: 4 -0.100351601403E+04 0.14238E-04 -0.31730E-04 2048 0.340E-02 0.220E-02 DAV: 5 -0.100351601835E+04 -0.43118E-05 -0.54596E-05 2144 0.154E-02 371 F= -.10128670E+04 E0= -.10128670E+04 d E =-.333604E-02 curvature: -5.50 expect dE=-0.512E-01 dE for cont linesearch -0.532E-04 trial: gam= 1.04764 g(F)= 0.931E-02 g(S)= 0.000E+00 ort = 0.113E-02 (trialstep = 0.376E+00) search vector abs. value= 0.157E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100351543761E+04 0.57642E-03 -0.23478E+00 1792 0.250E+00 0.381E-01 DAV: 2 -0.100351994557E+04 -0.45080E-02 -0.48349E-02 2080 0.337E-01 0.186E-01 DAV: 3 -0.100351970361E+04 0.24196E-03 -0.75826E-04 2144 0.540E-02 0.106E-01 DAV: 4 -0.100351967120E+04 0.32410E-04 -0.65755E-04 2080 0.491E-02 0.302E-02 DAV: 5 -0.100351967757E+04 -0.63707E-05 -0.11247E-04 2144 0.216E-02 0.181E-02 DAV: 6 -0.100351968455E+04 -0.69762E-05 -0.32616E-05 2112 0.988E-03 372 F= -.10128700E+04 E0= -.10128700E+04 d E =-.303188E-02 trial-energy change: -0.003032 1 .order -0.003009 -0.003952 -0.002066 step: 0.7887(harm= 0.7887) dis= 0.02248 next Energy= -1012.871096 (dE=-0.414E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100351649457E+04 0.31830E-02 -0.28153E+00 1792 0.274E+00 0.418E-01 DAV: 2 -0.100352188265E+04 -0.53881E-02 -0.57823E-02 2112 0.369E-01 0.203E-01 DAV: 3 -0.100352159002E+04 0.29263E-03 -0.90987E-04 2112 0.588E-02 0.116E-01 DAV: 4 -0.100352154575E+04 0.44272E-04 -0.76886E-04 2048 0.534E-02 0.324E-02 DAV: 5 -0.100352155438E+04 -0.86231E-05 -0.13436E-04 2112 0.233E-02 0.196E-02 DAV: 6 -0.100352156217E+04 -0.77889E-05 -0.36987E-05 2112 0.105E-02 373 F= -.10128712E+04 E0= -.10128712E+04 d E =-.420855E-02 curvature: -5.88 expect dE=-0.791E-01 dE for cont linesearch -0.104E-06 trial: gam= 1.62477 g(F)= 0.134E-01 g(S)= 0.000E+00 ort =-0.526E-04 (trialstep = 0.168E+00) search vector abs. value= 0.427E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100352172036E+04 -0.16598E-03 -0.12195E+00 1792 0.180E+00 0.258E-01 DAV: 2 -0.100352405537E+04 -0.23350E-02 -0.24906E-02 2080 0.240E-01 0.131E-01 DAV: 3 -0.100352394524E+04 0.11012E-03 -0.37537E-04 2144 0.373E-02 0.758E-02 DAV: 4 -0.100352393798E+04 0.72606E-05 -0.31953E-04 2080 0.341E-02 0.223E-02 DAV: 5 -0.100352394401E+04 -0.60305E-05 -0.53686E-05 2176 0.156E-02 374 F= -.10128731E+04 E0= -.10128731E+04 d E =-.195912E-02 trial-energy change: -0.001959 1 .order -0.001936 -0.002248 -0.001623 step: 0.6055(harm= 0.6055) dis= 0.02879 next Energy= -1012.875206 (dE=-0.404E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100351205762E+04 0.11880E-01 -0.82001E+00 1792 0.466E+00 0.667E-01 DAV: 2 -0.100352777405E+04 -0.15716E-01 -0.16759E-01 2080 0.624E-01 0.341E-01 DAV: 3 -0.100352697899E+04 0.79506E-03 -0.25453E-03 2176 0.975E-02 0.198E-01 DAV: 4 -0.100352685044E+04 0.12855E-03 -0.22320E-03 2080 0.893E-02 0.589E-02 DAV: 5 -0.100352686245E+04 -0.12008E-04 -0.38216E-04 2176 0.411E-02 0.320E-02 DAV: 6 -0.100352688002E+04 -0.17574E-04 -0.12153E-04 2048 0.190E-02 0.173E-02 DAV: 7 -0.100352688555E+04 -0.55276E-05 -0.53160E-06 1664 0.756E-03 375 F= -.10128750E+04 E0= -.10128750E+04 d E =-.379135E-02 curvature: -9.68 expect dE=-0.119E+00 dE for cont linesearch -0.369E-04 trial: gam= 0.77862 g(F)= 0.123E-01 g(S)= 0.000E+00 ort =-0.128E-02 (trialstep = 0.256E+00) search vector abs. value= 0.269E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100352624441E+04 0.63562E-03 -0.17294E+00 1792 0.214E+00 0.314E-01 DAV: 2 -0.100352959988E+04 -0.33555E-02 -0.35869E-02 2048 0.288E-01 0.162E-01 DAV: 3 -0.100352942894E+04 0.17094E-03 -0.55352E-04 2144 0.455E-02 0.940E-02 DAV: 4 -0.100352940946E+04 0.19472E-04 -0.48164E-04 2112 0.418E-02 0.271E-02 DAV: 5 -0.100352941492E+04 -0.54597E-05 -0.83828E-05 2144 0.191E-02 376 F= -.10128772E+04 E0= -.10128772E+04 d E =-.222798E-02 trial-energy change: -0.002228 1 .order -0.002221 -0.002897 -0.001546 step: 0.5486(harm= 0.5486) dis= 0.02063 next Energy= -1012.878062 (dE=-0.311E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100352638776E+04 0.30217E-02 -0.22594E+00 1792 0.245E+00 0.361E-01 DAV: 2 -0.100353080573E+04 -0.44180E-02 -0.46988E-02 2048 0.329E-01 0.185E-01 DAV: 3 -0.100353058407E+04 0.22166E-03 -0.70988E-04 2112 0.523E-02 0.107E-01 DAV: 4 -0.100353056081E+04 0.23260E-04 -0.63967E-04 2048 0.479E-02 0.316E-02 DAV: 5 -0.100353056534E+04 -0.45376E-05 -0.11233E-04 2176 0.224E-02 0.173E-02 DAV: 6 -0.100353057463E+04 -0.92841E-05 -0.34944E-05 2112 0.102E-02 377 F= -.10128780E+04 E0= -.10128780E+04 d E =-.303907E-02 curvature: -6.52 expect dE=-0.721E-01 dE for cont linesearch -0.405E-05 trial: gam= 0.75755 g(F)= 0.111E-01 g(S)= 0.000E+00 ort =-0.409E-03 (trialstep = 0.314E+00) search vector abs. value= 0.165E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100353000610E+04 0.55924E-03 -0.16753E+00 1792 0.211E+00 0.323E-01 DAV: 2 -0.100353322577E+04 -0.32197E-02 -0.35002E-02 2112 0.286E-01 0.164E-01 DAV: 3 -0.100353305026E+04 0.17552E-03 -0.57517E-04 2176 0.466E-02 0.932E-02 DAV: 4 -0.100353302781E+04 0.22444E-04 -0.47323E-04 2080 0.415E-02 0.273E-02 DAV: 5 -0.100353303440E+04 -0.65910E-05 -0.79911E-05 2176 0.190E-02 378 F= -.10128805E+04 E0= -.10128805E+04 d E =-.252214E-02 trial-energy change: -0.002522 1 .order -0.002532 -0.003379 -0.001686 step: 0.6274(harm= 0.6274) dis= 0.01815 next Energy= -1012.881367 (dE=-0.337E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100353074766E+04 0.22802E-02 -0.16579E+00 1792 0.209E+00 0.323E-01 DAV: 2 -0.100353395513E+04 -0.32075E-02 -0.34819E-02 2080 0.286E-01 0.163E-01 DAV: 3 -0.100353377899E+04 0.17614E-03 -0.56458E-04 2176 0.470E-02 0.929E-02 DAV: 4 -0.100353375662E+04 0.22368E-04 -0.48587E-04 2080 0.423E-02 0.277E-02 DAV: 5 -0.100353376153E+04 -0.49099E-05 -0.83603E-05 2112 0.197E-02 379 F= -.10128813E+04 E0= -.10128813E+04 d E =-.330826E-02 curvature: -4.81 expect dE=-0.545E-01 dE for cont linesearch -0.894E-06 trial: gam= 1.07814 g(F)= 0.113E-01 g(S)= 0.000E+00 ort =-0.175E-03 (trialstep = 0.307E+00) search vector abs. value= 0.203E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100353255941E+04 0.11972E-02 -0.20110E+00 1792 0.231E+00 0.384E-01 DAV: 2 -0.100353645356E+04 -0.38941E-02 -0.42246E-02 2112 0.314E-01 0.175E-01 DAV: 3 -0.100353625138E+04 0.20217E-03 -0.69837E-04 2176 0.505E-02 0.100E-01 DAV: 4 -0.100353623060E+04 0.20786E-04 -0.56744E-04 2112 0.448E-02 0.304E-02 DAV: 5 -0.100353623713E+04 -0.65302E-05 -0.93117E-05 2240 0.205E-02 380 F= -.10128839E+04 E0= -.10128839E+04 d E =-.257138E-02 trial-energy change: -0.002571 1 .order -0.002610 -0.003415 -0.001806 step: 0.6511(harm= 0.6511) dis= 0.02078 next Energy= -1012.884927 (dE=-0.362E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100353256606E+04 0.36645E-02 -0.25328E+00 1792 0.259E+00 0.432E-01 DAV: 2 -0.100353747031E+04 -0.49042E-02 -0.53233E-02 2080 0.352E-01 0.197E-01 DAV: 3 -0.100353721003E+04 0.26028E-03 -0.87901E-04 2176 0.566E-02 0.112E-01 DAV: 4 -0.100353717587E+04 0.34165E-04 -0.71493E-04 2112 0.503E-02 0.341E-02 DAV: 5 -0.100353718143E+04 -0.55611E-05 -0.11905E-04 2240 0.231E-02 0.194E-02 DAV: 6 -0.100353718975E+04 -0.83212E-05 -0.39232E-05 2080 0.112E-02 381 F= -.10128849E+04 E0= -.10128849E+04 d E =-.362958E-02 curvature: -5.93 expect dE=-0.592E-01 dE for cont linesearch -0.770E-08 trial: gam= 0.89587 g(F)= 0.999E-02 g(S)= 0.000E+00 ort = 0.162E-04 (trialstep = 0.376E+00) search vector abs. value= 0.173E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100353500401E+04 0.21774E-02 -0.24683E+00 1792 0.256E+00 0.404E-01 DAV: 2 -0.100353983609E+04 -0.48321E-02 -0.52179E-02 2080 0.348E-01 0.206E-01 DAV: 3 -0.100353957817E+04 0.25792E-03 -0.87660E-04 2176 0.580E-02 0.115E-01 DAV: 4 -0.100353954792E+04 0.30249E-04 -0.62432E-04 2080 0.456E-02 0.358E-02 DAV: 5 -0.100353955491E+04 -0.69887E-05 -0.10263E-04 2176 0.225E-02 0.161E-02 DAV: 6 -0.100353956327E+04 -0.83617E-05 -0.26200E-05 2048 0.901E-03 382 F= -.10128875E+04 E0= -.10128875E+04 d E =-.254623E-02 trial-energy change: -0.002546 1 .order -0.002486 -0.003760 -0.001212 step: 0.5248(harm= 0.5543) dis= 0.01511 next Energy= -1012.887724 (dE=-0.279E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100353907043E+04 0.48448E-03 -0.38929E-01 1792 0.102E+00 0.161E-01 DAV: 2 -0.100353983343E+04 -0.76300E-03 -0.82421E-03 2016 0.138E-01 0.816E-02 DAV: 3 -0.100353979586E+04 0.37574E-04 -0.13563E-04 2144 0.230E-02 0.455E-02 DAV: 4 -0.100353979628E+04 -0.41783E-06 -0.93445E-05 2016 0.181E-02 383 F= -.10128878E+04 E0= -.10128878E+04 d E =-.284751E-02 curvature: -4.65 expect dE=-0.397E-01 dE for cont linesearch -0.528E-05 trial: gam= 0.78349 g(F)= 0.855E-02 g(S)= 0.000E+00 ort =-0.443E-03 (trialstep = 0.405E+00) search vector abs. value= 0.114E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100353886671E+04 0.92915E-03 -0.19498E+00 1792 0.228E+00 0.348E-01 DAV: 2 -0.100354262418E+04 -0.37575E-02 -0.40508E-02 2048 0.307E-01 0.176E-01 DAV: 3 -0.100354241800E+04 0.20617E-03 -0.63191E-04 2176 0.495E-02 0.104E-01 DAV: 4 -0.100354239298E+04 0.25027E-04 -0.61704E-04 2112 0.477E-02 0.303E-02 DAV: 5 -0.100354239458E+04 -0.16055E-05 -0.10584E-04 2176 0.215E-02 0.180E-02 DAV: 6 -0.100354240048E+04 -0.58976E-05 -0.36921E-05 2112 0.106E-02 384 F= -.10128906E+04 E0= -.10128906E+04 d E =-.280121E-02 trial-energy change: -0.002801 1 .order -0.002650 -0.003326 -0.001974 step: 0.6836(harm= 0.9979) dis= 0.01556 next Energy= -1012.891308 (dE=-0.353E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100354156927E+04 0.82532E-03 -0.91645E-01 1792 0.156E+00 0.239E-01 DAV: 2 -0.100354333943E+04 -0.17702E-02 -0.19026E-02 2080 0.210E-01 0.120E-01 DAV: 3 -0.100354324542E+04 0.94018E-04 -0.29024E-04 2048 0.334E-02 0.702E-02 DAV: 4 -0.100354323613E+04 0.92845E-05 -0.27126E-04 2080 0.321E-02 0.199E-02 DAV: 5 -0.100354323915E+04 -0.30181E-05 -0.47860E-05 2144 0.145E-02 385 F= -.10128916E+04 E0= -.10128916E+04 d E =-.377664E-02 curvature: -4.97 expect dE=-0.413E-01 dE for cont linesearch -0.174E-03 ZBRENT: increasing intervall opt : 1.2397 next Energy= -1012.891070 (dE=-0.329E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100353574892E+04 0.74872E-02 -0.36616E+00 1792 0.312E+00 0.476E-01 DAV: 2 -0.100354283929E+04 -0.70904E-02 -0.76160E-02 2080 0.421E-01 0.240E-01 DAV: 3 -0.100354244427E+04 0.39503E-03 -0.11762E-03 2144 0.676E-02 0.141E-01 DAV: 4 -0.100354238040E+04 0.63869E-04 -0.11418E-03 2112 0.652E-02 0.409E-02 DAV: 5 -0.100354238141E+04 -0.10137E-05 -0.20163E-04 2144 0.293E-02 0.245E-02 DAV: 6 -0.100354238951E+04 -0.80997E-05 -0.69390E-05 2112 0.142E-02 386 F= -.10128910E+04 E0= -.10128910E+04 d E =-.320490E-02 curvature: 13.90 expect dE= 0.408E+00 dE for cont linesearch 0.197E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.8681 next Energy= -1012.891742 (dE=-0.396E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100354041285E+04 0.19686E-02 -0.16336E+00 1792 0.209E+00 0.313E-01 DAV: 2 -0.100354354468E+04 -0.31318E-02 -0.33741E-02 2112 0.280E-01 0.162E-01 DAV: 3 -0.100354337273E+04 0.17194E-03 -0.53053E-04 2144 0.450E-02 0.955E-02 DAV: 4 -0.100354335467E+04 0.18059E-04 -0.52667E-04 2112 0.438E-02 0.277E-02 DAV: 5 -0.100354335581E+04 -0.11332E-05 -0.88386E-05 2176 0.195E-02 387 F= -.10128918E+04 E0= -.10128918E+04 d E =-.398486E-02 curvature: -1.30 expect dE=-0.170E-01 dE for cont linesearch -0.101E-07 trial: gam= 1.63204 g(F)= 0.131E-01 g(S)= 0.000E+00 ort =-0.298E-04 (trialstep = 0.179E+00) search vector abs. value= 0.316E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100354330880E+04 0.45876E-04 -0.10952E+00 1792 0.170E+00 0.243E-01 DAV: 2 -0.100354536976E+04 -0.20610E-02 -0.22500E-02 2080 0.229E-01 0.125E-01 DAV: 3 -0.100354525703E+04 0.11273E-03 -0.36322E-04 2176 0.357E-02 0.739E-02 DAV: 4 -0.100354523456E+04 0.22468E-04 -0.29812E-04 2176 0.324E-02 0.214E-02 DAV: 5 -0.100354523667E+04 -0.21077E-05 -0.48070E-05 2112 0.145E-02 388 F= -.10128938E+04 E0= -.10128938E+04 d E =-.200409E-02 trial-energy change: -0.002004 1 .order -0.002010 -0.002338 -0.001681 step: 0.6376(harm= 0.6376) dis= 0.02399 next Energy= -1012.895924 (dE=-0.416E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100353418968E+04 0.11045E-01 -0.71499E+00 1792 0.436E+00 0.629E-01 DAV: 2 -0.100354798505E+04 -0.13795E-01 -0.14900E-01 2080 0.589E-01 0.318E-01 DAV: 3 -0.100354726769E+04 0.71735E-03 -0.23331E-03 2176 0.919E-02 0.188E-01 DAV: 4 -0.100354712257E+04 0.14513E-03 -0.20317E-03 2112 0.840E-02 0.562E-02 DAV: 5 -0.100354712925E+04 -0.66826E-05 -0.33388E-04 2176 0.382E-02 0.312E-02 DAV: 6 -0.100354714119E+04 -0.11938E-04 -0.11488E-04 2048 0.183E-02 0.178E-02 DAV: 7 -0.100354714448E+04 -0.32928E-05 -0.50315E-06 1696 0.700E-03 389 F= -.10128960E+04 E0= -.10128960E+04 d E =-.423577E-02 curvature: -7.73 expect dE=-0.860E-01 dE for cont linesearch -0.644E-05 trial: gam= 0.76616 g(F)= 0.111E-01 g(S)= 0.000E+00 ort = 0.513E-03 (trialstep = 0.271E+00) search vector abs. value= 0.197E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100354645230E+04 0.68889E-03 -0.15483E+00 1792 0.204E+00 0.327E-01 DAV: 2 -0.100354950305E+04 -0.30507E-02 -0.33123E-02 2080 0.280E-01 0.164E-01 DAV: 3 -0.100354933757E+04 0.16547E-03 -0.57702E-04 2176 0.468E-02 0.906E-02 DAV: 4 -0.100354931583E+04 0.21739E-04 -0.36936E-04 2112 0.361E-02 0.268E-02 DAV: 5 -0.100354932347E+04 -0.76379E-05 -0.60627E-05 2176 0.167E-02 390 F= -.10128983E+04 E0= -.10128983E+04 d E =-.229297E-02 trial-energy change: -0.002293 1 .order -0.002290 -0.003120 -0.001460 step: 0.5091(harm= 0.5091) dis= 0.01468 next Energy= -1012.898933 (dE=-0.293E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100354763153E+04 0.16843E-02 -0.11939E+00 1792 0.179E+00 0.289E-01 DAV: 2 -0.100355000013E+04 -0.23686E-02 -0.25595E-02 2080 0.246E-01 0.144E-01 DAV: 3 -0.100354987749E+04 0.12264E-03 -0.43270E-04 2144 0.410E-02 0.792E-02 DAV: 4 -0.100354986483E+04 0.12661E-04 -0.28362E-04 2048 0.316E-02 0.235E-02 DAV: 5 -0.100354987068E+04 -0.58453E-05 -0.46358E-05 2112 0.149E-02 391 F= -.10128989E+04 E0= -.10128989E+04 d E =-.294222E-02 curvature: -4.36 expect dE=-0.371E-01 dE for cont linesearch -0.787E-06 trial: gam= 0.79442 g(F)= 0.849E-02 g(S)= 0.000E+00 ort = 0.189E-03 (trialstep = 0.319E+00) search vector abs. value= 0.133E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100354933646E+04 0.52837E-03 -0.14295E+00 1792 0.197E+00 0.301E-01 DAV: 2 -0.100355212140E+04 -0.27849E-02 -0.29889E-02 2080 0.266E-01 0.151E-01 DAV: 3 -0.100355198235E+04 0.13906E-03 -0.48040E-04 2112 0.421E-02 0.884E-02 DAV: 4 -0.100355196602E+04 0.16328E-04 -0.39222E-04 2080 0.383E-02 0.251E-02 DAV: 5 -0.100355197010E+04 -0.40830E-05 -0.66891E-05 2176 0.171E-02 392 F= -.10129011E+04 E0= -.10129011E+04 d E =-.219400E-02 trial-energy change: -0.002194 1 .order -0.002198 -0.002754 -0.001642 step: 0.7890(harm= 0.7890) dis= 0.01802 next Energy= -1012.902353 (dE=-0.341E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100354724776E+04 0.47183E-02 -0.31173E+00 1792 0.290E+00 0.446E-01 DAV: 2 -0.100355333225E+04 -0.60845E-02 -0.65257E-02 2080 0.392E-01 0.224E-01 DAV: 3 -0.100355301955E+04 0.31270E-03 -0.10463E-03 2144 0.622E-02 0.131E-01 DAV: 4 -0.100355297078E+04 0.48779E-04 -0.86722E-04 2080 0.570E-02 0.372E-02 DAV: 5 -0.100355297593E+04 -0.51567E-05 -0.15208E-04 2176 0.256E-02 0.214E-02 DAV: 6 -0.100355298349E+04 -0.75528E-05 -0.47955E-05 2048 0.119E-02 393 F= -.10129023E+04 E0= -.10129023E+04 d E =-.335314E-02 curvature: -6.09 expect dE=-0.789E-01 dE for cont linesearch -0.586E-05 trial: gam= 1.50428 g(F)= 0.130E-01 g(S)= 0.000E+00 ort =-0.358E-03 (trialstep = 0.175E+00) search vector abs. value= 0.314E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100355286407E+04 0.11186E-03 -0.10149E+00 1792 0.165E+00 0.236E-01 DAV: 2 -0.100355484009E+04 -0.19760E-02 -0.21224E-02 2080 0.223E-01 0.121E-01 DAV: 3 -0.100355474397E+04 0.96118E-04 -0.32807E-04 2144 0.352E-02 0.711E-02 DAV: 4 -0.100355473355E+04 0.10422E-04 -0.25618E-04 2080 0.304E-02 0.222E-02 DAV: 5 -0.100355473868E+04 -0.51345E-05 -0.42088E-05 2176 0.144E-02 394 F= -.10129042E+04 E0= -.10129042E+04 d E =-.187977E-02 trial-energy change: -0.001880 1 .order -0.001859 -0.002178 -0.001539 step: 0.5984(harm= 0.5984) dis= 0.02047 next Energy= -1012.906011 (dE=-0.371E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100354538301E+04 0.93505E-02 -0.58889E+00 1792 0.398E+00 0.567E-01 DAV: 2 -0.100355685152E+04 -0.11469E-01 -0.12324E-01 2080 0.538E-01 0.294E-01 DAV: 3 -0.100355625281E+04 0.59870E-03 -0.19290E-03 2176 0.856E-02 0.172E-01 DAV: 4 -0.100355613906E+04 0.11375E-03 -0.15544E-03 2112 0.744E-02 0.543E-02 DAV: 5 -0.100355614906E+04 -0.10007E-04 -0.26223E-04 2176 0.352E-02 0.255E-02 DAV: 6 -0.100355616291E+04 -0.13845E-04 -0.71501E-05 2080 0.143E-02 0.150E-02 DAV: 7 -0.100355616729E+04 -0.43799E-05 -0.16637E-06 1536 0.562E-03 395 F= -.10129059E+04 E0= -.10129059E+04 d E =-.361603E-02 curvature: -7.56 expect dE=-0.675E-01 dE for cont linesearch -0.351E-05 trial: gam= 0.67681 g(F)= 0.893E-02 g(S)= 0.000E+00 ort =-0.382E-03 (trialstep = 0.260E+00) search vector abs. value= 0.152E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100355596213E+04 0.20078E-03 -0.10939E+00 1792 0.172E+00 0.262E-01 DAV: 2 -0.100355809837E+04 -0.21362E-02 -0.23126E-02 2112 0.234E-01 0.139E-01 DAV: 3 -0.100355798420E+04 0.11417E-03 -0.37768E-04 2176 0.376E-02 0.800E-02 DAV: 4 -0.100355797038E+04 0.13828E-04 -0.29797E-04 2112 0.333E-02 0.221E-02 DAV: 5 -0.100355797538E+04 -0.50087E-05 -0.51189E-05 2176 0.153E-02 396 F= -.10129077E+04 E0= -.10129077E+04 d E =-.180888E-02 trial-energy change: -0.001809 1 .order -0.001784 -0.002255 -0.001314 step: 0.6230(harm= 0.6230) dis= 0.01418 next Energy= -1012.908614 (dE=-0.270E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100355491968E+04 0.30507E-02 -0.21272E+00 1792 0.239E+00 0.367E-01 DAV: 2 -0.100355910120E+04 -0.41815E-02 -0.45060E-02 2080 0.326E-01 0.193E-01 DAV: 3 -0.100355887773E+04 0.22347E-03 -0.72268E-04 2144 0.526E-02 0.111E-01 DAV: 4 -0.100355884474E+04 0.32987E-04 -0.58699E-04 2112 0.464E-02 0.312E-02 DAV: 5 -0.100355884886E+04 -0.41137E-05 -0.10217E-04 2112 0.216E-02 0.163E-02 DAV: 6 -0.100355885486E+04 -0.60012E-05 -0.26904E-05 2144 0.899E-03 397 F= -.10129086E+04 E0= -.10129086E+04 d E =-.269319E-02 curvature: -5.47 expect dE=-0.549E-01 dE for cont linesearch -0.335E-05 trial: gam= 1.13472 g(F)= 0.100E-01 g(S)= 0.000E+00 ort =-0.305E-03 (trialstep = 0.247E+00) search vector abs. value= 0.205E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100355842113E+04 0.42773E-03 -0.13417E+00 1792 0.190E+00 0.289E-01 DAV: 2 -0.100356100835E+04 -0.25872E-02 -0.27869E-02 2080 0.256E-01 0.140E-01 DAV: 3 -0.100356087755E+04 0.13080E-03 -0.43271E-04 2144 0.395E-02 0.824E-02 DAV: 4 -0.100356086060E+04 0.16954E-04 -0.37482E-04 2080 0.371E-02 0.235E-02 DAV: 5 -0.100356086451E+04 -0.39116E-05 -0.63888E-05 2176 0.167E-02 398 F= -.10129106E+04 E0= -.10129106E+04 d E =-.204381E-02 trial-energy change: -0.002044 1 .order -0.002036 -0.002390 -0.001682 step: 0.8323(harm= 0.8323) dis= 0.02110 next Energy= -1012.912640 (dE=-0.403E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100354870192E+04 0.12159E-01 -0.75639E+00 1792 0.452E+00 0.688E-01 DAV: 2 -0.100356334451E+04 -0.14643E-01 -0.15757E-01 2080 0.609E-01 0.333E-01 DAV: 3 -0.100356257109E+04 0.77342E-03 -0.24677E-03 2112 0.949E-02 0.196E-01 DAV: 4 -0.100356242580E+04 0.14530E-03 -0.21916E-03 2080 0.892E-02 0.571E-02 DAV: 5 -0.100356242994E+04 -0.41389E-05 -0.37937E-04 2176 0.406E-02 0.330E-02 DAV: 6 -0.100356244191E+04 -0.11974E-04 -0.12374E-04 2112 0.191E-02 0.183E-02 DAV: 7 -0.100356244547E+04 -0.35620E-05 -0.52460E-06 1632 0.757E-03 399 F= -.10129123E+04 E0= -.10129123E+04 d E =-.371967E-02 curvature: -8.81 expect dE=-0.125E+00 dE for cont linesearch -0.408E-04 trial: gam= 1.42362 g(F)= 0.142E-01 g(S)= 0.000E+00 ort =-0.975E-03 (trialstep = 0.175E+00) search vector abs. value= 0.427E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100356162161E+04 0.82031E-03 -0.13953E+00 1792 0.194E+00 0.293E-01 DAV: 2 -0.100356431601E+04 -0.26944E-02 -0.29101E-02 2080 0.262E-01 0.148E-01 DAV: 3 -0.100356417102E+04 0.14500E-03 -0.46101E-04 2176 0.414E-02 0.859E-02 DAV: 4 -0.100356414874E+04 0.22281E-04 -0.38171E-04 2080 0.368E-02 0.254E-02 DAV: 5 -0.100356415348E+04 -0.47477E-05 -0.63377E-05 2176 0.171E-02 400 F= -.10129141E+04 E0= -.10129141E+04 d E =-.180886E-02 trial-energy change: -0.001809 1 .order -0.001807 -0.002232 -0.001383 step: 0.4594(harm= 0.4594) dis= 0.01629 next Energy= -1012.915261 (dE=-0.293E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100355837717E+04 0.57716E-02 -0.37019E+00 1792 0.315E+00 0.478E-01 DAV: 2 -0.100356556700E+04 -0.71898E-02 -0.77285E-02 2080 0.425E-01 0.242E-01 DAV: 3 -0.100356517902E+04 0.38798E-03 -0.12039E-03 2176 0.678E-02 0.140E-01 DAV: 4 -0.100356510983E+04 0.69187E-04 -0.10326E-03 2080 0.604E-02 0.419E-02 DAV: 5 -0.100356511463E+04 -0.47992E-05 -0.17659E-04 2144 0.285E-02 0.216E-02 DAV: 6 -0.100356512348E+04 -0.88495E-05 -0.48415E-05 2144 0.120E-02 401 F= -.10129153E+04 E0= -.10129153E+04 d E =-.295046E-02 curvature: -7.68 expect dE=-0.629E-01 dE for cont linesearch -0.495E-08 trial: gam= 0.39412 g(F)= 0.819E-02 g(S)= 0.000E+00 ort = 0.166E-04 (trialstep = 0.232E+00) search vector abs. value= 0.746E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100356591313E+04 -0.79849E-03 -0.44082E-01 1792 0.109E+00 0.195E-01 DAV: 2 -0.100356678495E+04 -0.87182E-03 -0.94487E-03 2080 0.151E-01 0.101E-01 DAV: 3 -0.100356673251E+04 0.52437E-04 -0.16960E-04 2208 0.262E-02 0.560E-02 DAV: 4 -0.100356672896E+04 0.35549E-05 -0.11148E-04 2080 0.206E-02 0.148E-02 DAV: 5 -0.100356673338E+04 -0.44256E-05 -0.18353E-05 1984 0.100E-02 402 F= -.10129168E+04 E0= -.10129168E+04 d E =-.156523E-02 trial-energy change: -0.001565 1 .order -0.001512 -0.001898 -0.001126 step: 0.4241(harm= 0.5699) dis= 0.00563 next Energy= -1012.917340 (dE=-0.206E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100356689039E+04 -0.16143E-03 -0.30361E-01 1792 0.908E-01 0.163E-01 DAV: 2 -0.100356749037E+04 -0.59998E-03 -0.65232E-03 2080 0.125E-01 0.837E-02 DAV: 3 -0.100356745215E+04 0.38215E-04 -0.11621E-04 2240 0.220E-02 0.462E-02 DAV: 4 -0.100356744897E+04 0.31820E-05 -0.78448E-05 2080 0.174E-02 403 F= -.10129175E+04 E0= -.10129175E+04 d E =-.224413E-02 curvature: -2.11 expect dE=-0.970E-02 dE for cont linesearch -0.653E-04 ZBRENT: extrapolating opt : 0.5114 next Energy= -1012.917586 (dE=-0.231E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100356748086E+04 -0.28702E-04 -0.62975E-02 1920 0.413E-01 0.769E-02 DAV: 2 -0.100356760579E+04 -0.12493E-03 -0.13691E-03 2080 0.575E-02 0.399E-02 DAV: 3 -0.100356759877E+04 0.70128E-05 -0.23218E-05 2016 0.106E-02 404 F= -.10129177E+04 E0= -.10129177E+04 d E =-.237740E-02 curvature: -2.15 expect dE=-0.131E-01 dE for cont linesearch -0.162E-04 trial: gam= 0.69491 g(F)= 0.610E-02 g(S)= 0.000E+00 ort = 0.750E-03 (trialstep = 0.288E+00) search vector abs. value= 0.432E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100356854737E+04 -0.94159E-03 -0.41546E-01 1792 0.106E+00 0.185E-01 DAV: 2 -0.100356930709E+04 -0.75971E-03 -0.85903E-03 2144 0.145E-01 0.845E-02 DAV: 3 -0.100356925869E+04 0.48398E-04 -0.17202E-04 2176 0.250E-02 0.469E-02 DAV: 4 -0.100356925044E+04 0.82518E-05 -0.10994E-04 2112 0.207E-02 0.146E-02 DAV: 5 -0.100356925170E+04 -0.12639E-05 -0.16166E-05 1888 0.982E-03 405 F= -.10129193E+04 E0= -.10129193E+04 d E =-.160160E-02 trial-energy change: -0.001602 1 .order -0.001580 -0.001904 -0.001255 step: 0.8441(harm= 0.8441) dis= 0.00715 next Energy= -1012.920448 (dE=-0.279E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100356784147E+04 0.14090E-02 -0.15625E+00 1792 0.206E+00 0.356E-01 DAV: 2 -0.100357078131E+04 -0.29398E-02 -0.32890E-02 2048 0.282E-01 0.162E-01 DAV: 3 -0.100357058215E+04 0.19915E-03 -0.62533E-04 2208 0.486E-02 0.901E-02 DAV: 4 -0.100357053492E+04 0.47236E-04 -0.43152E-04 2080 0.407E-02 0.279E-02 DAV: 5 -0.100357053480E+04 0.12209E-06 -0.75012E-05 2208 0.195E-02 406 F= -.10129204E+04 E0= -.10129204E+04 d E =-.278601E-02 curvature: -2.75 expect dE=-0.202E-01 dE for cont linesearch -0.112E-05 trial: gam= 1.38261 g(F)= 0.735E-02 g(S)= 0.000E+00 ort = 0.132E-03 (trialstep = 0.191E+00) search vector abs. value= 0.902E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100357120569E+04 -0.67077E-03 -0.38948E-01 1920 0.103E+00 0.168E-01 DAV: 2 -0.100357195111E+04 -0.74542E-03 -0.81607E-03 2112 0.140E-01 0.776E-02 DAV: 3 -0.100357191030E+04 0.40809E-04 -0.13814E-04 2208 0.228E-02 0.446E-02 DAV: 4 -0.100357190601E+04 0.42873E-05 -0.10494E-04 2112 0.204E-02 0.124E-02 DAV: 5 -0.100357190831E+04 -0.22970E-05 -0.17205E-05 2048 0.933E-03 407 F= -.10129216E+04 E0= -.10129216E+04 d E =-.116966E-02 trial-energy change: -0.001170 1 .order -0.001172 -0.001437 -0.000908 step: 0.5183(harm= 0.5183) dis= 0.00563 next Energy= -1012.922390 (dE=-0.195E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100357104683E+04 0.85918E-03 -0.11484E+00 1792 0.176E+00 0.285E-01 DAV: 2 -0.100357321746E+04 -0.21706E-02 -0.23902E-02 2112 0.240E-01 0.133E-01 DAV: 3 -0.100357308529E+04 0.13217E-03 -0.42052E-04 2176 0.393E-02 0.767E-02 DAV: 4 -0.100357305318E+04 0.32118E-04 -0.30828E-04 2112 0.353E-02 0.210E-02 DAV: 5 -0.100357305559E+04 -0.24152E-05 -0.58636E-05 2176 0.160E-02 408 F= -.10129224E+04 E0= -.10129224E+04 d E =-.196838E-02 curvature: -3.11 expect dE=-0.163E-01 dE for cont linesearch -0.319E-05 trial: gam= 0.57230 g(F)= 0.524E-02 g(S)= 0.000E+00 ort = 0.304E-03 (trialstep = 0.256E+00) search vector abs. value= 0.351E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100357393611E+04 -0.88293E-03 -0.26766E-01 1856 0.854E-01 0.144E-01 DAV: 2 -0.100357445716E+04 -0.52105E-03 -0.57904E-03 2048 0.119E-01 0.766E-02 DAV: 3 -0.100357442682E+04 0.30338E-04 -0.10873E-04 2208 0.211E-02 0.428E-02 DAV: 4 -0.100357442470E+04 0.21237E-05 -0.68735E-05 2112 0.161E-02 409 F= -.10129236E+04 E0= -.10129236E+04 d E =-.116244E-02 trial-energy change: -0.001162 1 .order -0.001109 -0.001389 -0.000829 step: 0.4464(harm= 0.6364) dis= 0.00311 next Energy= -1012.923900 (dE=-0.149E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100357487586E+04 -0.44903E-03 -0.14760E-01 1856 0.634E-01 0.109E-01 DAV: 2 -0.100357515874E+04 -0.28288E-03 -0.31807E-03 2080 0.880E-02 0.582E-02 DAV: 3 -0.100357514156E+04 0.17179E-04 -0.61540E-05 2208 0.162E-02 0.323E-02 DAV: 4 -0.100357514126E+04 0.30562E-06 -0.39494E-05 2112 0.124E-02 410 F= -.10129241E+04 E0= -.10129241E+04 d E =-.172566E-02 curvature: -1.55 expect dE=-0.563E-02 dE for cont linesearch -0.166E-03 ZBRENT: increasing intervall opt : 0.8266 next Energy= -1012.924381 (dE=-0.197E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100357475324E+04 0.38832E-03 -0.58947E-01 1792 0.127E+00 0.214E-01 DAV: 2 -0.100357587973E+04 -0.11265E-02 -0.12642E-02 2080 0.175E-01 0.115E-01 DAV: 3 -0.100357580584E+04 0.73889E-04 -0.24746E-04 2208 0.314E-02 0.638E-02 DAV: 4 -0.100357579289E+04 0.12953E-04 -0.15801E-04 2080 0.241E-02 0.202E-02 DAV: 5 -0.100357579424E+04 -0.13571E-05 -0.25969E-05 2080 0.125E-02 411 F= -.10129245E+04 E0= -.10129245E+04 d E =-.207181E-02 curvature: -2.31 expect dE=-0.210E-01 dE for cont linesearch -0.113E-04 trial: gam= 1.79549 g(F)= 0.910E-02 g(S)= 0.000E+00 ort =-0.414E-03 (trialstep = 0.108E+00) search vector abs. value= 0.121E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100357638276E+04 -0.58988E-03 -0.16264E-01 1792 0.667E-01 0.111E-01 DAV: 2 -0.100357669224E+04 -0.30947E-03 -0.33959E-03 2048 0.901E-02 0.484E-02 DAV: 3 -0.100357667562E+04 0.16618E-04 -0.55873E-05 2208 0.151E-02 0.283E-02 DAV: 4 -0.100357667540E+04 0.21560E-06 -0.43963E-05 2080 0.131E-02 412 F= -.10129253E+04 E0= -.10129253E+04 d E =-.818359E-03 trial-energy change: -0.000818 1 .order -0.000781 -0.000900 -0.000663 step: 0.4088(harm= 0.4088) dis= 0.00512 next Energy= -1012.926188 (dE=-0.171E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100357609361E+04 0.58201E-03 -0.12753E+00 1792 0.187E+00 0.310E-01 DAV: 2 -0.100357849043E+04 -0.23968E-02 -0.26542E-02 2080 0.253E-01 0.137E-01 DAV: 3 -0.100357834447E+04 0.14596E-03 -0.46847E-04 2176 0.426E-02 0.804E-02 DAV: 4 -0.100357831635E+04 0.28120E-04 -0.37745E-04 2080 0.378E-02 0.262E-02 DAV: 5 -0.100357831650E+04 -0.14679E-06 -0.61750E-05 2176 0.175E-02 413 F= -.10129268E+04 E0= -.10129268E+04 d E =-.228385E-02 curvature: -2.96 expect dE=-0.145E-01 dE for cont linesearch -0.221E-03 ZBRENT: increasing intervall opt : 1.0110 next Energy= -1012.926675 (dE=-0.220E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100356900453E+04 0.93118E-02 -0.50922E+00 1792 0.373E+00 0.616E-01 DAV: 2 -0.100357865218E+04 -0.96477E-02 -0.10609E-01 2112 0.504E-01 0.272E-01 DAV: 3 -0.100357806598E+04 0.58619E-03 -0.18481E-03 2208 0.844E-02 0.160E-01 DAV: 4 -0.100357793386E+04 0.13212E-03 -0.14861E-03 2112 0.746E-02 0.517E-02 DAV: 5 -0.100357793183E+04 0.20307E-05 -0.25033E-04 2176 0.346E-02 0.281E-02 DAV: 6 -0.100357794039E+04 -0.85551E-05 -0.88290E-05 2080 0.163E-02 414 F= -.10129260E+04 E0= -.10129260E+04 d E =-.155646E-02 curvature: 1.18 expect dE= 0.199E-01 dE for cont linesearch 0.292E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6223 next Energy= -1012.927084 (dE=-0.260E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100357506284E+04 0.28690E-02 -0.21202E+00 1792 0.241E+00 0.391E-01 DAV: 2 -0.100357903503E+04 -0.39722E-02 -0.43849E-02 2112 0.324E-01 0.176E-01 DAV: 3 -0.100357879488E+04 0.24016E-03 -0.77890E-04 2208 0.543E-02 0.104E-01 DAV: 4 -0.100357875087E+04 0.44007E-04 -0.62996E-04 2080 0.482E-02 0.333E-02 DAV: 5 -0.100357875321E+04 -0.23368E-05 -0.10060E-04 2176 0.219E-02 0.179E-02 DAV: 6 -0.100357875784E+04 -0.46319E-05 -0.34716E-05 2080 0.104E-02 415 F= -.10129271E+04 E0= -.10129271E+04 d E =-.260066E-02 curvature: -1.30 expect dE=-0.871E-02 dE for cont linesearch -0.642E-06 trial: gam= 0.52044 g(F)= 0.672E-02 g(S)= 0.000E+00 ort = 0.245E-03 (trialstep = 0.211E+00) search vector abs. value= 0.397E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100357948131E+04 -0.72811E-03 -0.21840E-01 1792 0.777E-01 0.148E-01 DAV: 2 -0.100357990645E+04 -0.42513E-03 -0.48562E-03 2080 0.110E-01 0.828E-02 DAV: 3 -0.100357987236E+04 0.34085E-04 -0.10569E-04 2176 0.207E-02 0.459E-02 DAV: 4 -0.100357986552E+04 0.68450E-05 -0.66564E-05 2080 0.167E-02 416 F= -.10129282E+04 E0= -.10129282E+04 d E =-.111711E-02 trial-energy change: -0.001117 1 .order -0.001079 -0.001442 -0.000716 step: 0.4179(harm= 0.4179) dis= 0.00299 next Energy= -1012.928511 (dE=-0.143E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100357996932E+04 -0.96954E-04 -0.21284E-01 1856 0.767E-01 0.151E-01 DAV: 2 -0.100358038778E+04 -0.41847E-03 -0.47832E-03 2080 0.109E-01 0.827E-02 DAV: 3 -0.100358035635E+04 0.31437E-04 -0.10404E-04 2176 0.208E-02 0.451E-02 DAV: 4 -0.100358035059E+04 0.57563E-05 -0.63172E-05 2048 0.165E-02 417 F= -.10129287E+04 E0= -.10129287E+04 d E =-.161153E-02 curvature: -1.21 expect dE=-0.391E-02 dE for cont linesearch -0.101E-04 trial: gam= 0.35985 g(F)= 0.323E-02 g(S)= 0.000E+00 ort = 0.576E-03 (trialstep = 0.252E+00) search vector abs. value= 0.879E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100358098983E+04 -0.63348E-03 -0.69226E-02 1920 0.437E-01 0.127E-01 DAV: 2 -0.100358112784E+04 -0.13800E-03 -0.16460E-03 2080 0.639E-02 0.492E-02 DAV: 3 -0.100358111589E+04 0.11942E-04 -0.42313E-05 2144 0.136E-02 0.252E-02 DAV: 4 -0.100358111450E+04 0.13906E-05 -0.19501E-05 1888 0.933E-03 418 F= -.10129294E+04 E0= -.10129294E+04 d E =-.753251E-03 trial-energy change: -0.000753 1 .order -0.000723 -0.000866 -0.000579 step: 0.7610(harm= 0.7610) dis= 0.00278 next Energy= -1012.930000 (dE=-0.131E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100358127998E+04 -0.16409E-03 -0.28148E-01 1792 0.882E-01 0.257E-01 DAV: 2 -0.100358183517E+04 -0.55519E-03 -0.66171E-03 2080 0.128E-01 0.988E-02 DAV: 3 -0.100358178165E+04 0.53524E-04 -0.18004E-04 2176 0.274E-02 0.499E-02 DAV: 4 -0.100358177066E+04 0.10986E-04 -0.84047E-05 2112 0.189E-02 0.154E-02 DAV: 5 -0.100358177025E+04 0.41010E-06 -0.12764E-05 1888 0.933E-03 419 F= -.10129301E+04 E0= -.10129301E+04 d E =-.138845E-02 curvature: -0.97 expect dE=-0.426E-02 dE for cont linesearch -0.163E-05 trial: gam= 1.49767 g(F)= 0.438E-02 g(S)= 0.000E+00 ort = 0.121E-03 (trialstep = 0.127E+00) search vector abs. value= 0.245E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100358223874E+04 -0.46807E-03 -0.47874E-02 1920 0.364E-01 0.723E-02 DAV: 2 -0.100358232664E+04 -0.87900E-04 -0.10137E-03 2112 0.501E-02 0.285E-02 DAV: 3 -0.100358232080E+04 0.58410E-05 -0.19461E-05 2016 0.903E-03 420 F= -.10129306E+04 E0= -.10129306E+04 d E =-.520583E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000521 1 .order -0.000517 -0.000580 -0.000454 step: 0.5087(harm= 0.5881) dis= 0.00286 next Energy= -1012.931421 (dE=-0.134E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100358256235E+04 -0.23571E-03 -0.42933E-01 1792 0.109E+00 0.215E-01 DAV: 2 -0.100358330183E+04 -0.73949E-03 -0.88537E-03 2080 0.149E-01 0.874E-02 DAV: 3 -0.100358324221E+04 0.59623E-04 -0.22093E-04 2208 0.274E-02 0.472E-02 DAV: 4 -0.100358322831E+04 0.13900E-04 -0.12363E-04 2112 0.213E-02 0.168E-02 DAV: 5 -0.100358322833E+04 -0.22235E-07 -0.16090E-05 1984 0.960E-03 421 F= -.10129314E+04 E0= -.10129314E+04 d E =-.133919E-02 curvature: -1.53 expect dE=-0.372E-02 dE for cont linesearch -0.322E-04 ZBRENT: extrapolating opt : 0.6045 next Energy= -1012.931454 (dE=-0.137E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100358323836E+04 -0.10045E-04 -0.27170E-02 2016 0.274E-01 0.559E-02 DAV: 2 -0.100358328904E+04 -0.50683E-04 -0.58227E-04 2048 0.379E-02 0.218E-02 DAV: 3 -0.100358328561E+04 0.34309E-05 -0.94106E-06 1824 0.705E-03 422 F= -.10129315E+04 E0= -.10129315E+04 d E =-.137436E-02 curvature: -1.63 expect dE=-0.512E-02 dE for cont linesearch -0.212E-07 trial: gam= 0.63484 g(F)= 0.313E-02 g(S)= 0.000E+00 ort =-0.178E-04 (trialstep = 0.223E+00) search vector abs. value= 0.130E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100358374568E+04 -0.45664E-03 -0.76444E-02 1984 0.461E-01 0.109E-01 DAV: 2 -0.100358389134E+04 -0.14566E-03 -0.16928E-03 2048 0.650E-02 0.578E-02 DAV: 3 -0.100358387902E+04 0.12318E-04 -0.39380E-05 2208 0.130E-02 0.296E-02 DAV: 4 -0.100358387809E+04 0.92856E-06 -0.20586E-05 2016 0.941E-03 423 F= -.10129320E+04 E0= -.10129320E+04 d E =-.582911E-03 trial-energy change: -0.000583 1 .order -0.000565 -0.000695 -0.000435 step: 0.5957(harm= 0.5957) dis= 0.00260 next Energy= -1012.932385 (dE=-0.930E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100358397482E+04 -0.95796E-04 -0.21635E-01 1792 0.775E-01 0.184E-01 DAV: 2 -0.100358440146E+04 -0.42664E-03 -0.48991E-03 2080 0.110E-01 0.977E-02 DAV: 3 -0.100358436321E+04 0.38255E-04 -0.11327E-04 2176 0.221E-02 0.497E-02 DAV: 4 -0.100358435787E+04 0.53350E-05 -0.65086E-05 2112 0.159E-02 424 F= -.10129325E+04 E0= -.10129325E+04 d E =-.104724E-02 curvature: -1.24 expect dE=-0.390E-02 dE for cont linesearch -0.263E-05 trial: gam= 0.87096 g(F)= 0.316E-02 g(S)= 0.000E+00 ort = 0.166E-03 (trialstep = 0.290E+00) search vector abs. value= 0.133E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100358508099E+04 -0.71778E-03 -0.12901E-01 1856 0.594E-01 0.109E-01 DAV: 2 -0.100358530506E+04 -0.22408E-03 -0.27888E-03 2016 0.838E-02 0.568E-02 DAV: 3 -0.100358528804E+04 0.17023E-04 -0.72677E-05 2176 0.164E-02 0.323E-02 DAV: 4 -0.100358528532E+04 0.27199E-05 -0.41222E-05 2080 0.125E-02 425 F= -.10129333E+04 E0= -.10129333E+04 d E =-.843242E-03 trial-energy change: -0.000843 1 .order -0.000794 -0.000958 -0.000630 step: 0.5058(harm= 0.8469) dis= 0.00219 next Energy= -1012.933599 (dE=-0.110E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100358563697E+04 -0.34893E-03 -0.71085E-02 1856 0.441E-01 0.826E-02 DAV: 2 -0.100358575923E+04 -0.12226E-03 -0.15449E-03 2016 0.625E-02 0.431E-02 DAV: 3 -0.100358574949E+04 0.97383E-05 -0.40399E-05 2208 0.126E-02 426 F= -.10129337E+04 E0= -.10129337E+04 d E =-.124470E-02 curvature: -1.06 expect dE=-0.166E-02 dE for cont linesearch -0.152E-03 ZBRENT: increasing intervall opt : 0.9371 next Energy= -1012.933999 (dE=-0.150E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100358565600E+04 0.10322E-03 -0.28224E-01 1792 0.879E-01 0.164E-01 DAV: 2 -0.100358611473E+04 -0.45872E-03 -0.58983E-03 2080 0.123E-01 0.867E-02 DAV: 3 -0.100358607625E+04 0.38477E-04 -0.17737E-04 2176 0.247E-02 0.488E-02 DAV: 4 -0.100358606537E+04 0.10879E-04 -0.86512E-05 2048 0.183E-02 0.174E-02 DAV: 5 -0.100358606523E+04 0.14083E-06 -0.12156E-05 1728 0.997E-03 427 F= -.10129339E+04 E0= -.10129339E+04 d E =-.143463E-02 curvature: -1.77 expect dE=-0.923E-02 dE for cont linesearch -0.250E-04 trial: gam= 2.02904 g(F)= 0.522E-02 g(S)= 0.000E+00 ort =-0.433E-03 (trialstep = 0.958E-01) search vector abs. value= 0.581E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100358639986E+04 -0.33449E-03 -0.63197E-02 1920 0.413E-01 0.839E-02 DAV: 2 -0.100358651959E+04 -0.11973E-03 -0.13396E-03 2048 0.564E-02 0.321E-02 DAV: 3 -0.100358651326E+04 0.63332E-05 -0.22405E-05 2080 0.974E-03 428 F= -.10129343E+04 E0= -.10129343E+04 d E =-.380336E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000380 1 .order -0.000374 -0.000416 -0.000331 step: 0.3834(harm= 0.4714) dis= 0.00384 next Energy= -1012.934959 (dE=-0.102E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100358637378E+04 0.14581E-03 -0.56638E-01 1792 0.124E+00 0.246E-01 DAV: 2 -0.100358739431E+04 -0.10205E-02 -0.11712E-02 2080 0.168E-01 0.975E-02 DAV: 3 -0.100358733076E+04 0.63554E-04 -0.24491E-04 2176 0.292E-02 0.557E-02 DAV: 4 -0.100358731901E+04 0.11741E-04 -0.15305E-04 2080 0.243E-02 0.189E-02 DAV: 5 -0.100358732026E+04 -0.12501E-05 -0.23573E-05 2048 0.111E-02 429 F= -.10129349E+04 E0= -.10129349E+04 d E =-.984472E-03 curvature: -2.98 expect dE=-0.116E-01 dE for cont linesearch -0.285E-04 trial: gam= 0.15226 g(F)= 0.389E-02 g(S)= 0.000E+00 ort = 0.746E-03 (trialstep = 0.153E+00) search vector abs. value= 0.547E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100358785186E+04 -0.53285E-03 -0.19605E-02 1920 0.233E-01 0.722E-02 DAV: 2 -0.100358788853E+04 -0.36669E-04 -0.50576E-04 2144 0.370E-02 0.411E-02 DAV: 3 -0.100358788435E+04 0.41781E-05 -0.22395E-05 2048 0.102E-02 430 F= -.10129355E+04 E0= -.10129355E+04 d E =-.530355E-03 trial-energy change: -0.000530 1 .order -0.000523 -0.000614 -0.000433 step: 0.5179(harm= 0.5179) dis= 0.00124 next Energy= -1012.935959 (dE=-0.104E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100358832720E+04 -0.43866E-03 -0.11030E-01 1792 0.552E-01 0.173E-01 DAV: 2 -0.100358851342E+04 -0.18622E-03 -0.27809E-03 2080 0.868E-02 0.980E-02 DAV: 3 -0.100358847823E+04 0.35189E-04 -0.13694E-04 2176 0.241E-02 0.453E-02 DAV: 4 -0.100358847054E+04 0.76932E-05 -0.45061E-05 2048 0.137E-02 431 F= -.10129360E+04 E0= -.10129360E+04 d E =-.103602E-02 curvature: -0.35 expect dE=-0.109E-02 dE for cont linesearch -0.730E-06 trial: gam= 0.85803 g(F)= 0.309E-02 g(S)= 0.000E+00 ort =-0.106E-03 (trialstep = 0.179E+00) search vector abs. value= 0.693E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100358892190E+04 -0.44367E-03 -0.35527E-02 1984 0.299E-01 0.108E-01 DAV: 2 -0.100358898858E+04 -0.66688E-04 -0.82767E-04 2112 0.434E-02 0.344E-02 DAV: 3 -0.100358898226E+04 0.63272E-05 -0.20849E-05 2016 0.912E-03 432 F= -.10129364E+04 E0= -.10129364E+04 d E =-.471148E-03 trial-energy change: -0.000471 1 .order -0.000463 -0.000535 -0.000391 step: 0.6613(harm= 0.6613) dis= 0.00268 next Energy= -1012.936948 (dE=-0.991E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100358915751E+04 -0.16893E-03 -0.25822E-01 1792 0.807E-01 0.286E-01 DAV: 2 -0.100358961348E+04 -0.45597E-03 -0.58331E-03 2144 0.115E-01 0.940E-02 DAV: 3 -0.100358956198E+04 0.51502E-04 -0.18492E-04 2144 0.247E-02 0.473E-02 DAV: 4 -0.100358955011E+04 0.11867E-04 -0.82838E-05 2112 0.179E-02 0.151E-02 DAV: 5 -0.100358954956E+04 0.55021E-06 -0.11974E-05 1984 0.811E-03 433 F= -.10129369E+04 E0= -.10129369E+04 d E =-.928714E-03 curvature: -0.76 expect dE=-0.170E-02 dE for cont linesearch -0.879E-05 trial: gam= 0.75060 g(F)= 0.222E-02 g(S)= 0.000E+00 ort =-0.282E-03 (trialstep = 0.275E+00) search vector abs. value= 0.570E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100358983452E+04 -0.28440E-03 -0.64435E-02 1920 0.417E-01 0.111E-01 DAV: 2 -0.100358995963E+04 -0.12511E-03 -0.14772E-03 2048 0.600E-02 0.541E-02 DAV: 3 -0.100358994742E+04 0.12204E-04 -0.37740E-05 2080 0.133E-02 0.266E-02 DAV: 4 -0.100358994701E+04 0.40767E-06 -0.16720E-05 1856 0.887E-03 434 F= -.10129373E+04 E0= -.10129373E+04 d E =-.420431E-03 trial-energy change: -0.000420 1 .order -0.000408 -0.000553 -0.000262 step: 0.5224(harm= 0.5224) dis= 0.00204 next Energy= -1012.937411 (dE=-0.525E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100358999066E+04 -0.43237E-04 -0.52337E-02 1920 0.375E-01 0.100E-01 DAV: 2 -0.100359009070E+04 -0.10004E-03 -0.12011E-03 2112 0.542E-02 0.494E-02 DAV: 3 -0.100359008008E+04 0.10621E-04 -0.30915E-05 2048 0.122E-02 0.243E-02 DAV: 4 -0.100359007895E+04 0.11336E-05 -0.13384E-05 1696 0.853E-03 435 F= -.10129375E+04 E0= -.10129375E+04 d E =-.572765E-03 curvature: -0.74 expect dE=-0.148E-02 dE for cont linesearch -0.204E-05 trial: gam= 0.65893 g(F)= 0.200E-02 g(S)= 0.000E+00 ort = 0.125E-03 (trialstep = 0.325E+00) search vector abs. value= 0.465E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100359046986E+04 -0.38978E-03 -0.75509E-02 1856 0.445E-01 0.146E-01 DAV: 2 -0.100359061826E+04 -0.14840E-03 -0.17878E-03 2080 0.649E-02 0.628E-02 DAV: 3 -0.100359060231E+04 0.15942E-04 -0.46158E-05 2208 0.142E-02 0.305E-02 DAV: 4 -0.100359060096E+04 0.13551E-05 -0.21402E-05 1984 0.948E-03 436 F= -.10129380E+04 E0= -.10129380E+04 d E =-.534393E-03 trial-energy change: -0.000534 1 .order -0.000514 -0.000677 -0.000350 step: 0.6723(harm= 0.6723) dis= 0.00251 next Energy= -1012.938160 (dE=-0.702E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100359067382E+04 -0.71501E-04 -0.86870E-02 1792 0.478E-01 0.159E-01 DAV: 2 -0.100359084434E+04 -0.17052E-03 -0.20587E-03 2048 0.696E-02 0.679E-02 DAV: 3 -0.100359082532E+04 0.19021E-04 -0.54154E-05 2208 0.154E-02 0.324E-02 DAV: 4 -0.100359082308E+04 0.22365E-05 -0.25204E-05 2080 0.104E-02 437 F= -.10129382E+04 E0= -.10129382E+04 d E =-.769408E-03 curvature: -0.75 expect dE=-0.150E-02 dE for cont linesearch -0.794E-06 trial: gam= 1.10686 g(F)= 0.201E-02 g(S)= 0.000E+00 ort = 0.702E-04 (trialstep = 0.233E+00) search vector abs. value= 0.786E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100359121048E+04 -0.38516E-03 -0.60531E-02 1856 0.392E-01 0.668E-02 DAV: 2 -0.100359131034E+04 -0.99862E-04 -0.12454E-03 2048 0.543E-02 0.325E-02 DAV: 3 -0.100359130306E+04 0.72838E-05 -0.28963E-05 2080 0.100E-02 438 F= -.10129387E+04 E0= -.10129387E+04 d E =-.438690E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000439 1 .order -0.000426 -0.000486 -0.000366 step: 0.9324(harm= 0.9470) dis= 0.00503 next Energy= -1012.939215 (dE=-0.987E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100359110842E+04 0.20192E-03 -0.54109E-01 1792 0.117E+00 0.199E-01 DAV: 2 -0.100359196391E+04 -0.85549E-03 -0.10857E-02 2080 0.161E-01 0.998E-02 DAV: 3 -0.100359189386E+04 0.70047E-04 -0.29308E-04 2176 0.297E-02 0.582E-02 DAV: 4 -0.100359186825E+04 0.25610E-04 -0.15543E-04 2080 0.234E-02 0.219E-02 DAV: 5 -0.100359186652E+04 0.17287E-05 -0.24821E-05 2048 0.121E-02 439 F= -.10129391E+04 E0= -.10129391E+04 d E =-.874563E-03 curvature: -1.78 expect dE=-0.509E-02 dE for cont linesearch -0.178E-04 trial: gam= 1.67421 g(F)= 0.285E-02 g(S)= 0.000E+00 ort =-0.280E-03 (trialstep = 0.122E+00) search vector abs. value= 0.239E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100359209152E+04 -0.22326E-03 -0.51215E-02 1920 0.361E-01 0.721E-02 DAV: 2 -0.100359218770E+04 -0.96186E-04 -0.10707E-03 2016 0.496E-02 0.349E-02 DAV: 3 -0.100359218225E+04 0.54549E-05 -0.16125E-05 1760 0.894E-03 440 F= -.10129394E+04 E0= -.10129394E+04 d E =-.264748E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000265 1 .order -0.000261 -0.000292 -0.000231 step: 0.4897(harm= 0.5884) dis= 0.00509 next Energy= -1012.939803 (dE=-0.701E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100359199240E+04 0.19530E-03 -0.45900E-01 1792 0.108E+00 0.209E-01 DAV: 2 -0.100359281288E+04 -0.82048E-03 -0.93173E-03 2080 0.147E-01 0.105E-01 DAV: 3 -0.100359276061E+04 0.52277E-04 -0.18500E-04 2208 0.260E-02 0.571E-02 DAV: 4 -0.100359275151E+04 0.91021E-05 -0.12340E-04 2080 0.220E-02 0.163E-02 DAV: 5 -0.100359275222E+04 -0.71106E-06 -0.20989E-05 2080 0.100E-02 441 F= -.10129398E+04 E0= -.10129398E+04 d E =-.679420E-03 curvature: -2.82 expect dE=-0.876E-02 dE for cont linesearch -0.188E-04 trial: gam= 0.51998 g(F)= 0.310E-02 g(S)= 0.000E+00 ort = 0.399E-03 (trialstep = 0.196E+00) search vector abs. value= 0.999E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100359325958E+04 -0.50808E-03 -0.52790E-02 1856 0.365E-01 0.647E-02 DAV: 2 -0.100359335313E+04 -0.93544E-04 -0.11107E-03 2080 0.510E-02 0.313E-02 DAV: 3 -0.100359334747E+04 0.56555E-05 -0.24240E-05 2016 0.952E-03 442 F= -.10129404E+04 E0= -.10129404E+04 d E =-.581995E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000582 1 .order -0.000579 -0.000649 -0.000509 step: 0.7835(harm= 0.9107) dis= 0.00525 next Energy= -1012.941290 (dE=-0.151E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100359360419E+04 -0.25107E-03 -0.47405E-01 1792 0.109E+00 0.195E-01 DAV: 2 -0.100359440391E+04 -0.79972E-03 -0.97163E-03 2080 0.152E-01 0.956E-02 DAV: 3 -0.100359434225E+04 0.61655E-04 -0.24820E-04 2208 0.284E-02 0.528E-02 DAV: 4 -0.100359432547E+04 0.16782E-04 -0.11710E-04 2112 0.206E-02 0.201E-02 DAV: 5 -0.100359432490E+04 0.57023E-06 -0.17843E-05 1984 0.107E-02 443 F= -.10129413E+04 E0= -.10129413E+04 d E =-.151713E-02 curvature: -1.33 expect dE=-0.429E-02 dE for cont linesearch -0.461E-04 trial: gam= 1.03188 g(F)= 0.322E-02 g(S)= 0.000E+00 ort = 0.588E-03 (trialstep = 0.208E+00) search vector abs. value= 0.151E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100359480045E+04 -0.47498E-03 -0.96970E-02 1920 0.492E-01 0.148E-01 DAV: 2 -0.100359499051E+04 -0.19006E-03 -0.21676E-03 2112 0.691E-02 0.466E-02 DAV: 3 -0.100359497589E+04 0.14621E-04 -0.43433E-05 2144 0.130E-02 0.233E-02 DAV: 4 -0.100359497520E+04 0.68912E-06 -0.23536E-05 2080 0.975E-03 444 F= -.10129420E+04 E0= -.10129420E+04 d E =-.656145E-03 trial-energy change: -0.000656 1 .order -0.000635 -0.000796 -0.000474 step: 0.5141(harm= 0.5141) dis= 0.00399 next Energy= -1012.942284 (dE=-0.985E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100359504502E+04 -0.69129E-04 -0.21180E-01 1792 0.727E-01 0.219E-01 DAV: 2 -0.100359545262E+04 -0.40760E-03 -0.47293E-03 2112 0.102E-01 0.699E-02 DAV: 3 -0.100359541682E+04 0.35805E-04 -0.10474E-04 2144 0.196E-02 0.351E-02 DAV: 4 -0.100359541021E+04 0.66044E-05 -0.55434E-05 2080 0.149E-02 445 F= -.10129424E+04 E0= -.10129424E+04 d E =-.109933E-02 curvature: -1.01 expect dE=-0.147E-02 dE for cont linesearch -0.207E-05 trial: gam= 0.61585 g(F)= 0.145E-02 g(S)= 0.000E+00 ort = 0.176E-03 (trialstep = 0.269E+00) search vector abs. value= 0.738E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100359565499E+04 -0.23818E-03 -0.67607E-02 1920 0.415E-01 0.841E-02 DAV: 2 -0.100359578201E+04 -0.12702E-03 -0.14526E-03 2048 0.586E-02 0.415E-02 DAV: 3 -0.100359577419E+04 0.78165E-05 -0.30784E-05 2048 0.117E-02 446 F= -.10129428E+04 E0= -.10129428E+04 d E =-.384457E-03 trial-energy change: -0.000384 1 .order -0.000359 -0.000419 -0.000299 step: 0.9373(harm= 0.9373) dis= 0.00500 next Energy= -1012.943128 (dE=-0.730E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100359531827E+04 0.46374E-03 -0.41395E-01 1792 0.103E+00 0.205E-01 DAV: 2 -0.100359607641E+04 -0.75814E-03 -0.86654E-03 2112 0.143E-01 0.102E-01 DAV: 3 -0.100359602217E+04 0.54244E-04 -0.19898E-04 2208 0.281E-02 0.522E-02 DAV: 4 -0.100359601365E+04 0.85210E-05 -0.98509E-05 2112 0.196E-02 447 F= -.10129431E+04 E0= -.10129431E+04 d E =-.673286E-03 curvature: -2.22 expect dE=-0.100E-01 dE for cont linesearch -0.743E-04 ZBRENT: interpolating opt : 0.7306 next Energy= -1012.943123 (dE=-0.725E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100359597234E+04 0.49828E-04 -0.39463E-02 1920 0.318E-01 0.588E-02 DAV: 2 -0.100359604848E+04 -0.76140E-04 -0.82837E-04 2048 0.441E-02 0.293E-02 DAV: 3 -0.100359604463E+04 0.38491E-05 -0.14295E-05 1728 0.802E-03 448 F= -.10129431E+04 E0= -.10129431E+04 d E =-.689242E-03 curvature: -1.53 expect dE=-0.417E-02 dE for cont linesearch -0.721E-05 trial: gam= 1.85460 g(F)= 0.272E-02 g(S)= 0.000E+00 ort = 0.186E-03 (trialstep = 0.926E-01) search vector abs. value= 0.288E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100359623644E+04 -0.18795E-03 -0.31248E-02 1920 0.281E-01 0.412E-02 DAV: 2 -0.100359629799E+04 -0.61555E-04 -0.65399E-04 2112 0.381E-02 0.189E-02 DAV: 3 -0.100359629520E+04 0.27894E-05 -0.63375E-06 1664 0.598E-03 449 F= -.10129434E+04 E0= -.10129434E+04 d E =-.270466E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000270 1 .order -0.000270 -0.000284 -0.000256 step: 0.3704(harm= 0.9502) dis= 0.00409 next Energy= -1012.944544 (dE=-0.146E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100359646427E+04 -0.16628E-03 -0.27603E-01 1792 0.832E-01 0.128E-01 DAV: 2 -0.100359696044E+04 -0.49617E-03 -0.54161E-03 2048 0.110E-01 0.584E-02 DAV: 3 -0.100359693621E+04 0.24236E-04 -0.84717E-05 2144 0.175E-02 0.336E-02 DAV: 4 -0.100359693234E+04 0.38715E-05 -0.62173E-05 2080 0.160E-02 450 F= -.10129441E+04 E0= -.10129441E+04 d E =-.966315E-03 curvature: -2.42 expect dE=-0.527E-02 dE for cont linesearch -0.266E-03 ZBRENT: increasing intervall opt : 0.9260 next Energy= -1012.944492 (dE=-0.140E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100359571264E+04 0.12236E-02 -0.11122E+00 1792 0.167E+00 0.257E-01 DAV: 2 -0.100359776941E+04 -0.20568E-02 -0.22296E-02 2112 0.223E-01 0.117E-01 DAV: 3 -0.100359766362E+04 0.10579E-03 -0.34579E-04 2112 0.359E-02 0.677E-02 DAV: 4 -0.100359764189E+04 0.21725E-04 -0.27574E-04 2112 0.329E-02 0.215E-02 DAV: 5 -0.100359764311E+04 -0.12230E-05 -0.50463E-05 2144 0.147E-02 451 F= -.10129449E+04 E0= -.10129449E+04 d E =-.178998E-02 curvature: -3.99 expect dE=-0.191E-01 dE for cont linesearch -0.121E-03 ZBRENT: increasing intervall opt : 2.0373 next Energy= -1012.944981 (dE=-0.189E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100358921838E+04 0.84235E-02 -0.44400E+00 1792 0.334E+00 0.509E-01 DAV: 2 -0.100359751181E+04 -0.82934E-02 -0.89106E-02 2112 0.446E-01 0.232E-01 DAV: 3 -0.100359708216E+04 0.42964E-03 -0.13557E-03 2112 0.706E-02 0.134E-01 DAV: 4 -0.100359697673E+04 0.10543E-03 -0.10739E-03 2112 0.646E-02 0.417E-02 DAV: 5 -0.100359698094E+04 -0.42093E-05 -0.20414E-04 2176 0.290E-02 0.241E-02 DAV: 6 -0.100359698791E+04 -0.69714E-05 -0.56673E-05 2112 0.129E-02 452 F= -.10129444E+04 E0= -.10129444E+04 d E =-.134094E-02 curvature: -3.40 expect dE=-0.732E-01 dE for cont linesearch -0.375E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 1.3085 next Energy= -1012.945056 (dE=-0.197E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100359439789E+04 0.25830E-02 -0.19076E+00 1792 0.219E+00 0.329E-01 DAV: 2 -0.100359794785E+04 -0.35500E-02 -0.38124E-02 2080 0.292E-01 0.153E-01 DAV: 3 -0.100359776935E+04 0.17850E-03 -0.59221E-04 2176 0.464E-02 0.889E-02 DAV: 4 -0.100359773561E+04 0.33744E-04 -0.49020E-04 2048 0.434E-02 0.277E-02 DAV: 5 -0.100359773884E+04 -0.32301E-05 -0.86611E-05 2144 0.188E-02 453 F= -.10129450E+04 E0= -.10129450E+04 d E =-.195971E-02 curvature: -1.62 expect dE=-0.144E-01 dE for cont linesearch -0.493E-06 trial: gam= 3.12598 g(F)= 0.886E-02 g(S)= 0.000E+00 ort =-0.936E-04 (trialstep = 0.334E-01) search vector abs. value= 0.290E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100359794812E+04 -0.21251E-03 -0.40507E-02 2016 0.318E-01 0.397E-02 DAV: 2 -0.100359801841E+04 -0.70289E-04 -0.77669E-04 2144 0.419E-02 0.230E-02 DAV: 3 -0.100359801474E+04 0.36702E-05 -0.11050E-05 1728 0.660E-03 454 F= -.10129453E+04 E0= -.10129453E+04 d E =-.288965E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000289 1 .order -0.000282 -0.000286 -0.000277 step: 0.1335(harm= 1.0620) dis= 0.00476 next Energy= -1012.949598 (dE=-0.455E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100359815090E+04 -0.13249E-03 -0.36048E-01 1792 0.949E-01 0.127E-01 DAV: 2 -0.100359879688E+04 -0.64598E-03 -0.70500E-03 2080 0.125E-01 0.665E-02 DAV: 3 -0.100359876740E+04 0.29481E-04 -0.10900E-04 2144 0.194E-02 0.397E-02 DAV: 4 -0.100359876138E+04 0.60244E-05 -0.81339E-05 2112 0.178E-02 455 F= -.10129461E+04 E0= -.10129461E+04 d E =-.107311E-02 curvature: -3.33 expect dE=-0.202E-01 dE for cont linesearch -0.358E-03 ZBRENT: increasing intervall opt : 0.3338 next Energy= -1012.946696 (dE=-0.165E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100359726414E+04 0.15033E-02 -0.14510E+00 1792 0.190E+00 0.255E-01 DAV: 2 -0.100359993760E+04 -0.26735E-02 -0.29026E-02 2080 0.254E-01 0.132E-01 DAV: 3 -0.100359981534E+04 0.12226E-03 -0.44194E-04 2080 0.393E-02 0.789E-02 DAV: 4 -0.100359978522E+04 0.30121E-04 -0.34551E-04 2112 0.362E-02 0.258E-02 DAV: 5 -0.100359978764E+04 -0.24177E-05 -0.61308E-05 2112 0.164E-02 456 F= -.10129472E+04 E0= -.10129472E+04 d E =-.216656E-02 curvature: -5.34 expect dE=-0.217E-01 dE for cont linesearch -0.323E-03 ZBRENT: increasing intervall opt : 0.7344 next Energy= -1012.948330 (dE=-0.328E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100359018191E+04 0.96033E-02 -0.57952E+00 1792 0.381E+00 0.504E-01 DAV: 2 -0.100360098335E+04 -0.10801E-01 -0.11625E-01 2112 0.507E-01 0.260E-01 DAV: 3 -0.100360048407E+04 0.49928E-03 -0.17283E-03 2112 0.772E-02 0.157E-01 DAV: 4 -0.100360033740E+04 0.14667E-03 -0.13523E-03 2112 0.713E-02 0.503E-02 DAV: 5 -0.100360034700E+04 -0.96043E-05 -0.24999E-04 2176 0.324E-02 0.258E-02 DAV: 6 -0.100360035632E+04 -0.93150E-05 -0.69961E-05 2112 0.144E-02 457 F= -.10129479E+04 E0= -.10129479E+04 d E =-.283642E-02 curvature: -18.45 expect dE=-0.143E+00 dE for cont linesearch -0.123E-03 trial: gam= 0.92159 g(F)= 0.777E-02 g(S)= 0.000E+00 ort =-0.139E-02 (trialstep = 0.174E+00) search vector abs. value= 0.251E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100359962682E+04 0.72019E-03 -0.95985E-01 1792 0.154E+00 0.217E-01 DAV: 2 -0.100360143393E+04 -0.18071E-02 -0.19293E-02 2048 0.206E-01 0.107E-01 DAV: 3 -0.100360135546E+04 0.78472E-04 -0.26990E-04 2112 0.308E-02 0.635E-02 DAV: 4 -0.100360134520E+04 0.10258E-04 -0.22389E-04 2080 0.294E-02 0.192E-02 DAV: 5 -0.100360135123E+04 -0.60243E-05 -0.41282E-05 2176 0.133E-02 458 F= -.10129489E+04 E0= -.10129489E+04 d E =-.104012E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001040 1 .order -0.000998 -0.001126 -0.000870 step: 0.6943(harm= 0.7632) dis= 0.02351 next Energy= -1012.950359 (dE=-0.248E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100358716332E+04 0.14182E-01 -0.86199E+00 1792 0.462E+00 0.645E-01 DAV: 2 -0.100360337754E+04 -0.16214E-01 -0.17320E-01 2112 0.618E-01 0.324E-01 DAV: 3 -0.100360260278E+04 0.77476E-03 -0.24714E-03 2144 0.935E-02 0.192E-01 DAV: 4 -0.100360240332E+04 0.19946E-03 -0.21121E-03 2112 0.890E-02 0.592E-02 DAV: 5 -0.100360241161E+04 -0.82888E-05 -0.40103E-04 2272 0.406E-02 0.314E-02 DAV: 6 -0.100360242521E+04 -0.13606E-04 -0.10115E-04 2112 0.168E-02 0.165E-02 DAV: 7 -0.100360243027E+04 -0.50591E-05 -0.36280E-06 1568 0.647E-03 459 F= -.10129501E+04 E0= -.10129501E+04 d E =-.220039E-02 curvature: -14.59 expect dE=-0.200E+00 dE for cont linesearch -0.264E-04 trial: gam= 1.58837 g(F)= 0.137E-01 g(S)= 0.000E+00 ort =-0.674E-03 (trialstep = 0.108E+00) search vector abs. value= 0.646E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100360202205E+04 0.40317E-03 -0.96407E-01 1792 0.154E+00 0.199E-01 DAV: 2 -0.100360380580E+04 -0.17838E-02 -0.19092E-02 2080 0.204E-01 0.102E-01 DAV: 3 -0.100360372821E+04 0.77592E-04 -0.26607E-04 2144 0.298E-02 0.615E-02 DAV: 4 -0.100360371480E+04 0.13411E-04 -0.23616E-04 2112 0.302E-02 0.189E-02 DAV: 5 -0.100360372047E+04 -0.56761E-05 -0.43969E-05 2176 0.132E-02 460 F= -.10129514E+04 E0= -.10129514E+04 d E =-.131593E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001316 1 .order -0.001286 -0.001368 -0.001203 step: 0.4324(harm= 0.8948) dis= 0.02391 next Energy= -1012.955747 (dE=-0.566E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100359157562E+04 0.12139E-01 -0.86621E+00 1792 0.461E+00 0.599E-01 DAV: 2 -0.100360770824E+04 -0.16133E-01 -0.17181E-01 2112 0.612E-01 0.306E-01 DAV: 3 -0.100360698291E+04 0.72533E-03 -0.23751E-03 2144 0.899E-02 0.184E-01 DAV: 4 -0.100360678200E+04 0.20090E-03 -0.21715E-03 2048 0.899E-02 0.578E-02 DAV: 5 -0.100360678888E+04 -0.68762E-05 -0.41094E-04 2208 0.401E-02 0.328E-02 DAV: 6 -0.100360680136E+04 -0.12474E-04 -0.11489E-04 2112 0.180E-02 0.165E-02 DAV: 7 -0.100360680673E+04 -0.53709E-05 -0.47500E-06 1632 0.660E-03 461 F= -.10129545E+04 E0= -.10129545E+04 d E =-.441565E-02 curvature: -14.94 expect dE=-0.144E+00 dE for cont linesearch -0.140E-02 ZBRENT: increasing intervall opt : 1.0811 next Energy= -1012.957357 (dE=-0.727E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100354748253E+04 0.59319E-01 -0.34664E+01 1792 0.924E+00 0.120E+00 DAV: 2 -0.100361311649E+04 -0.65634E-01 -0.69868E-01 2080 0.123E+00 0.616E-01 DAV: 3 -0.100361012319E+04 0.29933E-02 -0.98065E-03 2176 0.181E-01 0.372E-01 DAV: 4 -0.100360922581E+04 0.89738E-03 -0.87602E-03 2080 0.179E-01 0.117E-01 DAV: 5 -0.100360924263E+04 -0.16821E-04 -0.16443E-03 2240 0.802E-02 0.651E-02 DAV: 6 -0.100360928083E+04 -0.38204E-04 -0.46297E-04 2112 0.361E-02 0.332E-02 DAV: 7 -0.100360929143E+04 -0.10598E-04 -0.31516E-05 2080 0.136E-02 0.188E-02 DAV: 8 -0.100360932605E+04 -0.34617E-04 -0.20902E-05 2016 0.981E-03 0.546E-03 DAV: 9 -0.100360934573E+04 -0.19678E-04 -0.15901E-06 1568 0.438E-03 0.297E-03 DAV: 10 -0.100360936692E+04 -0.21191E-04 0.10803E-06 1472 0.243E-03 0.204E-03 DAV: 11 -0.100360939424E+04 -0.27324E-04 0.13906E-06 1440 0.265E-03 0.133E-03 DAV: 12 -0.100360941706E+04 -0.22819E-04 0.10592E-06 1472 0.266E-03 0.915E-04 DAV: 13 -0.100360942996E+04 -0.12899E-04 0.17600E-06 1472 0.152E-03 0.811E-04 DAV: 14 -0.100360943650E+04 -0.65418E-05 0.22137E-06 1504 0.741E-04 462 F= -.10129569E+04 E0= -.10129569E+04 d E =-.679620E-02 curvature: -30.59 expect dE=-0.898E+00 dE for cont linesearch -0.108E-04 trial: gam= 2.13364 g(F)= 0.293E-01 g(S)= 0.000E+00 ort =-0.476E-03 (trialstep = 0.659E-01) search vector abs. value= 0.297E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100360841623E+04 0.10137E-02 -0.16584E+00 1792 0.202E+00 0.266E-01 DAV: 2 -0.100361149085E+04 -0.30746E-02 -0.32883E-02 2112 0.266E-01 0.134E-01 DAV: 3 -0.100361135408E+04 0.13676E-03 -0.45800E-04 2144 0.391E-02 0.799E-02 DAV: 4 -0.100361132114E+04 0.32942E-04 -0.39588E-04 2112 0.384E-02 0.247E-02 DAV: 5 -0.100361132357E+04 -0.24254E-05 -0.71712E-05 2144 0.169E-02 463 F= -.10129587E+04 E0= -.10129587E+04 d E =-.180647E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001806 1 .order -0.001814 -0.001866 -0.001762 step: 0.2635(harm= 1.1777) dis= 0.03170 next Energy= -1012.973561 (dE=-0.167E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100358950723E+04 0.21814E-01 -0.14921E+01 1792 0.605E+00 0.802E-01 DAV: 2 -0.100361757735E+04 -0.28070E-01 -0.29900E-01 2112 0.804E-01 0.401E-01 DAV: 3 -0.100361633661E+04 0.12407E-02 -0.41930E-03 2112 0.118E-01 0.240E-01 DAV: 4 -0.100361597767E+04 0.35894E-03 -0.35720E-03 2112 0.114E-01 0.754E-02 DAV: 5 -0.100361599102E+04 -0.13353E-04 -0.66127E-04 2240 0.510E-02 0.418E-02 DAV: 6 -0.100361600658E+04 -0.15554E-04 -0.18127E-04 2080 0.226E-02 0.213E-02 DAV: 7 -0.100361601019E+04 -0.36122E-05 -0.10068E-05 1856 0.838E-03 464 F= -.10129630E+04 E0= -.10129630E+04 d E =-.616917E-02 curvature: -19.98 expect dE=-0.265E+00 dE for cont linesearch -0.217E-02 ZBRENT: increasing intervall opt : 0.6588 next Energy= -1012.966665 (dE=-0.978E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100351148012E+04 0.10453E+00 -0.59673E+01 1792 0.121E+01 0.161E+00 DAV: 2 -0.100362712099E+04 -0.11564E+00 -0.12321E+00 2112 0.163E+00 0.808E-01 DAV: 3 -0.100362192299E+04 0.51980E-02 -0.17650E-02 2176 0.243E-01 0.487E-01 DAV: 4 -0.100362031175E+04 0.16112E-02 -0.14772E-02 2112 0.230E-01 0.156E-01 DAV: 5 -0.100362034576E+04 -0.34007E-04 -0.26428E-03 2176 0.103E-01 0.847E-02 DAV: 6 -0.100362040915E+04 -0.63392E-04 -0.81266E-04 2080 0.482E-02 0.432E-02 DAV: 7 -0.100362041636E+04 -0.72129E-05 -0.61994E-05 2112 0.182E-02 465 F= -.10129666E+04 E0= -.10129666E+04 d E =-.970395E-02 curvature: -33.31 expect dE=-0.898E+00 dE for cont linesearch -0.421E-04 trial: gam= 1.02590 g(F)= 0.270E-01 g(S)= 0.000E+00 ort = 0.194E-02 (trialstep = 0.174E+00) search vector abs. value= 0.315E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100360291529E+04 0.17494E-01 -0.12342E+01 1792 0.551E+00 0.704E-01 DAV: 2 -0.100362617869E+04 -0.23263E-01 -0.24780E-01 2080 0.733E-01 0.363E-01 DAV: 3 -0.100362515811E+04 0.10206E-02 -0.34297E-03 2208 0.106E-01 0.222E-01 DAV: 4 -0.100362484797E+04 0.31014E-03 -0.30284E-03 2080 0.107E-01 0.684E-02 DAV: 5 -0.100362487816E+04 -0.30188E-04 -0.58199E-04 2176 0.471E-02 0.393E-02 DAV: 6 -0.100362490756E+04 -0.29406E-04 -0.16227E-04 2112 0.215E-02 0.199E-02 DAV: 7 -0.100362492245E+04 -0.14886E-04 -0.94629E-06 1728 0.833E-03 0.113E-02 DAV: 8 -0.100362495457E+04 -0.32119E-04 -0.95254E-06 1728 0.683E-03 0.357E-03 DAV: 9 -0.100362496795E+04 -0.13378E-04 0.35162E-07 1504 0.296E-03 0.215E-03 DAV: 10 -0.100362498610E+04 -0.18157E-04 0.14323E-06 1408 0.190E-03 0.153E-03 DAV: 11 -0.100362500265E+04 -0.16546E-04 0.19659E-06 1472 0.154E-03 0.122E-03 DAV: 12 -0.100362502397E+04 -0.21322E-04 0.16078E-06 1440 0.210E-03 0.699E-04 DAV: 13 -0.100362503360E+04 -0.96329E-05 0.19259E-06 1472 0.120E-03 466 F= -.10129710E+04 E0= -.10129710E+04 d E =-.440119E-02 trial-energy change: -0.004401 1 .order -0.004320 -0.005023 -0.003617 step: 0.4175(harm= 0.6202) dis= 0.05189 next Energy= -1012.973752 (dE=-0.717E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100358506395E+04 0.39960E-01 -0.24349E+01 1792 0.776E+00 0.990E-01 DAV: 2 -0.100363124627E+04 -0.46182E-01 -0.49186E-01 2112 0.103E+00 0.512E-01 DAV: 3 -0.100362920728E+04 0.20390E-02 -0.68119E-03 2176 0.151E-01 0.313E-01 DAV: 4 -0.100362855483E+04 0.65244E-03 -0.61066E-03 2112 0.150E-01 0.979E-02 DAV: 5 -0.100362857084E+04 -0.16011E-04 -0.11397E-03 2176 0.667E-02 0.554E-02 DAV: 6 -0.100362859160E+04 -0.20753E-04 -0.34632E-04 2080 0.313E-02 0.279E-02 DAV: 7 -0.100362859304E+04 -0.14394E-05 -0.24368E-05 2016 0.119E-02 467 F= -.10129743E+04 E0= -.10129743E+04 d E =-.773482E-02 curvature: -26.82 expect dE=-0.483E+00 dE for cont linesearch -0.695E-03 ZBRENT: increasing intervall opt : 0.9053 next Energy= -1012.972969 (dE=-0.639E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100344528513E+04 0.18331E+00 -0.97234E+01 1792 0.156E+01 0.200E+00 DAV: 2 -0.100363982816E+04 -0.19454E+00 -0.20731E+00 2080 0.211E+00 0.104E+00 DAV: 3 -0.100363123445E+04 0.85937E-02 -0.29411E-02 2176 0.317E-01 0.643E-01 DAV: 4 -0.100362841479E+04 0.28197E-02 -0.27035E-02 2112 0.311E-01 0.212E-01 DAV: 5 -0.100362839004E+04 0.24749E-04 -0.46742E-03 2176 0.138E-01 0.118E-01 DAV: 6 -0.100362848702E+04 -0.96979E-04 -0.17606E-03 2080 0.716E-02 0.573E-02 DAV: 7 -0.100362848923E+04 -0.22053E-05 -0.14245E-04 2080 0.268E-02 0.328E-02 DAV: 8 -0.100362855441E+04 -0.65189E-04 -0.78159E-05 2112 0.168E-02 0.102E-02 DAV: 9 -0.100362858849E+04 -0.34077E-04 -0.95801E-06 1696 0.767E-03 0.501E-03 DAV: 10 -0.100362862535E+04 -0.36858E-04 -0.18570E-06 1440 0.418E-03 0.352E-03 DAV: 11 -0.100362866862E+04 -0.43274E-04 0.51488E-07 1472 0.365E-03 0.230E-03 DAV: 12 -0.100362871400E+04 -0.45375E-04 -0.64286E-07 1440 0.439E-03 0.146E-03 DAV: 13 -0.100362873912E+04 -0.25126E-04 0.56883E-07 1472 0.261E-03 0.146E-03 DAV: 14 -0.100362875072E+04 -0.11592E-04 0.19152E-06 1472 0.123E-03 0.975E-04 DAV: 15 -0.100362876226E+04 -0.11540E-04 0.19626E-06 1472 0.105E-03 0.326E-04 DAV: 16 -0.100362876785E+04 -0.55923E-05 0.22539E-06 1504 0.597E-04 468 F= -.10129746E+04 E0= -.10129746E+04 d E =-.802753E-02 curvature: 52.10 expect dE= 0.350E+01 dE for cont linesearch 0.215E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6330 next Energy= -1012.975293 (dE=-0.871E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100357548176E+04 0.53280E-01 -0.30340E+01 1792 0.874E+00 0.110E+00 DAV: 2 -0.100363328940E+04 -0.57808E-01 -0.61381E-01 2112 0.115E+00 0.571E-01 DAV: 3 -0.100363070471E+04 0.25847E-02 -0.83835E-03 2176 0.171E-01 0.347E-01 DAV: 4 -0.100362988377E+04 0.82094E-03 -0.79590E-03 2144 0.177E-01 0.108E-01 DAV: 5 -0.100362990667E+04 -0.22905E-04 -0.14669E-03 2144 0.748E-02 0.663E-02 DAV: 6 -0.100362992870E+04 -0.22030E-04 -0.51205E-04 2176 0.383E-02 0.313E-02 DAV: 7 -0.100362993357E+04 -0.48656E-05 -0.35439E-05 2144 0.138E-02 469 F= -.10129756E+04 E0= -.10129756E+04 d E =-.901424E-02 curvature: -23.56 expect dE=-0.744E+00 dE for cont linesearch -0.423E-04 trial: gam= 1.07081 g(F)= 0.316E-01 g(S)= 0.000E+00 ort = 0.238E-02 (trialstep = 0.229E+00) search vector abs. value= 0.365E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100359200887E+04 0.37920E-01 -0.24793E+01 1792 0.785E+00 0.994E-01 DAV: 2 -0.100363927363E+04 -0.47265E-01 -0.50196E-01 2048 0.104E+00 0.511E-01 DAV: 3 -0.100363720009E+04 0.20735E-02 -0.68127E-03 2176 0.154E-01 0.311E-01 DAV: 4 -0.100363658115E+04 0.61894E-03 -0.64370E-03 2112 0.153E-01 0.100E-01 DAV: 5 -0.100363658107E+04 0.82073E-07 -0.11719E-03 2176 0.684E-02 0.561E-02 DAV: 6 -0.100363659772E+04 -0.16651E-04 -0.37106E-04 2112 0.323E-02 0.282E-02 DAV: 7 -0.100363659250E+04 0.52179E-05 -0.24944E-05 2144 0.116E-02 470 F= -.10129824E+04 E0= -.10129824E+04 d E =-.679277E-02 trial-energy change: -0.006793 1 .order -0.006477 -0.007823 -0.005131 step: 0.4200(harm= 0.6662) dis= 0.05561 next Energy= -1012.984710 (dE=-0.911E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100360852053E+04 0.28077E-01 -0.17207E+01 1792 0.656E+00 0.829E-01 DAV: 2 -0.100364131553E+04 -0.32795E-01 -0.34902E-01 2112 0.871E-01 0.424E-01 DAV: 3 -0.100363984857E+04 0.14670E-02 -0.46992E-03 2176 0.128E-01 0.259E-01 DAV: 4 -0.100363938997E+04 0.45859E-03 -0.44280E-03 2112 0.128E-01 0.820E-02 DAV: 5 -0.100363940245E+04 -0.12472E-04 -0.82125E-04 2176 0.568E-02 0.468E-02 DAV: 6 -0.100363942400E+04 -0.21554E-04 -0.25231E-04 2080 0.268E-02 0.236E-02 DAV: 7 -0.100363942912E+04 -0.51249E-05 -0.16297E-05 2048 0.980E-03 471 F= -.10129856E+04 E0= -.10129856E+04 d E =-.995435E-02 curvature: -24.33 expect dE=-0.442E+00 dE for cont linesearch -0.848E-03 ZBRENT: increasing intervall opt : 0.8016 next Energy= -1012.985617 (dE=-0.100E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100350854153E+04 0.13088E+00 -0.68691E+01 1792 0.131E+01 0.167E+00 DAV: 2 -0.100364517857E+04 -0.13664E+00 -0.14542E+00 2112 0.178E+00 0.860E-01 DAV: 3 -0.100363902515E+04 0.61534E-02 -0.20004E-02 2176 0.265E-01 0.529E-01 DAV: 4 -0.100363708897E+04 0.19362E-02 -0.19510E-02 2112 0.263E-01 0.176E-01 DAV: 5 -0.100363705730E+04 0.31663E-04 -0.33694E-03 2208 0.118E-01 0.992E-02 DAV: 6 -0.100363713354E+04 -0.76235E-04 -0.12734E-03 2080 0.608E-02 0.486E-02 DAV: 7 -0.100363713688E+04 -0.33447E-05 -0.94896E-05 2144 0.215E-02 472 F= -.10129845E+04 E0= -.10129845E+04 d E =-.893480E-02 curvature: -1.85 expect dE=-0.751E-01 dE for cont linesearch -0.126E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5789 next Energy= -1012.986449 (dE=-0.109E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100359745820E+04 0.39675E-01 -0.23399E+01 1792 0.769E+00 0.964E-01 DAV: 2 -0.100364227517E+04 -0.44817E-01 -0.47453E-01 2080 0.102E+00 0.495E-01 DAV: 3 -0.100364031389E+04 0.19613E-02 -0.62234E-03 2208 0.149E-01 0.301E-01 DAV: 4 -0.100363975048E+04 0.56341E-03 -0.60681E-03 2080 0.153E-01 0.944E-02 DAV: 5 -0.100363977069E+04 -0.20208E-04 -0.11510E-03 2176 0.665E-02 0.557E-02 DAV: 6 -0.100363978806E+04 -0.17371E-04 -0.34716E-04 2080 0.310E-02 0.271E-02 DAV: 7 -0.100363978543E+04 0.26266E-05 -0.21679E-05 2144 0.108E-02 473 F= -.10129863E+04 E0= -.10129863E+04 d E =-.107392E-01 curvature: -13.12 expect dE=-0.309E+00 dE for cont linesearch -0.436E-05 trial: gam= 0.46703 g(F)= 0.236E-01 g(S)= 0.000E+00 ort =-0.110E-02 (trialstep = 0.299E+00) search vector abs. value= 0.819E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100362782899E+04 0.11959E-01 -0.91990E+00 1792 0.482E+00 0.694E-01 DAV: 2 -0.100364546062E+04 -0.17632E-01 -0.18883E-01 2016 0.645E-01 0.343E-01 DAV: 3 -0.100364458588E+04 0.87475E-03 -0.26935E-03 2176 0.991E-02 0.200E-01 DAV: 4 -0.100364435586E+04 0.23002E-03 -0.23369E-03 2080 0.919E-02 0.605E-02 DAV: 5 -0.100364435555E+04 0.30223E-06 -0.41648E-04 2176 0.415E-02 0.338E-02 DAV: 6 -0.100364435958E+04 -0.40311E-05 -0.13163E-04 2112 0.192E-02 0.176E-02 DAV: 7 -0.100364435795E+04 0.16335E-05 -0.65067E-06 1760 0.751E-03 474 F= -.10129912E+04 E0= -.10129912E+04 d E =-.483992E-02 trial-energy change: -0.004840 1 .order -0.004806 -0.006892 -0.002721 step: 0.4943(harm= 0.4943) dis= 0.02940 next Energy= -1012.992032 (dE=-0.569E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100363783701E+04 0.65226E-02 -0.39242E+00 1792 0.315E+00 0.454E-01 DAV: 2 -0.100364534865E+04 -0.75116E-02 -0.80720E-02 2080 0.422E-01 0.224E-01 DAV: 3 -0.100364497090E+04 0.37776E-03 -0.11491E-03 2144 0.643E-02 0.130E-01 DAV: 4 -0.100364486883E+04 0.10207E-03 -0.98102E-04 2080 0.601E-02 0.388E-02 DAV: 5 -0.100364487361E+04 -0.47817E-05 -0.17978E-04 2176 0.271E-02 0.223E-02 DAV: 6 -0.100364487921E+04 -0.56020E-05 -0.52598E-05 2080 0.124E-02 475 F= -.10129919E+04 E0= -.10129919E+04 d E =-.559968E-02 curvature: -8.79 expect dE=-0.177E+00 dE for cont linesearch -0.359E-04 trial: gam= 0.84520 g(F)= 0.202E-01 g(S)= 0.000E+00 ort =-0.183E-02 (trialstep = 0.338E+00) search vector abs. value= 0.602E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100363428121E+04 0.10592E-01 -0.82256E+00 1792 0.456E+00 0.646E-01 DAV: 2 -0.100365025276E+04 -0.15972E-01 -0.16997E-01 2112 0.611E-01 0.319E-01 DAV: 3 -0.100364953024E+04 0.72252E-03 -0.23559E-03 2144 0.921E-02 0.189E-01 DAV: 4 -0.100364936297E+04 0.16727E-03 -0.21411E-03 2112 0.885E-02 0.572E-02 DAV: 5 -0.100364936938E+04 -0.64142E-05 -0.38721E-04 2176 0.395E-02 0.329E-02 DAV: 6 -0.100364938250E+04 -0.13115E-04 -0.12411E-04 2112 0.185E-02 0.170E-02 DAV: 7 -0.100364938741E+04 -0.49090E-05 -0.55702E-06 1760 0.696E-03 476 F= -.10129970E+04 E0= -.10129970E+04 d E =-.506964E-02 trial-energy change: -0.005070 1 .order -0.005063 -0.006299 -0.003828 step: 0.8621(harm= 0.8621) dis= 0.04232 next Energy= -1012.999966 (dE=-0.803E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100361429926E+04 0.35083E-01 -0.19735E+01 1792 0.708E+00 0.100E+00 DAV: 2 -0.100365306077E+04 -0.38762E-01 -0.41318E-01 2112 0.951E-01 0.498E-01 DAV: 3 -0.100365125265E+04 0.18081E-02 -0.58119E-03 2144 0.145E-01 0.296E-01 DAV: 4 -0.100365079993E+04 0.45272E-03 -0.54083E-03 2112 0.140E-01 0.911E-02 DAV: 5 -0.100365080412E+04 -0.41847E-05 -0.95683E-04 2176 0.623E-02 0.525E-02 DAV: 6 -0.100365083063E+04 -0.26509E-04 -0.33323E-04 2112 0.303E-02 0.268E-02 DAV: 7 -0.100365083794E+04 -0.73092E-05 -0.21226E-05 2144 0.112E-02 477 F= -.10129996E+04 E0= -.10129996E+04 d E =-.761637E-02 curvature: -13.94 expect dE=-0.448E+00 dE for cont linesearch -0.227E-04 trial: gam= 1.48148 g(F)= 0.321E-01 g(S)= 0.000E+00 ort =-0.991E-03 (trialstep = 0.197E+00) search vector abs. value= 0.135E+01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100364343528E+04 0.73953E-02 -0.61024E+00 1792 0.394E+00 0.554E-01 DAV: 2 -0.100365544948E+04 -0.12014E-01 -0.12793E-01 2080 0.531E-01 0.268E-01 DAV: 3 -0.100365491015E+04 0.53933E-03 -0.17532E-03 2144 0.804E-02 0.157E-01 DAV: 4 -0.100365479910E+04 0.11105E-03 -0.15481E-03 2112 0.750E-02 0.506E-02 DAV: 5 -0.100365481404E+04 -0.14947E-04 -0.27747E-04 2176 0.340E-02 0.273E-02 DAV: 6 -0.100365483234E+04 -0.18299E-04 -0.79622E-05 2112 0.151E-02 0.139E-02 DAV: 7 -0.100365483920E+04 -0.68535E-05 -0.28711E-06 1568 0.572E-03 478 F= -.10130047E+04 E0= -.10130047E+04 d E =-.511583E-02 trial-energy change: -0.005116 1 .order -0.005022 -0.006058 -0.003985 step: 0.4347(harm= 0.5772) dis= 0.03139 next Energy= -1013.007227 (dE=-0.767E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100364026938E+04 0.14563E-01 -0.88062E+00 1792 0.473E+00 0.666E-01 DAV: 2 -0.100365763857E+04 -0.17369E-01 -0.18514E-01 2080 0.637E-01 0.323E-01 DAV: 3 -0.100365683868E+04 0.79989E-03 -0.25482E-03 2144 0.971E-02 0.190E-01 DAV: 4 -0.100365665596E+04 0.18272E-03 -0.22753E-03 2112 0.907E-02 0.613E-02 DAV: 5 -0.100365666626E+04 -0.10302E-04 -0.40537E-04 2176 0.411E-02 0.331E-02 DAV: 6 -0.100365668266E+04 -0.16396E-04 -0.12024E-04 2112 0.185E-02 0.167E-02 DAV: 7 -0.100365668656E+04 -0.39089E-05 -0.56214E-06 1632 0.695E-03 479 F= -.10130080E+04 E0= -.10130080E+04 d E =-.840634E-02 curvature: -10.92 expect dE=-0.195E+00 dE for cont linesearch -0.342E-03 ZBRENT: extrapolating opt : 0.5476 next Energy= -1013.008328 (dE=-0.877E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100365266423E+04 0.40184E-02 -0.19978E+00 1792 0.225E+00 0.317E-01 DAV: 2 -0.100365657954E+04 -0.39153E-02 -0.41820E-02 2080 0.303E-01 0.153E-01 DAV: 3 -0.100365640251E+04 0.17703E-03 -0.57176E-04 2144 0.459E-02 0.899E-02 DAV: 4 -0.100365636790E+04 0.34604E-04 -0.50012E-04 2080 0.430E-02 0.286E-02 DAV: 5 -0.100365637454E+04 -0.66339E-05 -0.90289E-05 2144 0.195E-02 480 F= -.10130084E+04 E0= -.10130084E+04 d E =-.881963E-02 curvature: -11.72 expect dE=-0.262E+00 dE for cont linesearch -0.741E-05 trial: gam= 0.48508 g(F)= 0.223E-01 g(S)= 0.000E+00 ort = 0.924E-03 (trialstep = 0.267E+00) search vector abs. value= 0.341E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100365485743E+04 0.15105E-02 -0.26113E+00 1792 0.261E+00 0.456E-01 DAV: 2 -0.100366010015E+04 -0.52427E-02 -0.56707E-02 2112 0.360E-01 0.235E-01 DAV: 3 -0.100365982738E+04 0.27278E-03 -0.92980E-04 2176 0.611E-02 0.132E-01 DAV: 4 -0.100365979011E+04 0.37267E-04 -0.73325E-04 2080 0.520E-02 0.377E-02 DAV: 5 -0.100365979467E+04 -0.45651E-05 -0.13055E-04 2176 0.240E-02 0.204E-02 DAV: 6 -0.100365980055E+04 -0.58747E-05 -0.38501E-05 2048 0.108E-02 481 F= -.10130130E+04 E0= -.10130130E+04 d E =-.465687E-02 trial-energy change: -0.004657 1 .order -0.004675 -0.006089 -0.003261 step: 0.5760(harm= 0.5760) dis= 0.01998 next Energy= -1013.014929 (dE=-0.656E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100365369823E+04 0.60964E-02 -0.34783E+00 1792 0.301E+00 0.526E-01 DAV: 2 -0.100366066309E+04 -0.69649E-02 -0.75444E-02 2112 0.415E-01 0.271E-01 DAV: 3 -0.100366029078E+04 0.37231E-03 -0.12455E-03 2208 0.702E-02 0.151E-01 DAV: 4 -0.100366022682E+04 0.63964E-04 -0.94975E-04 2112 0.595E-02 0.430E-02 DAV: 5 -0.100366023295E+04 -0.61307E-05 -0.17229E-04 2176 0.274E-02 0.235E-02 DAV: 6 -0.100366023950E+04 -0.65463E-05 -0.49637E-05 2112 0.123E-02 482 F= -.10130149E+04 E0= -.10130149E+04 d E =-.655065E-02 curvature: -4.32 expect dE=-0.852E-01 dE for cont linesearch -0.380E-07 trial: gam= 0.86484 g(F)= 0.197E-01 g(S)= 0.000E+00 ort =-0.548E-04 (trialstep = 0.329E+00) search vector abs. value= 0.275E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100365908195E+04 0.11510E-02 -0.27539E+00 1792 0.270E+00 0.435E-01 DAV: 2 -0.100366458626E+04 -0.55043E-02 -0.58867E-02 2112 0.369E-01 0.203E-01 DAV: 3 -0.100366434045E+04 0.24581E-03 -0.94139E-04 2144 0.604E-02 0.116E-01 DAV: 4 -0.100366431993E+04 0.20520E-04 -0.70541E-04 2112 0.504E-02 0.381E-02 DAV: 5 -0.100366432651E+04 -0.65763E-05 -0.11846E-04 2208 0.240E-02 0.189E-02 DAV: 6 -0.100366433660E+04 -0.10093E-04 -0.35468E-05 2112 0.104E-02 0.101E-02 DAV: 7 -0.100366434057E+04 -0.39677E-05 0.32499E-07 1472 0.386E-03 483 F= -.10130202E+04 E0= -.10130202E+04 d E =-.531324E-02 trial-energy change: -0.005313 1 .order -0.005255 -0.006483 -0.004027 step: 0.7380(harm= 0.8690) dis= 0.02539 next Energy= -1013.022850 (dE=-0.793E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100365784988E+04 0.64867E-02 -0.42481E+00 1792 0.335E+00 0.538E-01 DAV: 2 -0.100366632131E+04 -0.84714E-02 -0.90917E-02 2112 0.459E-01 0.253E-01 DAV: 3 -0.100366592333E+04 0.39798E-03 -0.14741E-03 2144 0.754E-02 0.144E-01 DAV: 4 -0.100366587339E+04 0.49942E-04 -0.11220E-03 2112 0.636E-02 0.478E-02 DAV: 5 -0.100366587793E+04 -0.45341E-05 -0.18785E-04 2240 0.302E-02 0.239E-02 DAV: 6 -0.100366588857E+04 -0.10645E-04 -0.58851E-05 2080 0.133E-02 0.128E-02 DAV: 7 -0.100366589182E+04 -0.32484E-05 -0.11425E-06 1568 0.493E-03 484 F= -.10130233E+04 E0= -.10130233E+04 d E =-.839891E-02 curvature: -5.71 expect dE=-0.104E+00 dE for cont linesearch -0.140E-03 trial: gam= 0.76257 g(F)= 0.182E-01 g(S)= 0.000E+00 ort = 0.260E-02 (trialstep = 0.411E+00) search vector abs. value= 0.182E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100366597327E+04 -0.84704E-04 -0.26752E+00 1792 0.269E+00 0.526E-01 DAV: 2 -0.100367139447E+04 -0.54212E-02 -0.58946E-02 2112 0.377E-01 0.267E-01 DAV: 3 -0.100367107748E+04 0.31699E-03 -0.10909E-03 2208 0.669E-02 0.141E-01 DAV: 4 -0.100367104477E+04 0.32705E-04 -0.73486E-04 2112 0.529E-02 0.384E-02 DAV: 5 -0.100367104751E+04 -0.27354E-05 -0.13823E-04 2240 0.252E-02 0.200E-02 DAV: 6 -0.100367105254E+04 -0.50301E-05 -0.29209E-05 2080 0.946E-03 485 F= -.10130293E+04 E0= -.10130293E+04 d E =-.594714E-02 trial-energy change: -0.005947 1 .order -0.005889 -0.008294 -0.003485 step: 0.6771(harm= 0.7088) dis= 0.01826 next Energy= -1013.030414 (dE=-0.709E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100366965725E+04 0.13903E-02 -0.11226E+00 1792 0.174E+00 0.342E-01 DAV: 2 -0.100367193274E+04 -0.22755E-02 -0.24704E-02 2112 0.244E-01 0.172E-01 DAV: 3 -0.100367180199E+04 0.13075E-03 -0.44749E-04 2208 0.433E-02 0.910E-02 DAV: 4 -0.100367178964E+04 0.12346E-04 -0.30053E-04 2080 0.346E-02 0.245E-02 DAV: 5 -0.100367179259E+04 -0.29533E-05 -0.58810E-05 2176 0.168E-02 486 F= -.10130305E+04 E0= -.10130305E+04 d E =-.719966E-02 curvature: -3.16 expect dE=-0.631E-01 dE for cont linesearch -0.252E-04 trial: gam= 1.23754 g(F)= 0.200E-01 g(S)= 0.000E+00 ort = 0.120E-02 (trialstep = 0.280E+00) search vector abs. value= 0.302E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100367232635E+04 -0.53671E-03 -0.19460E+00 1792 0.230E+00 0.393E-01 DAV: 2 -0.100367616135E+04 -0.38350E-02 -0.41391E-02 2112 0.315E-01 0.208E-01 DAV: 3 -0.100367597296E+04 0.18839E-03 -0.71387E-04 2144 0.531E-02 0.115E-01 DAV: 4 -0.100367595453E+04 0.18427E-04 -0.53323E-04 2112 0.445E-02 0.310E-02 DAV: 5 -0.100367595651E+04 -0.19808E-05 -0.92436E-05 2144 0.211E-02 487 F= -.10130354E+04 E0= -.10130354E+04 d E =-.483251E-02 trial-energy change: -0.004833 1 .order -0.004848 -0.006014 -0.003681 step: 0.7221(harm= 0.7221) dis= 0.02458 next Energy= -1013.038276 (dE=-0.775E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100366847713E+04 0.74774E-02 -0.48512E+00 1792 0.363E+00 0.621E-01 DAV: 2 -0.100367804765E+04 -0.95705E-02 -0.10342E-01 2112 0.498E-01 0.329E-01 DAV: 3 -0.100367755431E+04 0.49335E-03 -0.17889E-03 2176 0.843E-02 0.182E-01 DAV: 4 -0.100367748155E+04 0.72751E-04 -0.13466E-03 2112 0.711E-02 0.491E-02 DAV: 5 -0.100367748310E+04 -0.15492E-05 -0.24307E-04 2144 0.340E-02 0.268E-02 DAV: 6 -0.100367749342E+04 -0.10319E-04 -0.78151E-05 2112 0.155E-02 0.149E-02 DAV: 7 -0.100367749966E+04 -0.62381E-05 -0.30628E-06 1536 0.655E-03 488 F= -.10130380E+04 E0= -.10130380E+04 d E =-.743408E-02 curvature: -5.07 expect dE=-0.116E+00 dE for cont linesearch -0.160E-04 trial: gam= 1.18318 g(F)= 0.229E-01 g(S)= 0.000E+00 ort =-0.976E-03 (trialstep = 0.251E+00) search vector abs. value= 0.443E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100367659327E+04 0.90015E-03 -0.22632E+00 1792 0.248E+00 0.416E-01 DAV: 2 -0.100368103311E+04 -0.44398E-02 -0.47686E-02 2080 0.337E-01 0.206E-01 DAV: 3 -0.100368082045E+04 0.21266E-03 -0.79127E-04 2176 0.553E-02 0.118E-01 DAV: 4 -0.100368080447E+04 0.15980E-04 -0.64177E-04 2080 0.489E-02 0.348E-02 DAV: 5 -0.100368081199E+04 -0.75143E-05 -0.11109E-04 2176 0.228E-02 0.184E-02 DAV: 6 -0.100368082191E+04 -0.99250E-05 -0.35351E-05 2080 0.105E-02 489 F= -.10130423E+04 E0= -.10130423E+04 d E =-.431452E-02 trial-energy change: -0.004315 1 .order -0.004229 -0.005460 -0.002998 step: 0.4708(harm= 0.5566) dis= 0.01811 next Energy= -1013.043642 (dE=-0.569E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100367838855E+04 0.24234E-02 -0.17370E+00 1792 0.217E+00 0.365E-01 DAV: 2 -0.100368180541E+04 -0.34169E-02 -0.36568E-02 2080 0.295E-01 0.180E-01 DAV: 3 -0.100368164669E+04 0.15871E-03 -0.59501E-04 2176 0.483E-02 0.102E-01 DAV: 4 -0.100368163632E+04 0.10369E-04 -0.47767E-04 2080 0.427E-02 0.302E-02 DAV: 5 -0.100368164198E+04 -0.56572E-05 -0.85460E-05 2176 0.201E-02 490 F= -.10130440E+04 E0= -.10130440E+04 d E =-.600519E-02 curvature: -5.22 expect dE=-0.590E-01 dE for cont linesearch -0.154E-03 ZBRENT: extrapolating opt : 0.5661 next Energy= -1013.044134 (dE=-0.618E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100368079881E+04 0.83752E-03 -0.32642E-01 1856 0.942E-01 0.161E-01 DAV: 2 -0.100368145236E+04 -0.65355E-03 -0.69497E-03 2048 0.129E-01 0.780E-02 DAV: 3 -0.100368142598E+04 0.26379E-04 -0.10769E-04 2112 0.215E-02 0.443E-02 DAV: 4 -0.100368143152E+04 -0.55441E-05 -0.91313E-05 2080 0.191E-02 491 F= -.10130441E+04 E0= -.10130441E+04 d E =-.617267E-02 curvature: -5.84 expect dE=-0.802E-01 dE for cont linesearch -0.383E-04 trial: gam= 0.41833 g(F)= 0.137E-01 g(S)= 0.000E+00 ort =-0.170E-02 (trialstep = 0.314E+00) search vector abs. value= 0.898E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100368236179E+04 -0.93582E-03 -0.77628E-01 1856 0.146E+00 0.350E-01 DAV: 2 -0.100368392691E+04 -0.15651E-02 -0.18153E-02 2144 0.213E-01 0.201E-01 DAV: 3 -0.100368380525E+04 0.12166E-03 -0.51634E-04 2208 0.468E-02 0.984E-02 DAV: 4 -0.100368380248E+04 0.27757E-05 -0.24736E-04 2112 0.298E-02 0.273E-02 DAV: 5 -0.100368380512E+04 -0.26394E-05 -0.41326E-05 2176 0.149E-02 492 F= -.10130470E+04 E0= -.10130470E+04 d E =-.288147E-02 trial-energy change: -0.002881 1 .order -0.002799 -0.004090 -0.001508 step: 0.4573(harm= 0.4973) dis= 0.00610 next Energy= -1013.047363 (dE=-0.323E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100368365748E+04 0.14500E-03 -0.16133E-01 1920 0.666E-01 0.159E-01 DAV: 2 -0.100368398658E+04 -0.32909E-03 -0.37828E-03 2144 0.972E-02 0.899E-02 DAV: 3 -0.100368396245E+04 0.24131E-04 -0.99588E-05 2240 0.212E-02 0.445E-02 DAV: 4 -0.100368396294E+04 -0.49573E-06 -0.46618E-05 2112 0.139E-02 493 F= -.10130474E+04 E0= -.10130474E+04 d E =-.327174E-02 curvature: -1.63 expect dE=-0.148E-01 dE for cont linesearch -0.108E-05 trial: gam= 0.62991 g(F)= 0.907E-02 g(S)= 0.000E+00 ort = 0.243E-03 (trialstep = 0.343E+00) search vector abs. value= 0.450E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100368593243E+04 -0.19700E-02 -0.50685E-01 1792 0.118E+00 0.201E-01 DAV: 2 -0.100368688135E+04 -0.94892E-03 -0.10525E-02 2080 0.160E-01 0.102E-01 DAV: 3 -0.100368682367E+04 0.57674E-04 -0.19512E-04 2176 0.279E-02 0.571E-02 DAV: 4 -0.100368681750E+04 0.61793E-05 -0.15537E-04 2144 0.246E-02 0.167E-02 DAV: 5 -0.100368681883E+04 -0.13364E-05 -0.24798E-05 2080 0.109E-02 494 F= -.10130502E+04 E0= -.10130502E+04 d E =-.277497E-02 trial-energy change: -0.002775 1 .order -0.002734 -0.003159 -0.002308 step: 0.8768(harm= 1.2721) dis= 0.00615 next Energy= -1013.052131 (dE=-0.473E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100368721383E+04 -0.39633E-03 -0.12304E+00 1792 0.184E+00 0.312E-01 DAV: 2 -0.100368952693E+04 -0.23131E-02 -0.25548E-02 2112 0.249E-01 0.158E-01 DAV: 3 -0.100368938099E+04 0.14594E-03 -0.46719E-04 2112 0.430E-02 0.887E-02 DAV: 4 -0.100368935544E+04 0.25548E-04 -0.37444E-04 2112 0.382E-02 0.255E-02 DAV: 5 -0.100368935699E+04 -0.15505E-05 -0.64273E-05 2176 0.169E-02 495 F= -.10130526E+04 E0= -.10130526E+04 d E =-.518997E-02 curvature: -2.54 expect dE=-0.278E-01 dE for cont linesearch -0.323E-03 ZBRENT: increasing intervall opt : 1.9452 next Energy= -1013.050498 (dE=-0.310E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100367883868E+04 0.10517E-01 -0.49212E+00 1792 0.368E+00 0.624E-01 DAV: 2 -0.100368811288E+04 -0.92742E-02 -0.10224E-01 2112 0.498E-01 0.316E-01 DAV: 3 -0.100368752094E+04 0.59194E-03 -0.18837E-03 2144 0.860E-02 0.177E-01 DAV: 4 -0.100368740042E+04 0.12051E-03 -0.14925E-03 2112 0.759E-02 0.510E-02 DAV: 5 -0.100368740513E+04 -0.47064E-05 -0.26161E-04 2176 0.335E-02 0.295E-02 DAV: 6 -0.100368741246E+04 -0.73309E-05 -0.78286E-05 2080 0.152E-02 496 F= -.10130504E+04 E0= -.10130504E+04 d E =-.300977E-02 curvature: 16.50 expect dE= 0.977E+00 dE for cont linesearch 0.150E-01 ZBRENT: bracketing found ZBRENT: interpolating opt : 1.1672 next Energy= -1013.052938 (dE=-0.554E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100368526116E+04 0.21440E-02 -0.26076E+00 1792 0.267E+00 0.450E-01 DAV: 2 -0.100369013632E+04 -0.48752E-02 -0.53807E-02 2112 0.362E-01 0.232E-01 DAV: 3 -0.100368982913E+04 0.30719E-03 -0.10141E-03 2208 0.624E-02 0.131E-01 DAV: 4 -0.100368978178E+04 0.47350E-04 -0.82286E-04 2080 0.556E-02 0.375E-02 DAV: 5 -0.100368978678E+04 -0.50057E-05 -0.13777E-04 2176 0.243E-02 0.221E-02 DAV: 6 -0.100368979059E+04 -0.38107E-05 -0.43604E-05 2016 0.115E-02 497 F= -.10130530E+04 E0= -.10130530E+04 d E =-.555813E-02 curvature: -0.38 expect dE=-0.726E-02 dE for cont linesearch -0.134E-06 trial: gam= 2.22325 g(F)= 0.191E-01 g(S)= 0.000E+00 ort = 0.126E-03 (trialstep = 0.944E-01) search vector abs. value= 0.242E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100369123103E+04 -0.14443E-02 -0.20352E-01 1856 0.745E-01 0.106E-01 DAV: 2 -0.100369160032E+04 -0.36928E-03 -0.40664E-03 2080 0.989E-02 0.580E-02 DAV: 3 -0.100369157996E+04 0.20362E-04 -0.66653E-05 2176 0.164E-02 0.339E-02 DAV: 4 -0.100369157889E+04 0.10701E-05 -0.62695E-05 2112 0.159E-02 498 F= -.10130546E+04 E0= -.10130546E+04 d E =-.167503E-02 trial-energy change: -0.001675 1 .order -0.001634 -0.001825 -0.001444 step: 0.2332(harm= 0.4523) dis= 0.00394 next Energy= -1013.055825 (dE=-0.287E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100369297304E+04 -0.13931E-02 -0.44268E-01 1792 0.110E+00 0.161E-01 DAV: 2 -0.100369378748E+04 -0.81444E-03 -0.89564E-03 2080 0.147E-01 0.852E-02 DAV: 3 -0.100369374627E+04 0.41207E-04 -0.14827E-04 2144 0.245E-02 0.496E-02 DAV: 4 -0.100369374248E+04 0.37970E-05 -0.13502E-04 2080 0.235E-02 0.152E-02 DAV: 5 -0.100369374243E+04 0.46071E-07 -0.21524E-05 2016 0.103E-02 499 F= -.10130566E+04 E0= -.10130566E+04 d E =-.367314E-02 curvature: -1.77 expect dE=-0.193E-01 dE for cont linesearch -0.115E-02 ZBRENT: increasing intervall opt : 0.5107 next Energy= -1013.059354 (dE=-0.639E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100369344764E+04 0.29484E-03 -0.17654E+00 1792 0.220E+00 0.316E-01 DAV: 2 -0.100369672045E+04 -0.32728E-02 -0.35569E-02 2112 0.292E-01 0.168E-01 DAV: 3 -0.100369654752E+04 0.17293E-03 -0.57312E-04 2048 0.478E-02 0.981E-02 DAV: 4 -0.100369651937E+04 0.28155E-04 -0.52804E-04 2112 0.461E-02 0.290E-02 DAV: 5 -0.100369652001E+04 -0.64514E-06 -0.93072E-05 2144 0.201E-02 500 F= -.10130591E+04 E0= -.10130591E+04 d E =-.612396E-02 curvature: -4.18 expect dE=-0.434E-01 dE for cont linesearch -0.457E-03 ZBRENT: increasing intervall opt : 1.0659 next Energy= -1013.057827 (dE=-0.487E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100368338911E+04 0.13130E-01 -0.70606E+00 1792 0.439E+00 0.632E-01 DAV: 2 -0.100369651553E+04 -0.13126E-01 -0.14228E-01 2112 0.584E-01 0.336E-01 DAV: 3 -0.100369581700E+04 0.69853E-03 -0.23010E-03 2112 0.954E-02 0.196E-01 DAV: 4 -0.100369568599E+04 0.13101E-03 -0.21075E-03 2144 0.919E-02 0.579E-02 DAV: 5 -0.100369568800E+04 -0.20053E-05 -0.37973E-04 2144 0.402E-02 0.333E-02 DAV: 6 -0.100369569739E+04 -0.93918E-05 -0.12271E-04 2112 0.185E-02 0.172E-02 DAV: 7 -0.100369570270E+04 -0.53137E-05 -0.44953E-06 1600 0.740E-03 501 F= -.10130576E+04 E0= -.10130576E+04 d E =-.466961E-02 curvature: 11.49 expect dE= 0.457E+00 dE for cont linesearch 0.496E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6966 next Energy= -1013.059561 (dE=-0.660E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100369176366E+04 0.39337E-02 -0.31224E+00 1792 0.292E+00 0.419E-01 DAV: 2 -0.100369755882E+04 -0.57952E-02 -0.62693E-02 2112 0.387E-01 0.225E-01 DAV: 3 -0.100369726212E+04 0.29670E-03 -0.10249E-03 2144 0.634E-02 0.132E-01 DAV: 4 -0.100369722648E+04 0.35645E-04 -0.95412E-04 2112 0.612E-02 0.390E-02 DAV: 5 -0.100369722912E+04 -0.26413E-05 -0.16384E-04 2144 0.267E-02 0.225E-02 DAV: 6 -0.100369723270E+04 -0.35815E-05 -0.56644E-05 2144 0.128E-02 502 F= -.10130596E+04 E0= -.10130596E+04 d E =-.662096E-02 curvature: -1.11 expect dE=-0.176E-01 dE for cont linesearch -0.326E-07 trial: gam= 0.75626 g(F)= 0.159E-01 g(S)= 0.000E+00 ort = 0.844E-04 (trialstep = 0.215E+00) search vector abs. value= 0.154E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100369902932E+04 -0.18002E-02 -0.73672E-01 1856 0.143E+00 0.259E-01 DAV: 2 -0.100370041456E+04 -0.13852E-02 -0.15306E-02 2080 0.194E-01 0.133E-01 DAV: 3 -0.100370031682E+04 0.97737E-04 -0.27946E-04 2176 0.342E-02 0.741E-02 DAV: 4 -0.100370030237E+04 0.14448E-04 -0.24102E-04 2112 0.308E-02 0.193E-02 DAV: 5 -0.100370030165E+04 0.72863E-06 -0.41042E-05 2144 0.137E-02 503 F= -.10130624E+04 E0= -.10130624E+04 d E =-.279509E-02 trial-energy change: -0.002795 1 .order -0.002809 -0.003425 -0.002193 step: 0.5972(harm= 0.5972) dis= 0.00923 next Energy= -1013.064341 (dE=-0.476E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100369863635E+04 0.16660E-02 -0.23374E+00 1792 0.254E+00 0.465E-01 DAV: 2 -0.100370310250E+04 -0.44662E-02 -0.48891E-02 2080 0.345E-01 0.235E-01 DAV: 3 -0.100370279802E+04 0.30448E-03 -0.86437E-04 2144 0.604E-02 0.132E-01 DAV: 4 -0.100370274549E+04 0.52536E-04 -0.75069E-04 2112 0.547E-02 0.339E-02 DAV: 5 -0.100370274435E+04 0.11343E-05 -0.13725E-04 2144 0.245E-02 0.203E-02 DAV: 6 -0.100370274660E+04 -0.22494E-05 -0.37830E-05 2112 0.105E-02 504 F= -.10130643E+04 E0= -.10130643E+04 d E =-.475774E-02 curvature: -2.89 expect dE=-0.497E-01 dE for cont linesearch -0.475E-06 trial: gam= 1.05424 g(F)= 0.172E-01 g(S)= 0.000E+00 ort = 0.159E-03 (trialstep = 0.238E+00) search vector abs. value= 0.189E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100370482832E+04 -0.20840E-02 -0.10873E+00 1856 0.173E+00 0.247E-01 DAV: 2 -0.100370681975E+04 -0.19914E-02 -0.21808E-02 2048 0.231E-01 0.125E-01 DAV: 3 -0.100370670688E+04 0.11287E-03 -0.36929E-04 2176 0.374E-02 0.738E-02 DAV: 4 -0.100370668397E+04 0.22909E-04 -0.33862E-04 2048 0.371E-02 0.228E-02 DAV: 5 -0.100370668665E+04 -0.26772E-05 -0.57753E-05 2176 0.160E-02 505 F= -.10130680E+04 E0= -.10130680E+04 d E =-.363628E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.003636 1 .order -0.003615 -0.004125 -0.003106 step: 0.9513(harm= 0.9627) dis= 0.01875 next Energy= -1013.072686 (dE=-0.835E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100369555277E+04 0.11131E-01 -0.97795E+00 1792 0.519E+00 0.738E-01 DAV: 2 -0.100371350201E+04 -0.17949E-01 -0.19646E-01 2112 0.693E-01 0.378E-01 DAV: 3 -0.100371245023E+04 0.10518E-02 -0.33608E-03 2144 0.113E-01 0.223E-01 DAV: 4 -0.100371217735E+04 0.27288E-03 -0.31597E-03 2144 0.113E-01 0.699E-02 DAV: 5 -0.100371217685E+04 0.50405E-06 -0.55243E-04 2176 0.488E-02 0.423E-02 DAV: 6 -0.100371218730E+04 -0.10449E-04 -0.21195E-04 2080 0.253E-02 0.220E-02 DAV: 7 -0.100371219548E+04 -0.81860E-05 -0.99911E-06 1664 0.918E-03 506 F= -.10130726E+04 E0= -.10130726E+04 d E =-.825938E-02 curvature: -5.25 expect dE=-0.986E-01 dE for cont linesearch -0.150E-05 trial: gam= 1.16150 g(F)= 0.188E-01 g(S)= 0.000E+00 ort =-0.232E-03 (trialstep = 0.263E+00) search vector abs. value= 0.273E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100371263116E+04 -0.44386E-03 -0.18907E+00 1856 0.229E+00 0.411E-01 DAV: 2 -0.100371622868E+04 -0.35975E-02 -0.39742E-02 2112 0.313E-01 0.203E-01 DAV: 3 -0.100371601513E+04 0.21355E-03 -0.78062E-04 2208 0.554E-02 0.112E-01 DAV: 4 -0.100371599061E+04 0.24525E-04 -0.54732E-04 2144 0.460E-02 0.340E-02 DAV: 5 -0.100371599906E+04 -0.84519E-05 -0.90915E-05 2176 0.210E-02 507 F= -.10130762E+04 E0= -.10130762E+04 d E =-.355716E-02 trial-energy change: -0.003557 1 .order -0.003492 -0.004874 -0.002110 step: 0.4268(harm= 0.4642) dis= 0.00894 next Energy= -1013.076826 (dE=-0.423E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100371557638E+04 0.41422E-03 -0.72838E-01 1856 0.142E+00 0.257E-01 DAV: 2 -0.100371697887E+04 -0.14025E-02 -0.15437E-02 2080 0.195E-01 0.125E-01 DAV: 3 -0.100371689794E+04 0.80930E-04 -0.29240E-04 2176 0.350E-02 0.687E-02 DAV: 4 -0.100371689258E+04 0.53526E-05 -0.21482E-04 2112 0.289E-02 0.215E-02 DAV: 5 -0.100371689640E+04 -0.38150E-05 -0.34953E-05 2208 0.137E-02 508 F= -.10130769E+04 E0= -.10130769E+04 d E =-.430528E-02 curvature: -3.31 expect dE=-0.286E-01 dE for cont linesearch -0.183E-04 trial: gam= 0.39252 g(F)= 0.864E-02 g(S)= 0.000E+00 ort = 0.123E-02 (trialstep = 0.296E+00) search vector abs. value= 0.517E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100371843450E+04 -0.15419E-02 -0.48913E-01 1856 0.117E+00 0.218E-01 DAV: 2 -0.100371937319E+04 -0.93868E-03 -0.10628E-02 2112 0.164E-01 0.119E-01 DAV: 3 -0.100371931115E+04 0.62039E-04 -0.22779E-04 2208 0.301E-02 0.671E-02 DAV: 4 -0.100371930858E+04 0.25708E-05 -0.17337E-04 2080 0.257E-02 0.195E-02 DAV: 5 -0.100371931105E+04 -0.24732E-05 -0.27483E-05 2176 0.120E-02 509 F= -.10130791E+04 E0= -.10130791E+04 d E =-.220217E-02 trial-energy change: -0.002202 1 .order -0.002203 -0.002700 -0.001706 step: 0.8037(harm= 0.8037) dis= 0.00519 next Energy= -1013.080569 (dE=-0.367E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100371861970E+04 0.68887E-03 -0.14404E+00 1792 0.202E+00 0.375E-01 DAV: 2 -0.100372137080E+04 -0.27511E-02 -0.31248E-02 2112 0.281E-01 0.205E-01 DAV: 3 -0.100372117560E+04 0.19520E-03 -0.67456E-04 2176 0.514E-02 0.115E-01 DAV: 4 -0.100372114667E+04 0.28939E-04 -0.51492E-04 2176 0.442E-02 0.330E-02 DAV: 5 -0.100372114611E+04 0.55297E-06 -0.87058E-05 2176 0.206E-02 510 F= -.10130806E+04 E0= -.10130806E+04 d E =-.367497E-02 curvature: -2.28 expect dE=-0.301E-01 dE for cont linesearch -0.151E-05 trial: gam= 1.59772 g(F)= 0.132E-01 g(S)= 0.000E+00 ort = 0.185E-03 (trialstep = 0.141E+00) search vector abs. value= 0.146E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100372258376E+04 -0.14371E-02 -0.30399E-01 1920 0.924E-01 0.155E-01 DAV: 2 -0.100372316775E+04 -0.58399E-03 -0.64044E-03 2112 0.126E-01 0.670E-02 DAV: 3 -0.100372313669E+04 0.31066E-04 -0.11508E-04 2144 0.218E-02 0.387E-02 DAV: 4 -0.100372313695E+04 -0.26282E-06 -0.97024E-05 2112 0.196E-02 511 F= -.10130823E+04 E0= -.10130823E+04 d E =-.171316E-02 trial-energy change: -0.001713 1 .order -0.001636 -0.001905 -0.001367 step: 0.2743(harm= 0.4990) dis= 0.00327 next Energy= -1013.083003 (dE=-0.243E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100372418392E+04 -0.10472E-02 -0.27359E-01 1856 0.876E-01 0.149E-01 DAV: 2 -0.100372469692E+04 -0.51300E-03 -0.57663E-03 2048 0.120E-01 0.657E-02 DAV: 3 -0.100372466786E+04 0.29055E-04 -0.11226E-04 2176 0.213E-02 0.380E-02 DAV: 4 -0.100372466669E+04 0.11705E-05 -0.93146E-05 2112 0.194E-02 512 F= -.10130836E+04 E0= -.10130836E+04 d E =-.298071E-02 curvature: -1.63 expect dE=-0.111E-01 dE for cont linesearch -0.576E-03 ZBRENT: increasing intervall opt : 0.5411 next Energy= -1013.084799 (dE=-0.422E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100372473819E+04 -0.70323E-04 -0.10915E+00 1792 0.175E+00 0.292E-01 DAV: 2 -0.100372678266E+04 -0.20445E-02 -0.22829E-02 2112 0.238E-01 0.129E-01 DAV: 3 -0.100372666122E+04 0.12145E-03 -0.44325E-04 2144 0.414E-02 0.749E-02 DAV: 4 -0.100372664224E+04 0.18982E-04 -0.35847E-04 2144 0.376E-02 0.258E-02 DAV: 5 -0.100372664239E+04 -0.15720E-06 -0.56408E-05 2176 0.167E-02 513 F= -.10130850E+04 E0= -.10130850E+04 d E =-.443345E-02 curvature: -3.52 expect dE=-0.274E-01 dE for cont linesearch -0.197E-03 ZBRENT: increasing intervall opt : 1.0746 next Energy= -1013.084233 (dE=-0.366E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100371872416E+04 0.79181E-02 -0.43549E+00 1792 0.350E+00 0.578E-01 DAV: 2 -0.100372694166E+04 -0.82175E-02 -0.90771E-02 2112 0.474E-01 0.255E-01 DAV: 3 -0.100372644935E+04 0.49232E-03 -0.17163E-03 2112 0.812E-02 0.148E-01 DAV: 4 -0.100372635220E+04 0.97152E-04 -0.13838E-03 2144 0.734E-02 0.500E-02 DAV: 5 -0.100372635025E+04 0.19484E-05 -0.22365E-04 2176 0.326E-02 0.285E-02 DAV: 6 -0.100372635840E+04 -0.81496E-05 -0.89605E-05 2080 0.167E-02 514 F= -.10130837E+04 E0= -.10130837E+04 d E =-.310943E-02 curvature: 13.92 expect dE= 0.420E+00 dE for cont linesearch 0.610E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6815 next Energy= -1013.085211 (dE=-0.463E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100372302432E+04 0.33259E-02 -0.23629E+00 1792 0.258E+00 0.418E-01 DAV: 2 -0.100372743889E+04 -0.44146E-02 -0.48970E-02 2144 0.349E-01 0.189E-01 DAV: 3 -0.100372717589E+04 0.26301E-03 -0.95083E-04 2144 0.597E-02 0.111E-01 DAV: 4 -0.100372713143E+04 0.44458E-04 -0.76644E-04 2080 0.543E-02 0.372E-02 DAV: 5 -0.100372713298E+04 -0.15528E-05 -0.11929E-04 2208 0.238E-02 0.212E-02 DAV: 6 -0.100372713719E+04 -0.42121E-05 -0.47911E-05 2048 0.123E-02 515 F= -.10130852E+04 E0= -.10130852E+04 d E =-.465375E-02 curvature: -0.46 expect dE=-0.507E-02 dE for cont linesearch -0.307E-06 trial: gam= 0.78436 g(F)= 0.111E-01 g(S)= 0.000E+00 ort = 0.313E-03 (trialstep = 0.249E+00) search vector abs. value= 0.101E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100372880338E+04 -0.16704E-02 -0.69122E-01 1792 0.140E+00 0.249E-01 DAV: 2 -0.100373012659E+04 -0.13232E-02 -0.14795E-02 2112 0.192E-01 0.140E-01 DAV: 3 -0.100373003475E+04 0.91840E-04 -0.30291E-04 2144 0.353E-02 0.792E-02 DAV: 4 -0.100373002124E+04 0.13516E-04 -0.23946E-04 2112 0.313E-02 0.209E-02 DAV: 5 -0.100373002034E+04 0.89523E-06 -0.42365E-05 2208 0.140E-02 516 F= -.10130875E+04 E0= -.10130875E+04 d E =-.223818E-02 trial-energy change: -0.002238 1 .order -0.002273 -0.002820 -0.001726 step: 0.6421(harm= 0.6421) dis= 0.00716 next Energy= -1013.088866 (dE=-0.363E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100372931251E+04 0.70872E-03 -0.17230E+00 1792 0.220E+00 0.396E-01 DAV: 2 -0.100373266702E+04 -0.33545E-02 -0.37133E-02 2112 0.304E-01 0.220E-01 DAV: 3 -0.100373244568E+04 0.22133E-03 -0.73874E-04 2112 0.553E-02 0.124E-01 DAV: 4 -0.100373241167E+04 0.34013E-04 -0.58405E-04 2112 0.488E-02 0.326E-02 DAV: 5 -0.100373241001E+04 0.16579E-05 -0.10913E-04 2208 0.221E-02 0.188E-02 DAV: 6 -0.100373241178E+04 -0.17644E-05 -0.32433E-05 2080 0.101E-02 517 F= -.10130888E+04 E0= -.10130888E+04 d E =-.361644E-02 curvature: -2.87 expect dE=-0.312E-01 dE for cont linesearch -0.294E-06 trial: gam= 0.93462 g(F)= 0.109E-01 g(S)= 0.000E+00 ort = 0.102E-03 (trialstep = 0.328E+00) search vector abs. value= 0.996E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100373419297E+04 -0.17830E-02 -0.11521E+00 1856 0.180E+00 0.302E-01 DAV: 2 -0.100373641543E+04 -0.22225E-02 -0.24335E-02 2112 0.245E-01 0.154E-01 DAV: 3 -0.100373629249E+04 0.12294E-03 -0.45404E-04 2176 0.418E-02 0.902E-02 DAV: 4 -0.100373627413E+04 0.18351E-04 -0.36020E-04 2112 0.383E-02 0.258E-02 DAV: 5 -0.100373627491E+04 -0.77866E-06 -0.61750E-05 2144 0.172E-02 518 F= -.10130917E+04 E0= -.10130917E+04 d E =-.287998E-02 trial-energy change: -0.002880 1 .order -0.002871 -0.003595 -0.002148 step: 0.8143(harm= 0.8143) dis= 0.01035 next Energy= -1013.093314 (dE=-0.447E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100373456242E+04 0.17117E-02 -0.25386E+00 1792 0.267E+00 0.451E-01 DAV: 2 -0.100373948078E+04 -0.49184E-02 -0.53866E-02 2112 0.364E-01 0.230E-01 DAV: 3 -0.100373919583E+04 0.28495E-03 -0.10021E-03 2176 0.629E-02 0.135E-01 DAV: 4 -0.100373914275E+04 0.53076E-04 -0.83071E-04 2144 0.583E-02 0.391E-02 DAV: 5 -0.100373914052E+04 0.22349E-05 -0.14550E-04 2144 0.264E-02 0.218E-02 DAV: 6 -0.100373914511E+04 -0.45908E-05 -0.52649E-05 2144 0.127E-02 519 F= -.10130931E+04 E0= -.10130931E+04 d E =-.429647E-02 curvature: -3.70 expect dE=-0.519E-01 dE for cont linesearch -0.216E-04 trial: gam= 1.36170 g(F)= 0.140E-01 g(S)= 0.000E+00 ort =-0.763E-03 (trialstep = 0.215E+00) search vector abs. value= 0.197E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100374060275E+04 -0.14622E-02 -0.98456E-01 1792 0.166E+00 0.256E-01 DAV: 2 -0.100374246873E+04 -0.18660E-02 -0.20530E-02 2112 0.225E-01 0.136E-01 DAV: 3 -0.100374237473E+04 0.93999E-04 -0.37872E-04 2176 0.371E-02 0.809E-02 DAV: 4 -0.100374236251E+04 0.12220E-04 -0.29873E-04 2080 0.348E-02 0.251E-02 DAV: 5 -0.100374236676E+04 -0.42493E-05 -0.51638E-05 2176 0.156E-02 520 F= -.10130955E+04 E0= -.10130955E+04 d E =-.233512E-02 trial-energy change: -0.002335 1 .order -0.002326 -0.002798 -0.001855 step: 0.6385(harm= 0.6385) dis= 0.01163 next Energy= -1013.097293 (dE=-0.415E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100373891103E+04 0.34515E-02 -0.38002E+00 1792 0.326E+00 0.500E-01 DAV: 2 -0.100374614597E+04 -0.72349E-02 -0.79628E-02 2112 0.443E-01 0.269E-01 DAV: 3 -0.100374575819E+04 0.38778E-03 -0.14761E-03 2208 0.738E-02 0.160E-01 DAV: 4 -0.100374567516E+04 0.83028E-04 -0.12275E-03 2048 0.699E-02 0.505E-02 DAV: 5 -0.100374567672E+04 -0.15579E-05 -0.21376E-04 2208 0.313E-02 0.272E-02 DAV: 6 -0.100374568413E+04 -0.74085E-05 -0.77568E-05 2080 0.153E-02 521 F= -.10130971E+04 E0= -.10130971E+04 d E =-.391924E-02 curvature: -4.83 expect dE=-0.418E-01 dE for cont linesearch -0.476E-04 trial: gam= 0.55273 g(F)= 0.866E-02 g(S)= 0.000E+00 ort =-0.139E-02 (trialstep = 0.300E+00) search vector abs. value= 0.672E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100374692791E+04 -0.12512E-02 -0.66532E-01 1792 0.137E+00 0.263E-01 DAV: 2 -0.100374823221E+04 -0.13043E-02 -0.14704E-02 2080 0.192E-01 0.147E-01 DAV: 3 -0.100374814863E+04 0.83580E-04 -0.32010E-04 2208 0.352E-02 0.799E-02 DAV: 4 -0.100374813828E+04 0.10350E-04 -0.19859E-04 2112 0.280E-02 0.223E-02 DAV: 5 -0.100374814174E+04 -0.34664E-05 -0.36657E-05 2240 0.136E-02 522 F= -.10130989E+04 E0= -.10130989E+04 d E =-.183798E-02 trial-energy change: -0.001838 1 .order -0.001808 -0.002368 -0.001248 step: 0.6341(harm= 0.6341) dis= 0.00739 next Energy= -1013.099566 (dE=-0.250E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100374794126E+04 0.19701E-03 -0.82418E-01 1856 0.152E+00 0.292E-01 DAV: 2 -0.100374955258E+04 -0.16113E-02 -0.18225E-02 2048 0.213E-01 0.164E-01 DAV: 3 -0.100374944229E+04 0.11029E-03 -0.39678E-04 2208 0.396E-02 0.893E-02 DAV: 4 -0.100374942358E+04 0.18708E-04 -0.25635E-04 2112 0.320E-02 0.251E-02 DAV: 5 -0.100374942551E+04 -0.19276E-05 -0.48271E-05 2240 0.157E-02 523 F= -.10130995E+04 E0= -.10130995E+04 d E =-.243447E-02 curvature: -2.70 expect dE=-0.280E-01 dE for cont linesearch -0.944E-05 trial: gam= 1.18894 g(F)= 0.104E-01 g(S)= 0.000E+00 ort =-0.485E-03 (trialstep = 0.237E+00) search vector abs. value= 0.104E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100375093421E+04 -0.15106E-02 -0.62234E-01 1856 0.132E+00 0.217E-01 DAV: 2 -0.100375212383E+04 -0.11896E-02 -0.13221E-02 2112 0.180E-01 0.102E-01 DAV: 3 -0.100375205516E+04 0.68675E-04 -0.24655E-04 2176 0.305E-02 0.588E-02 DAV: 4 -0.100375204551E+04 0.96485E-05 -0.18426E-04 2112 0.269E-02 0.202E-02 DAV: 5 -0.100375204847E+04 -0.29591E-05 -0.29707E-05 2176 0.124E-02 524 F= -.10131014E+04 E0= -.10131014E+04 d E =-.190987E-02 trial-energy change: -0.001910 1 .order -0.001928 -0.002315 -0.001542 step: 0.7085(harm= 0.7085) dis= 0.01061 next Energy= -1013.102965 (dE=-0.347E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100375051558E+04 0.15299E-02 -0.24793E+00 1792 0.264E+00 0.432E-01 DAV: 2 -0.100375523349E+04 -0.47179E-02 -0.52514E-02 2112 0.359E-01 0.203E-01 DAV: 3 -0.100375494604E+04 0.28745E-03 -0.99654E-04 2144 0.607E-02 0.118E-01 DAV: 4 -0.100375488199E+04 0.64049E-04 -0.73984E-04 2112 0.537E-02 0.401E-02 DAV: 5 -0.100375488467E+04 -0.26724E-05 -0.12634E-04 2240 0.245E-02 0.201E-02 DAV: 6 -0.100375489095E+04 -0.62823E-05 -0.37444E-05 2080 0.108E-02 525 F= -.10131028E+04 E0= -.10131028E+04 d E =-.333759E-02 curvature: -3.77 expect dE=-0.365E-01 dE for cont linesearch -0.721E-05 trial: gam= 0.87576 g(F)= 0.968E-02 g(S)= 0.000E+00 ort =-0.446E-03 (trialstep = 0.331E+00) search vector abs. value= 0.888E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100375627166E+04 -0.13870E-02 -0.99470E-01 1792 0.167E+00 0.369E-01 DAV: 2 -0.100375826467E+04 -0.19930E-02 -0.22195E-02 2112 0.234E-01 0.181E-01 DAV: 3 -0.100375813007E+04 0.13460E-03 -0.48922E-04 2208 0.454E-02 0.961E-02 DAV: 4 -0.100375812341E+04 0.66621E-05 -0.29850E-04 2112 0.332E-02 0.286E-02 DAV: 5 -0.100375812729E+04 -0.38833E-05 -0.54765E-05 2272 0.170E-02 526 F= -.10131049E+04 E0= -.10131049E+04 d E =-.208504E-02 trial-energy change: -0.002085 1 .order -0.002075 -0.003073 -0.001077 step: 0.5093(harm= 0.5093) dis= 0.00726 next Energy= -1013.105201 (dE=-0.237E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100375848950E+04 -0.36609E-03 -0.28849E-01 1856 0.902E-01 0.200E-01 DAV: 2 -0.100375907269E+04 -0.58319E-03 -0.64656E-03 2112 0.126E-01 0.980E-02 DAV: 3 -0.100375903517E+04 0.37527E-04 -0.13885E-04 2208 0.247E-02 0.523E-02 DAV: 4 -0.100375903620E+04 -0.10315E-05 -0.85765E-05 2112 0.183E-02 527 F= -.10131052E+04 E0= -.10131052E+04 d E =-.237486E-02 curvature: -2.43 expect dE=-0.135E-01 dE for cont linesearch -0.134E-04 trial: gam= 0.57367 g(F)= 0.554E-02 g(S)= 0.000E+00 ort =-0.698E-03 (trialstep = 0.367E+00) search vector abs. value= 0.340E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100376034966E+04 -0.13145E-02 -0.48476E-01 1856 0.117E+00 0.255E-01 DAV: 2 -0.100376131664E+04 -0.96698E-03 -0.10842E-02 2080 0.164E-01 0.128E-01 DAV: 3 -0.100376124273E+04 0.73915E-04 -0.23616E-04 2112 0.326E-02 0.683E-02 DAV: 4 -0.100376123750E+04 0.52269E-05 -0.17277E-04 2112 0.259E-02 0.191E-02 DAV: 5 -0.100376123851E+04 -0.10091E-05 -0.29827E-05 2208 0.125E-02 528 F= -.10131067E+04 E0= -.10131067E+04 d E =-.148064E-02 trial-energy change: -0.001481 1 .order -0.001428 -0.001884 -0.000971 step: 0.6130(harm= 0.7563) dis= 0.00582 next Energy= -1013.107033 (dE=-0.182E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100376171932E+04 -0.48182E-03 -0.21829E-01 1856 0.786E-01 0.173E-01 DAV: 2 -0.100376215626E+04 -0.43694E-03 -0.48710E-03 2048 0.110E-01 0.855E-02 DAV: 3 -0.100376212346E+04 0.32801E-04 -0.10216E-04 2176 0.218E-02 0.454E-02 DAV: 4 -0.100376212161E+04 0.18457E-05 -0.72341E-05 2016 0.174E-02 529 F= -.10131071E+04 E0= -.10131071E+04 d E =-.187920E-02 curvature: -2.16 expect dE=-0.123E-01 dE for cont linesearch -0.165E-05 trial: gam= 0.94988 g(F)= 0.568E-02 g(S)= 0.000E+00 ort = 0.161E-03 (trialstep = 0.386E+00) search vector abs. value= 0.366E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100376366410E+04 -0.15406E-02 -0.57605E-01 1792 0.128E+00 0.195E-01 DAV: 2 -0.100376471245E+04 -0.10483E-02 -0.12045E-02 2112 0.175E-01 0.104E-01 DAV: 3 -0.100376464695E+04 0.65500E-04 -0.25948E-04 2144 0.305E-02 0.618E-02 DAV: 4 -0.100376463283E+04 0.14118E-04 -0.19808E-04 2112 0.277E-02 0.208E-02 DAV: 5 -0.100376463421E+04 -0.13823E-05 -0.31975E-05 2176 0.130E-02 530 F= -.10131090E+04 E0= -.10131090E+04 d E =-.187366E-02 trial-energy change: -0.001874 1 .order -0.001809 -0.002251 -0.001368 step: 0.7148(harm= 0.9826) dis= 0.00710 next Energy= -1013.109587 (dE=-0.250E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100376525693E+04 -0.62410E-03 -0.41885E-01 1792 0.109E+00 0.167E-01 DAV: 2 -0.100376602823E+04 -0.77130E-03 -0.87851E-03 2112 0.149E-01 0.884E-02 DAV: 3 -0.100376598058E+04 0.47652E-04 -0.18119E-04 2176 0.257E-02 0.524E-02 DAV: 4 -0.100376597046E+04 0.10119E-04 -0.14103E-04 2112 0.236E-02 0.174E-02 DAV: 5 -0.100376597139E+04 -0.93321E-06 -0.21833E-05 1952 0.113E-02 531 F= -.10131098E+04 E0= -.10131098E+04 d E =-.266558E-02 curvature: -2.46 expect dE=-0.993E-02 dE for cont linesearch -0.108E-03 ZBRENT: increasing intervall opt : 1.3733 next Energy= -1013.109089 (dE=-0.200E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100376359164E+04 0.23788E-02 -0.16763E+00 1792 0.218E+00 0.332E-01 DAV: 2 -0.100376665932E+04 -0.30677E-02 -0.34977E-02 2144 0.298E-01 0.177E-01 DAV: 3 -0.100376646429E+04 0.19502E-03 -0.74390E-04 2176 0.514E-02 0.105E-01 DAV: 4 -0.100376640797E+04 0.56322E-04 -0.56110E-04 2080 0.467E-02 0.347E-02 DAV: 5 -0.100376640745E+04 0.52201E-06 -0.98205E-05 2304 0.222E-02 532 F= -.10131091E+04 E0= -.10131091E+04 d E =-.201222E-02 curvature: 15.18 expect dE= 0.289E+00 dE for cont linesearch 0.411E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.9038 next Energy= -1013.109875 (dE=-0.279E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100376499863E+04 0.14093E-02 -0.85287E-01 1792 0.156E+00 0.233E-01 DAV: 2 -0.100376652623E+04 -0.15276E-02 -0.17519E-02 2112 0.212E-01 0.127E-01 DAV: 3 -0.100376643287E+04 0.93362E-04 -0.39455E-04 2176 0.365E-02 0.743E-02 DAV: 4 -0.100376641080E+04 0.22063E-04 -0.26663E-04 2080 0.319E-02 0.244E-02 DAV: 5 -0.100376641314E+04 -0.23409E-05 -0.43999E-05 2240 0.146E-02 533 F= -.10131099E+04 E0= -.10131099E+04 d E =-.279447E-02 curvature: -0.44 expect dE=-0.302E-02 dE for cont linesearch -0.260E-09 trial: gam= 1.46037 g(F)= 0.683E-02 g(S)= 0.000E+00 ort = 0.464E-05 (trialstep = 0.211E+00) search vector abs. value= 0.850E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100376741181E+04 -0.10010E-02 -0.38615E-01 1792 0.104E+00 0.189E-01 DAV: 2 -0.100376813758E+04 -0.72577E-03 -0.81769E-03 2048 0.143E-01 0.988E-02 DAV: 3 -0.100376809036E+04 0.47222E-04 -0.17237E-04 2176 0.254E-02 0.553E-02 DAV: 4 -0.100376808229E+04 0.80677E-05 -0.11535E-04 2080 0.212E-02 0.173E-02 DAV: 5 -0.100376808265E+04 -0.36311E-06 -0.17092E-05 1920 0.982E-03 534 F= -.10131110E+04 E0= -.10131110E+04 d E =-.115197E-02 trial-energy change: -0.001152 1 .order -0.001149 -0.001443 -0.000856 step: 0.5182(harm= 0.5182) dis= 0.00810 next Energy= -1013.111657 (dE=-0.177E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100376806067E+04 0.21617E-04 -0.81926E-01 1792 0.152E+00 0.280E-01 DAV: 2 -0.100376964381E+04 -0.15831E-02 -0.17609E-02 2048 0.210E-01 0.144E-01 DAV: 3 -0.100376954623E+04 0.97580E-04 -0.35329E-04 2112 0.372E-02 0.799E-02 DAV: 4 -0.100376953136E+04 0.14870E-04 -0.25484E-04 2080 0.312E-02 0.254E-02 DAV: 5 -0.100376953146E+04 -0.10752E-06 -0.43117E-05 2240 0.149E-02 535 F= -.10131117E+04 E0= -.10131117E+04 d E =-.184660E-02 curvature: -3.22 expect dE=-0.174E-01 dE for cont linesearch -0.599E-05 trial: gam= 0.63246 g(F)= 0.540E-02 g(S)= 0.000E+00 ort = 0.398E-03 (trialstep = 0.272E+00) search vector abs. value= 0.399E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100377072649E+04 -0.11951E-02 -0.28624E-01 1856 0.897E-01 0.138E-01 DAV: 2 -0.100377128094E+04 -0.55445E-03 -0.60282E-03 2048 0.122E-01 0.679E-02 DAV: 3 -0.100377125194E+04 0.29004E-04 -0.10824E-04 2144 0.215E-02 0.397E-02 DAV: 4 -0.100377125010E+04 0.18397E-05 -0.82786E-05 2048 0.185E-02 536 F= -.10131131E+04 E0= -.10131131E+04 d E =-.133568E-02 trial-energy change: -0.001336 1 .order -0.001277 -0.001539 -0.001014 step: 0.5061(harm= 0.7988) dis= 0.00540 next Energy= -1013.113539 (dE=-0.181E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100377203409E+04 -0.78215E-03 -0.21197E-01 1856 0.772E-01 0.122E-01 DAV: 2 -0.100377244211E+04 -0.40803E-03 -0.44880E-03 2048 0.105E-01 0.604E-02 DAV: 3 -0.100377241953E+04 0.22588E-04 -0.82689E-05 2144 0.191E-02 0.353E-02 DAV: 4 -0.100377241894E+04 0.59079E-06 -0.68256E-05 2016 0.169E-02 537 F= -.10131139E+04 E0= -.10131139E+04 d E =-.217573E-02 curvature: -1.95 expect dE=-0.704E-02 dE for cont linesearch -0.301E-03 ZBRENT: increasing intervall opt : 0.9736 next Energy= -1013.114488 (dE=-0.276E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100377236322E+04 0.56306E-04 -0.84612E-01 1792 0.154E+00 0.239E-01 DAV: 2 -0.100377399098E+04 -0.16278E-02 -0.17814E-02 2048 0.209E-01 0.119E-01 DAV: 3 -0.100377389771E+04 0.93278E-04 -0.33070E-04 2112 0.372E-02 0.695E-02 DAV: 4 -0.100377388452E+04 0.13185E-04 -0.26391E-04 2080 0.326E-02 0.245E-02 DAV: 5 -0.100377388530E+04 -0.78085E-06 -0.44875E-05 2208 0.153E-02 538 F= -.10131147E+04 E0= -.10131147E+04 d E =-.298419E-02 curvature: -3.76 expect dE=-0.330E-01 dE for cont linesearch -0.373E-04 trial: gam= 1.60922 g(F)= 0.876E-02 g(S)= 0.000E+00 ort = 0.629E-03 (trialstep = 0.144E+00) search vector abs. value= 0.114E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100377498306E+04 -0.10985E-02 -0.23933E-01 1856 0.821E-01 0.145E-01 DAV: 2 -0.100377545249E+04 -0.46943E-03 -0.51341E-03 2048 0.113E-01 0.646E-02 DAV: 3 -0.100377542644E+04 0.26047E-04 -0.93285E-05 2144 0.199E-02 0.364E-02 DAV: 4 -0.100377542682E+04 -0.38244E-06 -0.70490E-05 2080 0.169E-02 539 F= -.10131159E+04 E0= -.10131159E+04 d E =-.123146E-02 trial-energy change: -0.001231 1 .order -0.001176 -0.001410 -0.000941 step: 0.2686(harm= 0.4334) dis= 0.00474 next Energy= -1013.116387 (dE=-0.167E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100377614222E+04 -0.71578E-03 -0.17879E-01 1856 0.709E-01 0.128E-01 DAV: 2 -0.100377648976E+04 -0.34754E-03 -0.38612E-03 2016 0.977E-02 0.576E-02 DAV: 3 -0.100377646908E+04 0.20680E-04 -0.73434E-05 2144 0.179E-02 0.323E-02 DAV: 4 -0.100377646931E+04 -0.23335E-06 -0.56609E-05 2080 0.153E-02 540 F= -.10131167E+04 E0= -.10131167E+04 d E =-.200706E-02 curvature: -1.71 expect dE=-0.518E-02 dE for cont linesearch -0.308E-03 ZBRENT: increasing intervall opt : 0.5172 next Energy= -1013.117356 (dE=-0.264E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100377648898E+04 -0.19904E-04 -0.71332E-01 1792 0.142E+00 0.252E-01 DAV: 2 -0.100377787013E+04 -0.13811E-02 -0.15302E-02 2112 0.194E-01 0.113E-01 DAV: 3 -0.100377778335E+04 0.86782E-04 -0.29443E-04 2144 0.347E-02 0.638E-02 DAV: 4 -0.100377777173E+04 0.11620E-04 -0.22158E-04 2080 0.296E-02 0.219E-02 DAV: 5 -0.100377777277E+04 -0.10431E-05 -0.38554E-05 2240 0.142E-02 541 F= -.10131175E+04 E0= -.10131175E+04 d E =-.277743E-02 curvature: -3.52 expect dE=-0.148E-01 dE for cont linesearch -0.347E-04 ZBRENT: extrapolating opt : 0.5931 next Energy= -1013.117532 (dE=-0.282E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100377784230E+04 -0.70571E-04 -0.66222E-02 1920 0.432E-01 0.789E-02 DAV: 2 -0.100377797356E+04 -0.13127E-03 -0.14271E-03 2080 0.593E-02 0.341E-02 DAV: 3 -0.100377796739E+04 0.61764E-05 -0.23241E-05 1920 0.107E-02 542 F= -.10131175E+04 E0= -.10131175E+04 d E =-.280942E-02 curvature: -4.08 expect dE=-0.231E-01 dE for cont linesearch -0.448E-05 trial: gam= 0.80281 g(F)= 0.566E-02 g(S)= 0.000E+00 ort =-0.354E-03 (trialstep = 0.234E+00) search vector abs. value= 0.786E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100377847680E+04 -0.50323E-03 -0.42434E-01 1792 0.109E+00 0.170E-01 DAV: 2 -0.100377928485E+04 -0.80806E-03 -0.89434E-03 2048 0.148E-01 0.845E-02 DAV: 3 -0.100377924473E+04 0.40128E-04 -0.17822E-04 2144 0.255E-02 0.488E-02 DAV: 4 -0.100377924087E+04 0.38563E-05 -0.11460E-04 2048 0.216E-02 0.169E-02 DAV: 5 -0.100377924305E+04 -0.21854E-05 -0.17979E-05 1888 0.100E-02 543 F= -.10131185E+04 E0= -.10131185E+04 d E =-.100925E-02 trial-energy change: -0.001009 1 .order -0.000984 -0.001258 -0.000710 step: 0.5369(harm= 0.5369) dis= 0.00795 next Energy= -1013.118967 (dE=-0.144E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100377872482E+04 0.51605E-03 -0.71422E-01 1792 0.141E+00 0.219E-01 DAV: 2 -0.100378012447E+04 -0.13996E-02 -0.15312E-02 2080 0.194E-01 0.108E-01 DAV: 3 -0.100378005013E+04 0.74336E-04 -0.28392E-04 2144 0.330E-02 0.627E-02 DAV: 4 -0.100378003926E+04 0.10872E-04 -0.20188E-04 2112 0.282E-02 0.218E-02 DAV: 5 -0.100378004111E+04 -0.18515E-05 -0.35132E-05 2208 0.133E-02 544 F= -.10131190E+04 E0= -.10131190E+04 d E =-.146257E-02 curvature: -3.93 expect dE=-0.226E-01 dE for cont linesearch -0.304E-07 trial: gam= 0.85733 g(F)= 0.576E-02 g(S)= 0.000E+00 ort =-0.247E-04 (trialstep = 0.295E+00) search vector abs. value= 0.635E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100378062831E+04 -0.58905E-03 -0.54810E-01 1792 0.123E+00 0.196E-01 DAV: 2 -0.100378169955E+04 -0.10712E-02 -0.11735E-02 2048 0.169E-01 0.995E-02 DAV: 3 -0.100378164719E+04 0.52357E-04 -0.21603E-04 2112 0.282E-02 0.588E-02 DAV: 4 -0.100378164093E+04 0.62592E-05 -0.16124E-04 2048 0.253E-02 0.202E-02 DAV: 5 -0.100378164338E+04 -0.24443E-05 -0.28228E-05 2208 0.120E-02 545 F= -.10131204E+04 E0= -.10131204E+04 d E =-.140046E-02 trial-energy change: -0.001400 1 .order -0.001408 -0.001690 -0.001125 step: 0.8810(harm= 0.8810) dis= 0.01153 next Energy= -1013.121514 (dE=-0.253E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100377907990E+04 0.25610E-02 -0.21729E+00 1792 0.246E+00 0.391E-01 DAV: 2 -0.100378332594E+04 -0.42460E-02 -0.46498E-02 2016 0.336E-01 0.198E-01 DAV: 3 -0.100378310982E+04 0.21613E-03 -0.87008E-04 2144 0.563E-02 0.117E-01 DAV: 4 -0.100378306632E+04 0.43492E-04 -0.64536E-04 2112 0.502E-02 0.401E-02 DAV: 5 -0.100378306878E+04 -0.24532E-05 -0.11919E-04 2304 0.237E-02 0.185E-02 DAV: 6 -0.100378307487E+04 -0.60922E-05 -0.28056E-05 2080 0.965E-03 546 F= -.10131214E+04 E0= -.10131214E+04 d E =-.243271E-02 curvature: -4.88 expect dE=-0.423E-01 dE for cont linesearch -0.410E-05 trial: gam= 1.47359 g(F)= 0.867E-02 g(S)= 0.000E+00 ort =-0.231E-03 (trialstep = 0.179E+00) search vector abs. value= 0.146E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100378375413E+04 -0.68536E-03 -0.46571E-01 1792 0.113E+00 0.173E-01 DAV: 2 -0.100378466166E+04 -0.90752E-03 -0.99306E-03 2048 0.155E-01 0.877E-02 DAV: 3 -0.100378461681E+04 0.44845E-04 -0.18190E-04 2176 0.264E-02 0.512E-02 DAV: 4 -0.100378461508E+04 0.17306E-05 -0.13081E-04 2080 0.224E-02 0.186E-02 DAV: 5 -0.100378461942E+04 -0.43444E-05 -0.20344E-05 2048 0.108E-02 547 F= -.10131227E+04 E0= -.10131227E+04 d E =-.125711E-02 trial-energy change: -0.001257 1 .order -0.001234 -0.001493 -0.000974 step: 0.5159(harm= 0.5159) dis= 0.01015 next Energy= -1013.123568 (dE=-0.215E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100378308422E+04 0.15309E-02 -0.16376E+00 1792 0.213E+00 0.323E-01 DAV: 2 -0.100378626600E+04 -0.31818E-02 -0.34889E-02 2016 0.290E-01 0.166E-01 DAV: 3 -0.100378609342E+04 0.17258E-03 -0.65085E-04 2176 0.500E-02 0.966E-02 DAV: 4 -0.100378606472E+04 0.28701E-04 -0.48202E-04 2080 0.424E-02 0.353E-02 DAV: 5 -0.100378606784E+04 -0.31193E-05 -0.82735E-05 2368 0.204E-02 548 F= -.10131236E+04 E0= -.10131236E+04 d E =-.216686E-02 curvature: -4.52 expect dE=-0.242E-01 dE for cont linesearch -0.688E-06 trial: gam= 0.62620 g(F)= 0.535E-02 g(S)= 0.000E+00 ort = 0.149E-03 (trialstep = 0.247E+00) search vector abs. value= 0.627E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100378666521E+04 -0.60048E-03 -0.40115E-01 1792 0.105E+00 0.171E-01 DAV: 2 -0.100378745921E+04 -0.79401E-03 -0.85635E-03 2048 0.143E-01 0.845E-02 DAV: 3 -0.100378741983E+04 0.39387E-04 -0.15467E-04 2112 0.253E-02 0.492E-02 DAV: 4 -0.100378742134E+04 -0.15144E-05 -0.11882E-04 2080 0.219E-02 0.154E-02 DAV: 5 -0.100378742510E+04 -0.37597E-05 -0.18801E-05 2048 0.998E-03 549 F= -.10131247E+04 E0= -.10131247E+04 d E =-.106668E-02 trial-energy change: -0.001067 1 .order -0.001052 -0.001342 -0.000761 step: 0.5695(harm= 0.5695) dis= 0.00723 next Energy= -1013.125136 (dE=-0.155E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100378704211E+04 0.37923E-03 -0.68889E-01 1792 0.137E+00 0.224E-01 DAV: 2 -0.100378839329E+04 -0.13512E-02 -0.14669E-02 2080 0.187E-01 0.111E-01 DAV: 3 -0.100378831718E+04 0.76109E-04 -0.26952E-04 2112 0.331E-02 0.645E-02 DAV: 4 -0.100378830816E+04 0.90230E-05 -0.20587E-04 2112 0.287E-02 0.202E-02 DAV: 5 -0.100378831051E+04 -0.23534E-05 -0.35571E-05 2240 0.130E-02 550 F= -.10131252E+04 E0= -.10131252E+04 d E =-.157193E-02 curvature: -3.28 expect dE=-0.175E-01 dE for cont linesearch -0.204E-06 trial: gam= 0.96632 g(F)= 0.533E-02 g(S)= 0.000E+00 ort = 0.624E-04 (trialstep = 0.305E+00) search vector abs. value= 0.640E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100378859119E+04 -0.28303E-03 -0.63597E-01 1792 0.132E+00 0.206E-01 DAV: 2 -0.100378983026E+04 -0.12391E-02 -0.13438E-02 2080 0.180E-01 0.103E-01 DAV: 3 -0.100378976335E+04 0.66916E-04 -0.23302E-04 2144 0.306E-02 0.580E-02 DAV: 4 -0.100378975425E+04 0.91005E-05 -0.16958E-04 2144 0.257E-02 0.191E-02 DAV: 5 -0.100378975643E+04 -0.21802E-05 -0.29138E-05 2176 0.121E-02 551 F= -.10131264E+04 E0= -.10131264E+04 d E =-.123782E-02 trial-energy change: -0.001238 1 .order -0.001260 -0.001644 -0.000875 step: 0.6519(harm= 0.6519) dis= 0.00810 next Energy= -1013.126916 (dE=-0.176E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100378897426E+04 0.77999E-03 -0.82391E-01 1792 0.150E+00 0.236E-01 DAV: 2 -0.100379057378E+04 -0.15995E-02 -0.17385E-02 2080 0.204E-01 0.117E-01 DAV: 3 -0.100379048484E+04 0.88935E-04 -0.30322E-04 2176 0.348E-02 0.659E-02 DAV: 4 -0.100379046973E+04 0.15112E-04 -0.21875E-04 2176 0.293E-02 0.216E-02 DAV: 5 -0.100379047205E+04 -0.23199E-05 -0.38716E-05 2144 0.138E-02 552 F= -.10131269E+04 E0= -.10131269E+04 d E =-.171773E-02 curvature: -3.87 expect dE=-0.209E-01 dE for cont linesearch -0.270E-06 trial: gam= 1.00816 g(F)= 0.541E-02 g(S)= 0.000E+00 ort = 0.668E-04 (trialstep = 0.339E+00) search vector abs. value= 0.706E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100379038375E+04 0.85978E-04 -0.87850E-01 1792 0.155E+00 0.260E-01 DAV: 2 -0.100379211018E+04 -0.17264E-02 -0.18547E-02 2112 0.211E-01 0.118E-01 DAV: 3 -0.100379201646E+04 0.93716E-04 -0.31808E-04 2176 0.358E-02 0.671E-02 DAV: 4 -0.100379200597E+04 0.10494E-04 -0.23944E-04 2112 0.310E-02 0.218E-02 DAV: 5 -0.100379201026E+04 -0.42933E-05 -0.41984E-05 2176 0.139E-02 553 F= -.10131282E+04 E0= -.10131282E+04 d E =-.132575E-02 trial-energy change: -0.001326 1 .order -0.001335 -0.001857 -0.000813 step: 0.6036(harm= 0.6036) dis= 0.00770 next Energy= -1013.128528 (dE=-0.165E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100379144773E+04 0.55824E-03 -0.53200E-01 1792 0.121E+00 0.204E-01 DAV: 2 -0.100379249484E+04 -0.10471E-02 -0.11247E-02 2048 0.164E-01 0.918E-02 DAV: 3 -0.100379243855E+04 0.56292E-04 -0.19034E-04 2112 0.281E-02 0.519E-02 DAV: 4 -0.100379243253E+04 0.60200E-05 -0.14314E-04 2080 0.245E-02 0.170E-02 DAV: 5 -0.100379243535E+04 -0.28143E-05 -0.24790E-05 2016 0.112E-02 554 F= -.10131285E+04 E0= -.10131285E+04 d E =-.158639E-02 curvature: -3.89 expect dE=-0.168E-01 dE for cont linesearch -0.706E-05 trial: gam= 0.90271 g(F)= 0.432E-02 g(S)= 0.000E+00 ort =-0.358E-03 (trialstep = 0.392E+00) search vector abs. value= 0.612E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100379193507E+04 0.49746E-03 -0.94939E-01 1792 0.161E+00 0.250E-01 DAV: 2 -0.100379376838E+04 -0.18333E-02 -0.19953E-02 2016 0.219E-01 0.140E-01 DAV: 3 -0.100379367800E+04 0.90373E-04 -0.35524E-04 2240 0.362E-02 0.816E-02 DAV: 4 -0.100379366468E+04 0.13325E-04 -0.28148E-04 2176 0.327E-02 0.253E-02 DAV: 5 -0.100379366720E+04 -0.25188E-05 -0.48786E-05 2112 0.149E-02 555 F= -.10131295E+04 E0= -.10131295E+04 d E =-.999702E-03 trial-energy change: -0.001000 1 .order -0.001018 -0.001567 -0.000469 step: 0.5597(harm= 0.5597) dis= 0.00656 next Energy= -1013.129580 (dE=-0.112E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100379354352E+04 0.12116E-03 -0.17289E-01 1856 0.687E-01 0.108E-01 DAV: 2 -0.100379388303E+04 -0.33951E-03 -0.36709E-03 2048 0.938E-02 0.592E-02 DAV: 3 -0.100379386859E+04 0.14439E-04 -0.61064E-05 2176 0.156E-02 0.345E-02 DAV: 4 -0.100379387017E+04 -0.15769E-05 -0.50177E-05 2080 0.141E-02 556 F= -.10131296E+04 E0= -.10131296E+04 d E =-.110401E-02 curvature: -4.29 expect dE=-0.174E-01 dE for cont linesearch -0.121E-04 trial: gam= 0.76212 g(F)= 0.405E-02 g(S)= 0.000E+00 ort =-0.416E-03 (trialstep = 0.426E+00) search vector abs. value= 0.390E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100379385125E+04 0.17335E-04 -0.66169E-01 1792 0.135E+00 0.247E-01 DAV: 2 -0.100379514941E+04 -0.12982E-02 -0.14305E-02 2112 0.187E-01 0.109E-01 DAV: 3 -0.100379507362E+04 0.75791E-04 -0.29318E-04 2144 0.345E-02 0.592E-02 DAV: 4 -0.100379506265E+04 0.10968E-04 -0.17379E-04 2144 0.260E-02 0.212E-02 DAV: 5 -0.100379506422E+04 -0.15697E-05 -0.28877E-05 2144 0.126E-02 557 F= -.10131307E+04 E0= -.10131307E+04 d E =-.113949E-02 trial-energy change: -0.001139 1 .order -0.001070 -0.001589 -0.000551 step: 0.5728(harm= 0.6519) dis= 0.00525 next Energy= -1013.130804 (dE=-0.124E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100379504785E+04 0.14802E-04 -0.78711E-02 1920 0.466E-01 0.866E-02 DAV: 2 -0.100379520431E+04 -0.15647E-03 -0.17060E-03 2048 0.645E-02 0.372E-02 DAV: 3 -0.100379519658E+04 0.77316E-05 -0.30765E-05 1984 0.120E-02 558 F= -.10131308E+04 E0= -.10131308E+04 d E =-.125305E-02 curvature: -2.99 expect dE=-0.110E-01 dE for cont linesearch -0.340E-05 trial: gam= 0.86491 g(F)= 0.369E-02 g(S)= 0.000E+00 ort = 0.211E-03 (trialstep = 0.455E+00) search vector abs. value= 0.332E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100379538242E+04 -0.17810E-03 -0.64531E-01 1792 0.134E+00 0.235E-01 DAV: 2 -0.100379659559E+04 -0.12132E-02 -0.13530E-02 2112 0.184E-01 0.116E-01 DAV: 3 -0.100379652052E+04 0.75078E-04 -0.28132E-04 2144 0.335E-02 0.658E-02 DAV: 4 -0.100379651172E+04 0.87950E-05 -0.19774E-04 2112 0.283E-02 0.207E-02 DAV: 5 -0.100379651362E+04 -0.18976E-05 -0.34210E-05 2176 0.132E-02 559 F= -.10131321E+04 E0= -.10131321E+04 d E =-.127111E-02 trial-energy change: -0.001271 1 .order -0.001250 -0.001760 -0.000740 step: 0.7852(harm= 0.7852) dis= 0.00720 next Energy= -1013.132338 (dE=-0.152E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100379614591E+04 0.36581E-03 -0.34040E-01 1856 0.975E-01 0.170E-01 DAV: 2 -0.100379680344E+04 -0.65754E-03 -0.72707E-03 2080 0.134E-01 0.838E-02 DAV: 3 -0.100379676087E+04 0.42571E-04 -0.14087E-04 2144 0.248E-02 0.476E-02 DAV: 4 -0.100379675505E+04 0.58187E-05 -0.10770E-04 2080 0.214E-02 0.149E-02 DAV: 5 -0.100379675598E+04 -0.92352E-06 -0.18496E-05 1984 0.103E-02 560 F= -.10131323E+04 E0= -.10131323E+04 d E =-.147987E-02 curvature: -3.37 expect dE=-0.172E-01 dE for cont linesearch -0.105E-04 trial: gam= 1.65555 g(F)= 0.511E-02 g(S)= 0.000E+00 ort =-0.321E-03 (trialstep = 0.182E+00) search vector abs. value= 0.951E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100379685218E+04 -0.97126E-04 -0.28178E-01 1856 0.888E-01 0.144E-01 DAV: 2 -0.100379739725E+04 -0.54507E-03 -0.59274E-03 2048 0.121E-01 0.691E-02 DAV: 3 -0.100379736940E+04 0.27856E-04 -0.10579E-04 2112 0.208E-02 0.394E-02 DAV: 4 -0.100379736921E+04 0.18289E-06 -0.80600E-05 2048 0.178E-02 561 F= -.10131330E+04 E0= -.10131330E+04 d E =-.671954E-03 trial-energy change: -0.000672 1 .order -0.000614 -0.000834 -0.000394 step: 0.2586(harm= 0.3449) dis= 0.00423 next Energy= -1013.133058 (dE=-0.759E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100379744212E+04 -0.72723E-04 -0.50338E-02 1920 0.375E-01 0.642E-02 DAV: 2 -0.100379754078E+04 -0.98656E-04 -0.10822E-03 2016 0.517E-02 0.309E-02 DAV: 3 -0.100379753680E+04 0.39817E-05 -0.18330E-05 1856 0.965E-03 562 F= -.10131332E+04 E0= -.10131332E+04 d E =-.864343E-03 curvature: -2.58 expect dE=-0.804E-02 dE for cont linesearch -0.123E-03 ZBRENT: increasing intervall opt : 0.4118 next Energy= -1013.133485 (dE=-0.119E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100379735839E+04 0.18239E-03 -0.19806E-01 1792 0.744E-01 0.123E-01 DAV: 2 -0.100379772318E+04 -0.36479E-03 -0.40566E-03 2016 0.100E-01 0.593E-02 DAV: 3 -0.100379770599E+04 0.17193E-04 -0.80573E-05 2112 0.175E-02 0.336E-02 DAV: 4 -0.100379770626E+04 -0.27280E-06 -0.52374E-05 2112 0.146E-02 563 F= -.10131334E+04 E0= -.10131334E+04 d E =-.108361E-02 curvature: -6.73 expect dE=-0.233E-01 dE for cont linesearch -0.888E-06 trial: gam= 0.24615 g(F)= 0.346E-02 g(S)= 0.000E+00 ort = 0.112E-03 (trialstep = 0.228E+00) search vector abs. value= 0.927E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100379810330E+04 -0.39732E-03 -0.44689E-02 1856 0.359E-01 0.103E-01 DAV: 2 -0.100379819084E+04 -0.87534E-04 -0.11748E-03 2080 0.560E-02 0.549E-02 DAV: 3 -0.100379817976E+04 0.11076E-04 -0.47146E-05 2112 0.145E-02 0.268E-02 DAV: 4 -0.100379817890E+04 0.86578E-06 -0.14203E-05 1600 0.832E-03 564 F= -.10131340E+04 E0= -.10131340E+04 d E =-.637636E-03 trial-energy change: -0.000638 1 .order -0.000620 -0.000795 -0.000445 step: 0.5176(harm= 0.5176) dis= 0.00264 next Energy= -1013.134285 (dE=-0.902E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100379812080E+04 0.58964E-04 -0.71769E-02 2016 0.456E-01 0.132E-01 DAV: 2 -0.100379825862E+04 -0.13782E-03 -0.18854E-03 2144 0.710E-02 0.697E-02 DAV: 3 -0.100379823757E+04 0.21043E-04 -0.75882E-05 2144 0.184E-02 0.340E-02 DAV: 4 -0.100379823234E+04 0.52319E-05 -0.24644E-05 1984 0.109E-02 565 F= -.10131343E+04 E0= -.10131343E+04 d E =-.900541E-03 curvature: -0.69 expect dE=-0.206E-02 dE for cont linesearch -0.161E-05 trial: gam= 0.96856 g(F)= 0.300E-02 g(S)= 0.000E+00 ort =-0.147E-03 (trialstep = 0.232E+00) search vector abs. value= 0.114E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100379852256E+04 -0.28498E-03 -0.60929E-02 1920 0.415E-01 0.125E-01 DAV: 2 -0.100379863645E+04 -0.11389E-03 -0.13927E-03 2112 0.590E-02 0.533E-02 DAV: 3 -0.100379862662E+04 0.98277E-05 -0.39045E-05 2080 0.127E-02 566 F= -.10131348E+04 E0= -.10131348E+04 d E =-.549291E-03 trial-energy change: -0.000549 1 .order -0.000541 -0.000664 -0.000418 step: 0.6277(harm= 0.6277) dis= 0.00376 next Energy= -1013.135180 (dE=-0.897E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100379844861E+04 0.18784E-03 -0.17505E-01 1856 0.703E-01 0.213E-01 DAV: 2 -0.100379875145E+04 -0.30284E-03 -0.38460E-03 2112 0.988E-02 0.937E-02 DAV: 3 -0.100379872181E+04 0.29638E-04 -0.12755E-04 2176 0.215E-02 0.498E-02 DAV: 4 -0.100379871922E+04 0.25955E-05 -0.67914E-05 2112 0.167E-02 567 F= -.10131352E+04 E0= -.10131352E+04 d E =-.906144E-03 curvature: -1.25 expect dE=-0.352E-02 dE for cont linesearch -0.490E-05 trial: gam= 0.82140 g(F)= 0.280E-02 g(S)= 0.000E+00 ort =-0.211E-03 (trialstep = 0.311E+00) search vector abs. value= 0.102E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100379905057E+04 -0.32876E-03 -0.95600E-02 1920 0.521E-01 0.126E-01 DAV: 2 -0.100379924178E+04 -0.19121E-03 -0.22762E-03 2080 0.766E-02 0.614E-02 DAV: 3 -0.100379922321E+04 0.18575E-04 -0.66893E-05 2144 0.178E-02 0.307E-02 DAV: 4 -0.100379922172E+04 0.14870E-05 -0.31114E-05 2112 0.119E-02 568 F= -.10131358E+04 E0= -.10131358E+04 d E =-.621116E-03 trial-energy change: -0.000621 1 .order -0.000587 -0.000819 -0.000354 step: 0.5486(harm= 0.5486) dis= 0.00320 next Energy= -1013.135911 (dE=-0.722E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100379918848E+04 0.34731E-04 -0.55435E-02 1984 0.397E-01 0.976E-02 DAV: 2 -0.100379929959E+04 -0.11111E-03 -0.13174E-03 2112 0.580E-02 0.478E-02 DAV: 3 -0.100379928744E+04 0.12152E-04 -0.36941E-05 2176 0.137E-02 0.234E-02 DAV: 4 -0.100379928530E+04 0.21371E-05 -0.14729E-05 1696 0.924E-03 569 F= -.10131360E+04 E0= -.10131360E+04 d E =-.775141E-03 curvature: -1.06 expect dE=-0.235E-02 dE for cont linesearch -0.140E-06 trial: gam= 0.77611 g(F)= 0.222E-02 g(S)= 0.000E+00 ort = 0.366E-04 (trialstep = 0.359E+00) search vector abs. value= 0.839E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100379959242E+04 -0.30499E-03 -0.11076E-01 1792 0.559E-01 0.152E-01 DAV: 2 -0.100379980628E+04 -0.21385E-03 -0.25105E-03 2112 0.794E-02 0.824E-02 DAV: 3 -0.100379978492E+04 0.21360E-04 -0.67378E-05 2144 0.174E-02 0.413E-02 DAV: 4 -0.100379978261E+04 0.23085E-05 -0.34841E-05 2080 0.121E-02 570 F= -.10131366E+04 E0= -.10131366E+04 d E =-.618440E-03 trial-energy change: -0.000618 1 .order -0.000588 -0.000806 -0.000369 step: 0.6614(harm= 0.6614) dis= 0.00353 next Energy= -1013.136708 (dE=-0.743E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100379974892E+04 0.35994E-04 -0.79096E-02 1920 0.473E-01 0.130E-01 DAV: 2 -0.100379990239E+04 -0.15347E-03 -0.18111E-03 2112 0.673E-02 0.700E-02 DAV: 3 -0.100379988590E+04 0.16489E-04 -0.47149E-05 2176 0.149E-02 0.351E-02 DAV: 4 -0.100379988310E+04 0.27950E-05 -0.24837E-05 1984 0.108E-02 571 F= -.10131368E+04 E0= -.10131368E+04 d E =-.821445E-03 curvature: -1.24 expect dE=-0.299E-02 dE for cont linesearch -0.139E-05 trial: gam= 1.06746 g(F)= 0.242E-02 g(S)= 0.000E+00 ort = 0.971E-04 (trialstep = 0.289E+00) search vector abs. value= 0.122E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380026548E+04 -0.37958E-03 -0.94272E-02 1792 0.516E-01 0.981E-02 DAV: 2 -0.100380043563E+04 -0.17015E-03 -0.19664E-03 2048 0.702E-02 0.429E-02 DAV: 3 -0.100380042303E+04 0.12598E-04 -0.44029E-05 2144 0.134E-02 0.241E-02 DAV: 4 -0.100380042176E+04 0.12747E-05 -0.25059E-05 2048 0.102E-02 572 F= -.10131374E+04 E0= -.10131374E+04 d E =-.614869E-03 trial-energy change: -0.000615 1 .order -0.000586 -0.000728 -0.000444 step: 0.7403(harm= 0.7403) dis= 0.00471 next Energy= -1013.137719 (dE=-0.933E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380033930E+04 0.83738E-04 -0.23030E-01 1792 0.806E-01 0.154E-01 DAV: 2 -0.100380075425E+04 -0.41496E-03 -0.47951E-03 2080 0.110E-01 0.678E-02 DAV: 3 -0.100380072224E+04 0.32014E-04 -0.11122E-04 2176 0.209E-02 0.379E-02 DAV: 4 -0.100380071677E+04 0.54697E-05 -0.65306E-05 2112 0.161E-02 573 F= -.10131378E+04 E0= -.10131378E+04 d E =-.102923E-02 curvature: -1.79 expect dE=-0.453E-02 dE for cont linesearch -0.963E-07 trial: gam= 1.12182 g(F)= 0.253E-02 g(S)= 0.000E+00 ort = 0.256E-04 (trialstep = 0.258E+00) search vector abs. value= 0.179E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380094249E+04 -0.22025E-03 -0.11037E-01 1856 0.555E-01 0.118E-01 DAV: 2 -0.100380114885E+04 -0.20636E-03 -0.24001E-03 2048 0.780E-02 0.667E-02 DAV: 3 -0.100380113279E+04 0.16065E-04 -0.59218E-05 2208 0.159E-02 0.359E-02 DAV: 4 -0.100380113350E+04 -0.71390E-06 -0.35405E-05 2112 0.117E-02 574 F= -.10131384E+04 E0= -.10131384E+04 d E =-.575599E-03 trial-energy change: -0.000576 1 .order -0.000526 -0.000660 -0.000392 step: 0.3972(harm= 0.6349) dis= 0.00303 next Energy= -1013.138505 (dE=-0.690E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380118854E+04 -0.55757E-04 -0.32394E-02 2048 0.301E-01 0.653E-02 DAV: 2 -0.100380125041E+04 -0.61867E-04 -0.71136E-04 2016 0.424E-02 0.365E-02 DAV: 3 -0.100380124600E+04 0.44086E-05 -0.14150E-05 1760 0.879E-03 575 F= -.10131386E+04 E0= -.10131386E+04 d E =-.774103E-03 curvature: -1.34 expect dE=-0.161E-02 dE for cont linesearch -0.976E-04 ZBRENT: increasing intervall opt : 0.6760 next Energy= -1013.138803 (dE=-0.987E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380102015E+04 0.23026E-03 -0.12787E-01 1856 0.598E-01 0.129E-01 DAV: 2 -0.100380124802E+04 -0.22787E-03 -0.26920E-03 2080 0.829E-02 0.733E-02 DAV: 3 -0.100380122963E+04 0.18393E-04 -0.70016E-05 2176 0.168E-02 0.389E-02 DAV: 4 -0.100380122843E+04 0.11982E-05 -0.37199E-05 2112 0.122E-02 576 F= -.10131387E+04 E0= -.10131387E+04 d E =-.928635E-03 curvature: -2.93 expect dE=-0.783E-02 dE for cont linesearch -0.401E-05 trial: gam= 1.17596 g(F)= 0.268E-02 g(S)= 0.000E+00 ort =-0.157E-03 (trialstep = 0.226E+00) search vector abs. value= 0.271E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380128210E+04 -0.52475E-04 -0.12403E-01 1856 0.588E-01 0.103E-01 DAV: 2 -0.100380151321E+04 -0.23111E-03 -0.25569E-03 1984 0.795E-02 0.527E-02 DAV: 3 -0.100380149962E+04 0.13588E-04 -0.49719E-05 2176 0.143E-02 0.288E-02 DAV: 4 -0.100380149976E+04 -0.13944E-06 -0.32084E-05 2080 0.115E-02 577 F= -.10131393E+04 E0= -.10131393E+04 d E =-.511662E-03 trial-energy change: -0.000512 1 .order -0.000463 -0.000563 -0.000363 step: 0.3514(harm= 0.6369) dis= 0.00329 next Energy= -1013.139365 (dE=-0.621E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380150014E+04 -0.51952E-06 -0.38492E-02 1920 0.327E-01 0.586E-02 DAV: 2 -0.100380157213E+04 -0.71991E-04 -0.80145E-04 2080 0.445E-02 0.301E-02 DAV: 3 -0.100380156794E+04 0.41913E-05 -0.13165E-05 1696 0.832E-03 578 F= -.10131395E+04 E0= -.10131395E+04 d E =-.713534E-03 curvature: -1.79 expect dE=-0.327E-02 dE for cont linesearch -0.121E-03 ZBRENT: increasing intervall opt : 0.6026 next Energy= -1013.139734 (dE=-0.990E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380127071E+04 0.30142E-03 -0.15186E-01 1792 0.651E-01 0.114E-01 DAV: 2 -0.100380154159E+04 -0.27088E-03 -0.30429E-03 2080 0.870E-02 0.592E-02 DAV: 3 -0.100380152487E+04 0.16720E-04 -0.62312E-05 2144 0.156E-02 0.322E-02 DAV: 4 -0.100380152344E+04 0.14313E-05 -0.37537E-05 2016 0.128E-02 579 F= -.10131397E+04 E0= -.10131397E+04 d E =-.936511E-03 curvature: -4.08 expect dE=-0.123E-01 dE for cont linesearch -0.566E-05 trial: gam= 0.85642 g(F)= 0.301E-02 g(S)= 0.000E+00 ort = 0.194E-03 (trialstep = 0.301E+00) search vector abs. value= 0.232E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380175029E+04 -0.22542E-03 -0.19317E-01 1856 0.733E-01 0.149E-01 DAV: 2 -0.100380211142E+04 -0.36113E-03 -0.41233E-03 2080 0.101E-01 0.798E-02 DAV: 3 -0.100380208575E+04 0.25671E-04 -0.93704E-05 2176 0.197E-02 0.443E-02 DAV: 4 -0.100380208377E+04 0.19725E-05 -0.61492E-05 2080 0.155E-02 580 F= -.10131405E+04 E0= -.10131405E+04 d E =-.795008E-03 trial-energy change: -0.000795 1 .order -0.000730 -0.000957 -0.000502 step: 0.4471(harm= 0.6338) dis= 0.00402 next Energy= -1013.140605 (dE=-0.924E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380212064E+04 -0.34891E-04 -0.45531E-02 1920 0.356E-01 0.750E-02 DAV: 2 -0.100380220770E+04 -0.87067E-04 -0.99217E-04 2048 0.497E-02 0.398E-02 DAV: 3 -0.100380220210E+04 0.56044E-05 -0.20372E-05 1984 0.101E-02 581 F= -.10131407E+04 E0= -.10131407E+04 d E =-.102714E-02 curvature: -1.59 expect dE=-0.183E-02 dE for cont linesearch -0.102E-03 ZBRENT: increasing intervall opt : 0.7390 next Energy= -1013.140935 (dE=-0.125E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380183404E+04 0.37366E-03 -0.17978E-01 1792 0.708E-01 0.147E-01 DAV: 2 -0.100380215608E+04 -0.32204E-03 -0.37361E-03 2080 0.970E-02 0.791E-02 DAV: 3 -0.100380213296E+04 0.23122E-04 -0.90851E-05 2208 0.190E-02 0.428E-02 DAV: 4 -0.100380213089E+04 0.20732E-05 -0.53308E-05 2048 0.149E-02 582 F= -.10131409E+04 E0= -.10131409E+04 d E =-.118373E-02 curvature: -3.53 expect dE=-0.108E-01 dE for cont linesearch -0.248E-04 trial: gam= 1.32705 g(F)= 0.307E-02 g(S)= 0.000E+00 ort =-0.404E-03 (trialstep = 0.210E+00) search vector abs. value= 0.429E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380209106E+04 0.41895E-04 -0.16752E-01 1792 0.681E-01 0.131E-01 DAV: 2 -0.100380240686E+04 -0.31580E-03 -0.34767E-03 2048 0.924E-02 0.667E-02 DAV: 3 -0.100380238883E+04 0.18028E-04 -0.69566E-05 2176 0.171E-02 0.370E-02 DAV: 4 -0.100380239128E+04 -0.24503E-05 -0.53921E-05 2112 0.146E-02 583 F= -.10131413E+04 E0= -.10131413E+04 d E =-.485335E-03 trial-energy change: -0.000485 1 .order -0.000409 -0.000533 -0.000284 step: 0.2798(harm= 0.4503) dis= 0.00359 next Energy= -1013.141399 (dE=-0.535E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380239266E+04 -0.38299E-05 -0.18377E-02 1984 0.225E-01 0.456E-02 DAV: 2 -0.100380242940E+04 -0.36736E-04 -0.39465E-04 2112 0.312E-02 0.229E-02 DAV: 3 -0.100380242866E+04 0.73938E-06 -0.54436E-06 1632 0.623E-03 584 F= -.10131415E+04 E0= -.10131415E+04 d E =-.596842E-03 curvature: -1.89 expect dE=-0.372E-02 dE for cont linesearch -0.841E-04 ZBRENT: increasing intervall opt : 0.4185 next Energy= -1013.141658 (dE=-0.793E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380230060E+04 0.12880E-03 -0.71955E-02 1856 0.447E-01 0.860E-02 DAV: 2 -0.100380243019E+04 -0.12959E-03 -0.14450E-03 2048 0.598E-02 0.442E-02 DAV: 3 -0.100380242352E+04 0.66697E-05 -0.28909E-05 2016 0.109E-02 585 F= -.10131416E+04 E0= -.10131416E+04 d E =-.739997E-03 curvature: -4.41 expect dE=-0.100E-01 dE for cont linesearch -0.318E-04 ZBRENT: increasing intervall opt : 0.6959 next Energy= -1013.141529 (dE=-0.665E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380160874E+04 0.82145E-03 -0.28830E-01 1792 0.894E-01 0.172E-01 DAV: 2 -0.100380212742E+04 -0.51869E-03 -0.57841E-03 1984 0.120E-01 0.889E-02 DAV: 3 -0.100380209638E+04 0.31043E-04 -0.12453E-04 2176 0.219E-02 0.492E-02 DAV: 4 -0.100380209586E+04 0.52356E-06 -0.86747E-05 2080 0.187E-02 586 F= -.10131416E+04 E0= -.10131416E+04 d E =-.709043E-03 curvature: 10.42 expect dE= 0.515E-01 dE for cont linesearch 0.415E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5013 next Energy= -1013.141627 (dE=-0.763E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380212793E+04 -0.31548E-04 -0.14214E-01 1792 0.628E-01 0.114E-01 DAV: 2 -0.100380238997E+04 -0.26205E-03 -0.28762E-03 2016 0.841E-02 0.605E-02 DAV: 3 -0.100380237446E+04 0.15518E-04 -0.55837E-05 2176 0.147E-02 0.348E-02 DAV: 4 -0.100380237600E+04 -0.15460E-05 -0.40354E-05 2048 0.126E-02 587 F= -.10131416E+04 E0= -.10131416E+04 d E =-.781004E-03 curvature: -0.58 expect dE=-0.160E-02 dE for cont linesearch -0.399E-05 trial: gam= 0.56575 g(F)= 0.277E-02 g(S)= 0.000E+00 ort = 0.544E-03 (trialstep = 0.269E+00) search vector abs. value= 0.171E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380246518E+04 -0.90720E-04 -0.12239E-01 1792 0.582E-01 0.126E-01 DAV: 2 -0.100380269836E+04 -0.23318E-03 -0.26686E-03 2080 0.809E-02 0.666E-02 DAV: 3 -0.100380267865E+04 0.19708E-04 -0.60704E-05 2176 0.153E-02 0.363E-02 DAV: 4 -0.100380267555E+04 0.30966E-05 -0.33307E-05 2080 0.120E-02 588 F= -.10131422E+04 E0= -.10131422E+04 d E =-.603278E-03 trial-energy change: -0.000603 1 .order -0.000605 -0.000827 -0.000382 step: 0.4998(harm= 0.4998) dis= 0.00440 next Energy= -1013.142414 (dE=-0.769E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380249660E+04 0.18205E-03 -0.91236E-02 1856 0.502E-01 0.111E-01 DAV: 2 -0.100380267034E+04 -0.17374E-03 -0.20168E-03 2080 0.702E-02 0.585E-02 DAV: 3 -0.100380265604E+04 0.14302E-04 -0.46855E-05 2112 0.138E-02 0.314E-02 DAV: 4 -0.100380265439E+04 0.16467E-05 -0.26255E-05 2080 0.110E-02 589 F= -.10131425E+04 E0= -.10131425E+04 d E =-.843517E-03 curvature: -1.39 expect dE=-0.273E-02 dE for cont linesearch -0.996E-05 trial: gam= 0.62775 g(F)= 0.197E-02 g(S)= 0.000E+00 ort = 0.350E-03 (trialstep = 0.315E+00) search vector abs. value= 0.915E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380275517E+04 -0.99128E-04 -0.94899E-02 1792 0.513E-01 0.140E-01 DAV: 2 -0.100380293334E+04 -0.17817E-03 -0.21964E-03 2048 0.743E-02 0.729E-02 DAV: 3 -0.100380291642E+04 0.16920E-04 -0.63807E-05 2144 0.160E-02 0.374E-02 DAV: 4 -0.100380291560E+04 0.81972E-06 -0.31851E-05 2112 0.107E-02 590 F= -.10131430E+04 E0= -.10131430E+04 d E =-.549923E-03 trial-energy change: -0.000550 1 .order -0.000520 -0.000688 -0.000351 step: 0.6418(harm= 0.6418) dis= 0.00420 next Energy= -1013.143190 (dE=-0.702E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380265987E+04 0.25655E-03 -0.10235E-01 1856 0.533E-01 0.147E-01 DAV: 2 -0.100380285222E+04 -0.19235E-03 -0.23749E-03 2112 0.771E-02 0.761E-02 DAV: 3 -0.100380283280E+04 0.19423E-04 -0.68896E-05 2208 0.168E-02 0.386E-02 DAV: 4 -0.100380283102E+04 0.17759E-05 -0.34273E-05 2112 0.112E-02 591 F= -.10131433E+04 E0= -.10131433E+04 d E =-.765226E-03 curvature: -1.34 expect dE=-0.257E-02 dE for cont linesearch -0.320E-07 trial: gam= 1.17912 g(F)= 0.191E-02 g(S)= 0.000E+00 ort = 0.148E-04 (trialstep = 0.237E+00) search vector abs. value= 0.147E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380289248E+04 -0.59679E-04 -0.80975E-02 1920 0.471E-01 0.824E-02 DAV: 2 -0.100380303703E+04 -0.14455E-03 -0.16911E-03 2080 0.644E-02 0.394E-02 DAV: 3 -0.100380302723E+04 0.97989E-05 -0.36426E-05 2080 0.123E-02 592 F= -.10131437E+04 E0= -.10131437E+04 d E =-.405173E-03 trial-energy change: -0.000405 1 .order -0.000386 -0.000458 -0.000315 step: 0.7621(harm= 0.7621) dis= 0.00676 next Energy= -1013.143989 (dE=-0.735E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380228621E+04 0.75082E-03 -0.39360E-01 1792 0.104E+00 0.183E-01 DAV: 2 -0.100380295364E+04 -0.66743E-03 -0.79437E-03 2080 0.140E-01 0.890E-02 DAV: 3 -0.100380290501E+04 0.48633E-04 -0.19538E-04 2176 0.267E-02 0.510E-02 DAV: 4 -0.100380289629E+04 0.87233E-05 -0.10962E-04 2112 0.201E-02 0.189E-02 DAV: 5 -0.100380289782E+04 -0.15327E-05 -0.16640E-05 1984 0.102E-02 593 F= -.10131440E+04 E0= -.10131440E+04 d E =-.738019E-03 curvature: -2.90 expect dE=-0.874E-02 dE for cont linesearch -0.180E-05 trial: gam= 1.49603 g(F)= 0.302E-02 g(S)= 0.000E+00 ort =-0.955E-04 (trialstep = 0.141E+00) search vector abs. value= 0.356E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380294292E+04 -0.46633E-04 -0.68657E-02 1856 0.431E-01 0.779E-02 DAV: 2 -0.100380307060E+04 -0.12768E-03 -0.13965E-03 2048 0.577E-02 0.408E-02 DAV: 3 -0.100380306335E+04 0.72520E-05 -0.23034E-05 2048 0.105E-02 594 F= -.10131444E+04 E0= -.10131444E+04 d E =-.364753E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000365 1 .order -0.000358 -0.000406 -0.000311 step: 0.5646(harm= 0.6041) dis= 0.00837 next Energy= -1013.144860 (dE=-0.868E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380207801E+04 0.99259E-03 -0.61517E-01 1792 0.129E+00 0.232E-01 DAV: 2 -0.100380317216E+04 -0.10941E-02 -0.12227E-02 2112 0.171E-01 0.123E-01 DAV: 3 -0.100380309660E+04 0.75563E-04 -0.23822E-04 2144 0.310E-02 0.700E-02 DAV: 4 -0.100380308524E+04 0.11356E-04 -0.19771E-04 2112 0.290E-02 0.183E-02 DAV: 5 -0.100380308675E+04 -0.15120E-05 -0.40553E-05 2240 0.132E-02 595 F= -.10131450E+04 E0= -.10131450E+04 d E =-.986580E-03 curvature: -3.71 expect dE=-0.101E-01 dE for cont linesearch -0.538E-04 ZBRENT: extrapolating opt : 0.7694 next Energy= -1013.145052 (dE=-0.106E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380259623E+04 0.48901E-03 -0.14463E-01 1792 0.626E-01 0.113E-01 DAV: 2 -0.100380286615E+04 -0.26992E-03 -0.29689E-03 2016 0.841E-02 0.591E-02 DAV: 3 -0.100380284873E+04 0.17424E-04 -0.51819E-05 2112 0.155E-02 0.339E-02 DAV: 4 -0.100380284951E+04 -0.77812E-06 -0.46964E-05 2016 0.147E-02 596 F= -.10131450E+04 E0= -.10131450E+04 d E =-.103914E-02 curvature: -5.07 expect dE=-0.219E-01 dE for cont linesearch -0.359E-04 trial: gam= 1.27967 g(F)= 0.433E-02 g(S)= 0.000E+00 ort =-0.502E-03 (trialstep = 0.155E+00) search vector abs. value= 0.613E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380284667E+04 0.20537E-05 -0.13324E-01 1824 0.596E-01 0.101E-01 DAV: 2 -0.100380309103E+04 -0.24435E-03 -0.27230E-03 2016 0.804E-02 0.499E-02 DAV: 3 -0.100380307711E+04 0.13921E-04 -0.50522E-05 2112 0.146E-02 0.276E-02 DAV: 4 -0.100380307866E+04 -0.15499E-05 -0.34521E-05 2048 0.115E-02 597 F= -.10131456E+04 E0= -.10131456E+04 d E =-.559503E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000560 1 .order -0.000502 -0.000571 -0.000432 step: 0.6193(harm= 0.6390) dis= 0.01245 next Energy= -1013.146209 (dE=-0.118E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380087787E+04 0.21992E-02 -0.11950E+00 1792 0.179E+00 0.300E-01 DAV: 2 -0.100380306056E+04 -0.21827E-02 -0.24115E-02 2080 0.239E-01 0.149E-01 DAV: 3 -0.100380292218E+04 0.13837E-03 -0.46171E-04 2112 0.427E-02 0.820E-02 DAV: 4 -0.100380290378E+04 0.18405E-04 -0.31372E-04 2080 0.332E-02 0.273E-02 DAV: 5 -0.100380290846E+04 -0.46839E-05 -0.58635E-05 2240 0.168E-02 598 F= -.10131464E+04 E0= -.10131464E+04 d E =-.138057E-02 curvature: -5.30 expect dE=-0.249E-01 dE for cont linesearch -0.292E-04 trial: gam= 0.92287 g(F)= 0.469E-02 g(S)= 0.000E+00 ort = 0.581E-03 (trialstep = 0.248E+00) search vector abs. value= 0.580E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380284427E+04 0.59515E-04 -0.33424E-01 1792 0.947E-01 0.186E-01 DAV: 2 -0.100380345560E+04 -0.61133E-03 -0.68054E-03 2112 0.127E-01 0.871E-02 DAV: 3 -0.100380341919E+04 0.36407E-04 -0.13564E-04 2208 0.229E-02 0.492E-02 DAV: 4 -0.100380342162E+04 -0.24298E-05 -0.99334E-05 2112 0.196E-02 599 F= -.10131475E+04 E0= -.10131475E+04 d E =-.107639E-02 trial-energy change: -0.001076 1 .order -0.001002 -0.001296 -0.000709 step: 0.3853(harm= 0.5473) dis= 0.00781 next Energy= -1013.147698 (dE=-0.129E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380334190E+04 0.77295E-04 -0.10395E-01 1856 0.528E-01 0.108E-01 DAV: 2 -0.100380353252E+04 -0.19062E-03 -0.21542E-03 2112 0.719E-02 0.502E-02 DAV: 3 -0.100380352257E+04 0.99459E-05 -0.43948E-05 2176 0.138E-02 600 F= -.10131479E+04 E0= -.10131479E+04 d E =-.149035E-02 curvature: -2.15 expect dE=-0.361E-02 dE for cont linesearch -0.203E-03 ZBRENT: increasing intervall opt : 0.6604 next Energy= -1013.148402 (dE=-0.199E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380261790E+04 0.91462E-03 -0.41020E-01 1792 0.105E+00 0.209E-01 DAV: 2 -0.100380332670E+04 -0.70880E-03 -0.81216E-03 2112 0.140E-01 0.987E-02 DAV: 3 -0.100380328043E+04 0.46270E-04 -0.18064E-04 2208 0.258E-02 0.551E-02 DAV: 4 -0.100380327693E+04 0.34950E-05 -0.12042E-04 2080 0.223E-02 0.164E-02 DAV: 5 -0.100380328080E+04 -0.38651E-05 -0.21293E-05 2016 0.102E-02 601 F= -.10131483E+04 E0= -.10131483E+04 d E =-.187502E-02 curvature: -5.29 expect dE=-0.180E-01 dE for cont linesearch -0.132E-04 trial: gam= 0.84165 g(F)= 0.340E-02 g(S)= 0.000E+00 ort = 0.380E-03 (trialstep = 0.330E+00) search vector abs. value= 0.451E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380288429E+04 0.39265E-03 -0.42875E-01 1792 0.108E+00 0.207E-01 DAV: 2 -0.100380367952E+04 -0.79523E-03 -0.88623E-03 2112 0.147E-01 0.103E-01 DAV: 3 -0.100380362660E+04 0.52917E-04 -0.18233E-04 2144 0.274E-02 0.555E-02 DAV: 4 -0.100380362481E+04 0.17878E-05 -0.12081E-04 2080 0.208E-02 0.174E-02 DAV: 5 -0.100380362881E+04 -0.40020E-05 -0.19508E-05 2016 0.104E-02 602 F= -.10131492E+04 E0= -.10131492E+04 d E =-.889976E-03 trial-energy change: -0.000890 1 .order -0.000882 -0.001228 -0.000536 step: 0.5857(harm= 0.5857) dis= 0.01101 next Energy= -1013.149376 (dE=-0.109E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380298454E+04 0.64027E-03 -0.25637E-01 1792 0.832E-01 0.161E-01 DAV: 2 -0.100380345955E+04 -0.47501E-03 -0.52875E-03 2112 0.113E-01 0.796E-02 DAV: 3 -0.100380342840E+04 0.31152E-04 -0.10693E-04 2144 0.211E-02 0.429E-02 DAV: 4 -0.100380342900E+04 -0.60463E-06 -0.70145E-05 2080 0.161E-02 603 F= -.10131494E+04 E0= -.10131494E+04 d E =-.111019E-02 curvature: -3.55 expect dE=-0.134E-01 dE for cont linesearch -0.762E-05 trial: gam= 1.14012 g(F)= 0.377E-02 g(S)= 0.000E+00 ort =-0.311E-03 (trialstep = 0.279E+00) search vector abs. value= 0.617E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380336717E+04 0.61232E-04 -0.37710E-01 1792 0.100E+00 0.163E-01 DAV: 2 -0.100380405346E+04 -0.68629E-03 -0.74820E-03 2048 0.133E-01 0.838E-02 DAV: 3 -0.100380401848E+04 0.34981E-04 -0.13489E-04 2144 0.236E-02 0.482E-02 DAV: 4 -0.100380402341E+04 -0.49321E-05 -0.11282E-04 2112 0.203E-02 0.163E-02 DAV: 5 -0.100380402775E+04 -0.43385E-05 -0.18761E-05 2048 0.103E-02 604 F= -.10131503E+04 E0= -.10131503E+04 d E =-.930668E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000931 1 .order -0.000868 -0.000952 -0.000784 step: 1.1153(harm= 1.5859) dis= 0.02532 next Energy= -1013.152103 (dE=-0.271E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100379808078E+04 0.59426E-02 -0.33876E+00 1792 0.300E+00 0.485E-01 DAV: 2 -0.100380424332E+04 -0.61625E-02 -0.66791E-02 2080 0.398E-01 0.248E-01 DAV: 3 -0.100380389735E+04 0.34597E-03 -0.12030E-03 2112 0.691E-02 0.142E-01 DAV: 4 -0.100380386927E+04 0.28074E-04 -0.96985E-04 2112 0.593E-02 0.466E-02 DAV: 5 -0.100380388149E+04 -0.12216E-04 -0.18428E-04 2304 0.297E-02 0.205E-02 DAV: 6 -0.100380389750E+04 -0.16014E-04 -0.38550E-05 2048 0.107E-02 0.121E-02 DAV: 7 -0.100380390951E+04 -0.12009E-04 -0.22961E-07 1408 0.488E-03 0.606E-03 DAV: 8 -0.100380392593E+04 -0.16421E-04 -0.16741E-06 1440 0.492E-03 0.246E-03 DAV: 9 -0.100380393439E+04 -0.84532E-05 0.10529E-06 1472 0.281E-03 605 F= -.10131512E+04 E0= -.10131512E+04 d E =-.183584E-02 curvature: -12.47 expect dE=-0.144E+00 dE for cont linesearch -0.107E-03 trial: gam= 3.13629 g(F)= 0.116E-01 g(S)= 0.000E+00 ort =-0.729E-03 (trialstep = 0.448E-01) search vector abs. value= 0.614E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380398511E+04 -0.59177E-04 -0.95967E-02 1856 0.504E-01 0.677E-02 DAV: 2 -0.100380415552E+04 -0.17041E-03 -0.18377E-03 2112 0.659E-02 0.391E-02 DAV: 3 -0.100380414839E+04 0.71320E-05 -0.28509E-05 2176 0.107E-02 606 F= -.10131516E+04 E0= -.10131516E+04 d E =-.409945E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000410 1 .order -0.000394 -0.000416 -0.000371 step: 0.1794(harm= 0.4166) dis= 0.01332 next Energy= -1013.153166 (dE=-0.193E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380311688E+04 0.10386E-02 -0.85982E-01 1792 0.151E+00 0.207E-01 DAV: 2 -0.100380459763E+04 -0.14807E-02 -0.16224E-02 2048 0.196E-01 0.118E-01 DAV: 3 -0.100380452714E+04 0.70492E-04 -0.29051E-04 2144 0.323E-02 0.712E-02 DAV: 4 -0.100380452684E+04 0.29332E-06 -0.26048E-04 2112 0.307E-02 0.231E-02 DAV: 5 -0.100380453125E+04 -0.44109E-05 -0.45292E-05 2208 0.146E-02 607 F= -.10131526E+04 E0= -.10131526E+04 d E =-.138152E-02 curvature: -8.16 expect dE=-0.862E-01 dE for cont linesearch -0.492E-03 ZBRENT: increasing intervall opt : 0.4484 next Energy= -1013.153660 (dE=-0.243E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100379840986E+04 0.61170E-02 -0.34572E+00 1792 0.302E+00 0.410E-01 DAV: 2 -0.100380457493E+04 -0.61651E-02 -0.66570E-02 2080 0.397E-01 0.234E-01 DAV: 3 -0.100380426815E+04 0.30677E-03 -0.11204E-03 2112 0.646E-02 0.142E-01 DAV: 4 -0.100380424774E+04 0.20416E-04 -0.10922E-03 2080 0.623E-02 0.463E-02 DAV: 5 -0.100380425941E+04 -0.11672E-04 -0.19866E-04 2208 0.302E-02 0.219E-02 DAV: 6 -0.100380427923E+04 -0.19821E-04 -0.53662E-05 2080 0.123E-02 0.126E-02 DAV: 7 -0.100380429320E+04 -0.13976E-04 -0.10045E-06 1376 0.489E-03 0.665E-03 DAV: 8 -0.100380431331E+04 -0.20105E-04 -0.26160E-06 1472 0.455E-03 0.235E-03 DAV: 9 -0.100380432238E+04 -0.90738E-05 0.13455E-06 1536 0.227E-03 608 F= -.10131536E+04 E0= -.10131536E+04 d E =-.235394E-02 curvature: -17.34 expect dE=-0.238E+00 dE for cont linesearch -0.255E-04 trial: gam= 0.36293 g(F)= 0.137E-01 g(S)= 0.000E+00 ort = 0.950E-03 (trialstep = 0.126E+00) search vector abs. value= 0.952E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380526562E+04 -0.95231E-03 -0.13132E-01 1856 0.594E-01 0.130E-01 DAV: 2 -0.100380551126E+04 -0.24564E-03 -0.28797E-03 2112 0.840E-02 0.676E-02 DAV: 3 -0.100380548902E+04 0.22237E-04 -0.76738E-05 2176 0.175E-02 0.370E-02 DAV: 4 -0.100380548781E+04 0.12084E-05 -0.37681E-05 2080 0.126E-02 609 F= -.10131551E+04 E0= -.10131551E+04 d E =-.148498E-02 trial-energy change: -0.001485 1 .order -0.001452 -0.001764 -0.001140 step: 0.3549(harm= 0.3549) dis= 0.01101 next Energy= -1013.156080 (dE=-0.249E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380537429E+04 0.11473E-03 -0.43884E-01 1792 0.109E+00 0.240E-01 DAV: 2 -0.100380619041E+04 -0.81612E-03 -0.96390E-03 2112 0.154E-01 0.124E-01 DAV: 3 -0.100380611183E+04 0.78575E-04 -0.26492E-04 2176 0.323E-02 0.674E-02 DAV: 4 -0.100380609645E+04 0.15385E-04 -0.13270E-04 2080 0.234E-02 0.183E-02 DAV: 5 -0.100380610108E+04 -0.46263E-05 -0.26218E-05 2176 0.113E-02 610 F= -.10131563E+04 E0= -.10131563E+04 d E =-.268264E-02 curvature: -1.20 expect dE=-0.687E-02 dE for cont linesearch -0.209E-04 ZBRENT: extrapolating opt : 0.3927 next Energy= -1013.156294 (dE=-0.271E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380600789E+04 0.88562E-04 -0.11902E-02 1920 0.179E-01 0.410E-02 DAV: 2 -0.100380603366E+04 -0.25769E-04 -0.26679E-04 2112 0.256E-02 0.199E-02 DAV: 3 -0.100380603430E+04 -0.64389E-06 -0.33460E-06 1568 0.551E-03 611 F= -.10131563E+04 E0= -.10131563E+04 d E =-.271227E-02 curvature: -1.40 expect dE=-0.987E-02 dE for cont linesearch -0.434E-07 trial: gam= 0.61034 g(F)= 0.704E-02 g(S)= 0.000E+00 ort =-0.543E-04 (trialstep = 0.179E+00) search vector abs. value= 0.424E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380677202E+04 -0.73836E-03 -0.10794E-01 1792 0.541E-01 0.118E-01 DAV: 2 -0.100380695805E+04 -0.18603E-03 -0.21659E-03 2112 0.731E-02 0.660E-02 DAV: 3 -0.100380694623E+04 0.11816E-04 -0.52365E-05 2176 0.141E-02 0.358E-02 DAV: 4 -0.100380694949E+04 -0.32554E-05 -0.34276E-05 2080 0.117E-02 612 F= -.10131574E+04 E0= -.10131574E+04 d E =-.112228E-02 trial-energy change: -0.001122 1 .order -0.001090 -0.001255 -0.000925 step: 0.6823(harm= 0.6823) dis= 0.01362 next Energy= -1013.158690 (dE=-0.239E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380661201E+04 0.33422E-03 -0.85822E-01 1792 0.153E+00 0.330E-01 DAV: 2 -0.100380811631E+04 -0.15043E-02 -0.17542E-02 2080 0.208E-01 0.186E-01 DAV: 3 -0.100380799771E+04 0.11859E-03 -0.42765E-04 2176 0.397E-02 0.102E-01 DAV: 4 -0.100380798158E+04 0.16137E-04 -0.30321E-04 2080 0.337E-02 0.259E-02 DAV: 5 -0.100380798327E+04 -0.16965E-05 -0.58522E-05 2240 0.162E-02 613 F= -.10131590E+04 E0= -.10131590E+04 d E =-.273876E-02 curvature: -2.07 expect dE=-0.144E-01 dE for cont linesearch -0.554E-04 trial: gam= 0.82132 g(F)= 0.695E-02 g(S)= 0.000E+00 ort = 0.107E-02 (trialstep = 0.280E+00) search vector abs. value= 0.373E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380915628E+04 -0.11747E-02 -0.21562E-01 1920 0.766E-01 0.168E-01 DAV: 2 -0.100380956909E+04 -0.41281E-03 -0.47255E-03 2048 0.108E-01 0.847E-02 DAV: 3 -0.100380953448E+04 0.34617E-04 -0.12732E-04 2176 0.238E-02 0.451E-02 DAV: 4 -0.100380953375E+04 0.72650E-06 -0.60310E-05 2112 0.155E-02 614 F= -.10131607E+04 E0= -.10131607E+04 d E =-.165569E-02 trial-energy change: -0.001656 1 .order -0.001630 -0.002189 -0.001071 step: 0.5477(harm= 0.5477) dis= 0.01025 next Energy= -1013.161181 (dE=-0.214E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380968935E+04 -0.15487E-03 -0.19861E-01 1792 0.735E-01 0.163E-01 DAV: 2 -0.100381006403E+04 -0.37468E-03 -0.43503E-03 2112 0.104E-01 0.825E-02 DAV: 3 -0.100381003022E+04 0.33806E-04 -0.12110E-04 2176 0.233E-02 0.436E-02 DAV: 4 -0.100381002780E+04 0.24257E-05 -0.56089E-05 2112 0.152E-02 615 F= -.10131613E+04 E0= -.10131613E+04 d E =-.225072E-02 curvature: -1.31 expect dE=-0.532E-02 dE for cont linesearch -0.164E-05 trial: gam= 0.72071 g(F)= 0.408E-02 g(S)= 0.000E+00 ort = 0.216E-03 (trialstep = 0.333E+00) search vector abs. value= 0.238E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100381081575E+04 -0.78552E-03 -0.20672E-01 1792 0.748E-01 0.188E-01 DAV: 2 -0.100381119171E+04 -0.37597E-03 -0.43107E-03 2080 0.102E-01 0.110E-01 DAV: 3 -0.100381115665E+04 0.35064E-04 -0.10406E-04 2240 0.214E-02 0.583E-02 DAV: 4 -0.100381115844E+04 -0.17883E-05 -0.74043E-05 2080 0.164E-02 616 F= -.10131624E+04 E0= -.10131624E+04 d E =-.110328E-02 trial-energy change: -0.001103 1 .order -0.001024 -0.001410 -0.000638 step: 0.4796(harm= 0.6089) dis= 0.00789 next Energy= -1013.162539 (dE=-0.125E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100381136101E+04 -0.20436E-03 -0.40292E-02 1920 0.330E-01 0.852E-02 DAV: 2 -0.100381143921E+04 -0.78198E-04 -0.86590E-04 2112 0.457E-02 0.499E-02 DAV: 3 -0.100381143452E+04 0.46867E-05 -0.17850E-05 2016 0.971E-03 617 F= -.10131627E+04 E0= -.10131627E+04 d E =-.136730E-02 curvature: -1.33 expect dE=-0.420E-02 dE for cont linesearch -0.912E-04 ZBRENT: increasing intervall opt : 0.7724 next Energy= -1013.162841 (dE=-0.155E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100381132817E+04 0.11103E-03 -0.15813E-01 1792 0.654E-01 0.167E-01 DAV: 2 -0.100381160294E+04 -0.27476E-03 -0.31916E-03 2080 0.885E-02 0.986E-02 DAV: 3 -0.100381157776E+04 0.25180E-04 -0.79671E-05 2176 0.184E-02 0.513E-02 DAV: 4 -0.100381157865E+04 -0.89439E-06 -0.52438E-05 2048 0.143E-02 618 F= -.10131628E+04 E0= -.10131628E+04 d E =-.148717E-02 curvature: -2.71 expect dE=-0.205E-01 dE for cont linesearch -0.676E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6622 next Energy= -1013.162818 (dE=-0.153E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100381155888E+04 0.18877E-04 -0.22302E-02 1920 0.246E-01 0.590E-02 DAV: 2 -0.100381159888E+04 -0.39996E-04 -0.44320E-04 2080 0.333E-02 0.359E-02 DAV: 3 -0.100381159730E+04 0.15791E-05 -0.82164E-06 1664 0.675E-03 619 F= -.10131628E+04 E0= -.10131628E+04 d E =-.151496E-02 curvature: -1.70 expect dE=-0.942E-02 dE for cont linesearch -0.196E-05 trial: gam= 1.33260 g(F)= 0.553E-02 g(S)= 0.000E+00 ort = 0.166E-03 (trialstep = 0.197E+00) search vector abs. value= 0.482E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100381231434E+04 -0.71546E-03 -0.13813E-01 1856 0.611E-01 0.100E-01 DAV: 2 -0.100381255622E+04 -0.24188E-03 -0.27028E-03 2112 0.817E-02 0.493E-02 DAV: 3 -0.100381253937E+04 0.16846E-04 -0.52117E-05 2176 0.144E-02 0.283E-02 DAV: 4 -0.100381253742E+04 0.19540E-05 -0.39261E-05 2112 0.125E-02 620 F= -.10131638E+04 E0= -.10131638E+04 d E =-.991967E-03 trial-energy change: -0.000992 1 .order -0.000965 -0.001132 -0.000798 step: 0.6666(harm= 0.6666) dis= 0.01607 next Energy= -1013.164720 (dE=-0.192E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100381242650E+04 0.11287E-03 -0.78347E-01 1792 0.145E+00 0.245E-01 DAV: 2 -0.100381377654E+04 -0.13500E-02 -0.15173E-02 2080 0.194E-01 0.119E-01 DAV: 3 -0.100381368417E+04 0.92362E-04 -0.31737E-04 2144 0.349E-02 0.679E-02 DAV: 4 -0.100381367115E+04 0.13027E-04 -0.23385E-04 2144 0.297E-02 0.214E-02 DAV: 5 -0.100381367437E+04 -0.32249E-05 -0.42225E-05 2240 0.142E-02 621 F= -.10131651E+04 E0= -.10131651E+04 d E =-.225019E-02 curvature: -2.79 expect dE=-0.196E-01 dE for cont linesearch -0.668E-04 trial: gam= 1.07698 g(F)= 0.703E-02 g(S)= 0.000E+00 ort = 0.107E-02 (trialstep = 0.215E+00) search vector abs. value= 0.652E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100381469968E+04 -0.10285E-02 -0.22644E-01 1792 0.778E-01 0.155E-01 DAV: 2 -0.100381508745E+04 -0.38777E-03 -0.45073E-03 2112 0.106E-01 0.953E-02 DAV: 3 -0.100381506010E+04 0.27351E-04 -0.10735E-04 2176 0.205E-02 0.536E-02 DAV: 4 -0.100381506339E+04 -0.32859E-05 -0.76599E-05 2080 0.166E-02 622 F= -.10131666E+04 E0= -.10131666E+04 d E =-.152005E-02 trial-energy change: -0.001520 1 .order -0.001475 -0.001758 -0.001192 step: 0.4420(harm= 0.6670) dis= 0.01280 next Energy= -1013.167257 (dE=-0.220E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100381562064E+04 -0.56054E-03 -0.25399E-01 1792 0.824E-01 0.166E-01 DAV: 2 -0.100381605366E+04 -0.43302E-03 -0.50895E-03 2080 0.113E-01 0.102E-01 DAV: 3 -0.100381602250E+04 0.31159E-04 -0.12496E-04 2176 0.222E-02 0.570E-02 DAV: 4 -0.100381602528E+04 -0.27767E-05 -0.90476E-05 2112 0.180E-02 623 F= -.10131677E+04 E0= -.10131677E+04 d E =-.262004E-02 curvature: -2.00 expect dE=-0.645E-02 dE for cont linesearch -0.327E-03 ZBRENT: increasing intervall opt : 0.8963 next Energy= -1013.168120 (dE=-0.307E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100381488368E+04 0.11388E-02 -0.10140E+00 1792 0.165E+00 0.328E-01 DAV: 2 -0.100381660543E+04 -0.17217E-02 -0.20159E-02 2112 0.224E-01 0.202E-01 DAV: 3 -0.100381647399E+04 0.13144E-03 -0.50096E-04 2176 0.439E-02 0.113E-01 DAV: 4 -0.100381646384E+04 0.10149E-04 -0.35680E-04 2112 0.354E-02 0.298E-02 DAV: 5 -0.100381647196E+04 -0.81208E-05 -0.65050E-05 2208 0.179E-02 624 F= -.10131684E+04 E0= -.10131684E+04 d E =-.334157E-02 curvature: -2.73 expect dE=-0.300E-01 dE for cont linesearch -0.869E-05 trial: gam= 1.89308 g(F)= 0.110E-01 g(S)= 0.000E+00 ort =-0.455E-03 (trialstep = 0.942E-01) search vector abs. value= 0.243E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100381708846E+04 -0.62462E-03 -0.14949E-01 1792 0.629E-01 0.106E-01 DAV: 2 -0.100381735226E+04 -0.26380E-03 -0.28302E-03 2048 0.828E-02 0.560E-02 DAV: 3 -0.100381734184E+04 0.10419E-04 -0.49716E-05 2144 0.146E-02 0.319E-02 DAV: 4 -0.100381735332E+04 -0.11478E-04 -0.44724E-05 2080 0.129E-02 0.981E-03 DAV: 5 -0.100381736043E+04 -0.71105E-05 -0.58270E-06 1664 0.665E-03 625 F= -.10131693E+04 E0= -.10131693E+04 d E =-.898335E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000898 1 .order -0.000871 -0.000954 -0.000789 step: 0.3770(harm= 0.5449) dis= 0.02161 next Energy= -1013.171153 (dE=-0.276E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100381687088E+04 0.48244E-03 -0.13456E+00 1792 0.189E+00 0.312E-01 DAV: 2 -0.100381914928E+04 -0.22784E-02 -0.25060E-02 2112 0.247E-01 0.169E-01 DAV: 3 -0.100381900090E+04 0.14837E-03 -0.47913E-04 2176 0.433E-02 0.964E-02 DAV: 4 -0.100381899126E+04 0.96461E-05 -0.41365E-04 2112 0.387E-02 0.289E-02 DAV: 5 -0.100381900180E+04 -0.10545E-04 -0.78350E-05 2240 0.190E-02 0.148E-02 DAV: 6 -0.100381901468E+04 -0.12876E-04 -0.16873E-05 1728 0.762E-03 0.793E-03 DAV: 7 -0.100381902609E+04 -0.11408E-04 0.45852E-07 1440 0.304E-03 0.422E-03 DAV: 8 -0.100381904097E+04 -0.14880E-04 0.21564E-07 1440 0.277E-03 0.149E-03 DAV: 9 -0.100381904937E+04 -0.84001E-05 0.17971E-06 1472 0.147E-03 626 F= -.10131710E+04 E0= -.10131710E+04 d E =-.261471E-02 curvature: -5.63 expect dE=-0.528E-01 dE for cont linesearch -0.331E-03 ZBRENT: increasing intervall opt : 0.9425 next Energy= -1013.170548 (dE=-0.215E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100380960943E+04 0.94315E-02 -0.53776E+00 1792 0.378E+00 0.625E-01 DAV: 2 -0.100381869804E+04 -0.90886E-02 -0.10016E-01 2080 0.495E-01 0.337E-01 DAV: 3 -0.100381809877E+04 0.59928E-03 -0.19915E-03 2176 0.873E-02 0.192E-01 DAV: 4 -0.100381802434E+04 0.74430E-04 -0.16080E-03 2144 0.765E-02 0.580E-02 DAV: 5 -0.100381804920E+04 -0.24863E-04 -0.31155E-04 2208 0.375E-02 0.293E-02 DAV: 6 -0.100381808135E+04 -0.32151E-04 -0.77637E-05 2016 0.151E-02 0.161E-02 DAV: 7 -0.100381810611E+04 -0.24761E-04 -0.31936E-06 1504 0.609E-03 0.867E-03 DAV: 8 -0.100381814083E+04 -0.34722E-04 -0.71051E-06 1728 0.552E-03 0.356E-03 DAV: 9 -0.100381815575E+04 -0.14917E-04 0.75865E-07 1536 0.303E-03 0.180E-03 DAV: 10 -0.100381817157E+04 -0.15820E-04 0.10607E-06 1440 0.185E-03 0.156E-03 DAV: 11 -0.100381818681E+04 -0.15236E-04 0.15515E-06 1472 0.154E-03 0.871E-04 DAV: 12 -0.100381819843E+04 -0.11627E-04 0.15248E-06 1440 0.149E-03 0.652E-04 DAV: 13 -0.100381820327E+04 -0.48393E-05 0.21837E-06 1536 0.779E-04 627 F= -.10131702E+04 E0= -.10131702E+04 d E =-.181379E-02 curvature: 7.87 expect dE= 0.254E+00 dE for cont linesearch 0.160E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5746 next Energy= -1013.171383 (dE=-0.299E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100381580717E+04 0.23913E-02 -0.22760E+00 1792 0.246E+00 0.409E-01 DAV: 2 -0.100381967784E+04 -0.38707E-02 -0.42454E-02 2112 0.322E-01 0.219E-01 DAV: 3 -0.100381942808E+04 0.24975E-03 -0.85934E-04 2176 0.577E-02 0.123E-01 DAV: 4 -0.100381940015E+04 0.27930E-04 -0.66394E-04 2080 0.490E-02 0.377E-02 DAV: 5 -0.100381940370E+04 -0.35487E-05 -0.12535E-04 2240 0.241E-02 0.186E-02 DAV: 6 -0.100381941152E+04 -0.78172E-05 -0.30518E-05 2112 0.967E-03 628 F= -.10131714E+04 E0= -.10131714E+04 d E =-.299413E-02 curvature: -1.84 expect dE=-0.250E-01 dE for cont linesearch -0.103E-05 trial: gam= 0.79429 g(F)= 0.136E-01 g(S)= 0.000E+00 ort = 0.370E-03 (trialstep = 0.190E+00) search vector abs. value= 0.168E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100382120683E+04 -0.18031E-02 -0.43907E-01 1856 0.108E+00 0.215E-01 DAV: 2 -0.100382198115E+04 -0.77432E-03 -0.84797E-03 2112 0.144E-01 0.127E-01 DAV: 3 -0.100382192646E+04 0.54693E-04 -0.18161E-04 2176 0.279E-02 0.693E-02 DAV: 4 -0.100382192732E+04 -0.86120E-06 -0.14066E-04 2080 0.230E-02 0.162E-02 DAV: 5 -0.100382192871E+04 -0.13938E-05 -0.24883E-05 2144 0.108E-02 629 F= -.10131737E+04 E0= -.10131737E+04 d E =-.226989E-02 trial-energy change: -0.002270 1 .order -0.002239 -0.002645 -0.001833 step: 0.6203(harm= 0.6203) dis= 0.03002 next Energy= -1013.175699 (dE=-0.431E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100382090072E+04 0.10266E-02 -0.22413E+00 1792 0.244E+00 0.489E-01 DAV: 2 -0.100382482686E+04 -0.39261E-02 -0.43456E-02 2048 0.326E-01 0.287E-01 DAV: 3 -0.100382451799E+04 0.30886E-03 -0.93259E-04 2176 0.625E-02 0.157E-01 DAV: 4 -0.100382448648E+04 0.31513E-04 -0.69621E-04 2048 0.510E-02 0.361E-02 DAV: 5 -0.100382449719E+04 -0.10708E-04 -0.13623E-04 2176 0.243E-02 0.211E-02 DAV: 6 -0.100382450891E+04 -0.11724E-04 -0.28278E-05 2112 0.914E-03 0.111E-02 DAV: 7 -0.100382451784E+04 -0.89271E-05 -0.11547E-07 1472 0.456E-03 630 F= -.10131757E+04 E0= -.10131757E+04 d E =-.429909E-02 curvature: -3.74 expect dE=-0.409E-01 dE for cont linesearch -0.592E-06 trial: gam= 0.82385 g(F)= 0.109E-01 g(S)= 0.000E+00 ort =-0.163E-03 (trialstep = 0.276E+00) search vector abs. value= 0.124E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100382611867E+04 -0.16098E-02 -0.68595E-01 1792 0.134E+00 0.282E-01 DAV: 2 -0.100382729530E+04 -0.11766E-02 -0.13452E-02 2080 0.181E-01 0.149E-01 DAV: 3 -0.100382720317E+04 0.92133E-04 -0.31520E-04 2208 0.353E-02 0.807E-02 DAV: 4 -0.100382719895E+04 0.42147E-05 -0.20545E-04 2112 0.276E-02 0.208E-02 DAV: 5 -0.100382720763E+04 -0.86808E-05 -0.37653E-05 2240 0.130E-02 631 F= -.10131780E+04 E0= -.10131780E+04 d E =-.227302E-02 trial-energy change: -0.002273 1 .order -0.002274 -0.002987 -0.001561 step: 0.5788(harm= 0.5788) dis= 0.02469 next Energy= -1013.178816 (dE=-0.313E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100382721134E+04 -0.12384E-04 -0.82072E-01 1792 0.147E+00 0.311E-01 DAV: 2 -0.100382863363E+04 -0.14223E-02 -0.16115E-02 2112 0.198E-01 0.163E-01 DAV: 3 -0.100382852460E+04 0.10903E-03 -0.36523E-04 2176 0.386E-02 0.889E-02 DAV: 4 -0.100382851952E+04 0.50851E-05 -0.24597E-04 2080 0.304E-02 0.225E-02 DAV: 5 -0.100382852961E+04 -0.10089E-04 -0.47257E-05 2208 0.147E-02 0.131E-02 DAV: 6 -0.100382853868E+04 -0.90736E-05 -0.79495E-06 1536 0.585E-03 632 F= -.10131788E+04 E0= -.10131788E+04 d E =-.314702E-02 curvature: -3.33 expect dE=-0.323E-01 dE for cont linesearch -0.118E-05 trial: gam= 0.85804 g(F)= 0.970E-02 g(S)= 0.000E+00 ort = 0.210E-03 (trialstep = 0.337E+00) search vector abs. value= 0.102E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100383008939E+04 -0.15598E-02 -0.73163E-01 1792 0.138E+00 0.251E-01 DAV: 2 -0.100383135063E+04 -0.12612E-02 -0.14061E-02 2112 0.186E-01 0.140E-01 DAV: 3 -0.100383127414E+04 0.76488E-04 -0.30914E-04 2208 0.349E-02 0.755E-02 DAV: 4 -0.100383127889E+04 -0.47443E-05 -0.20078E-04 2112 0.278E-02 0.225E-02 DAV: 5 -0.100383128966E+04 -0.10774E-04 -0.39710E-05 2208 0.142E-02 0.106E-02 DAV: 6 -0.100383129869E+04 -0.90256E-05 -0.61428E-06 1536 0.547E-03 633 F= -.10131814E+04 E0= -.10131814E+04 d E =-.257564E-02 trial-energy change: -0.002576 1 .order -0.002565 -0.003327 -0.001803 step: 0.7352(harm= 0.7352) dis= 0.02892 next Energy= -1013.182467 (dE=-0.363E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100383082829E+04 0.46137E-03 -0.10238E+00 1792 0.164E+00 0.297E-01 DAV: 2 -0.100383259238E+04 -0.17641E-02 -0.19729E-02 2112 0.220E-01 0.165E-01 DAV: 3 -0.100383248080E+04 0.11159E-03 -0.43793E-04 2176 0.416E-02 0.889E-02 DAV: 4 -0.100383247973E+04 0.10649E-05 -0.28090E-04 2112 0.333E-02 0.267E-02 DAV: 5 -0.100383249143E+04 -0.11701E-04 -0.57833E-05 2208 0.171E-02 0.127E-02 DAV: 6 -0.100383250141E+04 -0.99793E-05 -0.10133E-05 1536 0.665E-03 634 F= -.10131824E+04 E0= -.10131824E+04 d E =-.355703E-02 curvature: -3.78 expect dE=-0.423E-01 dE for cont linesearch -0.788E-05 trial: gam= 1.22360 g(F)= 0.112E-01 g(S)= 0.000E+00 ort =-0.460E-03 (trialstep = 0.261E+00) search vector abs. value= 0.162E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100383359724E+04 -0.11058E-02 -0.69901E-01 1792 0.134E+00 0.252E-01 DAV: 2 -0.100383480353E+04 -0.12063E-02 -0.13341E-02 2112 0.179E-01 0.150E-01 DAV: 3 -0.100383472409E+04 0.79441E-04 -0.26960E-04 2176 0.328E-02 0.848E-02 DAV: 4 -0.100383472978E+04 -0.56853E-05 -0.23784E-04 2144 0.296E-02 0.217E-02 DAV: 5 -0.100383474039E+04 -0.10618E-04 -0.46430E-05 2176 0.141E-02 0.123E-02 DAV: 6 -0.100383475045E+04 -0.10056E-04 -0.86326E-06 1600 0.564E-03 0.644E-03 DAV: 7 -0.100383475948E+04 -0.90249E-05 0.95485E-07 1472 0.262E-03 635 F= -.10131846E+04 E0= -.10131846E+04 d E =-.223315E-02 trial-energy change: -0.002233 1 .order -0.002217 -0.002773 -0.001660 step: 0.6504(harm= 0.6504) dis= 0.03309 next Energy= -1013.185848 (dE=-0.346E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100383346431E+04 0.12861E-02 -0.15549E+00 1792 0.200E+00 0.375E-01 DAV: 2 -0.100383612553E+04 -0.26612E-02 -0.29594E-02 2112 0.267E-01 0.223E-01 DAV: 3 -0.100383594125E+04 0.18427E-03 -0.61358E-04 2176 0.492E-02 0.126E-01 DAV: 4 -0.100383593495E+04 0.63063E-05 -0.52809E-04 2112 0.442E-02 0.325E-02 DAV: 5 -0.100383594993E+04 -0.14978E-04 -0.10492E-04 2176 0.209E-02 0.184E-02 DAV: 6 -0.100383596558E+04 -0.15650E-04 -0.24342E-05 2016 0.839E-03 0.976E-03 DAV: 7 -0.100383597862E+04 -0.13041E-04 0.36042E-07 1504 0.380E-03 0.524E-03 DAV: 8 -0.100383599648E+04 -0.17864E-04 -0.11740E-06 1472 0.365E-03 0.225E-03 DAV: 9 -0.100383600406E+04 -0.75845E-05 0.16708E-06 1536 0.189E-03 636 F= -.10131858E+04 E0= -.10131858E+04 d E =-.343884E-02 curvature: -4.96 expect dE=-0.517E-01 dE for cont linesearch -0.940E-07 trial: gam= 0.78035 g(F)= 0.104E-01 g(S)= 0.000E+00 ort =-0.554E-04 (trialstep = 0.339E+00) search vector abs. value= 0.109E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100383730154E+04 -0.13051E-02 -0.83167E-01 1792 0.148E+00 0.294E-01 DAV: 2 -0.100383875494E+04 -0.14534E-02 -0.16332E-02 2080 0.201E-01 0.142E-01 DAV: 3 -0.100383865137E+04 0.10358E-03 -0.37080E-04 2176 0.390E-02 0.774E-02 DAV: 4 -0.100383864330E+04 0.80649E-05 -0.23672E-04 2112 0.300E-02 0.234E-02 DAV: 5 -0.100383865191E+04 -0.86027E-05 -0.42764E-05 2272 0.145E-02 637 F= -.10131884E+04 E0= -.10131884E+04 d E =-.260514E-02 trial-energy change: -0.002605 1 .order -0.002634 -0.003511 -0.001757 step: 0.6782(harm= 0.6782) dis= 0.02910 next Energy= -1013.189346 (dE=-0.351E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100383814723E+04 0.49607E-03 -0.83384E-01 1792 0.148E+00 0.297E-01 DAV: 2 -0.100383961605E+04 -0.14688E-02 -0.16423E-02 2080 0.202E-01 0.143E-01 DAV: 3 -0.100383951735E+04 0.98703E-04 -0.37021E-04 2208 0.393E-02 0.779E-02 DAV: 4 -0.100383951588E+04 0.14649E-05 -0.23565E-04 2112 0.303E-02 0.233E-02 DAV: 5 -0.100383952845E+04 -0.12570E-04 -0.44784E-05 2240 0.150E-02 0.119E-02 DAV: 6 -0.100383954031E+04 -0.11862E-04 -0.78038E-06 1568 0.588E-03 0.654E-03 DAV: 7 -0.100383955196E+04 -0.11644E-04 0.93695E-07 1472 0.297E-03 0.336E-03 DAV: 8 -0.100383956599E+04 -0.14034E-04 0.75568E-07 1408 0.308E-03 0.131E-03 DAV: 9 -0.100383957690E+04 -0.10908E-04 0.14457E-06 1472 0.229E-03 0.938E-04 DAV: 10 -0.100383958171E+04 -0.48136E-05 0.20873E-06 1536 0.111E-03 638 F= -.10131893E+04 E0= -.10131893E+04 d E =-.349247E-02 curvature: -3.57 expect dE=-0.399E-01 dE for cont linesearch -0.576E-06 trial: gam= 1.10379 g(F)= 0.112E-01 g(S)= 0.000E+00 ort =-0.133E-03 (trialstep = 0.309E+00) search vector abs. value= 0.144E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100384060476E+04 -0.10279E-02 -0.88756E-01 1792 0.153E+00 0.325E-01 DAV: 2 -0.100384219547E+04 -0.15907E-02 -0.17863E-02 2112 0.210E-01 0.183E-01 DAV: 3 -0.100384208938E+04 0.10609E-03 -0.42363E-04 2144 0.419E-02 0.964E-02 DAV: 4 -0.100384208471E+04 0.46783E-05 -0.27140E-04 2144 0.316E-02 0.267E-02 DAV: 5 -0.100384208843E+04 -0.37295E-05 -0.48211E-05 2144 0.156E-02 639 F= -.10131918E+04 E0= -.10131918E+04 d E =-.246687E-02 trial-energy change: -0.002467 1 .order -0.002506 -0.003399 -0.001612 step: 0.5868(harm= 0.5868) dis= 0.02966 next Energy= -1013.192556 (dE=-0.323E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100384155353E+04 0.53118E-03 -0.72084E-01 1792 0.138E+00 0.295E-01 DAV: 2 -0.100384286033E+04 -0.13068E-02 -0.14596E-02 2112 0.190E-01 0.165E-01 DAV: 3 -0.100384277697E+04 0.83364E-04 -0.34027E-04 2176 0.380E-02 0.871E-02 DAV: 4 -0.100384278014E+04 -0.31719E-05 -0.22041E-04 2112 0.288E-02 0.241E-02 DAV: 5 -0.100384278854E+04 -0.84041E-05 -0.41023E-05 2144 0.145E-02 640 F= -.10131925E+04 E0= -.10131925E+04 d E =-.313161E-02 curvature: -3.83 expect dE=-0.304E-01 dE for cont linesearch -0.623E-06 trial: gam= 0.68594 g(F)= 0.794E-02 g(S)= 0.000E+00 ort =-0.153E-03 (trialstep = 0.364E+00) search vector abs. value= 0.754E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100384333043E+04 -0.55029E-03 -0.65774E-01 1792 0.131E+00 0.262E-01 DAV: 2 -0.100384456466E+04 -0.12342E-02 -0.13753E-02 2112 0.183E-01 0.127E-01 DAV: 3 -0.100384447583E+04 0.88835E-04 -0.33063E-04 2176 0.382E-02 0.679E-02 DAV: 4 -0.100384447160E+04 0.42320E-05 -0.18242E-04 2112 0.279E-02 0.211E-02 DAV: 5 -0.100384448373E+04 -0.12137E-04 -0.39492E-05 2208 0.148E-02 0.101E-02 DAV: 6 -0.100384449442E+04 -0.10691E-04 -0.51456E-06 1504 0.537E-03 0.603E-03 DAV: 7 -0.100384450929E+04 -0.14863E-04 0.63131E-07 1536 0.358E-03 0.255E-03 DAV: 8 -0.100384452472E+04 -0.15433E-04 0.79113E-07 1504 0.358E-03 0.129E-03 DAV: 9 -0.100384454081E+04 -0.16094E-04 0.76483E-07 1536 0.346E-03 0.928E-04 DAV: 10 -0.100384454938E+04 -0.85630E-05 0.15614E-06 1504 0.179E-03 641 F= -.10131944E+04 E0= -.10131944E+04 d E =-.195921E-02 trial-energy change: -0.001959 1 .order -0.001936 -0.002854 -0.001018 step: 0.5661(harm= 0.5661) dis= 0.02062 next Energy= -1013.194673 (dE=-0.222E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100384437264E+04 0.16817E-03 -0.20195E-01 1856 0.727E-01 0.144E-01 DAV: 2 -0.100384474579E+04 -0.37315E-03 -0.41981E-03 2016 0.101E-01 0.698E-02 DAV: 3 -0.100384471678E+04 0.29019E-04 -0.99402E-05 2144 0.210E-02 0.375E-02 DAV: 4 -0.100384471283E+04 0.39482E-05 -0.55009E-05 2112 0.155E-02 642 F= -.10131947E+04 E0= -.10131947E+04 d E =-.223240E-02 curvature: -2.72 expect dE=-0.189E-01 dE for cont linesearch -0.325E-05 trial: gam= 0.85721 g(F)= 0.695E-02 g(S)= 0.000E+00 ort =-0.300E-03 (trialstep = 0.405E+00) search vector abs. value= 0.618E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100384484339E+04 -0.12661E-03 -0.63976E-01 1792 0.130E+00 0.321E-01 DAV: 2 -0.100384608915E+04 -0.12458E-02 -0.14015E-02 2112 0.184E-01 0.173E-01 DAV: 3 -0.100384600518E+04 0.83967E-04 -0.34602E-04 2176 0.381E-02 0.897E-02 DAV: 4 -0.100384601509E+04 -0.99103E-05 -0.22656E-04 2144 0.285E-02 0.248E-02 DAV: 5 -0.100384602107E+04 -0.59815E-05 -0.40376E-05 2144 0.144E-02 643 F= -.10131966E+04 E0= -.10131966E+04 d E =-.186505E-02 trial-energy change: -0.001865 1 .order -0.001831 -0.002709 -0.000953 step: 0.6243(harm= 0.6243) dis= 0.02097 next Energy= -1013.196778 (dE=-0.209E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100384559297E+04 0.42213E-03 -0.18814E-01 1856 0.707E-01 0.175E-01 DAV: 2 -0.100384596609E+04 -0.37313E-03 -0.41340E-03 2112 0.100E-01 0.929E-02 DAV: 3 -0.100384594437E+04 0.21721E-04 -0.96678E-05 2176 0.206E-02 0.481E-02 DAV: 4 -0.100384595398E+04 -0.96033E-05 -0.61805E-05 2112 0.155E-02 644 F= -.10131968E+04 E0= -.10131968E+04 d E =-.210016E-02 curvature: -2.88 expect dE=-0.158E-01 dE for cont linesearch -0.169E-04 trial: gam= 0.84758 g(F)= 0.547E-02 g(S)= 0.000E+00 ort =-0.602E-03 (trialstep = 0.449E+00) search vector abs. value= 0.489E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100384589533E+04 0.49043E-04 -0.62940E-01 1792 0.127E+00 0.236E-01 DAV: 2 -0.100384716277E+04 -0.12674E-02 -0.13754E-02 2112 0.179E-01 0.118E-01 DAV: 3 -0.100384710783E+04 0.54946E-04 -0.29046E-04 2176 0.347E-02 0.667E-02 DAV: 4 -0.100384711909E+04 -0.11259E-04 -0.19963E-04 2112 0.270E-02 0.235E-02 DAV: 5 -0.100384712720E+04 -0.81101E-05 -0.34571E-05 2176 0.140E-02 645 F= -.10131984E+04 E0= -.10131984E+04 d E =-.159374E-02 trial-energy change: -0.001594 1 .order -0.001539 -0.002226 -0.000853 step: 0.6553(harm= 0.7269) dis= 0.01916 next Energy= -1013.198584 (dE=-0.180E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100384690495E+04 0.21414E-03 -0.13325E-01 1856 0.586E-01 0.110E-01 DAV: 2 -0.100384717946E+04 -0.27452E-03 -0.29106E-03 2080 0.821E-02 0.538E-02 DAV: 3 -0.100384717186E+04 0.76041E-05 -0.57495E-05 2208 0.159E-02 646 F= -.10131986E+04 E0= -.10131986E+04 d E =-.183232E-02 curvature: -3.34 expect dE=-0.156E-01 dE for cont linesearch -0.141E-05 trial: gam= 0.69349 g(F)= 0.467E-02 g(S)= 0.000E+00 ort = 0.143E-03 (trialstep = 0.490E+00) search vector abs. value= 0.284E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100384741426E+04 -0.23480E-03 -0.57739E-01 1792 0.120E+00 0.308E-01 DAV: 2 -0.100384858030E+04 -0.11660E-02 -0.13191E-02 2112 0.173E-01 0.170E-01 DAV: 3 -0.100384850747E+04 0.72834E-04 -0.34537E-04 2176 0.369E-02 0.875E-02 DAV: 4 -0.100384851160E+04 -0.41292E-05 -0.17470E-04 2144 0.259E-02 0.221E-02 DAV: 5 -0.100384851861E+04 -0.70081E-05 -0.30185E-05 2176 0.121E-02 647 F= -.10132000E+04 E0= -.10132000E+04 d E =-.141809E-02 trial-energy change: -0.001418 1 .order -0.001356 -0.002337 -0.000375 step: 0.5667(harm= 0.5836) dis= 0.01166 next Energy= -1013.200068 (dE=-0.145E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100384851559E+04 -0.39920E-05 -0.14238E-02 2144 0.188E-01 0.489E-02 DAV: 2 -0.100384855056E+04 -0.34969E-04 -0.33928E-04 2144 0.275E-02 0.257E-02 DAV: 3 -0.100384855212E+04 -0.15604E-05 -0.38744E-06 1632 0.589E-03 648 F= -.10132001E+04 E0= -.10132001E+04 d E =-.146283E-02 curvature: -1.68 expect dE=-0.603E-02 dE for cont linesearch -0.833E-06 trial: gam= 0.85445 g(F)= 0.359E-02 g(S)= 0.000E+00 ort = 0.119E-03 (trialstep = 0.505E+00) search vector abs. value= 0.245E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100384864229E+04 -0.91733E-04 -0.53647E-01 1792 0.112E+00 0.201E-01 DAV: 2 -0.100384970705E+04 -0.10648E-02 -0.11393E-02 2080 0.154E-01 0.109E-01 DAV: 3 -0.100384966130E+04 0.45753E-04 -0.20490E-04 2176 0.286E-02 0.612E-02 DAV: 4 -0.100384966171E+04 -0.41586E-06 -0.12992E-04 2080 0.223E-02 0.173E-02 DAV: 5 -0.100384966561E+04 -0.38991E-05 -0.24553E-05 2048 0.111E-02 649 F= -.10132014E+04 E0= -.10132014E+04 d E =-.134582E-02 trial-energy change: -0.001346 1 .order -0.001337 -0.001865 -0.000809 step: 0.8926(harm= 0.8926) dis= 0.01676 next Energy= -1013.201731 (dE=-0.165E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100384917740E+04 0.48432E-03 -0.31552E-01 1792 0.861E-01 0.155E-01 DAV: 2 -0.100384981175E+04 -0.63436E-03 -0.67673E-03 2016 0.118E-01 0.825E-02 DAV: 3 -0.100384978496E+04 0.26793E-04 -0.11719E-04 2176 0.221E-02 0.465E-02 DAV: 4 -0.100384978580E+04 -0.84288E-06 -0.74312E-05 2048 0.173E-02 650 F= -.10132017E+04 E0= -.10132017E+04 d E =-.164449E-02 curvature: -2.96 expect dE=-0.183E-01 dE for cont linesearch -0.155E-04 trial: gam= 1.74190 g(F)= 0.616E-02 g(S)= 0.000E+00 ort =-0.358E-03 (trialstep = 0.180E+00) search vector abs. value= 0.793E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100385007502E+04 -0.29006E-03 -0.22500E-01 1792 0.708E-01 0.125E-01 DAV: 2 -0.100385051768E+04 -0.44266E-03 -0.46604E-03 2080 0.941E-02 0.658E-02 DAV: 3 -0.100385050076E+04 0.16921E-04 -0.67791E-05 2176 0.166E-02 0.380E-02 DAV: 4 -0.100385050462E+04 -0.38659E-05 -0.61772E-05 2112 0.154E-02 651 F= -.10132027E+04 E0= -.10132027E+04 d E =-.959883E-03 trial-energy change: -0.000960 1 .order -0.000864 -0.000997 -0.000730 step: 0.6711(harm= 0.6711) dis= 0.02214 next Energy= -1013.203586 (dE=-0.186E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100384790785E+04 0.25929E-02 -0.16686E+00 1792 0.193E+00 0.340E-01 DAV: 2 -0.100385119597E+04 -0.32881E-02 -0.34523E-02 2080 0.255E-01 0.178E-01 DAV: 3 -0.100385105519E+04 0.14078E-03 -0.50712E-04 2144 0.441E-02 0.103E-01 DAV: 4 -0.100385105131E+04 0.38749E-05 -0.45702E-04 2080 0.408E-02 0.284E-02 DAV: 5 -0.100385105790E+04 -0.65894E-05 -0.93025E-05 2272 0.200E-02 652 F= -.10132039E+04 E0= -.10132039E+04 d E =-.217220E-02 curvature: -4.80 expect dE=-0.261E-01 dE for cont linesearch -0.202E-04 trial: gam= 0.65978 g(F)= 0.544E-02 g(S)= 0.000E+00 ort = 0.577E-03 (trialstep = 0.278E+00) search vector abs. value= 0.407E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100385135939E+04 -0.30808E-03 -0.30254E-01 1792 0.845E-01 0.181E-01 DAV: 2 -0.100385198627E+04 -0.62688E-03 -0.68819E-03 2112 0.121E-01 0.934E-02 DAV: 3 -0.100385195570E+04 0.30579E-04 -0.14454E-04 2176 0.243E-02 0.505E-02 DAV: 4 -0.100385195949E+04 -0.37992E-05 -0.74213E-05 2080 0.166E-02 653 F= -.10132051E+04 E0= -.10132051E+04 d E =-.117938E-02 trial-energy change: -0.001179 1 .order -0.001117 -0.001621 -0.000614 step: 0.3899(harm= 0.4479) dis= 0.00904 next Energy= -1013.205206 (dE=-0.131E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100385197454E+04 -0.18840E-04 -0.48847E-02 1984 0.339E-01 0.751E-02 DAV: 2 -0.100385207585E+04 -0.10131E-03 -0.11132E-03 2112 0.487E-02 0.390E-02 DAV: 3 -0.100385207206E+04 0.37883E-05 -0.23027E-05 2112 0.106E-02 654 F= -.10132053E+04 E0= -.10132053E+04 d E =-.140324E-02 curvature: -1.38 expect dE=-0.294E-02 dE for cont linesearch -0.504E-04 ZBRENT: increasing intervall opt : 0.6130 next Energy= -1013.205355 (dE=-0.146E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100385150190E+04 0.57395E-03 -0.19343E-01 1856 0.675E-01 0.147E-01 DAV: 2 -0.100385187858E+04 -0.37667E-03 -0.42735E-03 2112 0.957E-02 0.778E-02 DAV: 3 -0.100385185547E+04 0.23105E-04 -0.99703E-05 2176 0.201E-02 0.414E-02 DAV: 4 -0.100385185392E+04 0.15523E-05 -0.47492E-05 2112 0.139E-02 655 F= -.10132053E+04 E0= -.10132053E+04 d E =-.140763E-02 curvature: -1.43 expect dE=-0.830E-02 dE for cont linesearch -0.841E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4881 next Energy= -1013.205363 (dE=-0.146E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100385193426E+04 -0.78794E-04 -0.60812E-02 1856 0.379E-01 0.786E-02 DAV: 2 -0.100385206091E+04 -0.12664E-03 -0.13643E-03 2112 0.538E-02 0.412E-02 DAV: 3 -0.100385205606E+04 0.48509E-05 -0.27326E-05 2080 0.106E-02 656 F= -.10132054E+04 E0= -.10132054E+04 d E =-.148517E-02 curvature: -1.01 expect dE=-0.343E-02 dE for cont linesearch -0.254E-05 trial: gam= 0.71086 g(F)= 0.339E-02 g(S)= 0.000E+00 ort = 0.320E-03 (trialstep = 0.320E+00) search vector abs. value= 0.244E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100385236771E+04 -0.30680E-03 -0.23308E-01 1792 0.735E-01 0.134E-01 DAV: 2 -0.100385284055E+04 -0.47284E-03 -0.51230E-03 2144 0.101E-01 0.643E-02 DAV: 3 -0.100385281771E+04 0.22840E-04 -0.84070E-05 2208 0.181E-02 0.364E-02 DAV: 4 -0.100385281507E+04 0.26322E-05 -0.56053E-05 2112 0.143E-02 657 F= -.10132063E+04 E0= -.10132063E+04 d E =-.930813E-03 trial-energy change: -0.000931 1 .order -0.000905 -0.001157 -0.000652 step: 0.7338(harm= 0.7338) dis= 0.01328 next Energy= -1013.206711 (dE=-0.133E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100385250366E+04 0.31405E-03 -0.38724E-01 1792 0.946E-01 0.178E-01 DAV: 2 -0.100385327079E+04 -0.76713E-03 -0.83852E-03 2112 0.130E-01 0.864E-02 DAV: 3 -0.100385323551E+04 0.35279E-04 -0.14898E-04 2176 0.241E-02 0.488E-02 DAV: 4 -0.100385323326E+04 0.22496E-05 -0.99800E-05 2112 0.192E-02 658 F= -.10132070E+04 E0= -.10132070E+04 d E =-.157072E-02 curvature: -2.48 expect dE=-0.887E-02 dE for cont linesearch -0.216E-04 trial: gam= 0.78820 g(F)= 0.358E-02 g(S)= 0.000E+00 ort = 0.461E-03 (trialstep = 0.403E+00) search vector abs. value= 0.195E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100385383604E+04 -0.60053E-03 -0.30338E-01 1792 0.852E-01 0.176E-01 DAV: 2 -0.100385446217E+04 -0.62613E-03 -0.69172E-03 2080 0.121E-01 0.923E-02 DAV: 3 -0.100385441807E+04 0.44101E-04 -0.13512E-04 2176 0.239E-02 0.519E-02 DAV: 4 -0.100385441420E+04 0.38744E-05 -0.97951E-05 2112 0.185E-02 659 F= -.10132081E+04 E0= -.10132081E+04 d E =-.111554E-02 trial-energy change: -0.001116 1 .order -0.001003 -0.001589 -0.000418 step: 0.4878(harm= 0.5468) dis= 0.00730 next Energy= -1013.208116 (dE=-0.116E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100385449220E+04 -0.74132E-04 -0.13657E-02 2016 0.181E-01 0.403E-02 DAV: 2 -0.100385452371E+04 -0.31506E-04 -0.32690E-04 2144 0.263E-02 0.213E-02 DAV: 3 -0.100385452334E+04 0.36335E-06 -0.39437E-06 1664 0.587E-03 660 F= -.10132082E+04 E0= -.10132082E+04 d E =-.121095E-02 curvature: -1.12 expect dE=-0.174E-02 dE for cont linesearch -0.364E-04 ZBRENT: increasing intervall opt : 0.6575 next Energy= -1013.208260 (dE=-0.130E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100385448848E+04 0.35224E-04 -0.53204E-02 1856 0.357E-01 0.746E-02 DAV: 2 -0.100385459504E+04 -0.10656E-03 -0.11833E-03 2112 0.500E-02 0.392E-02 DAV: 3 -0.100385458857E+04 0.64772E-05 -0.21504E-05 2080 0.965E-03 661 F= -.10132082E+04 E0= -.10132082E+04 d E =-.124874E-02 curvature: -2.89 expect dE=-0.948E-02 dE for cont linesearch -0.266E-04 trial: gam= 1.28479 g(F)= 0.328E-02 g(S)= 0.000E+00 ort =-0.424E-03 (trialstep = 0.257E+00) search vector abs. value= 0.343E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100385493175E+04 -0.33671E-03 -0.20698E-01 1792 0.708E-01 0.132E-01 DAV: 2 -0.100385533080E+04 -0.39905E-03 -0.43155E-03 2112 0.953E-02 0.687E-02 DAV: 3 -0.100385531284E+04 0.17955E-04 -0.74054E-05 2176 0.172E-02 0.385E-02 DAV: 4 -0.100385531342E+04 -0.58055E-06 -0.49799E-05 2112 0.139E-02 662 F= -.10132088E+04 E0= -.10132088E+04 d E =-.575577E-03 trial-energy change: -0.000576 1 .order -0.000517 -0.000705 -0.000330 step: 0.3563(harm= 0.4840) dis= 0.00724 next Energy= -1013.208847 (dE=-0.642E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100385544678E+04 -0.13394E-03 -0.30955E-02 1920 0.274E-01 0.525E-02 DAV: 2 -0.100385550997E+04 -0.63186E-04 -0.67343E-04 2112 0.377E-02 0.272E-02 DAV: 3 -0.100385550804E+04 0.19256E-05 -0.87865E-06 1792 0.723E-03 663 F= -.10132089E+04 E0= -.10132089E+04 d E =-.712993E-03 curvature: -2.07 expect dE=-0.657E-02 dE for cont linesearch -0.750E-04 ZBRENT: increasing intervall opt : 0.5540 next Energy= -1013.209105 (dE=-0.901E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100385553591E+04 -0.25945E-04 -0.12185E-01 1856 0.543E-01 0.101E-01 DAV: 2 -0.100385576968E+04 -0.23377E-03 -0.25380E-03 2080 0.731E-02 0.528E-02 DAV: 3 -0.100385575929E+04 0.10391E-04 -0.42727E-05 2176 0.132E-02 0.297E-02 DAV: 4 -0.100385575970E+04 -0.40919E-06 -0.28281E-05 2048 0.109E-02 664 F= -.10132091E+04 E0= -.10132091E+04 d E =-.850464E-03 curvature: -5.18 expect dE=-0.234E-01 dE for cont linesearch -0.228E-07 trial: gam= 0.78064 g(F)= 0.452E-02 g(S)= 0.000E+00 ort = 0.123E-04 (trialstep = 0.317E+00) search vector abs. value= 0.255E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100385642818E+04 -0.66890E-03 -0.25767E-01 1792 0.799E-01 0.155E-01 DAV: 2 -0.100385695368E+04 -0.52549E-03 -0.58096E-03 2048 0.113E-01 0.817E-02 DAV: 3 -0.100385692351E+04 0.30171E-04 -0.11426E-04 2176 0.214E-02 0.451E-02 DAV: 4 -0.100385692087E+04 0.26365E-05 -0.65348E-05 2080 0.161E-02 665 F= -.10132102E+04 E0= -.10132102E+04 d E =-.111129E-02 trial-energy change: -0.001111 1 .order -0.001039 -0.001433 -0.000645 step: 0.4608(harm= 0.5758) dis= 0.00735 next Energy= -1013.210320 (dE=-0.126E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100385710297E+04 -0.17947E-03 -0.53529E-02 1984 0.364E-01 0.736E-02 DAV: 2 -0.100385721222E+04 -0.10924E-03 -0.12108E-03 2112 0.517E-02 0.387E-02 DAV: 3 -0.100385720665E+04 0.55648E-05 -0.22886E-05 2048 0.104E-02 666 F= -.10132104E+04 E0= -.10132104E+04 d E =-.137446E-02 curvature: -1.30 expect dE=-0.275E-02 dE for cont linesearch -0.731E-04 ZBRENT: increasing intervall opt : 0.7491 next Energy= -1013.210532 (dE=-0.148E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100385691770E+04 0.29452E-03 -0.21166E-01 1856 0.724E-01 0.143E-01 DAV: 2 -0.100385733437E+04 -0.41667E-03 -0.46517E-03 2080 0.102E-01 0.763E-02 DAV: 3 -0.100385730956E+04 0.24804E-04 -0.96392E-05 2176 0.195E-02 0.415E-02 DAV: 4 -0.100385730714E+04 0.24249E-05 -0.51346E-05 2080 0.147E-02 667 F= -.10132105E+04 E0= -.10132105E+04 d E =-.142988E-02 curvature: -1.82 expect dE=-0.106E-01 dE for cont linesearch -0.915E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6090 next Energy= -1013.210564 (dE=-0.151E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100385724001E+04 0.69553E-04 -0.50080E-02 1856 0.353E-01 0.654E-02 DAV: 2 -0.100385734484E+04 -0.10483E-03 -0.11207E-03 2112 0.498E-02 0.350E-02 DAV: 3 -0.100385734054E+04 0.42985E-05 -0.18242E-05 1952 0.884E-03 668 F= -.10132105E+04 E0= -.10132105E+04 d E =-.148516E-02 curvature: -1.58 expect dE=-0.564E-02 dE for cont linesearch -0.288E-05 trial: gam= 0.88581 g(F)= 0.358E-02 g(S)= 0.000E+00 ort = 0.216E-03 (trialstep = 0.375E+00) search vector abs. value= 0.239E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100385781108E+04 -0.46624E-03 -0.34038E-01 1792 0.896E-01 0.176E-01 DAV: 2 -0.100385850019E+04 -0.68911E-03 -0.76253E-03 2112 0.125E-01 0.962E-02 DAV: 3 -0.100385845494E+04 0.45249E-04 -0.14531E-04 2176 0.238E-02 0.546E-02 DAV: 4 -0.100385844575E+04 0.91881E-05 -0.10009E-04 2112 0.195E-02 0.147E-02 DAV: 5 -0.100385844654E+04 -0.78857E-06 -0.19731E-05 2112 0.996E-03 669 F= -.10132115E+04 E0= -.10132115E+04 d E =-.984813E-03 trial-energy change: -0.000985 1 .order -0.001004 -0.001414 -0.000594 step: 0.6472(harm= 0.6472) dis= 0.00930 next Energy= -1013.211760 (dE=-0.122E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100385841486E+04 0.30897E-04 -0.17807E-01 1856 0.648E-01 0.131E-01 DAV: 2 -0.100385877251E+04 -0.35765E-03 -0.39590E-03 2080 0.903E-02 0.705E-02 DAV: 3 -0.100385874977E+04 0.22735E-04 -0.74455E-05 2176 0.175E-02 0.395E-02 DAV: 4 -0.100385874612E+04 0.36482E-05 -0.49634E-05 2048 0.146E-02 670 F= -.10132117E+04 E0= -.10132117E+04 d E =-.119656E-02 curvature: -2.06 expect dE=-0.860E-02 dE for cont linesearch -0.375E-05 trial: gam= 1.20033 g(F)= 0.418E-02 g(S)= 0.000E+00 ort =-0.209E-03 (trialstep = 0.269E+00) search vector abs. value= 0.382E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100385946131E+04 -0.71154E-03 -0.25877E-01 1792 0.780E-01 0.135E-01 DAV: 2 -0.100385997759E+04 -0.51628E-03 -0.55531E-03 2016 0.106E-01 0.681E-02 DAV: 3 -0.100385995408E+04 0.23505E-04 -0.91611E-05 2176 0.195E-02 0.390E-02 DAV: 4 -0.100385995419E+04 -0.10202E-06 -0.70716E-05 2112 0.162E-02 671 F= -.10132126E+04 E0= -.10132126E+04 d E =-.904057E-03 trial-energy change: -0.000904 1 .order -0.000808 -0.001059 -0.000557 step: 0.3831(harm= 0.5685) dis= 0.00715 next Energy= -1013.212765 (dE=-0.103E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386022955E+04 -0.27546E-03 -0.46319E-02 1920 0.330E-01 0.598E-02 DAV: 2 -0.100386032396E+04 -0.94411E-04 -0.10102E-03 2112 0.455E-02 0.305E-02 DAV: 3 -0.100386032011E+04 0.38433E-05 -0.15282E-05 1920 0.902E-03 672 F= -.10132129E+04 E0= -.10132129E+04 d E =-.114157E-02 curvature: -1.70 expect dE=-0.373E-02 dE for cont linesearch -0.116E-03 ZBRENT: increasing intervall opt : 0.6105 next Energy= -1013.213143 (dE=-0.141E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386046405E+04 -0.14009E-03 -0.18268E-01 1792 0.655E-01 0.115E-01 DAV: 2 -0.100386081504E+04 -0.35098E-03 -0.38128E-03 2048 0.884E-02 0.582E-02 DAV: 3 -0.100386079954E+04 0.15498E-04 -0.66071E-05 2144 0.160E-02 0.331E-02 DAV: 4 -0.100386079894E+04 0.60146E-06 -0.45722E-05 2016 0.133E-02 673 F= -.10132131E+04 E0= -.10132131E+04 d E =-.136336E-02 curvature: -3.87 expect dE=-0.132E-01 dE for cont linesearch -0.206E-06 trial: gam= 0.69380 g(F)= 0.342E-02 g(S)= 0.000E+00 ort =-0.451E-04 (trialstep = 0.338E+00) search vector abs. value= 0.217E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386142796E+04 -0.62843E-03 -0.25026E-01 1856 0.774E-01 0.174E-01 DAV: 2 -0.100386194412E+04 -0.51616E-03 -0.57433E-03 2112 0.111E-01 0.921E-02 DAV: 3 -0.100386190990E+04 0.34219E-04 -0.12556E-04 2176 0.232E-02 0.501E-02 DAV: 4 -0.100386190603E+04 0.38717E-05 -0.72403E-05 2112 0.169E-02 674 F= -.10132139E+04 E0= -.10132139E+04 d E =-.829563E-03 trial-energy change: -0.000830 1 .order -0.000749 -0.001146 -0.000352 step: 0.4225(harm= 0.4874) dis= 0.00579 next Energy= -1013.213975 (dE=-0.875E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386203287E+04 -0.12297E-03 -0.15986E-02 2144 0.196E-01 0.463E-02 DAV: 2 -0.100386206707E+04 -0.34199E-04 -0.37664E-04 2112 0.284E-02 0.244E-02 DAV: 3 -0.100386206508E+04 0.19872E-05 -0.57298E-06 1696 0.657E-03 675 F= -.10132140E+04 E0= -.10132140E+04 d E =-.918882E-03 curvature: -1.27 expect dE=-0.186E-02 dE for cont linesearch -0.345E-04 ZBRENT: increasing intervall opt : 0.5923 next Energy= -1013.214103 (dE=-0.100E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386212055E+04 -0.53482E-04 -0.62680E-02 1952 0.387E-01 0.884E-02 DAV: 2 -0.100386224473E+04 -0.12419E-03 -0.14052E-03 2112 0.550E-02 0.470E-02 DAV: 3 -0.100386223615E+04 0.85847E-05 -0.29720E-05 2080 0.116E-02 676 F= -.10132141E+04 E0= -.10132141E+04 d E =-.950562E-03 curvature: -3.09 expect dE=-0.887E-02 dE for cont linesearch -0.269E-04 trial: gam= 1.03088 g(F)= 0.287E-02 g(S)= 0.000E+00 ort =-0.435E-03 (trialstep = 0.337E+00) search vector abs. value= 0.251E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386244264E+04 -0.19790E-03 -0.27898E-01 1792 0.798E-01 0.156E-01 DAV: 2 -0.100386297561E+04 -0.53297E-03 -0.58979E-03 2112 0.108E-01 0.823E-02 DAV: 3 -0.100386294922E+04 0.26387E-04 -0.11267E-04 2176 0.201E-02 0.462E-02 DAV: 4 -0.100386294787E+04 0.13450E-05 -0.78400E-05 2048 0.165E-02 677 F= -.10132147E+04 E0= -.10132147E+04 d E =-.627280E-03 trial-energy change: -0.000627 1 .order -0.000551 -0.000815 -0.000287 step: 0.4244(harm= 0.5198) dis= 0.00650 next Energy= -1013.214716 (dE=-0.666E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386302714E+04 -0.77917E-04 -0.19206E-02 1984 0.209E-01 0.436E-02 DAV: 2 -0.100386306676E+04 -0.39628E-04 -0.43218E-04 2112 0.294E-02 0.222E-02 DAV: 3 -0.100386306584E+04 0.92557E-06 -0.57964E-06 1792 0.600E-03 678 F= -.10132148E+04 E0= -.10132148E+04 d E =-.723343E-03 curvature: -1.96 expect dE=-0.503E-02 dE for cont linesearch -0.679E-04 ZBRENT: increasing intervall opt : 0.5995 next Energy= -1013.214951 (dE=-0.901E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386308315E+04 -0.16383E-04 -0.75099E-02 1792 0.414E-01 0.810E-02 DAV: 2 -0.100386322568E+04 -0.14253E-03 -0.15854E-03 2112 0.561E-02 0.425E-02 DAV: 3 -0.100386321936E+04 0.63214E-05 -0.29168E-05 2176 0.104E-02 679 F= -.10132149E+04 E0= -.10132149E+04 d E =-.833113E-03 curvature: -5.12 expect dE=-0.181E-01 dE for cont linesearch -0.853E-05 trial: gam= 0.77589 g(F)= 0.355E-02 g(S)= 0.000E+00 ort = 0.205E-03 (trialstep = 0.389E+00) search vector abs. value= 0.190E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386353630E+04 -0.31061E-03 -0.26555E-01 1792 0.803E-01 0.187E-01 DAV: 2 -0.100386407148E+04 -0.53518E-03 -0.60526E-03 2112 0.115E-01 0.954E-02 DAV: 3 -0.100386403171E+04 0.39769E-04 -0.14382E-04 2176 0.243E-02 0.506E-02 DAV: 4 -0.100386402586E+04 0.58549E-05 -0.73948E-05 2112 0.178E-02 680 F= -.10132158E+04 E0= -.10132158E+04 d E =-.936748E-03 trial-energy change: -0.000937 1 .order -0.000878 -0.001443 -0.000312 step: 0.4676(harm= 0.4970) dis= 0.00639 next Energy= -1013.215852 (dE=-0.969E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386403705E+04 -0.53422E-05 -0.10860E-02 2144 0.162E-01 0.407E-02 DAV: 2 -0.100386406021E+04 -0.23157E-04 -0.26378E-04 2080 0.241E-02 0.216E-02 DAV: 3 -0.100386405853E+04 0.16779E-05 -0.38091E-06 1664 0.593E-03 681 F= -.10132159E+04 E0= -.10132159E+04 d E =-.995509E-03 curvature: -1.18 expect dE=-0.159E-02 dE for cont linesearch -0.145E-04 ZBRENT: increasing intervall opt : 0.6239 next Energy= -1013.215905 (dE=-0.102E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386391362E+04 0.14659E-03 -0.42656E-02 1920 0.322E-01 0.764E-02 DAV: 2 -0.100386399792E+04 -0.84293E-04 -0.97153E-04 2080 0.461E-02 0.395E-02 DAV: 3 -0.100386399125E+04 0.66646E-05 -0.20791E-05 2016 0.996E-03 682 F= -.10132159E+04 E0= -.10132159E+04 d E =-.980344E-03 curvature: -2.10 expect dE=-0.600E-02 dE for cont linesearch -0.545E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.5314 next Energy= -1013.215895 (dE=-0.101E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386402036E+04 -0.22439E-04 -0.15362E-02 1952 0.194E-01 0.420E-02 DAV: 2 -0.100386405688E+04 -0.36524E-04 -0.37935E-04 2112 0.285E-02 0.207E-02 DAV: 3 -0.100386405538E+04 0.15008E-05 -0.49795E-06 1728 0.584E-03 683 F= -.10132159E+04 E0= -.10132159E+04 d E =-.101365E-02 curvature: -0.60 expect dE=-0.114E-02 dE for cont linesearch -0.185E-08 trial: gam= 0.72069 g(F)= 0.191E-02 g(S)= 0.000E+00 ort = 0.766E-05 (trialstep = 0.418E+00) search vector abs. value= 0.118E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386406947E+04 -0.12588E-04 -0.20854E-01 1792 0.694E-01 0.162E-01 DAV: 2 -0.100386448418E+04 -0.41471E-03 -0.46883E-03 2112 0.974E-02 0.960E-02 DAV: 3 -0.100386445230E+04 0.31878E-04 -0.95726E-05 2112 0.193E-02 0.513E-02 DAV: 4 -0.100386444704E+04 0.52606E-05 -0.62992E-05 2112 0.142E-02 684 F= -.10132164E+04 E0= -.10132164E+04 d E =-.522611E-03 trial-energy change: -0.000523 1 .order -0.000492 -0.000800 -0.000183 step: 0.5417(harm= 0.5417) dis= 0.00567 next Energy= -1013.216416 (dE=-0.519E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386442858E+04 0.23719E-04 -0.18503E-02 2048 0.206E-01 0.525E-02 DAV: 2 -0.100386446555E+04 -0.36961E-04 -0.42733E-04 2176 0.295E-02 0.309E-02 DAV: 3 -0.100386446269E+04 0.28517E-05 -0.61829E-06 1728 0.613E-03 685 F= -.10132165E+04 E0= -.10132165E+04 d E =-.577056E-03 curvature: -1.66 expect dE=-0.281E-02 dE for cont linesearch -0.901E-05 trial: gam= 0.64970 g(F)= 0.169E-02 g(S)= 0.000E+00 ort = 0.252E-03 (trialstep = 0.443E+00) search vector abs. value= 0.698E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386469116E+04 -0.22562E-03 -0.15944E-01 1920 0.623E-01 0.128E-01 DAV: 2 -0.100386500683E+04 -0.31567E-03 -0.35807E-03 2176 0.885E-02 0.565E-02 DAV: 3 -0.100386498455E+04 0.22281E-04 -0.81349E-05 2176 0.181E-02 0.301E-02 DAV: 4 -0.100386498094E+04 0.36152E-05 -0.36537E-05 2112 0.123E-02 686 F= -.10132170E+04 E0= -.10132170E+04 d E =-.532969E-03 trial-energy change: -0.000533 1 .order -0.000497 -0.000819 -0.000175 step: 0.5629(harm= 0.5629) dis= 0.00430 next Energy= -1013.216995 (dE=-0.521E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386499485E+04 -0.10295E-04 -0.11895E-02 2080 0.170E-01 0.370E-02 DAV: 2 -0.100386501886E+04 -0.24012E-04 -0.26991E-04 2144 0.244E-02 0.166E-02 DAV: 3 -0.100386501757E+04 0.12864E-05 -0.36755E-06 1568 0.551E-03 687 F= -.10132170E+04 E0= -.10132170E+04 d E =-.573601E-03 curvature: -1.06 expect dE=-0.134E-02 dE for cont linesearch -0.358E-05 trial: gam= 0.82703 g(F)= 0.126E-02 g(S)= 0.000E+00 ort = 0.153E-03 (trialstep = 0.467E+00) search vector abs. value= 0.629E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386519433E+04 -0.17547E-03 -0.15176E-01 1856 0.601E-01 0.146E-01 DAV: 2 -0.100386549054E+04 -0.29621E-03 -0.33207E-03 2080 0.835E-02 0.792E-02 DAV: 3 -0.100386547063E+04 0.19908E-04 -0.71764E-05 2144 0.174E-02 0.402E-02 DAV: 4 -0.100386547041E+04 0.22080E-06 -0.41129E-05 2112 0.122E-02 688 F= -.10132175E+04 E0= -.10132175E+04 d E =-.459687E-03 trial-energy change: -0.000460 1 .order -0.000422 -0.000646 -0.000198 step: 0.6724(harm= 0.6724) dis= 0.00484 next Energy= -1013.217514 (dE=-0.466E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386549271E+04 -0.22077E-04 -0.29891E-02 1984 0.266E-01 0.682E-02 DAV: 2 -0.100386555340E+04 -0.60688E-04 -0.67332E-04 2112 0.376E-02 0.353E-02 DAV: 3 -0.100386554940E+04 0.40003E-05 -0.12121E-05 1888 0.824E-03 689 F= -.10132176E+04 E0= -.10132176E+04 d E =-.541752E-03 curvature: -1.53 expect dE=-0.195E-02 dE for cont linesearch -0.973E-05 trial: gam= 0.94584 g(F)= 0.128E-02 g(S)= 0.000E+00 ort = 0.200E-03 (trialstep = 0.438E+00) search vector abs. value= 0.728E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386564207E+04 -0.88676E-04 -0.15237E-01 1856 0.601E-01 0.112E-01 DAV: 2 -0.100386593924E+04 -0.29717E-03 -0.32746E-03 2112 0.823E-02 0.511E-02 DAV: 3 -0.100386592069E+04 0.18546E-04 -0.61567E-05 2176 0.159E-02 0.281E-02 DAV: 4 -0.100386591774E+04 0.29508E-05 -0.34921E-05 2112 0.118E-02 690 F= -.10132180E+04 E0= -.10132180E+04 d E =-.456695E-03 trial-energy change: -0.000457 1 .order -0.000423 -0.000644 -0.000201 step: 0.6377(harm= 0.6377) dis= 0.00461 next Energy= -1013.218058 (dE=-0.468E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386589385E+04 0.26840E-04 -0.31794E-02 2016 0.274E-01 0.524E-02 DAV: 2 -0.100386595663E+04 -0.62772E-04 -0.69409E-04 2080 0.379E-02 0.240E-02 DAV: 3 -0.100386595256E+04 0.40652E-05 -0.10546E-05 1824 0.775E-03 691 F= -.10132181E+04 E0= -.10132181E+04 d E =-.531680E-03 curvature: -1.58 expect dE=-0.211E-02 dE for cont linesearch -0.527E-05 trial: gam= 1.12413 g(F)= 0.134E-02 g(S)= 0.000E+00 ort = 0.156E-03 (trialstep = 0.320E+00) search vector abs. value= 0.109E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386605353E+04 -0.96900E-04 -0.11965E-01 1888 0.535E-01 0.104E-01 DAV: 2 -0.100386628167E+04 -0.22815E-03 -0.25244E-03 2016 0.726E-02 0.584E-02 DAV: 3 -0.100386626991E+04 0.11762E-04 -0.46600E-05 2176 0.134E-02 0.319E-02 DAV: 4 -0.100386626992E+04 -0.13228E-07 -0.29678E-05 2048 0.107E-02 692 F= -.10132185E+04 E0= -.10132185E+04 d E =-.408863E-03 trial-energy change: -0.000409 1 .order -0.000382 -0.000484 -0.000280 step: 0.7579(harm= 0.7579) dis= 0.00697 next Energy= -1013.218695 (dE=-0.573E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386600091E+04 0.26900E-03 -0.22634E-01 1792 0.735E-01 0.144E-01 DAV: 2 -0.100386644617E+04 -0.44525E-03 -0.48932E-03 2112 0.101E-01 0.808E-02 DAV: 3 -0.100386642177E+04 0.24394E-04 -0.87728E-05 2176 0.187E-02 0.441E-02 DAV: 4 -0.100386642054E+04 0.12308E-05 -0.61589E-05 2144 0.149E-02 693 F= -.10132188E+04 E0= -.10132188E+04 d E =-.685268E-03 curvature: -2.73 expect dE=-0.490E-02 dE for cont linesearch -0.278E-07 trial: gam= 1.27518 g(F)= 0.180E-02 g(S)= 0.000E+00 ort = 0.105E-04 (trialstep = 0.227E+00) search vector abs. value= 0.195E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386663103E+04 -0.20926E-03 -0.10630E-01 1856 0.502E-01 0.893E-02 DAV: 2 -0.100386684190E+04 -0.21086E-03 -0.23036E-03 2080 0.690E-02 0.447E-02 DAV: 3 -0.100386683224E+04 0.96545E-05 -0.38494E-05 2080 0.127E-02 694 F= -.10132192E+04 E0= -.10132192E+04 d E =-.397900E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000398 1 .order -0.000360 -0.000411 -0.000309 step: 0.9086(harm= 0.9174) dis= 0.01139 next Energy= -1013.219637 (dE=-0.830E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386548458E+04 0.13573E-02 -0.94884E-01 1792 0.150E+00 0.265E-01 DAV: 2 -0.100386731226E+04 -0.18277E-02 -0.20015E-02 2112 0.203E-01 0.133E-01 DAV: 3 -0.100386722231E+04 0.89951E-04 -0.36418E-04 2144 0.367E-02 0.740E-02 DAV: 4 -0.100386720743E+04 0.14881E-04 -0.21886E-04 2112 0.277E-02 0.241E-02 DAV: 5 -0.100386720940E+04 -0.19712E-05 -0.39880E-05 2208 0.140E-02 695 F= -.10132195E+04 E0= -.10132195E+04 d E =-.734257E-03 curvature: -4.95 expect dE=-0.224E-01 dE for cont linesearch -0.510E-04 ZBRENT: interpolating opt : 0.7397 next Energy= -1013.219579 (dE=-0.772E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386713156E+04 0.75868E-04 -0.58662E-02 1856 0.373E-01 0.634E-02 DAV: 2 -0.100386724557E+04 -0.11401E-03 -0.12436E-03 2112 0.508E-02 0.331E-02 DAV: 3 -0.100386724027E+04 0.53050E-05 -0.21147E-05 2080 0.928E-03 696 F= -.10132196E+04 E0= -.10132196E+04 d E =-.775151E-03 curvature: -3.68 expect dE=-0.105E-01 dE for cont linesearch -0.242E-05 trial: gam= 1.78659 g(F)= 0.286E-02 g(S)= 0.000E+00 ort = 0.113E-03 (trialstep = 0.981E-01) search vector abs. value= 0.656E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386740928E+04 -0.16370E-03 -0.69156E-02 1792 0.401E-01 0.576E-02 DAV: 2 -0.100386755127E+04 -0.14200E-03 -0.14906E-03 2112 0.539E-02 0.293E-02 DAV: 3 -0.100386754514E+04 0.61288E-05 -0.16480E-05 2048 0.837E-03 697 F= -.10132199E+04 E0= -.10132199E+04 d E =-.272111E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000272 1 .order -0.000268 -0.000301 -0.000236 step: 0.3926(harm= 0.4530) dis= 0.00915 next Energy= -1013.220276 (dE=-0.694E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386710051E+04 0.45077E-03 -0.61255E-01 1792 0.119E+00 0.181E-01 DAV: 2 -0.100386826049E+04 -0.11600E-02 -0.12422E-02 2048 0.156E-01 0.917E-02 DAV: 3 -0.100386821135E+04 0.49135E-04 -0.18277E-04 2176 0.250E-02 0.546E-02 DAV: 4 -0.100386820415E+04 0.71964E-05 -0.15633E-04 2080 0.237E-02 0.162E-02 DAV: 5 -0.100386820485E+04 -0.69384E-06 -0.27500E-05 2144 0.108E-02 698 F= -.10132204E+04 E0= -.10132204E+04 d E =-.834666E-03 curvature: -4.71 expect dE=-0.125E-01 dE for cont linesearch -0.121E-03 ZBRENT: increasing intervall opt : 0.9814 next Energy= -1013.220532 (dE=-0.950E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386388932E+04 0.43148E-02 -0.24625E+00 1792 0.239E+00 0.359E-01 DAV: 2 -0.100386867650E+04 -0.47872E-02 -0.50817E-02 2112 0.316E-01 0.182E-01 DAV: 3 -0.100386846610E+04 0.21041E-03 -0.71059E-04 2112 0.500E-02 0.109E-01 DAV: 4 -0.100386842829E+04 0.37803E-04 -0.65422E-04 2144 0.479E-02 0.324E-02 DAV: 5 -0.100386843009E+04 -0.17982E-05 -0.12347E-04 2208 0.222E-02 0.173E-02 DAV: 6 -0.100386843404E+04 -0.39466E-05 -0.24982E-05 2016 0.865E-03 699 F= -.10132205E+04 E0= -.10132205E+04 d E =-.874678E-03 curvature: -4.50 expect dE=-0.346E-01 dE for cont linesearch -0.874E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7076 next Energy= -1013.220611 (dE=-0.103E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386752992E+04 0.90017E-03 -0.53159E-01 1792 0.111E+00 0.164E-01 DAV: 2 -0.100386856008E+04 -0.10302E-02 -0.10995E-02 2016 0.147E-01 0.851E-02 DAV: 3 -0.100386851477E+04 0.45305E-04 -0.15601E-04 2144 0.234E-02 0.513E-02 DAV: 4 -0.100386851001E+04 0.47661E-05 -0.14868E-04 2080 0.227E-02 0.155E-02 DAV: 5 -0.100386851102E+04 -0.10119E-05 -0.25192E-05 2176 0.103E-02 700 F= -.10132206E+04 E0= -.10132206E+04 d E =-.103879E-02 curvature: -7.96 expect dE=-0.366E-01 dE for cont linesearch -0.339E-07 trial: gam= 1.11787 g(F)= 0.460E-02 g(S)= 0.000E+00 ort =-0.167E-04 (trialstep = 0.167E+00) search vector abs. value= 0.866E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386869415E+04 -0.18415E-03 -0.25332E-01 1792 0.773E-01 0.124E-01 DAV: 2 -0.100386918681E+04 -0.49266E-03 -0.52770E-03 2112 0.103E-01 0.662E-02 DAV: 3 -0.100386916093E+04 0.25878E-04 -0.77645E-05 2176 0.173E-02 0.384E-02 DAV: 4 -0.100386915678E+04 0.41478E-05 -0.62384E-05 2176 0.149E-02 701 F= -.10132213E+04 E0= -.10132213E+04 d E =-.637473E-03 trial-energy change: -0.000637 1 .order -0.000585 -0.000765 -0.000405 step: 0.2482(harm= 0.3545) dis= 0.00688 next Energy= -1013.221363 (dE=-0.742E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386926564E+04 -0.10471E-03 -0.60754E-02 1920 0.378E-01 0.645E-02 DAV: 2 -0.100386938635E+04 -0.12070E-03 -0.12954E-03 2112 0.512E-02 0.337E-02 DAV: 3 -0.100386938064E+04 0.57045E-05 -0.17458E-05 1920 0.917E-03 702 F= -.10132215E+04 E0= -.10132215E+04 d E =-.857484E-03 curvature: -2.27 expect dE=-0.449E-02 dE for cont linesearch -0.134E-03 ZBRENT: increasing intervall opt : 0.4110 next Energy= -1013.221819 (dE=-0.120E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386922457E+04 0.16177E-03 -0.23955E-01 1792 0.752E-01 0.125E-01 DAV: 2 -0.100386968290E+04 -0.45833E-03 -0.49297E-03 2080 0.100E-01 0.656E-02 DAV: 3 -0.100386966183E+04 0.21074E-04 -0.75376E-05 2112 0.169E-02 0.377E-02 DAV: 4 -0.100386965999E+04 0.18346E-05 -0.58216E-05 2144 0.146E-02 703 F= -.10132218E+04 E0= -.10132218E+04 d E =-.112954E-02 curvature: -5.77 expect dE=-0.128E-01 dE for cont linesearch -0.744E-05 trial: gam= 0.29772 g(F)= 0.222E-02 g(S)= 0.000E+00 ort = 0.334E-03 (trialstep = 0.216E+00) search vector abs. value= 0.101E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386997162E+04 -0.30979E-03 -0.51748E-02 1920 0.359E-01 0.791E-02 DAV: 2 -0.100387007895E+04 -0.10733E-03 -0.12276E-03 2112 0.526E-02 0.387E-02 DAV: 3 -0.100387007107E+04 0.78817E-05 -0.29422E-05 2176 0.117E-02 704 F= -.10132222E+04 E0= -.10132222E+04 d E =-.431960E-03 trial-energy change: -0.000432 1 .order -0.000408 -0.000499 -0.000316 step: 0.5864(harm= 0.5864) dis= 0.00536 next Energy= -1013.222429 (dE=-0.679E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387000453E+04 0.74423E-04 -0.15110E-01 1792 0.613E-01 0.137E-01 DAV: 2 -0.100387030051E+04 -0.29598E-03 -0.34507E-03 2112 0.885E-02 0.683E-02 DAV: 3 -0.100387027484E+04 0.25669E-04 -0.90991E-05 2208 0.195E-02 0.349E-02 DAV: 4 -0.100387027075E+04 0.40897E-05 -0.39648E-05 2080 0.123E-02 705 F= -.10132224E+04 E0= -.10132224E+04 d E =-.667297E-03 curvature: -1.28 expect dE=-0.261E-02 dE for cont linesearch -0.147E-04 trial: gam= 1.18092 g(F)= 0.205E-02 g(S)= 0.000E+00 ort =-0.341E-03 (trialstep = 0.191E+00) search vector abs. value= 0.153E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387050158E+04 -0.22674E-03 -0.62341E-02 1920 0.387E-01 0.737E-02 DAV: 2 -0.100387062000E+04 -0.11843E-03 -0.13365E-03 2080 0.530E-02 0.374E-02 DAV: 3 -0.100387061318E+04 0.68214E-05 -0.22912E-05 2112 0.963E-03 706 F= -.10132227E+04 E0= -.10132227E+04 d E =-.303678E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000304 1 .order -0.000287 -0.000314 -0.000260 step: 0.7638(harm= 1.1190) dis= 0.00871 next Energy= -1013.223337 (dE=-0.919E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387016877E+04 0.45123E-03 -0.55749E-01 1792 0.116E+00 0.216E-01 DAV: 2 -0.100387119891E+04 -0.10301E-02 -0.11654E-02 2048 0.157E-01 0.111E-01 DAV: 3 -0.100387113857E+04 0.60347E-04 -0.22744E-04 2240 0.277E-02 0.637E-02 DAV: 4 -0.100387112788E+04 0.10683E-04 -0.17049E-04 2112 0.242E-02 0.197E-02 DAV: 5 -0.100387112895E+04 -0.10655E-05 -0.27412E-05 2112 0.114E-02 707 F= -.10132231E+04 E0= -.10132231E+04 d E =-.704063E-03 curvature: -4.45 expect dE=-0.133E-01 dE for cont linesearch -0.429E-06 trial: gam= 0.88490 g(F)= 0.298E-02 g(S)= 0.000E+00 ort = 0.384E-04 (trialstep = 0.306E+00) search vector abs. value= 0.150E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387168510E+04 -0.55722E-03 -0.16494E-01 1792 0.641E-01 0.144E-01 DAV: 2 -0.100387203188E+04 -0.34678E-03 -0.38812E-03 2112 0.921E-02 0.628E-02 DAV: 3 -0.100387200641E+04 0.25478E-04 -0.84375E-05 2176 0.191E-02 0.333E-02 DAV: 4 -0.100387200318E+04 0.32207E-05 -0.41056E-05 2144 0.123E-02 708 F= -.10132238E+04 E0= -.10132238E+04 d E =-.632650E-03 trial-energy change: -0.000633 1 .order -0.000609 -0.000922 -0.000295 step: 0.4495(harm= 0.4495) dis= 0.00471 next Energy= -1013.223800 (dE=-0.678E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387214949E+04 -0.14308E-03 -0.36768E-02 1920 0.303E-01 0.693E-02 DAV: 2 -0.100387222587E+04 -0.76378E-04 -0.86285E-04 2112 0.435E-02 0.311E-02 DAV: 3 -0.100387221995E+04 0.59144E-05 -0.18285E-05 2048 0.957E-03 709 F= -.10132239E+04 E0= -.10132239E+04 d E =-.735589E-03 curvature: -1.12 expect dE=-0.148E-02 dE for cont linesearch -0.413E-05 trial: gam= 0.39622 g(F)= 0.132E-02 g(S)= 0.000E+00 ort = 0.235E-03 (trialstep = 0.334E+00) search vector abs. value= 0.387E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387275056E+04 -0.52469E-03 -0.55490E-02 1920 0.376E-01 0.987E-02 DAV: 2 -0.100387285748E+04 -0.10693E-03 -0.12652E-03 2112 0.538E-02 0.508E-02 DAV: 3 -0.100387284868E+04 0.87981E-05 -0.33924E-05 2144 0.121E-02 710 F= -.10132242E+04 E0= -.10132242E+04 d E =-.386221E-03 trial-energy change: -0.000386 1 .order -0.000372 -0.000473 -0.000271 step: 0.7846(harm= 0.7846) dis= 0.00358 next Energy= -1013.224412 (dE=-0.555E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387319754E+04 -0.34005E-03 -0.10019E-01 1984 0.505E-01 0.134E-01 DAV: 2 -0.100387338228E+04 -0.18474E-03 -0.22456E-03 2176 0.719E-02 0.694E-02 DAV: 3 -0.100387336458E+04 0.17704E-04 -0.67247E-05 2176 0.168E-02 0.353E-02 DAV: 4 -0.100387336226E+04 0.23127E-05 -0.33322E-05 2144 0.117E-02 711 F= -.10132244E+04 E0= -.10132244E+04 d E =-.573249E-03 curvature: -1.07 expect dE=-0.209E-02 dE for cont linesearch -0.271E-05 trial: gam= 1.62777 g(F)= 0.195E-02 g(S)= 0.000E+00 ort =-0.989E-04 (trialstep = 0.138E+00) search vector abs. value= 0.119E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387365860E+04 -0.29402E-03 -0.26268E-02 2016 0.257E-01 0.481E-02 DAV: 2 -0.100387370791E+04 -0.49313E-04 -0.57734E-04 2080 0.358E-02 0.226E-02 DAV: 3 -0.100387370486E+04 0.30507E-05 -0.10252E-05 1888 0.705E-03 712 F= -.10132247E+04 E0= -.10132247E+04 d E =-.238528E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000239 1 .order -0.000230 -0.000247 -0.000213 step: 0.5528(harm= 0.9867) dis= 0.00449 next Energy= -1013.225313 (dE=-0.883E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387402343E+04 -0.31551E-03 -0.23406E-01 1792 0.769E-01 0.139E-01 DAV: 2 -0.100387444108E+04 -0.41765E-03 -0.49447E-03 2112 0.105E-01 0.673E-02 DAV: 3 -0.100387441382E+04 0.27262E-04 -0.11582E-04 2176 0.199E-02 0.393E-02 DAV: 4 -0.100387440872E+04 0.50993E-05 -0.69462E-05 2080 0.156E-02 713 F= -.10132251E+04 E0= -.10132251E+04 d E =-.630285E-03 curvature: -2.42 expect dE=-0.323E-02 dE for cont linesearch -0.198E-05 trial: gam= 0.37258 g(F)= 0.134E-02 g(S)= 0.000E+00 ort = 0.987E-04 (trialstep = 0.221E+00) search vector abs. value= 0.306E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387457921E+04 -0.16539E-03 -0.20281E-02 1952 0.232E-01 0.736E-02 DAV: 2 -0.100387461941E+04 -0.40204E-04 -0.52487E-04 2112 0.359E-02 0.435E-02 DAV: 3 -0.100387461413E+04 0.52805E-05 -0.18610E-05 2080 0.956E-03 714 F= -.10132253E+04 E0= -.10132253E+04 d E =-.252321E-03 trial-energy change: -0.000252 1 .order -0.000241 -0.000303 -0.000178 step: 0.5345(harm= 0.5345) dis= 0.00191 next Energy= -1013.225427 (dE=-0.367E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387460267E+04 0.16739E-04 -0.40140E-02 2080 0.326E-01 0.107E-01 DAV: 2 -0.100387467579E+04 -0.73115E-04 -0.98856E-04 2144 0.495E-02 0.634E-02 DAV: 3 -0.100387466415E+04 0.11633E-04 -0.40864E-05 2176 0.136E-02 0.307E-02 DAV: 4 -0.100387466300E+04 0.11516E-05 -0.13099E-05 1856 0.792E-03 715 F= -.10132254E+04 E0= -.10132254E+04 d E =-.367780E-03 curvature: -0.60 expect dE=-0.514E-03 dE for cont linesearch -0.203E-05 trial: gam= 0.83239 g(F)= 0.862E-03 g(S)= 0.000E+00 ort =-0.102E-03 (trialstep = 0.284E+00) search vector abs. value= 0.281E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387477264E+04 -0.10849E-03 -0.27335E-02 1920 0.268E-01 0.718E-02 DAV: 2 -0.100387482148E+04 -0.48832E-04 -0.61526E-04 2112 0.386E-02 0.401E-02 DAV: 3 -0.100387481673E+04 0.47436E-05 -0.16239E-05 2112 0.858E-03 716 F= -.10132256E+04 E0= -.10132256E+04 d E =-.184493E-03 trial-energy change: -0.000184 1 .order -0.000177 -0.000221 -0.000133 step: 0.7124(harm= 0.7124) dis= 0.00288 next Energy= -1013.225705 (dE=-0.277E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387477516E+04 0.46320E-04 -0.61658E-02 1984 0.403E-01 0.109E-01 DAV: 2 -0.100387487690E+04 -0.10174E-03 -0.13338E-03 2080 0.572E-02 0.625E-02 DAV: 3 -0.100387486596E+04 0.10939E-04 -0.44237E-05 2176 0.132E-02 0.316E-02 DAV: 4 -0.100387486517E+04 0.78975E-06 -0.19025E-05 1888 0.924E-03 717 F= -.10132257E+04 E0= -.10132257E+04 d E =-.279500E-03 curvature: -1.29 expect dE=-0.149E-02 dE for cont linesearch -0.298E-05 trial: gam= 1.10816 g(F)= 0.116E-02 g(S)= 0.000E+00 ort =-0.806E-04 (trialstep = 0.235E+00) search vector abs. value= 0.443E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387507658E+04 -0.21063E-03 -0.27468E-02 1920 0.271E-01 0.611E-02 DAV: 2 -0.100387512912E+04 -0.52542E-04 -0.61081E-04 2112 0.387E-02 0.310E-02 DAV: 3 -0.100387512529E+04 0.38292E-05 -0.13414E-05 1888 0.822E-03 718 F= -.10132259E+04 E0= -.10132259E+04 d E =-.222355E-03 trial-energy change: -0.000222 1 .order -0.000213 -0.000250 -0.000176 step: 0.7944(harm= 0.7944) dis= 0.00424 next Energy= -1013.226131 (dE=-0.424E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387513917E+04 -0.10043E-04 -0.15520E-01 1792 0.644E-01 0.148E-01 DAV: 2 -0.100387542247E+04 -0.28331E-03 -0.33533E-03 2112 0.905E-02 0.753E-02 DAV: 3 -0.100387539757E+04 0.24899E-04 -0.90697E-05 2176 0.193E-02 0.402E-02 DAV: 4 -0.100387539337E+04 0.42029E-05 -0.45359E-05 2112 0.135E-02 719 F= -.10132261E+04 E0= -.10132261E+04 d E =-.400248E-03 curvature: -1.65 expect dE=-0.212E-02 dE for cont linesearch -0.217E-04 ZBRENT: interpolating opt : 0.6584 next Energy= -1013.226125 (dE=-0.417E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387535889E+04 0.38683E-04 -0.91473E-03 2144 0.157E-01 0.321E-02 DAV: 2 -0.100387537623E+04 -0.17338E-04 -0.19628E-04 2048 0.220E-02 0.176E-02 DAV: 3 -0.100387537523E+04 0.99512E-06 -0.19855E-06 1504 0.431E-03 720 F= -.10132261E+04 E0= -.10132261E+04 d E =-.404019E-03 curvature: -1.25 expect dE=-0.105E-02 dE for cont linesearch -0.216E-05 trial: gam= 0.67211 g(F)= 0.842E-03 g(S)= 0.000E+00 ort = 0.875E-04 (trialstep = 0.319E+00) search vector abs. value= 0.296E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387552215E+04 -0.14592E-03 -0.35603E-02 1920 0.307E-01 0.958E-02 DAV: 2 -0.100387559750E+04 -0.75357E-04 -0.89885E-04 2112 0.459E-02 0.492E-02 DAV: 3 -0.100387558913E+04 0.83723E-05 -0.22157E-05 2080 0.103E-02 721 F= -.10132263E+04 E0= -.10132263E+04 d E =-.210442E-03 trial-energy change: -0.000210 1 .order -0.000207 -0.000288 -0.000125 step: 0.5660(harm= 0.5660) dis= 0.00237 next Energy= -1013.226367 (dE=-0.255E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387560791E+04 -0.10402E-04 -0.20725E-02 2112 0.233E-01 0.773E-02 DAV: 2 -0.100387564555E+04 -0.37648E-04 -0.48407E-04 2144 0.341E-02 0.414E-02 DAV: 3 -0.100387564095E+04 0.46050E-05 -0.13141E-05 1952 0.814E-03 722 F= -.10132264E+04 E0= -.10132264E+04 d E =-.259615E-03 curvature: -0.93 expect dE=-0.657E-03 dE for cont linesearch -0.448E-07 trial: gam= 0.92497 g(F)= 0.706E-03 g(S)= 0.000E+00 ort = 0.119E-04 (trialstep = 0.335E+00) search vector abs. value= 0.326E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387567807E+04 -0.32513E-04 -0.39578E-02 2016 0.321E-01 0.734E-02 DAV: 2 -0.100387575009E+04 -0.72022E-04 -0.84231E-04 2112 0.439E-02 0.277E-02 DAV: 3 -0.100387574540E+04 0.46868E-05 -0.16798E-05 1984 0.838E-03 723 F= -.10132266E+04 E0= -.10132266E+04 d E =-.199733E-03 trial-energy change: -0.000200 1 .order -0.000198 -0.000240 -0.000156 step: 0.9509(harm= 0.9509) dis= 0.00442 next Energy= -1013.226713 (dE=-0.341E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387547982E+04 0.27027E-03 -0.13407E-01 1920 0.591E-01 0.134E-01 DAV: 2 -0.100387572186E+04 -0.24203E-03 -0.28399E-03 2112 0.806E-02 0.512E-02 DAV: 3 -0.100387570383E+04 0.18026E-04 -0.64119E-05 2176 0.156E-02 0.284E-02 DAV: 4 -0.100387570122E+04 0.26122E-05 -0.37079E-05 2112 0.122E-02 724 F= -.10132267E+04 E0= -.10132267E+04 d E =-.331095E-03 curvature: -2.16 expect dE=-0.285E-02 dE for cont linesearch -0.122E-04 trial: gam= 1.89580 g(F)= 0.132E-02 g(S)= 0.000E+00 ort =-0.136E-03 (trialstep = 0.119E+00) search vector abs. value= 0.125E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387571547E+04 -0.11636E-04 -0.17908E-02 1984 0.215E-01 0.454E-02 DAV: 2 -0.100387574903E+04 -0.33567E-04 -0.39282E-04 2112 0.302E-02 0.231E-02 DAV: 3 -0.100387574708E+04 0.19559E-05 -0.59735E-06 1696 0.622E-03 725 F= -.10132268E+04 E0= -.10132268E+04 d E =-.126528E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000127 1 .order -0.000119 -0.000126 -0.000111 step: 0.4769(harm= 0.9820) dis= 0.00462 next Energy= -1013.227223 (dE=-0.521E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387542473E+04 0.32430E-03 -0.15934E-01 1792 0.641E-01 0.133E-01 DAV: 2 -0.100387571482E+04 -0.29009E-03 -0.33738E-03 2080 0.881E-02 0.682E-02 DAV: 3 -0.100387569560E+04 0.19214E-04 -0.72585E-05 2112 0.167E-02 0.374E-02 DAV: 4 -0.100387569394E+04 0.16618E-05 -0.47069E-05 2112 0.132E-02 726 F= -.10132270E+04 E0= -.10132270E+04 d E =-.315395E-03 curvature: -3.81 expect dE=-0.343E-02 dE for cont linesearch -0.664E-07 trial: gam= 0.36755 g(F)= 0.899E-03 g(S)= 0.000E+00 ort =-0.148E-04 (trialstep = 0.191E+00) search vector abs. value= 0.258E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387579886E+04 -0.10326E-03 -0.11237E-02 1920 0.172E-01 0.491E-02 DAV: 2 -0.100387582363E+04 -0.24772E-04 -0.27678E-04 2112 0.256E-02 0.211E-02 DAV: 3 -0.100387582227E+04 0.13634E-05 -0.45209E-06 1536 0.582E-03 727 F= -.10132272E+04 E0= -.10132272E+04 d E =-.153181E-03 trial-energy change: -0.000153 1 .order -0.000146 -0.000170 -0.000122 step: 0.6741(harm= 0.6741) dis= 0.00276 next Energy= -1013.227319 (dE=-0.301E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387573385E+04 0.89784E-04 -0.71094E-02 1984 0.433E-01 0.124E-01 DAV: 2 -0.100387587909E+04 -0.14524E-03 -0.17102E-03 2112 0.634E-02 0.532E-02 DAV: 3 -0.100387586332E+04 0.15768E-04 -0.45759E-05 2176 0.139E-02 0.268E-02 DAV: 4 -0.100387586043E+04 0.28926E-05 -0.18417E-05 1984 0.929E-03 728 F= -.10132273E+04 E0= -.10132273E+04 d E =-.254292E-03 curvature: -0.97 expect dE=-0.112E-02 dE for cont linesearch -0.246E-04 ZBRENT: interpolating opt : 0.5364 next Energy= -1013.227290 (dE=-0.272E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387588151E+04 -0.18191E-04 -0.57899E-03 2176 0.124E-01 0.334E-02 DAV: 2 -0.100387589444E+04 -0.12928E-04 -0.13845E-04 2112 0.182E-02 0.142E-02 DAV: 3 -0.100387589389E+04 0.54541E-06 -0.87451E-07 1536 0.382E-03 729 F= -.10132273E+04 E0= -.10132273E+04 d E =-.269825E-03 curvature: -0.70 expect dE=-0.469E-03 dE for cont linesearch -0.161E-06 trial: gam= 0.84381 g(F)= 0.674E-03 g(S)= 0.000E+00 ort = 0.244E-04 (trialstep = 0.260E+00) search vector abs. value= 0.255E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387601335E+04 -0.11891E-03 -0.19886E-02 2048 0.228E-01 0.424E-02 DAV: 2 -0.100387604754E+04 -0.34191E-04 -0.42009E-04 2112 0.318E-02 0.193E-02 DAV: 3 -0.100387604523E+04 0.23079E-05 -0.82663E-06 1792 0.594E-03 730 F= -.10132274E+04 E0= -.10132274E+04 d E =-.150493E-03 trial-energy change: -0.000150 1 .order -0.000152 -0.000180 -0.000123 step: 0.8147(harm= 0.8147) dis= 0.00349 next Energy= -1013.227571 (dE=-0.283E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387604257E+04 0.49730E-05 -0.89463E-02 1856 0.483E-01 0.931E-02 DAV: 2 -0.100387618356E+04 -0.14099E-03 -0.18174E-03 2112 0.665E-02 0.423E-02 DAV: 3 -0.100387617284E+04 0.10716E-04 -0.53611E-05 2176 0.130E-02 0.248E-02 DAV: 4 -0.100387617009E+04 0.27565E-05 -0.24006E-05 2048 0.965E-03 731 F= -.10132276E+04 E0= -.10132276E+04 d E =-.273575E-03 curvature: -1.50 expect dE=-0.108E-02 dE for cont linesearch -0.274E-05 trial: gam= 1.06666 g(F)= 0.724E-03 g(S)= 0.000E+00 ort =-0.684E-04 (trialstep = 0.272E+00) search vector abs. value= 0.348E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387620548E+04 -0.32633E-04 -0.27460E-02 1952 0.266E-01 0.661E-02 DAV: 2 -0.100387625989E+04 -0.54411E-04 -0.62203E-04 2080 0.381E-02 0.279E-02 DAV: 3 -0.100387625617E+04 0.37193E-05 -0.12739E-05 1920 0.806E-03 732 F= -.10132277E+04 E0= -.10132277E+04 d E =-.143123E-03 trial-energy change: -0.000143 1 .order -0.000135 -0.000177 -0.000093 step: 0.5730(harm= 0.5730) dis= 0.00300 next Energy= -1013.227748 (dE=-0.187E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387618420E+04 0.75694E-04 -0.33353E-02 2016 0.294E-01 0.731E-02 DAV: 2 -0.100387624666E+04 -0.62470E-04 -0.72455E-04 2112 0.411E-02 0.320E-02 DAV: 3 -0.100387624203E+04 0.46324E-05 -0.16896E-05 1952 0.876E-03 733 F= -.10132278E+04 E0= -.10132278E+04 d E =-.192200E-03 curvature: -1.53 expect dE=-0.929E-03 dE for cont linesearch -0.886E-06 trial: gam= 0.80172 g(F)= 0.607E-03 g(S)= 0.000E+00 ort =-0.449E-04 (trialstep = 0.332E+00) search vector abs. value= 0.277E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387625507E+04 -0.84037E-05 -0.31546E-02 2016 0.284E-01 0.546E-02 DAV: 2 -0.100387631388E+04 -0.58815E-04 -0.66362E-04 2048 0.390E-02 0.248E-02 DAV: 3 -0.100387631037E+04 0.35102E-05 -0.10797E-05 1760 0.742E-03 734 F= -.10132279E+04 E0= -.10132279E+04 d E =-.159558E-03 trial-energy change: -0.000160 1 .order -0.000156 -0.000190 -0.000123 step: 0.9419(harm= 0.9419) dis= 0.00466 next Energy= -1013.228023 (dE=-0.269E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387606063E+04 0.25326E-03 -0.10652E-01 1792 0.522E-01 0.995E-02 DAV: 2 -0.100387625882E+04 -0.19819E-03 -0.22579E-03 2112 0.719E-02 0.446E-02 DAV: 3 -0.100387624519E+04 0.13625E-04 -0.45288E-05 2176 0.138E-02 0.236E-02 DAV: 4 -0.100387624304E+04 0.21491E-05 -0.22526E-05 1920 0.977E-03 735 F= -.10132280E+04 E0= -.10132280E+04 d E =-.259698E-03 curvature: -2.29 expect dE=-0.314E-02 dE for cont linesearch -0.623E-05 trial: gam= 2.35294 g(F)= 0.137E-02 g(S)= 0.000E+00 ort =-0.869E-04 (trialstep = 0.772E-01) search vector abs. value= 0.163E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387628625E+04 -0.41060E-04 -0.10013E-02 2080 0.159E-01 0.304E-02 DAV: 2 -0.100387630549E+04 -0.19236E-04 -0.21036E-04 2112 0.218E-02 0.128E-02 DAV: 3 -0.100387630494E+04 0.55067E-06 -0.90465E-07 1504 0.397E-03 736 F= -.10132281E+04 E0= -.10132281E+04 d E =-.972004E-04 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000097 1 .order -0.000092 -0.000090 -0.000093 step: 0.3086(harm= 0.3086) dis= 0.00388 next Energy= -1013.228398 (dE=-0.384E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387627735E+04 0.28138E-04 -0.89140E-02 1792 0.476E-01 0.865E-02 DAV: 2 -0.100387644406E+04 -0.16671E-03 -0.18372E-03 2080 0.641E-02 0.363E-02 DAV: 3 -0.100387643619E+04 0.78697E-05 -0.30125E-05 2016 0.108E-02 737 F= -.10132283E+04 E0= -.10132283E+04 d E =-.334389E-03 curvature: -3.27 expect dE=-0.282E-02 dE for cont linesearch -0.118E-03 ZBRENT: increasing intervall opt : 0.7716 next Energy= -1013.228500 (dE=-0.486E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387581604E+04 0.62802E-03 -0.35617E-01 1792 0.952E-01 0.174E-01 DAV: 2 -0.100387647603E+04 -0.66000E-03 -0.72743E-03 2048 0.128E-01 0.739E-02 DAV: 3 -0.100387644284E+04 0.33197E-04 -0.13139E-04 2144 0.217E-02 0.417E-02 DAV: 4 -0.100387643948E+04 0.33547E-05 -0.87463E-05 2112 0.183E-02 738 F= -.10132286E+04 E0= -.10132286E+04 d E =-.549624E-03 curvature: -4.20 expect dE=-0.498E-02 dE for cont linesearch -0.111E-04 trial: gam= 0.63348 g(F)= 0.119E-02 g(S)= 0.000E+00 ort =-0.207E-03 (trialstep = 0.216E+00) search vector abs. value= 0.747E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387650384E+04 -0.61004E-04 -0.35486E-02 1920 0.300E-01 0.667E-02 DAV: 2 -0.100387657926E+04 -0.75424E-04 -0.83873E-04 2112 0.440E-02 0.303E-02 DAV: 3 -0.100387657541E+04 0.38511E-05 -0.17361E-05 2016 0.957E-03 739 F= -.10132288E+04 E0= -.10132288E+04 d E =-.210771E-03 trial-energy change: -0.000211 1 .order -0.000186 -0.000228 -0.000144 step: 0.5865(harm= 0.5865) dis= 0.00498 next Energy= -1013.228872 (dE=-0.309E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387633699E+04 0.24228E-03 -0.10283E-01 1856 0.512E-01 0.113E-01 DAV: 2 -0.100387654294E+04 -0.20595E-03 -0.23391E-03 2112 0.736E-02 0.510E-02 DAV: 3 -0.100387652713E+04 0.15811E-04 -0.54114E-05 2176 0.155E-02 0.250E-02 DAV: 4 -0.100387652596E+04 0.11734E-05 -0.24650E-05 2112 0.102E-02 740 F= -.10132289E+04 E0= -.10132289E+04 d E =-.289590E-03 curvature: -2.08 expect dE=-0.308E-02 dE for cont linesearch -0.366E-04 ZBRENT: interpolating opt : 0.4558 next Energy= -1013.228876 (dE=-0.313E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387656286E+04 -0.35729E-04 -0.12829E-02 2080 0.181E-01 0.376E-02 DAV: 2 -0.100387659100E+04 -0.28145E-04 -0.29516E-04 2144 0.261E-02 0.168E-02 DAV: 3 -0.100387659041E+04 0.59344E-06 -0.34195E-06 1568 0.502E-03 741 F= -.10132289E+04 E0= -.10132289E+04 d E =-.308806E-03 curvature: -1.34 expect dE=-0.112E-02 dE for cont linesearch -0.513E-06 trial: gam= 0.76242 g(F)= 0.831E-03 g(S)= 0.000E+00 ort = 0.534E-04 (trialstep = 0.264E+00) search vector abs. value= 0.526E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387663900E+04 -0.47998E-04 -0.38196E-02 1920 0.314E-01 0.570E-02 DAV: 2 -0.100387671191E+04 -0.72905E-04 -0.82501E-04 2112 0.433E-02 0.252E-02 DAV: 3 -0.100387670765E+04 0.42511E-05 -0.13526E-05 1952 0.765E-03 742 F= -.10132291E+04 E0= -.10132291E+04 d E =-.199083E-03 trial-energy change: -0.000199 1 .order -0.000197 -0.000230 -0.000165 step: 0.9290(harm= 0.9290) dis= 0.00669 next Energy= -1013.229277 (dE=-0.405E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387632487E+04 0.38704E-03 -0.23923E-01 1792 0.784E-01 0.148E-01 DAV: 2 -0.100387675240E+04 -0.42753E-03 -0.49684E-03 2112 0.107E-01 0.653E-02 DAV: 3 -0.100387672737E+04 0.25031E-04 -0.10944E-04 2176 0.194E-02 0.382E-02 DAV: 4 -0.100387672366E+04 0.37073E-05 -0.74437E-05 2112 0.168E-02 743 F= -.10132293E+04 E0= -.10132293E+04 d E =-.421550E-03 curvature: -2.80 expect dE=-0.308E-02 dE for cont linesearch -0.710E-05 trial: gam= 1.36938 g(F)= 0.110E-02 g(S)= 0.000E+00 ort =-0.115E-03 (trialstep = 0.196E+00) search vector abs. value= 0.106E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387672669E+04 0.68139E-06 -0.38905E-02 1920 0.313E-01 0.622E-02 DAV: 2 -0.100387680197E+04 -0.75285E-04 -0.87163E-04 2112 0.446E-02 0.289E-02 DAV: 3 -0.100387679793E+04 0.40467E-05 -0.17066E-05 1984 0.918E-03 744 F= -.10132295E+04 E0= -.10132295E+04 d E =-.184245E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000184 1 .order -0.000166 -0.000185 -0.000148 step: 0.7844(harm= 0.9783) dis= 0.00816 next Energy= -1013.229754 (dE=-0.461E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387596346E+04 0.83851E-03 -0.34625E-01 1792 0.933E-01 0.179E-01 DAV: 2 -0.100387661188E+04 -0.64842E-03 -0.74148E-03 2080 0.129E-01 0.852E-02 DAV: 3 -0.100387657169E+04 0.40192E-04 -0.16449E-04 2176 0.252E-02 0.474E-02 DAV: 4 -0.100387656624E+04 0.54518E-05 -0.92702E-05 2112 0.181E-02 745 F= -.10132296E+04 E0= -.10132296E+04 d E =-.282552E-03 curvature: -5.18 expect dE=-0.947E-02 dE for cont linesearch -0.198E-03 ZBRENT: interpolating opt : 0.5147 next Energy= -1013.229662 (dE=-0.369E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387662444E+04 -0.52750E-04 -0.72922E-02 1920 0.429E-01 0.770E-02 DAV: 2 -0.100387676804E+04 -0.14360E-03 -0.15742E-03 2016 0.592E-02 0.370E-02 DAV: 3 -0.100387676197E+04 0.60751E-05 -0.29966E-05 2080 0.107E-02 746 F= -.10132296E+04 E0= -.10132296E+04 d E =-.326953E-03 curvature: -2.25 expect dE=-0.165E-02 dE for cont linesearch -0.704E-05 ZBRENT: interpolating opt : 0.5747 next Energy= -1013.229626 (dE=-0.332E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387672518E+04 0.42862E-04 -0.38242E-03 2112 0.987E-02 0.166E-02 DAV: 2 -0.100387673594E+04 -0.10756E-04 -0.10062E-04 2144 0.149E-02 0.679E-03 DAV: 3 -0.100387673587E+04 0.69733E-07 0.10554E-06 1472 0.268E-03 747 F= -.10132296E+04 E0= -.10132296E+04 d E =-.334516E-03 curvature: -1.75 expect dE=-0.152E-02 dE for cont linesearch -0.733E-07 trial: gam= 0.83662 g(F)= 0.867E-03 g(S)= 0.000E+00 ort = 0.211E-04 (trialstep = 0.272E+00) search vector abs. value= 0.835E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387659917E+04 0.13676E-03 -0.60234E-02 1856 0.388E-01 0.673E-02 DAV: 2 -0.100387671361E+04 -0.11444E-03 -0.12629E-03 2112 0.530E-02 0.369E-02 DAV: 3 -0.100387670658E+04 0.70291E-05 -0.19890E-05 2112 0.944E-03 748 F= -.10132298E+04 E0= -.10132298E+04 d E =-.197449E-03 trial-energy change: -0.000197 1 .order -0.000190 -0.000240 -0.000140 step: 0.6476(harm= 0.6476) dis= 0.00606 next Energy= -1013.229914 (dE=-0.286E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387631071E+04 0.40290E-03 -0.11421E-01 1856 0.535E-01 0.954E-02 DAV: 2 -0.100387652017E+04 -0.20946E-03 -0.23367E-03 2112 0.723E-02 0.523E-02 DAV: 3 -0.100387650811E+04 0.12061E-04 -0.42386E-05 2176 0.132E-02 0.292E-02 DAV: 4 -0.100387650770E+04 0.41093E-06 -0.29795E-05 2048 0.108E-02 749 F= -.10132299E+04 E0= -.10132299E+04 d E =-.311998E-03 curvature: -3.06 expect dE=-0.347E-02 dE for cont linesearch -0.131E-05 trial: gam= 1.16273 g(F)= 0.114E-02 g(S)= 0.000E+00 ort =-0.599E-04 (trialstep = 0.236E+00) search vector abs. value= 0.123E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387644816E+04 0.59950E-04 -0.65870E-02 1856 0.408E-01 0.737E-02 DAV: 2 -0.100387657569E+04 -0.12753E-03 -0.13911E-03 2080 0.555E-02 0.321E-02 DAV: 3 -0.100387657042E+04 0.52640E-05 -0.21677E-05 1984 0.969E-03 750 F= -.10132302E+04 E0= -.10132302E+04 d E =-.250848E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000251 1 .order -0.000229 -0.000252 -0.000206 step: 0.9432(harm= 1.2879) dis= 0.01064 next Energy= -1013.230627 (dE=-0.687E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387527723E+04 0.12985E-02 -0.58794E-01 1792 0.122E+00 0.219E-01 DAV: 2 -0.100387638488E+04 -0.11077E-02 -0.12094E-02 2112 0.164E-01 0.959E-02 DAV: 3 -0.100387633272E+04 0.52167E-04 -0.21342E-04 2144 0.279E-02 0.544E-02 DAV: 4 -0.100387632937E+04 0.33495E-05 -0.14486E-04 2144 0.232E-02 0.173E-02 DAV: 5 -0.100387633191E+04 -0.25379E-05 -0.24317E-05 2176 0.106E-02 751 F= -.10132305E+04 E0= -.10132305E+04 d E =-.577156E-03 curvature: -6.62 expect dE=-0.102E-01 dE for cont linesearch -0.518E-08 trial: gam= 1.58085 g(F)= 0.155E-02 g(S)= 0.000E+00 ort =-0.310E-05 (trialstep = 0.144E+00) search vector abs. value= 0.322E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387624599E+04 0.83379E-04 -0.66650E-02 1856 0.404E-01 0.730E-02 DAV: 2 -0.100387638051E+04 -0.13452E-03 -0.14364E-03 2016 0.552E-02 0.329E-02 DAV: 3 -0.100387637534E+04 0.51678E-05 -0.19933E-05 2048 0.927E-03 752 F= -.10132307E+04 E0= -.10132307E+04 d E =-.185917E-03 trial-energy change: -0.000186 1 .order -0.000180 -0.000222 -0.000138 step: 0.3800(harm= 0.3800) dis= 0.00672 next Energy= -1013.230810 (dE=-0.293E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387597427E+04 0.40624E-03 -0.17859E-01 1792 0.661E-01 0.119E-01 DAV: 2 -0.100387631095E+04 -0.33668E-03 -0.36933E-03 2048 0.891E-02 0.552E-02 DAV: 3 -0.100387629443E+04 0.16519E-04 -0.63756E-05 2176 0.152E-02 0.313E-02 DAV: 4 -0.100387629477E+04 -0.34718E-06 -0.44784E-05 2112 0.127E-02 753 F= -.10132309E+04 E0= -.10132309E+04 d E =-.339681E-03 curvature: -3.98 expect dE=-0.382E-02 dE for cont linesearch -0.110E-06 trial: gam= 0.38110 g(F)= 0.962E-03 g(S)= 0.000E+00 ort =-0.298E-04 (trialstep = 0.191E+00) search vector abs. value= 0.562E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387636128E+04 -0.66853E-04 -0.19090E-02 1952 0.218E-01 0.480E-02 DAV: 2 -0.100387640176E+04 -0.40480E-04 -0.44192E-04 2080 0.314E-02 0.235E-02 DAV: 3 -0.100387640035E+04 0.14082E-05 -0.73031E-06 1792 0.667E-03 754 F= -.10132310E+04 E0= -.10132310E+04 d E =-.175951E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000176 1 .order -0.000163 -0.000182 -0.000144 step: 0.7641(harm= 0.9184) dis= 0.00568 next Energy= -1013.231293 (dE=-0.436E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387605166E+04 0.35010E-03 -0.16972E-01 1792 0.650E-01 0.145E-01 DAV: 2 -0.100387638840E+04 -0.33675E-03 -0.37983E-03 2112 0.920E-02 0.693E-02 DAV: 3 -0.100387636517E+04 0.23235E-04 -0.87588E-05 2176 0.189E-02 0.361E-02 DAV: 4 -0.100387636377E+04 0.14010E-05 -0.43906E-05 2112 0.126E-02 755 F= -.10132312E+04 E0= -.10132312E+04 d E =-.350450E-03 curvature: -2.59 expect dE=-0.394E-02 dE for cont linesearch -0.259E-04 ZBRENT: interpolating opt : 0.6270 next Energy= -1013.231223 (dE=-0.367E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387640163E+04 -0.36460E-04 -0.97036E-03 1952 0.156E-01 0.318E-02 DAV: 2 -0.100387642249E+04 -0.20860E-04 -0.21543E-04 2080 0.220E-02 0.155E-02 DAV: 3 -0.100387642231E+04 0.17922E-06 -0.17964E-06 1536 0.415E-03 756 F= -.10132312E+04 E0= -.10132312E+04 d E =-.358495E-03 curvature: -1.63 expect dE=-0.161E-02 dE for cont linesearch -0.168E-05 trial: gam= 1.09112 g(F)= 0.992E-03 g(S)= 0.000E+00 ort = 0.761E-04 (trialstep = 0.199E+00) search vector abs. value= 0.785E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387645211E+04 -0.29620E-04 -0.30447E-02 1856 0.276E-01 0.511E-02 DAV: 2 -0.100387650992E+04 -0.57816E-04 -0.65182E-04 2176 0.379E-02 0.231E-02 DAV: 3 -0.100387650682E+04 0.31059E-05 -0.98183E-06 1888 0.668E-03 757 F= -.10132314E+04 E0= -.10132314E+04 d E =-.185431E-03 trial-energy change: -0.000185 1 .order -0.000182 -0.000214 -0.000151 step: 0.6721(harm= 0.6721) dis= 0.00574 next Energy= -1013.231576 (dE=-0.361E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387617304E+04 0.33689E-03 -0.16916E-01 1792 0.650E-01 0.125E-01 DAV: 2 -0.100387647327E+04 -0.30023E-03 -0.34800E-03 2176 0.879E-02 0.565E-02 DAV: 3 -0.100387645622E+04 0.17049E-04 -0.74940E-05 2144 0.160E-02 0.321E-02 DAV: 4 -0.100387645402E+04 0.22039E-05 -0.46142E-05 2144 0.131E-02 758 F= -.10132316E+04 E0= -.10132316E+04 d E =-.372258E-03 curvature: -2.45 expect dE=-0.253E-02 dE for cont linesearch -0.288E-05 trial: gam= 1.08023 g(F)= 0.103E-02 g(S)= 0.000E+00 ort =-0.959E-04 (trialstep = 0.231E+00) search vector abs. value= 0.998E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387641307E+04 0.43149E-04 -0.56823E-02 1920 0.370E-01 0.678E-02 DAV: 2 -0.100387652176E+04 -0.10868E-03 -0.12336E-03 2080 0.514E-02 0.334E-02 DAV: 3 -0.100387651630E+04 0.54522E-05 -0.22663E-05 2112 0.951E-03 759 F= -.10132318E+04 E0= -.10132318E+04 d E =-.201965E-03 trial-energy change: -0.000202 1 .order -0.000181 -0.000215 -0.000147 step: 0.7321(harm= 0.7321) dis= 0.00663 next Energy= -1013.231927 (dE=-0.340E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387585700E+04 0.66475E-03 -0.26487E-01 1792 0.799E-01 0.144E-01 DAV: 2 -0.100387634881E+04 -0.49181E-03 -0.55607E-03 2016 0.109E-01 0.727E-02 DAV: 3 -0.100387632113E+04 0.27685E-04 -0.11351E-04 2176 0.198E-02 0.408E-02 DAV: 4 -0.100387631791E+04 0.32177E-05 -0.65045E-05 2144 0.151E-02 760 F= -.10132319E+04 E0= -.10132319E+04 d E =-.306883E-03 curvature: -3.94 expect dE=-0.595E-02 dE for cont linesearch -0.827E-04 ZBRENT: interpolating opt : 0.5222 next Energy= -1013.231942 (dE=-0.355E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387637801E+04 -0.56885E-04 -0.46507E-02 1920 0.335E-01 0.560E-02 DAV: 2 -0.100387646944E+04 -0.91429E-04 -0.99271E-04 2112 0.458E-02 0.289E-02 DAV: 3 -0.100387646537E+04 0.40714E-05 -0.14968E-05 1952 0.770E-03 761 F= -.10132319E+04 E0= -.10132319E+04 d E =-.327276E-03 curvature: -2.29 expect dE=-0.172E-02 dE for cont linesearch -0.563E-05 ZBRENT: interpolating opt : 0.5757 next Energy= -1013.231919 (dE=-0.331E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387643130E+04 0.38140E-04 -0.32283E-03 2080 0.888E-02 0.138E-02 DAV: 2 -0.100387643999E+04 -0.86904E-05 -0.82820E-05 2208 0.133E-02 762 F= -.10132319E+04 E0= -.10132319E+04 d E =-.334291E-03 curvature: -1.70 expect dE=-0.146E-02 dE for cont linesearch -0.719E-07 trial: gam= 0.83004 g(F)= 0.856E-03 g(S)= 0.000E+00 ort = 0.205E-04 (trialstep = 0.300E+00) search vector abs. value= 0.777E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387636770E+04 0.63600E-04 -0.75300E-02 1792 0.424E-01 0.699E-02 DAV: 2 -0.100387651033E+04 -0.14263E-03 -0.15692E-03 2112 0.574E-02 0.375E-02 DAV: 3 -0.100387650226E+04 0.80736E-05 -0.23711E-05 2080 0.993E-03 763 F= -.10132321E+04 E0= -.10132321E+04 d E =-.220712E-03 trial-energy change: -0.000221 1 .order -0.000214 -0.000262 -0.000166 step: 0.8167(harm= 0.8167) dis= 0.00668 next Energy= -1013.232278 (dE=-0.357E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387600163E+04 0.50870E-03 -0.22193E-01 1856 0.728E-01 0.122E-01 DAV: 2 -0.100387641414E+04 -0.41251E-03 -0.45689E-03 2080 0.982E-02 0.640E-02 DAV: 3 -0.100387639336E+04 0.20781E-04 -0.77824E-05 2176 0.172E-02 0.360E-02 DAV: 4 -0.100387639162E+04 0.17416E-05 -0.53963E-05 2144 0.139E-02 764 F= -.10132323E+04 E0= -.10132323E+04 d E =-.383226E-03 curvature: -3.63 expect dE=-0.531E-02 dE for cont linesearch -0.857E-05 trial: gam= 1.63515 g(F)= 0.146E-02 g(S)= 0.000E+00 ort =-0.135E-03 (trialstep = 0.144E+00) search vector abs. value= 0.218E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387636800E+04 0.25359E-04 -0.46531E-02 1920 0.332E-01 0.601E-02 DAV: 2 -0.100387645844E+04 -0.90443E-04 -0.98001E-04 2048 0.447E-02 0.268E-02 DAV: 3 -0.100387645479E+04 0.36496E-05 -0.12924E-05 1856 0.801E-03 765 F= -.10132325E+04 E0= -.10132325E+04 d E =-.194580E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000195 1 .order -0.000173 -0.000178 -0.000167 step: 0.5751(harm= 2.2273) dis= 0.00794 next Energy= -1013.233687 (dE=-0.138E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387562518E+04 0.83327E-03 -0.41465E-01 1792 0.993E-01 0.175E-01 DAV: 2 -0.100387640754E+04 -0.78236E-03 -0.85021E-03 2112 0.131E-01 0.784E-02 DAV: 3 -0.100387637016E+04 0.37376E-04 -0.13278E-04 2144 0.221E-02 0.453E-02 DAV: 4 -0.100387636894E+04 0.12214E-05 -0.10684E-04 2112 0.188E-02 0.152E-02 DAV: 5 -0.100387637001E+04 -0.10674E-05 -0.17358E-05 2080 0.924E-03 766 F= -.10132328E+04 E0= -.10132328E+04 d E =-.503931E-03 curvature: -7.26 expect dE=-0.748E-02 dE for cont linesearch -0.227E-04 ZBRENT: extrapolating opt : 0.7004 next Energy= -1013.232825 (dE=-0.520E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387620552E+04 0.16342E-03 -0.35066E-02 1920 0.289E-01 0.524E-02 DAV: 2 -0.100387627499E+04 -0.69475E-04 -0.73730E-04 2080 0.385E-02 0.225E-02 DAV: 3 -0.100387627262E+04 0.23687E-05 -0.79058E-06 1760 0.657E-03 767 F= -.10132328E+04 E0= -.10132328E+04 d E =-.520986E-03 curvature: -5.22 expect dE=-0.774E-02 dE for cont linesearch -0.661E-06 trial: gam= 1.10234 g(F)= 0.148E-02 g(S)= 0.000E+00 ort =-0.525E-04 (trialstep = 0.200E+00) search vector abs. value= 0.278E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387604162E+04 0.23337E-03 -0.12222E-01 1792 0.531E-01 0.874E-02 DAV: 2 -0.100387627156E+04 -0.22994E-03 -0.25301E-03 2080 0.709E-02 0.443E-02 DAV: 3 -0.100387626088E+04 0.10678E-04 -0.39219E-05 2112 0.118E-02 0.259E-02 DAV: 4 -0.100387626105E+04 -0.16582E-06 -0.30950E-05 2048 0.102E-02 768 F= -.10132331E+04 E0= -.10132331E+04 d E =-.230084E-03 trial-energy change: -0.000230 1 .order -0.000206 -0.000284 -0.000128 step: 0.3630(harm= 0.3630) dis= 0.00539 next Energy= -1013.233084 (dE=-0.258E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387602615E+04 0.23473E-03 -0.82720E-02 1792 0.436E-01 0.725E-02 DAV: 2 -0.100387618712E+04 -0.16097E-03 -0.17626E-03 2112 0.590E-02 0.368E-02 DAV: 3 -0.100387617934E+04 0.77814E-05 -0.25470E-05 2048 0.100E-02 769 F= -.10132332E+04 E0= -.10132332E+04 d E =-.346180E-03 curvature: -3.55 expect dE=-0.319E-02 dE for cont linesearch -0.210E-04 ZBRENT: increasing intervall opt : 0.6897 next Energy= -1013.233228 (dE=-0.402E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387522558E+04 0.96155E-03 -0.32723E-01 1792 0.868E-01 0.143E-01 DAV: 2 -0.100387583844E+04 -0.61287E-03 -0.67452E-03 2080 0.116E-01 0.733E-02 DAV: 3 -0.100387580766E+04 0.30783E-04 -0.10899E-04 2176 0.192E-02 0.427E-02 DAV: 4 -0.100387580464E+04 0.30146E-05 -0.86922E-05 2144 0.167E-02 770 F= -.10132332E+04 E0= -.10132332E+04 d E =-.367266E-03 curvature: -9.47 expect dE=-0.217E-01 dE for cont linesearch -0.194E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4772 next Energy= -1013.233195 (dE=-0.369E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387582453E+04 -0.16871E-04 -0.13878E-01 1792 0.566E-01 0.876E-02 DAV: 2 -0.100387609480E+04 -0.27027E-03 -0.29156E-03 2048 0.757E-02 0.458E-02 DAV: 3 -0.100387608133E+04 0.13475E-04 -0.40211E-05 2112 0.118E-02 0.274E-02 DAV: 4 -0.100387608076E+04 0.56575E-06 -0.35116E-05 2016 0.107E-02 771 F= -.10132332E+04 E0= -.10132332E+04 d E =-.385961E-03 curvature: -1.13 expect dE=-0.135E-02 dE for cont linesearch -0.913E-05 ZBRENT: bisectioning opt : 0.5835 next Energy= -1013.233266 (dE=-0.440E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387589816E+04 0.18317E-03 -0.34646E-02 1856 0.283E-01 0.432E-02 DAV: 2 -0.100387596509E+04 -0.66929E-04 -0.72470E-04 2080 0.378E-02 0.226E-02 DAV: 3 -0.100387596140E+04 0.36930E-05 -0.75860E-06 1920 0.586E-03 772 F= -.10132332E+04 E0= -.10132332E+04 d E =-.395292E-03 curvature: -6.66 expect dE=-0.106E-01 dE for cont linesearch -0.970E-06 trial: gam= 0.96895 g(F)= 0.158E-02 g(S)= 0.000E+00 ort =-0.637E-04 (trialstep = 0.276E+00) search vector abs. value= 0.276E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387558484E+04 0.38024E-03 -0.22941E-01 1792 0.725E-01 0.119E-01 DAV: 2 -0.100387602229E+04 -0.43745E-03 -0.47406E-03 2016 0.965E-02 0.586E-02 DAV: 3 -0.100387600334E+04 0.18954E-04 -0.69427E-05 2176 0.155E-02 0.342E-02 DAV: 4 -0.100387600219E+04 0.11465E-05 -0.55403E-05 2144 0.137E-02 773 F= -.10132336E+04 E0= -.10132336E+04 d E =-.356882E-03 trial-energy change: -0.000357 1 .order -0.000309 -0.000421 -0.000197 step: 0.3664(harm= 0.5198) dis= 0.00554 next Energy= -1013.233612 (dE=-0.391E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387593999E+04 0.63355E-04 -0.24675E-02 1984 0.237E-01 0.417E-02 DAV: 2 -0.100387598870E+04 -0.48718E-04 -0.52922E-04 2016 0.324E-02 0.204E-02 DAV: 3 -0.100387598692E+04 0.17837E-05 -0.58634E-06 1728 0.581E-03 774 F= -.10132337E+04 E0= -.10132337E+04 d E =-.444585E-03 curvature: -2.84 expect dE=-0.329E-02 dE for cont linesearch -0.780E-04 ZBRENT: increasing intervall opt : 0.5463 next Energy= -1013.233851 (dE=-0.630E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387573330E+04 0.25540E-03 -0.97024E-02 1792 0.471E-01 0.784E-02 DAV: 2 -0.100387591669E+04 -0.18339E-03 -0.19985E-03 1984 0.628E-02 0.385E-02 DAV: 3 -0.100387590936E+04 0.73355E-05 -0.28589E-05 1952 0.101E-02 775 F= -.10132338E+04 E0= -.10132338E+04 d E =-.573103E-03 curvature: -6.74 expect dE=-0.108E-01 dE for cont linesearch -0.519E-04 ZBRENT: increasing intervall opt : 0.9062 next Energy= -1013.233813 (dE=-0.592E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387486407E+04 0.10526E-02 -0.38842E-01 1792 0.943E-01 0.156E-01 DAV: 2 -0.100387559974E+04 -0.73567E-03 -0.79799E-03 1984 0.125E-01 0.771E-02 DAV: 3 -0.100387556828E+04 0.31456E-04 -0.12166E-04 2080 0.203E-02 0.448E-02 DAV: 4 -0.100387556592E+04 0.23630E-05 -0.94927E-05 2112 0.179E-02 776 F= -.10132339E+04 E0= -.10132339E+04 d E =-.642321E-03 curvature: -2.40 expect dE=-0.943E-02 dE for cont linesearch -0.341E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6990 next Energy= -1013.233830 (dE=-0.608E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387555687E+04 0.11419E-04 -0.12904E-01 1792 0.545E-01 0.845E-02 DAV: 2 -0.100387580917E+04 -0.25230E-03 -0.26996E-03 2016 0.726E-02 0.421E-02 DAV: 3 -0.100387579762E+04 0.11549E-04 -0.34836E-05 2048 0.109E-02 0.250E-02 DAV: 4 -0.100387579660E+04 0.10172E-05 -0.29054E-05 2048 0.100E-02 777 F= -.10132339E+04 E0= -.10132339E+04 d E =-.635301E-03 curvature: -2.48 expect dE=-0.590E-02 dE for cont linesearch -0.235E-04 ZBRENT: bisectioning opt : 0.8026 next Energy= -1013.233911 (dE=-0.690E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387563667E+04 0.16095E-03 -0.32236E-02 1856 0.272E-01 0.419E-02 DAV: 2 -0.100387569951E+04 -0.62845E-04 -0.67227E-04 2016 0.363E-02 0.208E-02 DAV: 3 -0.100387569648E+04 0.30348E-05 -0.62631E-06 1760 0.545E-03 778 F= -.10132339E+04 E0= -.10132339E+04 d E =-.654000E-03 curvature: -5.78 expect dE=-0.175E-01 dE for cont linesearch -0.817E-06 trial: gam= 1.85886 g(F)= 0.302E-02 g(S)= 0.000E+00 ort = 0.625E-04 (trialstep = 0.107E+00) search vector abs. value= 0.986E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387557187E+04 0.12764E-03 -0.12329E-01 1792 0.527E-01 0.798E-02 DAV: 2 -0.100387580143E+04 -0.22956E-03 -0.24875E-03 2048 0.693E-02 0.421E-02 DAV: 3 -0.100387579216E+04 0.92664E-05 -0.35170E-05 2080 0.111E-02 779 F= -.10132342E+04 E0= -.10132342E+04 d E =-.306793E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000307 1 .order -0.000295 -0.000335 -0.000255 step: 0.4272(harm= 0.4476) dis= 0.01202 next Energy= -1013.234577 (dE=-0.702E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387369695E+04 0.21045E-02 -0.11128E+00 1792 0.159E+00 0.238E-01 DAV: 2 -0.100387579411E+04 -0.20972E-02 -0.22599E-02 2112 0.209E-01 0.126E-01 DAV: 3 -0.100387570461E+04 0.89495E-04 -0.33601E-04 2144 0.333E-02 0.746E-02 DAV: 4 -0.100387569316E+04 0.11453E-04 -0.28798E-04 2144 0.305E-02 0.244E-02 DAV: 5 -0.100387569527E+04 -0.21101E-05 -0.54597E-05 2272 0.147E-02 780 F= -.10132347E+04 E0= -.10132347E+04 d E =-.844068E-03 curvature: -7.01 expect dE=-0.117E-01 dE for cont linesearch -0.629E-04 ZBRENT: increasing intervall opt : 1.0681 next Energy= -1013.234394 (dE=-0.519E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386590043E+04 0.97927E-02 -0.44700E+00 1792 0.318E+00 0.471E-01 DAV: 2 -0.100387453603E+04 -0.86356E-02 -0.92195E-02 2112 0.421E-01 0.247E-01 DAV: 3 -0.100387415440E+04 0.38164E-03 -0.13039E-03 2048 0.665E-02 0.147E-01 DAV: 4 -0.100387408772E+04 0.66674E-04 -0.11735E-03 2144 0.612E-02 0.484E-02 DAV: 5 -0.100387409345E+04 -0.57219E-05 -0.23355E-04 2304 0.299E-02 0.214E-02 DAV: 6 -0.100387410210E+04 -0.86585E-05 -0.37379E-05 2080 0.102E-02 781 F= -.10132344E+04 E0= -.10132344E+04 d E =-.522946E-03 curvature: 36.29 expect dE= 0.279E+00 dE for cont linesearch 0.146E-02 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.6329 next Energy= -1013.234816 (dE=-0.941E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387161030E+04 0.24831E-02 -0.20572E+00 1792 0.216E+00 0.318E-01 DAV: 2 -0.100387559883E+04 -0.39885E-02 -0.42826E-02 2048 0.286E-01 0.170E-01 DAV: 3 -0.100387541470E+04 0.18413E-03 -0.62086E-04 2176 0.455E-02 0.102E-01 DAV: 4 -0.100387538220E+04 0.32506E-04 -0.57666E-04 2112 0.425E-02 0.338E-02 DAV: 5 -0.100387538389E+04 -0.16989E-05 -0.10711E-04 2304 0.202E-02 0.153E-02 DAV: 6 -0.100387538702E+04 -0.31270E-05 -0.18256E-05 1984 0.733E-03 782 F= -.10132348E+04 E0= -.10132348E+04 d E =-.943582E-03 curvature: -2.41 expect dE=-0.595E-02 dE for cont linesearch -0.313E-06 trial: gam= 0.69741 g(F)= 0.247E-02 g(S)= 0.000E+00 ort = 0.113E-03 (trialstep = 0.212E+00) search vector abs. value= 0.506E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387499526E+04 0.38864E-03 -0.25664E-01 1792 0.760E-01 0.119E-01 DAV: 2 -0.100387548988E+04 -0.49462E-03 -0.53694E-03 2112 0.101E-01 0.636E-02 DAV: 3 -0.100387546083E+04 0.29048E-04 -0.78450E-05 2144 0.168E-02 0.373E-02 DAV: 4 -0.100387545648E+04 0.43507E-05 -0.76833E-05 2048 0.155E-02 783 F= -.10132352E+04 E0= -.10132352E+04 d E =-.419762E-03 trial-energy change: -0.000420 1 .order -0.000367 -0.000540 -0.000193 step: 0.2669(harm= 0.3302) dis= 0.00521 next Energy= -1013.235265 (dE=-0.446E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387540518E+04 0.55652E-04 -0.17519E-02 2016 0.198E-01 0.350E-02 DAV: 2 -0.100387543985E+04 -0.34672E-04 -0.38164E-04 2080 0.271E-02 0.180E-02 DAV: 3 -0.100387543812E+04 0.17294E-05 -0.38920E-06 1824 0.521E-03 784 F= -.10132353E+04 E0= -.10132353E+04 d E =-.492105E-03 curvature: -2.34 expect dE=-0.246E-02 dE for cont linesearch -0.725E-04 ZBRENT: increasing intervall opt : 0.3767 next Energy= -1013.235486 (dE=-0.667E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387523546E+04 0.20439E-03 -0.68398E-02 1856 0.392E-01 0.636E-02 DAV: 2 -0.100387536418E+04 -0.12872E-03 -0.14101E-03 2016 0.520E-02 0.331E-02 DAV: 3 -0.100387535781E+04 0.63704E-05 -0.19647E-05 1984 0.860E-03 785 F= -.10132354E+04 E0= -.10132354E+04 d E =-.593207E-03 curvature: -5.64 expect dE=-0.650E-02 dE for cont linesearch -0.380E-04 ZBRENT: increasing intervall opt : 0.5963 next Energy= -1013.235393 (dE=-0.575E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387452396E+04 0.84023E-03 -0.27378E-01 1792 0.785E-01 0.127E-01 DAV: 2 -0.100387504182E+04 -0.51786E-03 -0.56333E-03 1984 0.104E-01 0.662E-02 DAV: 3 -0.100387501478E+04 0.27045E-04 -0.85742E-05 2112 0.173E-02 0.384E-02 DAV: 4 -0.100387501253E+04 0.22414E-05 -0.76545E-05 2112 0.156E-02 786 F= -.10132354E+04 E0= -.10132354E+04 d E =-.610817E-03 curvature: 2.77 expect dE= 0.773E-02 dE for cont linesearch 0.477E-04 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.4611 next Energy= -1013.235437 (dE=-0.618E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387506432E+04 -0.49546E-04 -0.10388E-01 1856 0.484E-01 0.732E-02 DAV: 2 -0.100387526752E+04 -0.20320E-03 -0.21700E-03 2048 0.642E-02 0.393E-02 DAV: 3 -0.100387525676E+04 0.10758E-04 -0.28497E-05 2016 0.101E-02 0.232E-02 DAV: 4 -0.100387525588E+04 0.87688E-06 -0.26987E-05 2048 0.945E-03 787 F= -.10132354E+04 E0= -.10132354E+04 d E =-.630795E-03 curvature: -1.43 expect dE=-0.224E-02 dE for cont linesearch -0.858E-05 ZBRENT: bisectioning opt : 0.5287 next Energy= -1013.235486 (dE=-0.667E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387510087E+04 0.15588E-03 -0.25934E-02 1920 0.242E-01 0.362E-02 DAV: 2 -0.100387515086E+04 -0.49991E-04 -0.53945E-04 2080 0.321E-02 0.195E-02 DAV: 3 -0.100387514800E+04 0.28697E-05 -0.47721E-06 1792 0.501E-03 788 F= -.10132355E+04 E0= -.10132355E+04 d E =-.634590E-03 curvature: -6.06 expect dE=-0.122E-01 dE for cont linesearch -0.124E-05 trial: gam= 0.88713 g(F)= 0.202E-02 g(S)= 0.000E+00 ort =-0.102E-03 (trialstep = 0.275E+00) search vector abs. value= 0.417E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387452848E+04 0.62239E-03 -0.33243E-01 1792 0.876E-01 0.137E-01 DAV: 2 -0.100387515769E+04 -0.62921E-03 -0.68217E-03 2048 0.116E-01 0.724E-02 DAV: 3 -0.100387512843E+04 0.29257E-04 -0.10349E-04 2144 0.192E-02 0.429E-02 DAV: 4 -0.100387512625E+04 0.21846E-05 -0.92539E-05 2112 0.176E-02 789 F= -.10132359E+04 E0= -.10132359E+04 d E =-.430236E-03 trial-energy change: -0.000430 1 .order -0.000353 -0.000531 -0.000175 step: 0.3283(harm= 0.4106) dis= 0.00597 next Energy= -1013.235901 (dE=-0.448E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387507417E+04 0.54268E-04 -0.12597E-02 2016 0.170E-01 0.306E-02 DAV: 2 -0.100387509955E+04 -0.25383E-04 -0.27770E-04 2048 0.236E-02 0.155E-02 DAV: 3 -0.100387509876E+04 0.79161E-06 -0.24848E-06 1632 0.479E-03 790 F= -.10132359E+04 E0= -.10132359E+04 d E =-.489706E-03 curvature: -2.79 expect dE=-0.381E-02 dE for cont linesearch -0.758E-04 ZBRENT: increasing intervall opt : 0.4342 next Energy= -1013.236101 (dE=-0.648E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387493526E+04 0.16429E-03 -0.48971E-02 1856 0.337E-01 0.536E-02 DAV: 2 -0.100387502619E+04 -0.90928E-04 -0.99798E-04 1984 0.446E-02 0.279E-02 DAV: 3 -0.100387502258E+04 0.36051E-05 -0.13715E-05 1824 0.746E-03 791 F= -.10132360E+04 E0= -.10132360E+04 d E =-.587499E-03 curvature: -5.82 expect dE=-0.905E-02 dE for cont linesearch -0.754E-04 ZBRENT: increasing intervall opt : 0.6460 next Energy= -1013.236127 (dE=-0.673E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387441848E+04 0.60771E-03 -0.19601E-01 1792 0.673E-01 0.106E-01 DAV: 2 -0.100387478402E+04 -0.36554E-03 -0.39842E-03 1984 0.889E-02 0.560E-02 DAV: 3 -0.100387476793E+04 0.16089E-04 -0.61796E-05 2080 0.148E-02 0.331E-02 DAV: 4 -0.100387476766E+04 0.26364E-06 -0.52367E-05 2144 0.135E-02 792 F= -.10132361E+04 E0= -.10132361E+04 d E =-.680722E-03 curvature: -6.64 expect dE=-0.176E-01 dE for cont linesearch -0.108E-04 trial: gam= 1.15498 g(F)= 0.265E-02 g(S)= 0.000E+00 ort =-0.261E-03 (trialstep = 0.253E+00) search vector abs. value= 0.576E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387420031E+04 0.56762E-03 -0.38722E-01 1792 0.950E-01 0.152E-01 DAV: 2 -0.100387495710E+04 -0.75679E-03 -0.82096E-03 2080 0.128E-01 0.766E-02 DAV: 3 -0.100387492254E+04 0.34561E-04 -0.12822E-04 2048 0.215E-02 0.448E-02 DAV: 4 -0.100387492051E+04 0.20238E-05 -0.10161E-04 2112 0.180E-02 0.159E-02 DAV: 5 -0.100387492176E+04 -0.12436E-05 -0.18037E-05 2080 0.907E-03 793 F= -.10132367E+04 E0= -.10132367E+04 d E =-.583237E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000583 1 .order -0.000536 -0.000593 -0.000478 step: 1.0108(harm= 1.2996) dis= 0.02093 next Energy= -1013.237660 (dE=-0.153E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100386735173E+04 0.75688E-02 -0.34750E+00 1792 0.285E+00 0.449E-01 DAV: 2 -0.100387412932E+04 -0.67776E-02 -0.72960E-02 2112 0.381E-01 0.227E-01 DAV: 3 -0.100387380757E+04 0.32175E-03 -0.11230E-03 2112 0.625E-02 0.132E-01 DAV: 4 -0.100387375723E+04 0.50338E-04 -0.87326E-04 2112 0.523E-02 0.452E-02 DAV: 5 -0.100387376391E+04 -0.66749E-05 -0.17344E-04 2272 0.260E-02 0.186E-02 DAV: 6 -0.100387377086E+04 -0.69517E-05 -0.25362E-05 1952 0.867E-03 794 F= -.10132369E+04 E0= -.10132369E+04 d E =-.724528E-03 curvature: -14.73 expect dE=-0.957E-01 dE for cont linesearch -0.641E-03 ZBRENT: interpolating opt : 0.6653 next Energy= -1013.237132 (dE=-0.998E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387329037E+04 0.47353E-03 -0.71981E-01 1792 0.130E+00 0.202E-01 DAV: 2 -0.100387469374E+04 -0.14034E-02 -0.15195E-02 2080 0.174E-01 0.104E-01 DAV: 3 -0.100387462615E+04 0.67591E-04 -0.23777E-04 2176 0.287E-02 0.615E-02 DAV: 4 -0.100387461896E+04 0.71837E-05 -0.19373E-04 2112 0.245E-02 0.212E-02 DAV: 5 -0.100387462117E+04 -0.22092E-05 -0.34831E-05 2208 0.119E-02 795 F= -.10132371E+04 E0= -.10132371E+04 d E =-.985166E-03 curvature: -6.28 expect dE=-0.155E-01 dE for cont linesearch -0.219E-06 trial: gam= 1.00076 g(F)= 0.247E-02 g(S)= 0.000E+00 ort =-0.448E-04 (trialstep = 0.321E+00) search vector abs. value= 0.601E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387352574E+04 0.10932E-02 -0.67644E-01 1792 0.125E+00 0.188E-01 DAV: 2 -0.100387482767E+04 -0.13019E-02 -0.14227E-02 2112 0.167E-01 0.110E-01 DAV: 3 -0.100387475328E+04 0.74394E-04 -0.21713E-04 2176 0.267E-02 0.657E-02 DAV: 4 -0.100387473582E+04 0.17456E-04 -0.21711E-04 2112 0.260E-02 0.200E-02 DAV: 5 -0.100387473649E+04 -0.66141E-06 -0.40439E-05 2272 0.121E-02 796 F= -.10132377E+04 E0= -.10132377E+04 d E =-.552064E-03 trial-energy change: -0.000552 1 .order -0.000555 -0.000779 -0.000330 step: 0.5579(harm= 0.5579) dis= 0.01129 next Energy= -1013.237795 (dE=-0.676E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387384949E+04 0.88633E-03 -0.36531E-01 1792 0.917E-01 0.142E-01 DAV: 2 -0.100387456746E+04 -0.71797E-03 -0.77804E-03 2080 0.123E-01 0.802E-02 DAV: 3 -0.100387453152E+04 0.35940E-04 -0.11350E-04 2080 0.197E-02 0.480E-02 DAV: 4 -0.100387452642E+04 0.51048E-05 -0.11559E-04 2080 0.191E-02 0.149E-02 DAV: 5 -0.100387452721E+04 -0.79644E-06 -0.20160E-05 2048 0.907E-03 797 F= -.10132378E+04 E0= -.10132378E+04 d E =-.664896E-03 curvature: -6.92 expect dE=-0.190E-01 dE for cont linesearch -0.251E-06 trial: gam= 1.07888 g(F)= 0.274E-02 g(S)= 0.000E+00 ort =-0.467E-04 (trialstep = 0.305E+00) search vector abs. value= 0.726E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387355550E+04 0.97092E-03 -0.68633E-01 1792 0.127E+00 0.194E-01 DAV: 2 -0.100387489597E+04 -0.13405E-02 -0.14400E-02 2048 0.169E-01 0.102E-01 DAV: 3 -0.100387483275E+04 0.63221E-04 -0.20975E-04 2112 0.274E-02 0.605E-02 DAV: 4 -0.100387482805E+04 0.47002E-05 -0.20020E-04 2144 0.249E-02 0.211E-02 DAV: 5 -0.100387482906E+04 -0.10065E-05 -0.37253E-05 2176 0.125E-02 798 F= -.10132384E+04 E0= -.10132384E+04 d E =-.643229E-03 trial-energy change: -0.000643 1 .order -0.000652 -0.000822 -0.000481 step: 0.7368(harm= 0.7368) dis= 0.01712 next Energy= -1013.238776 (dE=-0.992E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387209019E+04 0.27379E-02 -0.13707E+00 1792 0.179E+00 0.274E-01 DAV: 2 -0.100387476395E+04 -0.26738E-02 -0.28685E-02 2048 0.239E-01 0.145E-01 DAV: 3 -0.100387463662E+04 0.12732E-03 -0.42005E-04 2080 0.386E-02 0.853E-02 DAV: 4 -0.100387462408E+04 0.12543E-04 -0.39864E-04 2112 0.351E-02 0.296E-02 DAV: 5 -0.100387462541E+04 -0.13291E-05 -0.76824E-05 2208 0.177E-02 799 F= -.10132387E+04 E0= -.10132387E+04 d E =-.923709E-03 curvature: -9.93 expect dE=-0.371E-01 dE for cont linesearch -0.183E-05 trial: gam= 1.36535 g(F)= 0.373E-02 g(S)= 0.000E+00 ort =-0.116E-03 (trialstep = 0.205E+00) search vector abs. value= 0.139E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387381026E+04 0.81382E-03 -0.60799E-01 1792 0.119E+00 0.182E-01 DAV: 2 -0.100387500437E+04 -0.11941E-02 -0.12778E-02 2016 0.160E-01 0.941E-02 DAV: 3 -0.100387495137E+04 0.53001E-04 -0.18356E-04 2208 0.259E-02 0.558E-02 DAV: 4 -0.100387495032E+04 0.10445E-05 -0.17131E-04 2112 0.232E-02 0.192E-02 DAV: 5 -0.100387495272E+04 -0.23982E-05 -0.32078E-05 2240 0.120E-02 800 F= -.10132393E+04 E0= -.10132393E+04 d E =-.588775E-03 trial-energy change: -0.000589 1 .order -0.000601 -0.000733 -0.000469 step: 0.5687(harm= 0.5687) dis= 0.01804 next Energy= -1013.239725 (dE=-0.102E-02)