Using device 0 (rank 0, local rank 0, local size 4) : Tesla V100-PCIE-16GB
Using device 2 (rank 2, local rank 2, local size 4) : Tesla V100-PCIE-16GB
Using device 1 (rank 1, local rank 1, local size 4) : Tesla V100-PCIE-16GB
Using device 3 (rank 3, local rank 3, local size 4) : Tesla V100-PCIE-16GB
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR SiO C N B H
POSCAR found : 6 types and 94 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 50 x 50 x 50...
creating 32 CUFFT plans with grid size 50 x 50 x 50...
creating 32 CUFFT plans with grid size 50 x 50 x 50...
creating 32 CUFFT plans with grid size 50 x 50 x 50...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.197006086557E+04 0.19701E+04 -0.16349E+05 3840 0.117E+03
DAV: 2 -0.501754971567E+03 -0.24718E+04 -0.23934E+04 4688 0.293E+02
DAV: 3 -0.701823398955E+03 -0.20007E+03 -0.19865E+03 4520 0.893E+01
DAV: 4 -0.706000194773E+03 -0.41768E+01 -0.41594E+01 4584 0.135E+01
DAV: 5 -0.706117812597E+03 -0.11762E+00 -0.11745E+00 4600 0.210E+00 0.643E+01
DAV: 6 -0.626257556487E+03 0.79860E+02 -0.32269E+02 4344 0.326E+01 0.308E+01
DAV: 7 -0.624495453188E+03 0.17621E+01 -0.14434E+01 4768 0.778E+00 0.135E+01
DAV: 8 -0.624013148141E+03 0.48231E+00 -0.21669E+00 4528 0.372E+00 0.548E+00
DAV: 9 -0.623975289478E+03 0.37859E-01 -0.42922E-01 4600 0.166E+00 0.111E+00
DAV: 10 -0.623989852885E+03 -0.14563E-01 -0.62204E-02 4456 0.648E-01 0.657E-01
DAV: 11 -0.623996347854E+03 -0.64950E-02 -0.17614E-02 4432 0.363E-01 0.328E-01
DAV: 12 -0.623999288736E+03 -0.29409E-02 -0.46276E-03 4360 0.192E-01 0.138E-01
DAV: 13 -0.624000121869E+03 -0.83313E-03 -0.15643E-03 4672 0.125E-01 0.473E-02
DAV: 14 -0.624000237372E+03 -0.11550E-03 -0.43115E-04 4512 0.534E-02 0.319E-02
DAV: 15 -0.624000258117E+03 -0.20745E-04 -0.66256E-05 4248 0.242E-02 0.141E-02
DAV: 16 -0.624000264018E+03 -0.59005E-05 -0.23008E-05 3008 0.153E-02
1 F= -.62400026E+03 E0= -.62398266E+03 d E =-.624000E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.264E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.264E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.607917720998E+03 0.16083E+02 -0.20039E+03 4000 0.864E+01 0.226E+01
DAV: 2 -0.622803543502E+03 -0.14886E+02 -0.16567E+02 4368 0.201E+01 0.115E+01
DAV: 3 -0.620504398085E+03 0.22991E+01 -0.77787E+00 4672 0.825E+00 0.706E+00
DAV: 4 -0.620151195147E+03 0.35320E+00 -0.63482E+00 4352 0.567E+00 0.391E+00
DAV: 5 -0.620087953133E+03 0.63242E-01 -0.95340E-01 4720 0.220E+00 0.247E+00
DAV: 6 -0.620011530223E+03 0.76423E-01 -0.23980E-01 4432 0.164E+00 0.795E-01
DAV: 7 -0.620011572961E+03 -0.42738E-04 -0.15593E-01 4496 0.863E-01 0.429E-01
DAV: 8 -0.620009354100E+03 0.22189E-02 -0.23811E-02 4496 0.362E-01 0.244E-01
DAV: 9 -0.620007101645E+03 0.22525E-02 -0.66200E-03 4560 0.255E-01 0.115E-01
DAV: 10 -0.620007118190E+03 -0.16544E-04 -0.32024E-03 4672 0.183E-01 0.109E-01
DAV: 11 -0.620006949140E+03 0.16905E-03 -0.12889E-03 4472 0.808E-02 0.875E-02
DAV: 12 -0.620006928348E+03 0.20792E-04 -0.19983E-04 4464 0.338E-02 0.532E-02
DAV: 13 -0.620006890771E+03 0.37577E-04 -0.18011E-04 4544 0.390E-02 0.265E-02
DAV: 14 -0.620006886366E+03 0.44044E-05 -0.76046E-05 4432 0.245E-02
2 F= -.62000689E+03 E0= -.61999582E+03 d E =0.399338E+01
trial-energy change: 3.993378 1 .order -6.582865 -26.376880 13.211150
step: 0.6663(harm= 0.6663) dis= 0.51785 next Energy= -632.787513 (dE=-0.879E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.622931450741E+03 -0.29246E+01 -0.30168E+02 3840 0.291E+01 0.598E+00
DAV: 2 -0.624109040522E+03 -0.11776E+01 -0.16624E+01 4528 0.607E+00 0.425E+00
DAV: 3 -0.623921971032E+03 0.18707E+00 -0.65760E-01 4504 0.185E+00 0.276E+00
DAV: 4 -0.623865612230E+03 0.56359E-01 -0.39293E-01 4288 0.121E+00 0.129E+00
DAV: 5 -0.623854078233E+03 0.11534E-01 -0.39686E-02 4888 0.731E-01 0.601E-01
DAV: 6 -0.623852798867E+03 0.12794E-02 -0.21788E-02 4464 0.366E-01 0.229E-01
DAV: 7 -0.623852549805E+03 0.24906E-03 -0.46181E-03 4424 0.162E-01 0.126E-01
DAV: 8 -0.623852506282E+03 0.43523E-04 -0.78778E-04 4520 0.634E-02 0.520E-02
DAV: 9 -0.623852498382E+03 0.78994E-05 -0.93854E-05 4528 0.361E-02
3 F= -.62385250E+03 E0= -.62384202E+03 d E =0.147766E+00
curvature: -0.33 expect dE=-0.369E+01 dE for cont linesearch -0.119E+01
ZBRENT: interpolating
opt : 0.4871 next Energy= -624.722315 (dE=-0.722E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.625195440888E+03 -0.13429E+01 -0.91519E+01 3840 0.178E+01 0.316E+00
DAV: 2 -0.625424263327E+03 -0.22882E+00 -0.35236E+00 4488 0.325E+00 0.183E+00
DAV: 3 -0.625392142488E+03 0.32121E-01 -0.12898E-01 4528 0.858E-01 0.123E+00
DAV: 4 -0.625374328836E+03 0.17814E-01 -0.12918E-01 4368 0.814E-01 0.471E-01
DAV: 5 -0.625370835188E+03 0.34936E-02 -0.18838E-02 5136 0.434E-01 0.257E-01
DAV: 6 -0.625370785793E+03 0.49395E-04 -0.99314E-03 4400 0.257E-01 0.159E-01
DAV: 7 -0.625370666939E+03 0.11885E-03 -0.80738E-04 4528 0.863E-02 0.813E-02
DAV: 8 -0.625370619012E+03 0.47927E-04 -0.42763E-04 4560 0.607E-02 0.373E-02
DAV: 9 -0.625370604103E+03 0.14909E-04 -0.83214E-05 4704 0.335E-02 0.188E-02
DAV: 10 -0.625370604693E+03 -0.58988E-06 -0.64151E-05 4432 0.203E-02
4 F= -.62537060E+03 E0= -.62536048E+03 d E =-.137034E+01
curvature: -0.24 expect dE=-0.149E+01 dE for cont linesearch -0.464E+00
ZBRENT: bisectioning
opt : 0.2435 next Energy= -626.664120 (dE=-0.266E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.625933621364E+03 -0.56302E+00 -0.17534E+02 3840 0.263E+01 0.577E+00
DAV: 2 -0.626519146940E+03 -0.58553E+00 -0.79220E+00 4504 0.510E+00 0.277E+00
DAV: 3 -0.626444102634E+03 0.75044E-01 -0.24491E-01 4600 0.125E+00 0.196E+00
DAV: 4 -0.626403100716E+03 0.41002E-01 -0.24965E-01 4416 0.117E+00 0.762E-01
DAV: 5 -0.626394703947E+03 0.83968E-02 -0.28530E-02 5256 0.612E-01 0.393E-01
DAV: 6 -0.626393797603E+03 0.90634E-03 -0.21135E-02 5264 0.435E-01 0.164E-01
DAV: 7 -0.626393790783E+03 0.68205E-05 -0.45761E-03 4696 0.176E-01 0.137E-01
DAV: 8 -0.626393616331E+03 0.17445E-03 -0.10959E-03 4488 0.858E-02 0.621E-02
DAV: 9 -0.626393554528E+03 0.61804E-04 -0.16746E-04 4640 0.505E-02 0.271E-02
DAV: 10 -0.626393529300E+03 0.25227E-04 -0.14734E-04 4960 0.393E-02 0.156E-02
DAV: 11 -0.626393509738E+03 0.19562E-04 -0.49752E-05 4240 0.224E-02 0.135E-02
DAV: 12 -0.626393493799E+03 0.15939E-04 -0.18575E-05 3040 0.143E-02 0.123E-02
DAV: 13 -0.626393508141E+03 -0.14342E-04 -0.13174E-05 2960 0.109E-02 0.146E-02
DAV: 14 -0.626393519185E+03 -0.11044E-04 -0.97930E-06 2984 0.108E-02 0.146E-02
DAV: 15 -0.626393600345E+03 -0.81160E-04 -0.45879E-04 4912 0.809E-02 0.145E-02
DAV: 16 -0.626393637575E+03 -0.37230E-04 -0.20802E-04 4488 0.286E-02 0.259E-02
DAV: 17 -0.626393621191E+03 0.16384E-04 -0.31120E-05 3240 0.135E-02 0.328E-02
DAV: 18 -0.626393476723E+03 0.14447E-03 -0.68220E-04 4752 0.956E-02 0.346E-02
DAV: 19 -0.626393367849E+03 0.10887E-03 -0.61951E-04 4552 0.733E-02 0.406E-02
DAV: 20 -0.626393302097E+03 0.65752E-04 -0.23983E-04 4568 0.436E-02 0.345E-02
DAV: 21 -0.626393393107E+03 -0.91010E-04 -0.17502E-04 4456 0.390E-02 0.248E-02
DAV: 22 -0.626393476947E+03 -0.83840E-04 -0.26083E-04 4552 0.509E-02 0.201E-02
DAV: 23 -0.626393555556E+03 -0.78609E-04 -0.44867E-04 4448 0.683E-02 0.236E-02
DAV: 24 -0.626393719711E+03 -0.16415E-03 -0.79197E-04 4624 0.909E-02 0.381E-02
DAV: 25 -0.626393704009E+03 0.15702E-04 -0.24683E-04 4312 0.321E-02 0.245E-02
DAV: 26 -0.626393655918E+03 0.48092E-04 -0.34203E-05 3104 0.191E-02 0.192E-02
DAV: 27 -0.626393615839E+03 0.40079E-04 -0.58202E-05 3496 0.225E-02 0.152E-02
DAV: 28 -0.626393595923E+03 0.19916E-04 -0.41401E-05 4056 0.190E-02 0.135E-02
DAV: 29 -0.626393589421E+03 0.65017E-05 -0.10757E-05 2472 0.944E-03
5 F= -.62639359E+03 E0= -.62638319E+03 d E =-.239333E+01
curvature: -0.68 expect dE=-0.186E+01 dE for cont linesearch -0.107E-02
trial: gam= 0.11133 g(F)= 0.273E+01 g(S)= 0.000E+00 ort =-0.204E+00 (trialstep = 0.849E+00)
search vector abs. value= 0.301E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.626101662064E+03 0.29193E+00 -0.21708E+02 3840 0.334E+01 0.554E+00
DAV: 2 -0.626623857430E+03 -0.52220E+00 -0.77485E+00 4536 0.556E+00 0.300E+00
DAV: 3 -0.626478471280E+03 0.14539E+00 -0.32333E-01 4592 0.162E+00 0.176E+00
DAV: 4 -0.626436031677E+03 0.42440E-01 -0.30376E-01 4440 0.148E+00 0.672E-01
DAV: 5 -0.626432122221E+03 0.39095E-02 -0.58293E-02 5032 0.696E-01 0.498E-01
DAV: 6 -0.626431605745E+03 0.51648E-03 -0.18549E-02 4432 0.345E-01 0.253E-01
DAV: 7 -0.626431092415E+03 0.51333E-03 -0.16873E-03 4816 0.136E-01 0.166E-01
DAV: 8 -0.626430878103E+03 0.21431E-03 -0.14951E-03 4528 0.117E-01 0.761E-02
DAV: 9 -0.626430799044E+03 0.79059E-04 -0.32410E-04 5192 0.610E-02 0.394E-02
DAV: 10 -0.626430787742E+03 0.11302E-04 -0.21618E-04 4592 0.390E-02 0.199E-02
DAV: 11 -0.626430783309E+03 0.44331E-05 -0.20251E-05 3488 0.184E-02
6 F= -.62643078E+03 E0= -.62641243E+03 d E =-.371939E-01
trial-energy change: -0.037194 1 .order -0.153016 -2.300231 1.994198
step: 0.4203(harm= 0.4546) dis= 0.05782 next Energy= -626.949040 (dE=-0.555E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.626861177557E+03 -0.43039E+00 -0.55243E+01 3840 0.166E+01 0.282E+00
DAV: 2 -0.626983367626E+03 -0.12219E+00 -0.19077E+00 4528 0.282E+00 0.148E+00
DAV: 3 -0.626950406429E+03 0.32961E-01 -0.76280E-02 4600 0.814E-01 0.922E-01
DAV: 4 -0.626940081077E+03 0.10325E-01 -0.76602E-02 4440 0.715E-01 0.366E-01
DAV: 5 -0.626938803924E+03 0.12772E-02 -0.13205E-02 5168 0.352E-01 0.242E-01
DAV: 6 -0.626938863004E+03 -0.59079E-04 -0.53987E-03 4424 0.194E-01 0.126E-01
DAV: 7 -0.626938721612E+03 0.14139E-03 -0.65231E-04 4864 0.785E-02 0.837E-02
DAV: 8 -0.626938679574E+03 0.42037E-04 -0.43094E-04 4504 0.534E-02 0.368E-02
DAV: 9 -0.626938661959E+03 0.17615E-04 -0.42135E-05 4208 0.263E-02 0.170E-02
DAV: 10 -0.626938659852E+03 0.21068E-05 -0.49538E-05 4400 0.199E-02
7 F= -.62693866E+03 E0= -.62692041E+03 d E =-.545070E+00
curvature: -0.25 expect dE=-0.223E+00 dE for cont linesearch -0.477E-05
trial: gam= 0.25718 g(F)= 0.887E+00 g(S)= 0.000E+00 ort = 0.757E-02 (trialstep = 0.763E+00)
search vector abs. value= 0.109E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627141456635E+03 -0.20279E+00 -0.92545E+01 3840 0.219E+01 0.316E+00
DAV: 2 -0.627324804481E+03 -0.18335E+00 -0.22788E+00 4496 0.307E+00 0.123E+00
DAV: 3 -0.627297797466E+03 0.27007E-01 -0.54792E-02 4608 0.647E-01 0.703E-01
DAV: 4 -0.627289806229E+03 0.79912E-02 -0.45030E-02 4464 0.562E-01 0.215E-01
DAV: 5 -0.627290074578E+03 -0.26835E-03 -0.94851E-03 4544 0.262E-01 0.172E-01
DAV: 6 -0.627290140404E+03 -0.65826E-04 -0.21179E-03 4488 0.114E-01 0.906E-02
DAV: 7 -0.627290076820E+03 0.63583E-04 -0.23026E-04 4504 0.458E-02 0.624E-02
DAV: 8 -0.627290059803E+03 0.17017E-04 -0.16205E-04 4608 0.383E-02 0.250E-02
DAV: 9 -0.627290052324E+03 0.74789E-05 -0.38380E-05 4040 0.219E-02
8 F= -.62729005E+03 E0= -.62727199E+03 d E =-.351392E+00
trial-energy change: -0.351392 1 .order -0.344677 -0.678584 -0.010771
step: 0.7746(harm= 0.7753) dis= 0.04578 next Energy= -627.290134 (dE=-0.351E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627290096789E+03 -0.36986E-04 -0.21497E-02 3976 0.337E-01 0.479E-02
DAV: 2 -0.627290138569E+03 -0.41779E-04 -0.54222E-04 4496 0.479E-02 0.200E-02
DAV: 3 -0.627290130510E+03 0.80585E-05 -0.11579E-05 3024 0.110E-02
9 F= -.62729013E+03 E0= -.62727208E+03 d E =-.351471E+00
curvature: -0.47 expect dE=-0.371E+00 dE for cont linesearch -0.143E-06
trial: gam= 0.89732 g(F)= 0.783E+00 g(S)= 0.000E+00 ort = 0.574E-03 (trialstep = 0.502E+00)
search vector abs. value= 0.166E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627488820393E+03 -0.19868E+00 -0.53280E+01 3840 0.167E+01 0.182E+00
DAV: 2 -0.627585997989E+03 -0.97178E-01 -0.11831E+00 4488 0.221E+00 0.916E-01
DAV: 3 -0.627574294990E+03 0.11703E-01 -0.26222E-02 4608 0.471E-01 0.565E-01
DAV: 4 -0.627569959334E+03 0.43357E-02 -0.25568E-02 4472 0.463E-01 0.179E-01
DAV: 5 -0.627570064120E+03 -0.10479E-03 -0.57141E-03 4488 0.199E-01 0.136E-01
DAV: 6 -0.627570056521E+03 0.75988E-05 -0.20901E-03 4488 0.117E-01 0.667E-02
DAV: 7 -0.627570027317E+03 0.29204E-04 -0.20246E-04 4664 0.439E-02 0.432E-02
DAV: 8 -0.627570017443E+03 0.98742E-05 -0.10554E-04 4576 0.293E-02 0.177E-02
DAV: 9 -0.627570014104E+03 0.33391E-05 -0.14023E-05 3048 0.142E-02
10 F= -.62757001E+03 E0= -.62755165E+03 d E =-.279884E+00
trial-energy change: -0.279884 1 .order -0.279517 -0.393404 -0.165629
step: 0.8675(harm= 0.8675) dis= 0.06903 next Energy= -627.629867 (dE=-0.340E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627586154574E+03 -0.16137E-01 -0.28245E+01 3840 0.122E+01 0.133E+00
DAV: 2 -0.627637246743E+03 -0.51092E-01 -0.62650E-01 4480 0.161E+00 0.662E-01
DAV: 3 -0.627630926439E+03 0.63203E-02 -0.13680E-02 4608 0.340E-01 0.407E-01
DAV: 4 -0.627628605857E+03 0.23206E-02 -0.13909E-02 4480 0.340E-01 0.128E-01
DAV: 5 -0.627628669972E+03 -0.64115E-04 -0.31479E-03 4480 0.146E-01 0.101E-01
DAV: 6 -0.627628660520E+03 0.94517E-05 -0.11382E-03 4496 0.867E-02 0.489E-02
DAV: 7 -0.627628645543E+03 0.14978E-04 -0.10844E-04 4504 0.318E-02 0.317E-02
DAV: 8 -0.627628639690E+03 0.58529E-05 -0.55333E-05 4472 0.215E-02
11 F= -.62762864E+03 E0= -.62761026E+03 d E =-.338509E+00
curvature: -0.92 expect dE=-0.821E+00 dE for cont linesearch -0.379E-04
trial: gam= 1.15332 g(F)= 0.892E+00 g(S)= 0.000E+00 ort =-0.827E-02 (trialstep = 0.310E+00)
search vector abs. value= 0.308E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627791266986E+03 -0.16262E+00 -0.33277E+01 3840 0.132E+01 0.150E+00
DAV: 2 -0.627852854463E+03 -0.61587E-01 -0.75484E-01 4472 0.178E+00 0.719E-01
DAV: 3 -0.627846099666E+03 0.67548E-02 -0.16733E-02 4600 0.354E-01 0.450E-01
DAV: 4 -0.627843955731E+03 0.21439E-02 -0.13778E-02 4448 0.327E-01 0.143E-01
DAV: 5 -0.627844069044E+03 -0.11331E-03 -0.29279E-03 4440 0.138E-01 0.956E-02
DAV: 6 -0.627844109207E+03 -0.40163E-04 -0.10069E-03 4472 0.802E-02 0.462E-02
DAV: 7 -0.627844089916E+03 0.19291E-04 -0.11911E-04 4408 0.304E-02 0.301E-02
DAV: 8 -0.627844090321E+03 -0.40511E-06 -0.52519E-05 4368 0.175E-02
12 F= -.62784409E+03 E0= -.62782571E+03 d E =-.215451E+00
trial-energy change: -0.215451 1 .order -0.215773 -0.273539 -0.158008
step: 0.7342(harm= 0.7342) dis= 0.09381 next Energy= -627.952465 (dE=-0.324E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.627853920794E+03 -0.98309E-02 -0.62290E+01 3840 0.181E+01 0.208E+00
DAV: 2 -0.627970079187E+03 -0.11616E+00 -0.14231E+00 4440 0.246E+00 0.983E-01
DAV: 3 -0.627957368806E+03 0.12710E-01 -0.31942E-02 4600 0.491E-01 0.619E-01
DAV: 4 -0.627953280722E+03 0.40881E-02 -0.25545E-02 4448 0.448E-01 0.198E-01
DAV: 5 -0.627953499860E+03 -0.21914E-03 -0.54426E-03 4424 0.188E-01 0.133E-01
DAV: 6 -0.627953570798E+03 -0.70938E-04 -0.18334E-03 4496 0.108E-01 0.640E-02
DAV: 7 -0.627953537912E+03 0.32887E-04 -0.21418E-04 4368 0.405E-02 0.417E-02
DAV: 8 -0.627953538215E+03 -0.30372E-06 -0.90989E-05 4544 0.232E-02
13 F= -.62795354E+03 E0= -.62793516E+03 d E =-.324899E+00
curvature: -1.28 expect dE=-0.129E+01 dE for cont linesearch -0.323E-04
trial: gam= 1.04382 g(F)= 0.100E+01 g(S)= 0.000E+00 ort = 0.881E-02 (trialstep = 0.278E+00)
search vector abs. value= 0.438E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.628136785002E+03 -0.18325E+00 -0.33033E+01 3840 0.132E+01 0.136E+00
DAV: 2 -0.628197949674E+03 -0.61165E-01 -0.73627E-01 4368 0.176E+00 0.734E-01
DAV: 3 -0.628191804731E+03 0.61449E-02 -0.15037E-02 4576 0.329E-01 0.462E-01
DAV: 4 -0.628189744036E+03 0.20607E-02 -0.14203E-02 4408 0.335E-01 0.143E-01
DAV: 5 -0.628189808057E+03 -0.64022E-04 -0.31764E-03 4592 0.147E-01 0.104E-01
DAV: 6 -0.628189811918E+03 -0.38605E-05 -0.11286E-03 4480 0.867E-02 0.486E-02
DAV: 7 -0.628189798424E+03 0.13494E-04 -0.11495E-04 4560 0.302E-02 0.277E-02
DAV: 8 -0.628189795945E+03 0.24784E-05 -0.39857E-05 4312 0.174E-02
14 F= -.62818980E+03 E0= -.62817145E+03 d E =-.236258E+00
trial-energy change: -0.236258 1 .order -0.235628 -0.281614 -0.189642
step: 0.7909(harm= 0.8509) dis= 0.14637 next Energy= -628.368805 (dE=-0.415E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.628178748520E+03 0.11050E-01 -0.11298E+02 3840 0.243E+01 0.279E+00
DAV: 2 -0.628393955043E+03 -0.21521E+00 -0.26075E+00 4448 0.331E+00 0.139E+00
DAV: 3 -0.628371788688E+03 0.22166E-01 -0.56590E-02 4592 0.619E-01 0.904E-01
DAV: 4 -0.628364059055E+03 0.77296E-02 -0.44173E-02 4416 0.586E-01 0.277E-01
DAV: 5 -0.628364360348E+03 -0.30129E-03 -0.99089E-03 4616 0.261E-01 0.184E-01
DAV: 6 -0.628364411943E+03 -0.51595E-04 -0.33361E-03 4496 0.150E-01 0.894E-02
DAV: 7 -0.628364371490E+03 0.40453E-04 -0.37012E-04 4928 0.571E-02 0.496E-02
DAV: 8 -0.628364365374E+03 0.61167E-05 -0.11002E-04 4496 0.290E-02 0.207E-02
DAV: 9 -0.628364359497E+03 0.58765E-05 -0.24018E-05 3432 0.198E-02
15 F= -.62836436E+03 E0= -.62834605E+03 d E =-.410821E+00
curvature: -1.82 expect dE=-0.147E+01 dE for cont linesearch -0.396E-03
trial: gam= 0.65418 g(F)= 0.808E+00 g(S)= 0.000E+00 ort =-0.309E-01 (trialstep = 0.380E+00)
search vector abs. value= 0.264E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.628521218201E+03 -0.15685E+00 -0.40499E+01 3840 0.146E+01 0.165E+00
DAV: 2 -0.628592938580E+03 -0.71720E-01 -0.90574E-01 4496 0.197E+00 0.779E-01
DAV: 3 -0.628583436312E+03 0.95023E-02 -0.20600E-02 4600 0.384E-01 0.465E-01
DAV: 4 -0.628580000476E+03 0.34358E-02 -0.16064E-02 4504 0.387E-01 0.129E-01
DAV: 5 -0.628580221019E+03 -0.22054E-03 -0.47120E-03 4544 0.171E-01 0.121E-01
DAV: 6 -0.628580164180E+03 0.56838E-04 -0.83812E-04 4504 0.717E-02 0.691E-02
DAV: 7 -0.628580121364E+03 0.42816E-04 -0.74520E-05 4536 0.292E-02 0.383E-02
DAV: 8 -0.628580099519E+03 0.21845E-04 -0.52913E-05 4504 0.301E-02 0.119E-02
DAV: 9 -0.628580097787E+03 0.17319E-05 -0.29852E-05 3544 0.182E-02
16 F= -.62858010E+03 E0= -.62856181E+03 d E =-.215738E+00
trial-energy change: -0.215738 1 .order -0.215540 -0.299756 -0.131324
step: 0.6771(harm= 0.6771) dis= 0.11523 next Energy= -628.631094 (dE=-0.267E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.628594577330E+03 -0.14478E-01 -0.24737E+01 3840 0.114E+01 0.128E+00
DAV: 2 -0.628637425010E+03 -0.42848E-01 -0.54921E-01 4536 0.153E+00 0.608E-01
DAV: 3 -0.628631481718E+03 0.59433E-02 -0.12748E-02 4600 0.301E-01 0.359E-01
DAV: 4 -0.628629389826E+03 0.20919E-02 -0.98242E-03 4528 0.302E-01 0.993E-02
DAV: 5 -0.628629530361E+03 -0.14053E-03 -0.29002E-03 4520 0.133E-01 0.943E-02
DAV: 6 -0.628629494900E+03 0.35461E-04 -0.49285E-04 4504 0.549E-02 0.541E-02
DAV: 7 -0.628629467388E+03 0.27512E-04 -0.45235E-05 4408 0.229E-02 0.300E-02
DAV: 8 -0.628629453775E+03 0.13613E-04 -0.32563E-05 3864 0.241E-02 0.903E-03
DAV: 9 -0.628629452827E+03 0.94803E-06 -0.18354E-05 2984 0.144E-02
17 F= -.62862945E+03 E0= -.62861119E+03 d E =-.265093E+00
curvature: -1.14 expect dE=-0.688E+00 dE for cont linesearch -0.665E-04
trial: gam= 0.57307 g(F)= 0.605E+00 g(S)= 0.000E+00 ort =-0.124E-01 (trialstep = 0.440E+00)
search vector abs. value= 0.146E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.628766852618E+03 -0.13740E+00 -0.30340E+01 3840 0.129E+01 0.159E+00
DAV: 2 -0.628823921037E+03 -0.57068E-01 -0.73359E-01 4480 0.181E+00 0.716E-01
DAV: 3 -0.628815797413E+03 0.81236E-02 -0.18347E-02 4608 0.364E-01 0.428E-01
DAV: 4 -0.628812744100E+03 0.30533E-02 -0.15943E-02 4528 0.346E-01 0.135E-01
DAV: 5 -0.628812726732E+03 0.17368E-04 -0.33720E-03 4512 0.162E-01 0.107E-01
DAV: 6 -0.628812701583E+03 0.25148E-04 -0.12242E-03 4488 0.952E-02 0.542E-02
DAV: 7 -0.628812676558E+03 0.25025E-04 -0.12644E-04 4536 0.344E-02 0.351E-02
DAV: 8 -0.628812661604E+03 0.14954E-04 -0.62224E-05 4528 0.257E-02 0.130E-02
DAV: 9 -0.628812658914E+03 0.26899E-05 -0.13614E-05 2976 0.143E-02
18 F= -.62881266E+03 E0= -.62879438E+03 d E =-.183206E+00
trial-energy change: -0.183206 1 .order -0.183122 -0.263142 -0.103102
step: 0.7231(harm= 0.7231) dis= 0.08156 next Energy= -628.845785 (dE=-0.216E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.628826094357E+03 -0.13433E-01 -0.12629E+01 3840 0.832E+00 0.102E+00
DAV: 2 -0.628849823390E+03 -0.23729E-01 -0.30588E-01 4480 0.117E+00 0.465E-01
DAV: 3 -0.628846368221E+03 0.34552E-02 -0.76035E-03 4608 0.235E-01 0.277E-01
DAV: 4 -0.628845071644E+03 0.12966E-02 -0.68611E-03 4520 0.227E-01 0.877E-02
DAV: 5 -0.628845064160E+03 0.74846E-05 -0.14536E-03 4528 0.106E-01 0.706E-02
DAV: 6 -0.628845051890E+03 0.12270E-04 -0.53050E-04 4496 0.628E-02 0.354E-02
DAV: 7 -0.628845040903E+03 0.10987E-04 -0.55865E-05 4472 0.227E-02 0.233E-02
DAV: 8 -0.628845033886E+03 0.70171E-05 -0.24684E-05 3448 0.171E-02
19 F= -.62884503E+03 E0= -.62882675E+03 d E =-.215581E+00
curvature: -0.88 expect dE=-0.410E+00 dE for cont linesearch -0.260E-04
trial: gam= 0.76422 g(F)= 0.465E+00 g(S)= 0.000E+00 ort =-0.656E-02 (trialstep = 0.496E+00)
search vector abs. value= 0.131E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.628962210634E+03 -0.11717E+00 -0.28936E+01 3840 0.126E+01 0.127E+00
DAV: 2 -0.629011946742E+03 -0.49736E-01 -0.62340E-01 4496 0.167E+00 0.657E-01
DAV: 3 -0.629006937826E+03 0.50089E-02 -0.15262E-02 4608 0.315E-01 0.406E-01
DAV: 4 -0.629005021496E+03 0.19163E-02 -0.11756E-02 4504 0.315E-01 0.123E-01
DAV: 5 -0.629005118874E+03 -0.97378E-04 -0.27928E-03 4528 0.135E-01 0.100E-01
DAV: 6 -0.629005084011E+03 0.34863E-04 -0.94659E-04 4520 0.801E-02 0.501E-02
DAV: 7 -0.629005069597E+03 0.14414E-04 -0.98399E-05 4424 0.273E-02 0.258E-02
DAV: 8 -0.629005067267E+03 0.23293E-05 -0.30316E-05 3712 0.169E-02
20 F= -.62900507E+03 E0= -.62898676E+03 d E =-.160033E+00
trial-energy change: -0.160033 1 .order -0.159917 -0.228209 -0.091626
step: 0.8295(harm= 0.8295) dis= 0.07670 next Energy= -629.035685 (dE=-0.191E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629015564485E+03 -0.10495E-01 -0.13048E+01 3840 0.847E+00 0.847E-01
DAV: 2 -0.629037893802E+03 -0.22329E-01 -0.27997E-01 4504 0.112E+00 0.439E-01
DAV: 3 -0.629035638425E+03 0.22554E-02 -0.68458E-03 4608 0.211E-01 0.271E-01
DAV: 4 -0.629034767373E+03 0.87105E-03 -0.52239E-03 4488 0.211E-01 0.813E-02
DAV: 5 -0.629034816530E+03 -0.49157E-04 -0.12747E-03 4528 0.913E-02 0.667E-02
DAV: 6 -0.629034800939E+03 0.15590E-04 -0.41396E-04 4536 0.529E-02 0.340E-02
DAV: 7 -0.629034793716E+03 0.72231E-05 -0.41775E-05 3824 0.181E-02
21 F= -.62903479E+03 E0= -.62901648E+03 d E =-.189760E+00
curvature: -1.18 expect dE=-0.444E+00 dE for cont linesearch -0.415E-04
trial: gam= 0.81147 g(F)= 0.377E+00 g(S)= 0.000E+00 ort =-0.678E-02 (trialstep = 0.563E+00)
search vector abs. value= 0.123E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629072423386E+03 -0.37622E-01 -0.35345E+01 3840 0.140E+01 0.151E+00
DAV: 2 -0.629140492292E+03 -0.68069E-01 -0.84095E-01 4504 0.195E+00 0.779E-01
DAV: 3 -0.629133546272E+03 0.69460E-02 -0.20457E-02 4624 0.374E-01 0.484E-01
DAV: 4 -0.629131156251E+03 0.23900E-02 -0.20631E-02 4464 0.392E-01 0.167E-01
DAV: 5 -0.629131050222E+03 0.10603E-03 -0.37945E-03 4592 0.169E-01 0.126E-01
DAV: 6 -0.629131013235E+03 0.36988E-04 -0.19597E-03 4520 0.116E-01 0.538E-02
DAV: 7 -0.629130999563E+03 0.13671E-04 -0.21732E-04 4464 0.375E-02 0.337E-02
DAV: 8 -0.629130996925E+03 0.26387E-05 -0.67376E-05 4520 0.212E-02
22 F= -.62913100E+03 E0= -.62911268E+03 d E =-.962032E-01
trial-energy change: -0.096203 1 .order -0.097569 -0.209058 0.013919
step: 0.5267(harm= 0.5279) dis= 0.04797 next Energy= -629.131447 (dE=-0.967E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629131235955E+03 -0.23639E-03 -0.14797E-01 3968 0.903E-01 0.966E-02
DAV: 2 -0.629131513428E+03 -0.27747E-03 -0.33954E-03 4504 0.124E-01 0.508E-02
DAV: 3 -0.629131484244E+03 0.29184E-04 -0.79586E-05 4624 0.234E-02 0.314E-02
DAV: 4 -0.629131474436E+03 0.98080E-05 -0.80098E-05 4448 0.242E-02
23 F= -.62913147E+03 E0= -.62911316E+03 d E =-.966807E-01
curvature: -0.87 expect dE=-0.156E+00 dE for cont linesearch -0.188E-05
trial: gam= 0.45369 g(F)= 0.179E+00 g(S)= 0.000E+00 ort = 0.163E-02 (trialstep = 0.556E+00)
search vector abs. value= 0.433E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629172851874E+03 -0.41368E-01 -0.15649E+01 3840 0.924E+00 0.105E+00
DAV: 2 -0.629202398827E+03 -0.29547E-01 -0.35718E-01 4480 0.126E+00 0.465E-01
DAV: 3 -0.629199183585E+03 0.32152E-02 -0.83847E-03 4544 0.247E-01 0.278E-01
DAV: 4 -0.629198019460E+03 0.11641E-02 -0.63403E-03 4480 0.227E-01 0.869E-02
DAV: 5 -0.629198066835E+03 -0.47375E-04 -0.14878E-03 4568 0.992E-02 0.727E-02
DAV: 6 -0.629198058594E+03 0.82405E-05 -0.44744E-04 4472 0.531E-02 0.364E-02
DAV: 7 -0.629198047479E+03 0.11115E-04 -0.42081E-05 4008 0.203E-02 0.221E-02
DAV: 8 -0.629198043866E+03 0.36125E-05 -0.27713E-05 3872 0.168E-02
24 F= -.62919804E+03 E0= -.62917972E+03 d E =-.665694E-01
trial-energy change: -0.066569 1 .order -0.066833 -0.099931 -0.033734
step: 0.8498(harm= 0.8390) dis= 0.04200 next Energy= -629.206926 (dE=-0.755E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629199599019E+03 -0.15515E-02 -0.43812E+00 3840 0.489E+00 0.553E-01
DAV: 2 -0.629207838272E+03 -0.82393E-02 -0.99888E-02 4480 0.668E-01 0.245E-01
DAV: 3 -0.629206941031E+03 0.89724E-03 -0.23481E-03 4544 0.131E-01 0.148E-01
DAV: 4 -0.629206612174E+03 0.32886E-03 -0.17946E-03 4480 0.122E-01 0.466E-02
DAV: 5 -0.629206625514E+03 -0.13340E-04 -0.42928E-04 4560 0.533E-02 0.393E-02
DAV: 6 -0.629206622207E+03 0.33065E-05 -0.13154E-04 4376 0.289E-02 0.196E-02
DAV: 7 -0.629206618773E+03 0.34348E-05 -0.11270E-05 2736 0.111E-02
25 F= -.62920662E+03 E0= -.62918829E+03 d E =-.751443E-01
curvature: -1.01 expect dE=-0.214E+00 dE for cont linesearch -0.138E-04
trial: gam= 1.20121 g(F)= 0.212E+00 g(S)= 0.000E+00 ort =-0.244E-02 (trialstep = 0.320E+00)
search vector abs. value= 0.831E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629245821525E+03 -0.39199E-01 -0.97119E+00 3840 0.725E+00 0.711E-01
DAV: 2 -0.629263541028E+03 -0.17720E-01 -0.21040E-01 4480 0.961E-01 0.343E-01
DAV: 3 -0.629261948500E+03 0.15925E-02 -0.41612E-03 4608 0.165E-01 0.212E-01
DAV: 4 -0.629261280413E+03 0.66809E-03 -0.36263E-03 4480 0.171E-01 0.615E-02
DAV: 5 -0.629261317717E+03 -0.37304E-04 -0.87264E-04 4496 0.729E-02 0.536E-02
DAV: 6 -0.629261307482E+03 0.10236E-04 -0.24495E-04 4432 0.398E-02 0.263E-02
DAV: 7 -0.629261302453E+03 0.50283E-05 -0.24513E-05 3168 0.141E-02
26 F= -.62926130E+03 E0= -.62924296E+03 d E =-.546837E-01
trial-energy change: -0.054684 1 .order -0.054516 -0.067059 -0.041972
step: 0.8064(harm= 0.8556) dis= 0.05182 next Energy= -629.293777 (dE=-0.872E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629260178727E+03 0.11288E-02 -0.22410E+01 3840 0.110E+01 0.108E+00
DAV: 2 -0.629301405112E+03 -0.41226E-01 -0.48951E-01 4480 0.146E+00 0.523E-01
DAV: 3 -0.629297690932E+03 0.37142E-02 -0.97416E-03 4608 0.254E-01 0.324E-01
DAV: 4 -0.629296140969E+03 0.15500E-02 -0.85597E-03 4480 0.261E-01 0.957E-02
DAV: 5 -0.629296219008E+03 -0.78039E-04 -0.20376E-03 4504 0.112E-01 0.826E-02
DAV: 6 -0.629296195374E+03 0.23635E-04 -0.58977E-04 4440 0.617E-02 0.402E-02
DAV: 7 -0.629296183739E+03 0.11635E-04 -0.60822E-05 4464 0.220E-02 0.208E-02
DAV: 8 -0.629296182011E+03 0.17279E-05 -0.18755E-05 3176 0.143E-02
27 F= -.62929618E+03 E0= -.62927783E+03 d E =-.895632E-01
curvature: -1.68 expect dE=-0.247E+00 dE for cont linesearch -0.275E-03
trial: gam= 0.61823 g(F)= 0.147E+00 g(S)= 0.000E+00 ort = 0.117E-01 (trialstep = 0.417E+00)
search vector abs. value= 0.479E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629327359018E+03 -0.31175E-01 -0.94825E+00 3840 0.716E+00 0.756E-01
DAV: 2 -0.629345447425E+03 -0.18088E-01 -0.21880E-01 4496 0.982E-01 0.368E-01
DAV: 3 -0.629343483446E+03 0.19640E-02 -0.44446E-03 4592 0.186E-01 0.226E-01
DAV: 4 -0.629342715782E+03 0.76766E-03 -0.47036E-03 4496 0.198E-01 0.725E-02
DAV: 5 -0.629342727483E+03 -0.11702E-04 -0.10835E-03 4536 0.865E-02 0.608E-02
DAV: 6 -0.629342715617E+03 0.11866E-04 -0.37439E-04 4496 0.492E-02 0.286E-02
DAV: 7 -0.629342708987E+03 0.66300E-05 -0.30898E-05 3448 0.169E-02
28 F= -.62934271E+03 E0= -.62932435E+03 d E =-.465270E-01
trial-energy change: -0.046527 1 .order -0.046425 -0.064249 -0.028600
step: 0.7522(harm= 0.7522) dis= 0.03796 next Energy= -629.354080 (dE=-0.579E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629344655267E+03 -0.19397E-02 -0.61075E+00 3840 0.575E+00 0.608E-01
DAV: 2 -0.629356281414E+03 -0.11626E-01 -0.14089E-01 4504 0.789E-01 0.294E-01
DAV: 3 -0.629355013521E+03 0.12679E-02 -0.28822E-03 4584 0.149E-01 0.180E-01
DAV: 4 -0.629354512628E+03 0.50089E-03 -0.29762E-03 4496 0.158E-01 0.575E-02
DAV: 5 -0.629354521476E+03 -0.88486E-05 -0.70536E-04 4536 0.698E-02 0.489E-02
DAV: 6 -0.629354512903E+03 0.85730E-05 -0.23502E-04 4488 0.390E-02 0.234E-02
DAV: 7 -0.629354508031E+03 0.48728E-05 -0.18436E-05 3024 0.137E-02
29 F= -.62935451E+03 E0= -.62933615E+03 d E =-.583260E-01
curvature: -1.17 expect dE=-0.137E+00 dE for cont linesearch -0.267E-05
trial: gam= 0.87096 g(F)= 0.117E+00 g(S)= 0.000E+00 ort = 0.105E-02 (trialstep = 0.481E+00)
search vector abs. value= 0.482E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629373978101E+03 -0.19465E-01 -0.13120E+01 3840 0.841E+00 0.789E-01
DAV: 2 -0.629398888822E+03 -0.24911E-01 -0.28814E-01 4472 0.111E+00 0.405E-01
DAV: 3 -0.629396981388E+03 0.19074E-02 -0.53446E-03 4592 0.191E-01 0.255E-01
DAV: 4 -0.629396241743E+03 0.73964E-03 -0.51620E-03 4480 0.201E-01 0.795E-02
DAV: 5 -0.629396255702E+03 -0.13959E-04 -0.10534E-03 4488 0.859E-02 0.649E-02
DAV: 6 -0.629396251766E+03 0.39359E-05 -0.48369E-04 4488 0.580E-02 0.309E-02
DAV: 7 -0.629396244955E+03 0.68110E-05 -0.56760E-05 4160 0.206E-02
30 F= -.62939624E+03 E0= -.62937788E+03 d E =-.417369E-01
trial-energy change: -0.041737 1 .order -0.041561 -0.056701 -0.026422
step: 0.8761(harm= 0.9011) dis= 0.03950 next Energy= -629.407183 (dE=-0.527E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629392632931E+03 0.36188E-02 -0.88348E+00 3840 0.690E+00 0.649E-01
DAV: 2 -0.629409443408E+03 -0.16810E-01 -0.19441E-01 4456 0.915E-01 0.332E-01
DAV: 3 -0.629408166183E+03 0.12772E-02 -0.36138E-03 4592 0.157E-01 0.209E-01
DAV: 4 -0.629407671225E+03 0.49496E-03 -0.34299E-03 4480 0.164E-01 0.650E-02
DAV: 5 -0.629407681411E+03 -0.10186E-04 -0.70714E-04 4496 0.706E-02 0.531E-02
DAV: 6 -0.629407678656E+03 0.27559E-05 -0.32352E-04 4496 0.476E-02 0.255E-02
DAV: 7 -0.629407673750E+03 0.49057E-05 -0.36438E-05 3496 0.169E-02
31 F= -.62940767E+03 E0= -.62938931E+03 d E =-.531657E-01
curvature: -1.84 expect dE=-0.210E+00 dE for cont linesearch -0.296E-04
trial: gam= 0.93028 g(F)= 0.115E+00 g(S)= 0.000E+00 ort = 0.279E-02 (trialstep = 0.503E+00)
search vector abs. value= 0.537E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629416603179E+03 -0.89245E-02 -0.18255E+01 3840 0.996E+00 0.102E+00
DAV: 2 -0.629451878637E+03 -0.35275E-01 -0.40375E-01 4448 0.132E+00 0.454E-01
DAV: 3 -0.629449031705E+03 0.28469E-02 -0.68731E-03 4616 0.221E-01 0.280E-01
DAV: 4 -0.629447836762E+03 0.11949E-02 -0.59064E-03 4496 0.229E-01 0.725E-02
DAV: 5 -0.629447944986E+03 -0.10822E-03 -0.16171E-03 4432 0.970E-02 0.664E-02
DAV: 6 -0.629447935932E+03 0.90541E-05 -0.30674E-04 4504 0.438E-02 0.359E-02
DAV: 7 -0.629447929655E+03 0.62769E-05 -0.24772E-05 3000 0.155E-02
32 F= -.62944793E+03 E0= -.62942956E+03 d E =-.402559E-01
trial-energy change: -0.040256 1 .order -0.039987 -0.058898 -0.021076
step: 0.7661(harm= 0.7832) dis= 0.03453 next Energy= -629.453481 (dE=-0.458E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629445544317E+03 0.23916E-02 -0.50014E+00 3840 0.521E+00 0.532E-01
DAV: 2 -0.629455136052E+03 -0.95917E-02 -0.11001E-01 4448 0.689E-01 0.236E-01
DAV: 3 -0.629454358660E+03 0.77739E-03 -0.18892E-03 4624 0.115E-01 0.146E-01
DAV: 4 -0.629454028995E+03 0.32966E-03 -0.15706E-03 4496 0.119E-01 0.373E-02
DAV: 5 -0.629454059939E+03 -0.30944E-04 -0.44406E-04 4448 0.507E-02 0.347E-02
DAV: 6 -0.629454057009E+03 0.29304E-05 -0.82022E-05 4440 0.228E-02
33 F= -.62945406E+03 E0= -.62943569E+03 d E =-.463833E-01
curvature: -1.79 expect dE=-0.175E+00 dE for cont linesearch -0.393E-04
trial: gam= 0.85066 g(F)= 0.981E-01 g(S)= 0.000E+00 ort = 0.343E-02 (trialstep = 0.556E+00)
search vector abs. value= 0.492E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629452861993E+03 0.11979E-02 -0.21426E+01 3840 0.108E+01 0.111E+00
DAV: 2 -0.629494225344E+03 -0.41363E-01 -0.48009E-01 4440 0.145E+00 0.498E-01
DAV: 3 -0.629490798975E+03 0.34264E-02 -0.87698E-03 4616 0.248E-01 0.308E-01
DAV: 4 -0.629489423960E+03 0.13750E-02 -0.70724E-03 4496 0.241E-01 0.837E-02
DAV: 5 -0.629489530997E+03 -0.10704E-03 -0.17195E-03 4392 0.102E-01 0.709E-02
DAV: 6 -0.629489537417E+03 -0.64200E-05 -0.46170E-04 4528 0.554E-02 0.367E-02
DAV: 7 -0.629489529315E+03 0.81019E-05 -0.48849E-05 4016 0.207E-02
34 F= -.62948953E+03 E0= -.62947116E+03 d E =-.354723E-01
trial-energy change: -0.035472 1 .order -0.035198 -0.056114 -0.014282
step: 0.7359(harm= 0.7453) dis= 0.03115 next Energy= -629.491856 (dE=-0.378E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629488058569E+03 0.14788E-02 -0.22572E+00 3840 0.351E+00 0.365E-01
DAV: 2 -0.629492400961E+03 -0.43424E-02 -0.50410E-02 4440 0.470E-01 0.160E-01
DAV: 3 -0.629492044575E+03 0.35639E-03 -0.93125E-04 4616 0.807E-02 0.986E-02
DAV: 4 -0.629491903280E+03 0.14130E-03 -0.71583E-04 4496 0.772E-02 0.267E-02
DAV: 5 -0.629491915274E+03 -0.11994E-04 -0.17771E-04 4392 0.325E-02 0.229E-02
DAV: 6 -0.629491915906E+03 -0.63186E-06 -0.47666E-05 4024 0.179E-02
35 F= -.62949192E+03 E0= -.62947355E+03 d E =-.378589E-01
curvature: -1.81 expect dE=-0.153E+00 dE for cont linesearch -0.171E-07
trial: gam= 0.89643 g(F)= 0.844E-01 g(S)= 0.000E+00 ort = 0.681E-04 (trialstep = 0.592E+00)
search vector abs. value= 0.480E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629488095428E+03 0.38198E-02 -0.22222E+01 3840 0.110E+01 0.948E-01
DAV: 2 -0.629530497462E+03 -0.42402E-01 -0.48279E-01 4440 0.145E+00 0.507E-01
DAV: 3 -0.629527488088E+03 0.30094E-02 -0.80918E-03 4648 0.232E-01 0.323E-01
DAV: 4 -0.629526072967E+03 0.14151E-02 -0.84526E-03 4472 0.269E-01 0.961E-02
DAV: 5 -0.629526135142E+03 -0.62175E-04 -0.20439E-03 4400 0.114E-01 0.841E-02
DAV: 6 -0.629526106720E+03 0.28422E-04 -0.63869E-04 4432 0.657E-02 0.391E-02
DAV: 7 -0.629526100154E+03 0.65663E-05 -0.65237E-05 4288 0.206E-02
36 F= -.62952610E+03 E0= -.62950772E+03 d E =-.341842E-01
trial-energy change: -0.034184 1 .order -0.034088 -0.049957 -0.018219
step: 0.9219(harm= 0.9312) dis= 0.02831 next Energy= -629.531202 (dE=-0.393E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629519355974E+03 0.67507E-02 -0.69248E+00 3840 0.616E+00 0.527E-01
DAV: 2 -0.629532586264E+03 -0.13230E-01 -0.15044E-01 4432 0.810E-01 0.282E-01
DAV: 3 -0.629531649642E+03 0.93662E-03 -0.25094E-03 4648 0.129E-01 0.179E-01
DAV: 4 -0.629531208659E+03 0.44098E-03 -0.26589E-03 4472 0.151E-01 0.540E-02
DAV: 5 -0.629531226995E+03 -0.18336E-04 -0.64265E-04 4408 0.640E-02 0.475E-02
DAV: 6 -0.629531217458E+03 0.95363E-05 -0.20225E-04 4376 0.370E-02 0.219E-02
DAV: 7 -0.629531215301E+03 0.21576E-05 -0.19778E-05 2704 0.116E-02
37 F= -.62953122E+03 E0= -.62951283E+03 d E =-.392994E-01
curvature: -2.65 expect dE=-0.233E+00 dE for cont linesearch -0.879E-07
trial: gam= 1.01156 g(F)= 0.881E-01 g(S)= 0.000E+00 ort =-0.126E-03 (trialstep = 0.545E+00)
search vector abs. value= 0.579E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629522607402E+03 0.86101E-02 -0.23050E+01 3840 0.112E+01 0.101E+00
DAV: 2 -0.629567754991E+03 -0.45148E-01 -0.51253E-01 4456 0.149E+00 0.513E-01
DAV: 3 -0.629564568379E+03 0.31866E-02 -0.85645E-03 4624 0.244E-01 0.323E-01
DAV: 4 -0.629563092273E+03 0.14761E-02 -0.90136E-03 4552 0.282E-01 0.998E-02
DAV: 5 -0.629563145861E+03 -0.53589E-04 -0.21872E-03 4432 0.118E-01 0.887E-02
DAV: 6 -0.629563109676E+03 0.36186E-04 -0.67459E-04 4424 0.672E-02 0.413E-02
DAV: 7 -0.629563100703E+03 0.89728E-05 -0.71922E-05 4400 0.212E-02
38 F= -.62956310E+03 E0= -.62954471E+03 d E =-.318854E-01
trial-energy change: -0.031885 1 .order -0.031685 -0.047958 -0.015412
step: 0.7904(harm= 0.8035) dis= 0.02514 next Energy= -629.566583 (dE=-0.354E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629558428400E+03 0.46813E-02 -0.46601E+00 3840 0.505E+00 0.456E-01
DAV: 2 -0.629567573886E+03 -0.91455E-02 -0.10368E-01 4456 0.672E-01 0.229E-01
DAV: 3 -0.629566930932E+03 0.64295E-03 -0.17159E-03 4616 0.110E-01 0.144E-01
DAV: 4 -0.629566634308E+03 0.29662E-03 -0.18330E-03 4560 0.127E-01 0.449E-02
DAV: 5 -0.629566644421E+03 -0.10113E-04 -0.44820E-04 4432 0.538E-02 0.402E-02
DAV: 6 -0.629566636520E+03 0.79010E-05 -0.13801E-04 4368 0.304E-02 0.188E-02
DAV: 7 -0.629566634496E+03 0.20242E-05 -0.13537E-05 2624 0.969E-03
39 F= -.62956663E+03 E0= -.62954824E+03 d E =-.354192E-01
curvature: -2.64 expect dE=-0.210E+00 dE for cont linesearch -0.332E-06
trial: gam= 0.90367 g(F)= 0.795E-01 g(S)= 0.000E+00 ort = 0.270E-03 (trialstep = 0.594E+00)
search vector abs. value= 0.553E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629553147785E+03 0.13489E-01 -0.26128E+01 3840 0.120E+01 0.105E+00
DAV: 2 -0.629604254576E+03 -0.51107E-01 -0.57504E-01 4448 0.158E+00 0.536E-01
DAV: 3 -0.629600695089E+03 0.35595E-02 -0.90395E-03 4616 0.250E-01 0.338E-01
DAV: 4 -0.629599049333E+03 0.16458E-02 -0.97505E-03 4544 0.293E-01 0.101E-01
DAV: 5 -0.629599120248E+03 -0.70914E-04 -0.23859E-03 4408 0.123E-01 0.893E-02
DAV: 6 -0.629599086936E+03 0.33311E-04 -0.72665E-04 4456 0.699E-02 0.405E-02
DAV: 7 -0.629599077325E+03 0.96118E-05 -0.75958E-05 4504 0.234E-02
40 F= -.62959908E+03 E0= -.62958067E+03 d E =-.324428E-01
trial-energy change: -0.032443 1 .order -0.032353 -0.047398 -0.017308
step: 0.9268(harm= 0.9361) dis= 0.03306 next Energy= -629.603936 (dE=-0.373E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629589581283E+03 0.95057E-02 -0.81863E+00 3840 0.670E+00 0.583E-01
DAV: 2 -0.629605561576E+03 -0.15980E-01 -0.17980E-01 4448 0.882E-01 0.298E-01
DAV: 3 -0.629604453750E+03 0.11078E-02 -0.28155E-03 4616 0.140E-01 0.188E-01
DAV: 4 -0.629603941076E+03 0.51267E-03 -0.30259E-03 4544 0.164E-01 0.560E-02
DAV: 5 -0.629603964009E+03 -0.22933E-04 -0.75346E-04 4424 0.691E-02 0.502E-02
DAV: 6 -0.629603952688E+03 0.11321E-04 -0.22649E-04 4448 0.391E-02 0.230E-02
DAV: 7 -0.629603949165E+03 0.35236E-05 -0.22153E-05 2904 0.133E-02
41 F= -.62960395E+03 E0= -.62958553E+03 d E =-.373147E-01
curvature: -3.24 expect dE=-0.269E+00 dE for cont linesearch -0.181E-06
trial: gam= 1.05143 g(F)= 0.829E-01 g(S)= 0.000E+00 ort =-0.175E-03 (trialstep = 0.527E+00)
search vector abs. value= 0.694E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629592167776E+03 0.11785E-01 -0.24226E+01 3840 0.115E+01 0.990E-01
DAV: 2 -0.629638622071E+03 -0.46454E-01 -0.52401E-01 4456 0.151E+00 0.522E-01
DAV: 3 -0.629635435320E+03 0.31868E-02 -0.85745E-03 4608 0.239E-01 0.331E-01
DAV: 4 -0.629633949171E+03 0.14861E-02 -0.88457E-03 4496 0.277E-01 0.972E-02
DAV: 5 -0.629634022238E+03 -0.73067E-04 -0.22351E-03 4424 0.118E-01 0.852E-02
DAV: 6 -0.629633993050E+03 0.29189E-04 -0.62700E-04 4440 0.642E-02 0.397E-02
DAV: 7 -0.629633984632E+03 0.84180E-05 -0.62613E-05 4248 0.204E-02
42 F= -.62963398E+03 E0= -.62961557E+03 d E =-.300355E-01
trial-energy change: -0.030035 1 .order -0.029910 -0.043538 -0.016281
step: 0.8281(harm= 0.8413) dis= 0.03910 next Energy= -629.638668 (dE=-0.347E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629625131873E+03 0.88612E-02 -0.79429E+00 3840 0.661E+00 0.565E-01
DAV: 2 -0.629640341950E+03 -0.15210E-01 -0.17150E-01 4464 0.864E-01 0.298E-01
DAV: 3 -0.629639307240E+03 0.10347E-02 -0.27990E-03 4608 0.137E-01 0.188E-01
DAV: 4 -0.629638825487E+03 0.48175E-03 -0.29063E-03 4536 0.159E-01 0.559E-02
DAV: 5 -0.629638848070E+03 -0.22583E-04 -0.73310E-04 4440 0.678E-02 0.492E-02
DAV: 6 -0.629638838034E+03 0.10037E-04 -0.21140E-04 4440 0.374E-02 0.229E-02
DAV: 7 -0.629638834958E+03 0.30755E-05 -0.19839E-05 2736 0.119E-02
43 F= -.62963883E+03 E0= -.62962041E+03 d E =-.348858E-01
curvature: -3.52 expect dE=-0.252E+00 dE for cont linesearch -0.227E-05
trial: gam= 0.85226 g(F)= 0.715E-01 g(S)= 0.000E+00 ort = 0.668E-03 (trialstep = 0.587E+00)
search vector abs. value= 0.577E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629623949641E+03 0.14888E-01 -0.24484E+01 3840 0.116E+01 0.105E+00
DAV: 2 -0.629670676867E+03 -0.46727E-01 -0.53173E-01 4456 0.153E+00 0.529E-01
DAV: 3 -0.629667413853E+03 0.32630E-02 -0.90003E-03 4616 0.242E-01 0.334E-01
DAV: 4 -0.629665940750E+03 0.14731E-02 -0.85885E-03 4480 0.271E-01 0.942E-02
DAV: 5 -0.629666023690E+03 -0.82940E-04 -0.21346E-03 4392 0.115E-01 0.816E-02
DAV: 6 -0.629666004614E+03 0.19077E-04 -0.62717E-04 4432 0.641E-02 0.385E-02
DAV: 7 -0.629665995140E+03 0.94737E-05 -0.62339E-05 4120 0.214E-02
44 F= -.62966600E+03 E0= -.62964757E+03 d E =-.271602E-01
trial-energy change: -0.027160 1 .order -0.027072 -0.042313 -0.011830
step: 0.8094(harm= 0.8147) dis= 0.03818 next Energy= -629.668241 (dE=-0.294E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629662214806E+03 0.37898E-02 -0.35191E+00 3840 0.441E+00 0.400E-01
DAV: 2 -0.629668927283E+03 -0.67125E-02 -0.76303E-02 4456 0.578E-01 0.199E-01
DAV: 3 -0.629668463875E+03 0.46341E-03 -0.12915E-03 4616 0.918E-02 0.125E-01
DAV: 4 -0.629668257042E+03 0.20683E-03 -0.12085E-03 4488 0.102E-01 0.352E-02
DAV: 5 -0.629668269591E+03 -0.12549E-04 -0.30322E-04 4400 0.432E-02 0.309E-02
DAV: 6 -0.629668266858E+03 0.27328E-05 -0.90460E-05 4320 0.245E-02
45 F= -.62966827E+03 E0= -.62964984E+03 d E =-.294319E-01
curvature: -3.26 expect dE=-0.218E+00 dE for cont linesearch -0.859E-06
trial: gam= 0.96368 g(F)= 0.670E-01 g(S)= 0.000E+00 ort =-0.390E-03 (trialstep = 0.605E+00)
search vector abs. value= 0.602E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629647906857E+03 0.20363E-01 -0.26505E+01 3840 0.121E+01 0.109E+00
DAV: 2 -0.629698705385E+03 -0.50799E-01 -0.57398E-01 4472 0.159E+00 0.549E-01
DAV: 3 -0.629695316889E+03 0.33885E-02 -0.94393E-03 4656 0.250E-01 0.349E-01
DAV: 4 -0.629693751432E+03 0.15655E-02 -0.99557E-03 4488 0.296E-01 0.103E-01
DAV: 5 -0.629693825935E+03 -0.74504E-04 -0.24905E-03 4432 0.125E-01 0.920E-02
DAV: 6 -0.629693783583E+03 0.42353E-04 -0.65990E-04 4424 0.656E-02 0.432E-02
DAV: 7 -0.629693772631E+03 0.10952E-04 -0.74493E-05 4384 0.222E-02 0.212E-02
DAV: 8 -0.629693772217E+03 0.41397E-06 -0.18847E-05 3128 0.135E-02
46 F= -.62969377E+03 E0= -.62967534E+03 d E =-.255054E-01
trial-energy change: -0.025505 1 .order -0.025407 -0.040290 -0.010523
step: 0.8135(harm= 0.8191) dis= 0.03784 next Energy= -629.695588 (dE=-0.273E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629690186314E+03 0.35863E-02 -0.31416E+00 3840 0.417E+00 0.373E-01
DAV: 2 -0.629696158379E+03 -0.59721E-02 -0.67462E-02 4464 0.547E-01 0.188E-01
DAV: 3 -0.629695755670E+03 0.40271E-03 -0.11093E-03 4664 0.857E-02 0.119E-01
DAV: 4 -0.629695568298E+03 0.18737E-03 -0.11694E-03 4536 0.102E-01 0.351E-02
DAV: 5 -0.629695577396E+03 -0.90985E-05 -0.29518E-04 4440 0.429E-02 0.316E-02
DAV: 6 -0.629695572188E+03 0.52082E-05 -0.78542E-05 4224 0.227E-02
47 F= -.62969557E+03 E0= -.62967713E+03 d E =-.273053E-01
curvature: -3.70 expect dE=-0.259E+00 dE for cont linesearch -0.805E-06
trial: gam= 1.03247 g(F)= 0.699E-01 g(S)= 0.000E+00 ort =-0.362E-03 (trialstep = 0.548E+00)
search vector abs. value= 0.711E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629677214179E+03 0.18363E-01 -0.24536E+01 3840 0.117E+01 0.107E+00
DAV: 2 -0.629725088204E+03 -0.47874E-01 -0.53859E-01 4464 0.154E+00 0.536E-01
DAV: 3 -0.629722050340E+03 0.30379E-02 -0.90208E-03 4624 0.242E-01 0.341E-01
DAV: 4 -0.629720666260E+03 0.13841E-02 -0.91105E-03 4472 0.279E-01 0.102E-01
DAV: 5 -0.629720724911E+03 -0.58651E-04 -0.21565E-03 4408 0.118E-01 0.882E-02
DAV: 6 -0.629720691909E+03 0.33002E-04 -0.66914E-04 4424 0.664E-02 0.401E-02
DAV: 7 -0.629720681603E+03 0.10306E-04 -0.77909E-05 4376 0.230E-02 0.198E-02
DAV: 8 -0.629720682714E+03 -0.11109E-05 -0.18902E-05 3088 0.118E-02
48 F= -.62972068E+03 E0= -.62970224E+03 d E =-.251105E-01
trial-energy change: -0.025111 1 .order -0.024984 -0.038098 -0.011869
step: 0.7856(harm= 0.7955) dis= 0.04038 next Energy= -629.723271 (dE=-0.277E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629715104472E+03 0.55771E-02 -0.46297E+00 3840 0.507E+00 0.464E-01
DAV: 2 -0.629724072642E+03 -0.89682E-02 -0.10088E-01 4464 0.669E-01 0.232E-01
DAV: 3 -0.629723498090E+03 0.57455E-03 -0.16830E-03 4624 0.105E-01 0.147E-01
DAV: 4 -0.629723236115E+03 0.26197E-03 -0.17041E-03 4488 0.121E-01 0.439E-02
DAV: 5 -0.629723247862E+03 -0.11747E-04 -0.40646E-04 4400 0.511E-02 0.382E-02
DAV: 6 -0.629723241490E+03 0.63724E-05 -0.12590E-04 4416 0.289E-02 0.174E-02
DAV: 7 -0.629723239571E+03 0.19187E-05 -0.13722E-05 2552 0.100E-02
49 F= -.62972324E+03 E0= -.62970479E+03 d E =-.276674E-01
curvature: -4.06 expect dE=-0.264E+00 dE for cont linesearch -0.253E-08
trial: gam= 0.92123 g(F)= 0.651E-01 g(S)= 0.000E+00 ort = 0.211E-04 (trialstep = 0.595E+00)
search vector abs. value= 0.668E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629704668119E+03 0.18573E-01 -0.25936E+01 3840 0.120E+01 0.106E+00
DAV: 2 -0.629754773656E+03 -0.50106E-01 -0.56312E-01 4472 0.158E+00 0.556E-01
DAV: 3 -0.629751596495E+03 0.31772E-02 -0.92980E-03 4608 0.251E-01 0.356E-01
DAV: 4 -0.629750181570E+03 0.14149E-02 -0.10021E-02 4480 0.298E-01 0.106E-01
DAV: 5 -0.629750244921E+03 -0.63350E-04 -0.24118E-03 4368 0.123E-01 0.953E-02
DAV: 6 -0.629750199928E+03 0.44993E-04 -0.72439E-04 4456 0.690E-02 0.443E-02
DAV: 7 -0.629750188471E+03 0.11456E-04 -0.82431E-05 4336 0.231E-02 0.221E-02
DAV: 8 -0.629750188985E+03 -0.51381E-06 -0.20866E-05 3008 0.124E-02
50 F= -.62975019E+03 E0= -.62973174E+03 d E =-.269494E-01
trial-energy change: -0.026949 1 .order -0.026948 -0.038780 -0.015116
step: 0.9755(harm= 0.9755) dis= 0.05049 next Energy= -629.755016 (dE=-0.318E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629736390010E+03 0.13798E-01 -0.10581E+01 3840 0.766E+00 0.672E-01
DAV: 2 -0.629756714193E+03 -0.20324E-01 -0.22837E-01 4472 0.100E+00 0.354E-01
DAV: 3 -0.629755430771E+03 0.12834E-02 -0.37644E-03 4608 0.160E-01 0.226E-01
DAV: 4 -0.629754858723E+03 0.57205E-03 -0.40322E-03 4480 0.189E-01 0.673E-02
DAV: 5 -0.629754885778E+03 -0.27055E-04 -0.98092E-04 4368 0.783E-02 0.606E-02
DAV: 6 -0.629754867040E+03 0.18737E-04 -0.29218E-04 4488 0.438E-02 0.283E-02
DAV: 7 -0.629754862166E+03 0.48744E-05 -0.31622E-05 2984 0.147E-02
51 F= -.62975486E+03 E0= -.62973641E+03 d E =-.316226E-01
curvature: -5.00 expect dE=-0.361E+00 dE for cont linesearch -0.603E-05
trial: gam= 1.11239 g(F)= 0.722E-01 g(S)= 0.000E+00 ort =-0.897E-03 (trialstep = 0.500E+00)
search vector abs. value= 0.897E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629739401527E+03 0.15466E-01 -0.24412E+01 3840 0.116E+01 0.102E+00
DAV: 2 -0.629786373616E+03 -0.46972E-01 -0.52620E-01 4432 0.153E+00 0.541E-01
DAV: 3 -0.629783414099E+03 0.29595E-02 -0.87223E-03 4616 0.243E-01 0.346E-01
DAV: 4 -0.629782112039E+03 0.13021E-02 -0.93028E-03 4472 0.289E-01 0.105E-01
DAV: 5 -0.629782171087E+03 -0.59048E-04 -0.22708E-03 4360 0.119E-01 0.915E-02
DAV: 6 -0.629782128785E+03 0.42302E-04 -0.71051E-04 4496 0.684E-02 0.406E-02
DAV: 7 -0.629782120338E+03 0.84472E-05 -0.79541E-05 4272 0.220E-02
52 F= -.62978212E+03 E0= -.62976366E+03 d E =-.272582E-01
trial-energy change: -0.027258 1 .order -0.027138 -0.035626 -0.018649
step: 1.0059(harm= 1.0493) dis= 0.05916 next Energy= -629.791679 (dE=-0.368E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629747689032E+03 0.34440E-01 -0.24983E+01 3840 0.118E+01 0.103E+00
DAV: 2 -0.629795832500E+03 -0.48143E-01 -0.53923E-01 4408 0.154E+00 0.547E-01
DAV: 3 -0.629792824047E+03 0.30085E-02 -0.90083E-03 4616 0.246E-01 0.349E-01
DAV: 4 -0.629791497318E+03 0.13267E-02 -0.94662E-03 4472 0.292E-01 0.106E-01
DAV: 5 -0.629791557330E+03 -0.60012E-04 -0.23109E-03 4360 0.121E-01 0.924E-02
DAV: 6 -0.629791515086E+03 0.42244E-04 -0.73360E-04 4496 0.695E-02 0.409E-02
DAV: 7 -0.629791506467E+03 0.86192E-05 -0.80717E-05 4280 0.223E-02
53 F= -.62979151E+03 E0= -.62977304E+03 d E =-.366443E-01
curvature: -6.56 expect dE=-0.598E+00 dE for cont linesearch -0.727E-05
trial: gam= 1.23071 g(F)= 0.911E-01 g(S)= 0.000E+00 ort = 0.997E-03 (trialstep = 0.371E+00)
search vector abs. value= 0.145E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629778596392E+03 0.12919E-01 -0.22100E+01 3840 0.111E+01 0.982E-01
DAV: 2 -0.629821186951E+03 -0.42591E-01 -0.47942E-01 4456 0.146E+00 0.515E-01
DAV: 3 -0.629818574810E+03 0.26121E-02 -0.82665E-03 4600 0.231E-01 0.330E-01
DAV: 4 -0.629817396962E+03 0.11778E-02 -0.83342E-03 4448 0.266E-01 0.102E-01
DAV: 5 -0.629817431535E+03 -0.34573E-04 -0.18520E-03 4440 0.110E-01 0.841E-02
DAV: 6 -0.629817399162E+03 0.32372E-04 -0.74464E-04 4480 0.717E-02 0.355E-02
DAV: 7 -0.629817391329E+03 0.78334E-05 -0.81411E-05 4232 0.231E-02
54 F= -.62981739E+03 E0= -.62979892E+03 d E =-.258849E-01
trial-energy change: -0.025885 1 .order -0.026026 -0.034281 -0.017770
step: 0.8220(harm= 0.7710) dis= 0.06029 next Energy= -629.827922 (dE=-0.364E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629768902805E+03 0.48496E-01 -0.32541E+01 3840 0.134E+01 0.120E+00
DAV: 2 -0.629831827339E+03 -0.62925E-01 -0.70872E-01 4448 0.177E+00 0.627E-01
DAV: 3 -0.629827955476E+03 0.38719E-02 -0.12275E-02 4600 0.282E-01 0.402E-01
DAV: 4 -0.629826202922E+03 0.17526E-02 -0.12257E-02 4448 0.322E-01 0.124E-01
DAV: 5 -0.629826253477E+03 -0.50555E-04 -0.27154E-03 4456 0.134E-01 0.102E-01
DAV: 6 -0.629826208251E+03 0.45226E-04 -0.10885E-03 4488 0.867E-02 0.430E-02
DAV: 7 -0.629826196712E+03 0.11539E-04 -0.11889E-04 4320 0.281E-02 0.224E-02
DAV: 8 -0.629826198453E+03 -0.17415E-05 -0.25519E-05 3032 0.126E-02
55 F= -.62982620E+03 E0= -.62980772E+03 d E =-.346920E-01
curvature: -5.97 expect dE=-0.563E+00 dE for cont linesearch -0.247E-03
trial: gam= 1.11684 g(F)= 0.944E-01 g(S)= 0.000E+00 ort =-0.776E-02 (trialstep = 0.355E+00)
search vector abs. value= 0.189E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629804115665E+03 0.22081E-01 -0.25663E+01 3840 0.119E+01 0.104E+00
DAV: 2 -0.629853533333E+03 -0.49418E-01 -0.55374E-01 4472 0.157E+00 0.549E-01
DAV: 3 -0.629850636081E+03 0.28973E-02 -0.90964E-03 4600 0.243E-01 0.351E-01
DAV: 4 -0.629849343216E+03 0.12929E-02 -0.95045E-03 4488 0.291E-01 0.106E-01
DAV: 5 -0.629849396632E+03 -0.53416E-04 -0.22692E-03 4400 0.120E-01 0.925E-02
DAV: 6 -0.629849346937E+03 0.49695E-04 -0.72999E-04 4472 0.697E-02 0.408E-02
DAV: 7 -0.629849337563E+03 0.93733E-05 -0.82640E-05 4296 0.226E-02
56 F= -.62984934E+03 E0= -.62983086E+03 d E =-.231391E-01
trial-energy change: -0.023139 1 .order -0.023230 -0.030437 -0.016022
step: 0.7851(harm= 0.7493) dis= 0.06405 next Energy= -629.858888 (dE=-0.327E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629790693089E+03 0.58654E-01 -0.37715E+01 3840 0.145E+01 0.126E+00
DAV: 2 -0.629863735934E+03 -0.73043E-01 -0.81813E-01 4464 0.190E+00 0.667E-01
DAV: 3 -0.629859464644E+03 0.42713E-02 -0.13512E-02 4600 0.296E-01 0.426E-01
DAV: 4 -0.629857565427E+03 0.18992E-02 -0.14012E-02 4480 0.353E-01 0.129E-01
DAV: 5 -0.629857642002E+03 -0.76574E-04 -0.33470E-03 4400 0.145E-01 0.112E-01
DAV: 6 -0.629857569921E+03 0.72081E-04 -0.10725E-03 4528 0.844E-02 0.494E-02
DAV: 7 -0.629857556491E+03 0.13430E-04 -0.11956E-04 4376 0.272E-02 0.232E-02
DAV: 8 -0.629857558569E+03 -0.20778E-05 -0.26202E-05 3208 0.130E-02
57 F= -.62985756E+03 E0= -.62983908E+03 d E =-.313601E-01
curvature: -8.18 expect dE=-0.693E+00 dE for cont linesearch -0.146E-03
trial: gam= 0.74125 g(F)= 0.848E-01 g(S)= 0.000E+00 ort =-0.580E-02 (trialstep = 0.441E+00)
search vector abs. value= 0.111E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629843955969E+03 0.13601E-01 -0.22456E+01 3840 0.112E+01 0.997E-01
DAV: 2 -0.629886953368E+03 -0.42997E-01 -0.48481E-01 4448 0.147E+00 0.523E-01
DAV: 3 -0.629884237986E+03 0.27154E-02 -0.80005E-03 4600 0.231E-01 0.331E-01
DAV: 4 -0.629883090547E+03 0.11474E-02 -0.81986E-03 4472 0.271E-01 0.968E-02
DAV: 5 -0.629883146569E+03 -0.56021E-04 -0.20426E-03 4400 0.114E-01 0.848E-02
DAV: 6 -0.629883114123E+03 0.32445E-04 -0.59484E-04 4480 0.620E-02 0.389E-02
DAV: 7 -0.629883105906E+03 0.82174E-05 -0.59062E-05 4192 0.201E-02
58 F= -.62988311E+03 E0= -.62986462E+03 d E =-.255473E-01
trial-energy change: -0.025547 1 .order -0.025680 -0.035478 -0.015882
step: 0.8277(harm= 0.7983) dis= 0.05136 next Energy= -629.889982 (dE=-0.324E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629859099455E+03 0.24015E-01 -0.17287E+01 3840 0.979E+00 0.877E-01
DAV: 2 -0.629892233383E+03 -0.33134E-01 -0.37376E-01 4448 0.129E+00 0.459E-01
DAV: 3 -0.629890141400E+03 0.20920E-02 -0.61865E-03 4600 0.203E-01 0.290E-01
DAV: 4 -0.629889260180E+03 0.88122E-03 -0.62676E-03 4472 0.237E-01 0.848E-02
DAV: 5 -0.629889304361E+03 -0.44181E-04 -0.15681E-03 4400 0.999E-02 0.743E-02
DAV: 6 -0.629889279634E+03 0.24728E-04 -0.45730E-04 4488 0.544E-02 0.342E-02
DAV: 7 -0.629889273227E+03 0.64070E-05 -0.43540E-05 3376 0.176E-02
59 F= -.62988927E+03 E0= -.62987078E+03 d E =-.317147E-01
curvature: -5.49 expect dE=-0.453E+00 dE for cont linesearch -0.936E-04
trial: gam= 0.95967 g(F)= 0.826E-01 g(S)= 0.000E+00 ort =-0.436E-02 (trialstep = 0.518E+00)
search vector abs. value= 0.110E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629865575753E+03 0.23704E-01 -0.29686E+01 3840 0.128E+01 0.115E+00
DAV: 2 -0.629922125047E+03 -0.56549E-01 -0.64541E-01 4448 0.170E+00 0.610E-01
DAV: 3 -0.629918474481E+03 0.36506E-02 -0.11283E-02 4592 0.277E-01 0.388E-01
DAV: 4 -0.629916939635E+03 0.15348E-02 -0.11233E-02 4536 0.311E-01 0.119E-01
DAV: 5 -0.629916975293E+03 -0.35658E-04 -0.25072E-03 4448 0.131E-01 0.966E-02
DAV: 6 -0.629916947514E+03 0.27778E-04 -0.10599E-03 4496 0.850E-02 0.425E-02
DAV: 7 -0.629916934393E+03 0.13121E-04 -0.10499E-04 4432 0.285E-02 0.239E-02
DAV: 8 -0.629916933226E+03 0.11680E-05 -0.30491E-05 3520 0.148E-02
60 F= -.62991693E+03 E0= -.62989843E+03 d E =-.276600E-01
trial-energy change: -0.027660 1 .order -0.027630 -0.040618 -0.014643
step: 0.8104(harm= 0.8104) dis= 0.04560 next Energy= -629.921031 (dE=-0.318E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629904597514E+03 0.12337E-01 -0.94324E+00 3840 0.723E+00 0.645E-01
DAV: 2 -0.629922407828E+03 -0.17810E-01 -0.20364E-01 4448 0.953E-01 0.342E-01
DAV: 3 -0.629921260792E+03 0.11470E-02 -0.35843E-03 4592 0.156E-01 0.217E-01
DAV: 4 -0.629920777510E+03 0.48328E-03 -0.34996E-03 4536 0.174E-01 0.665E-02
DAV: 5 -0.629920790445E+03 -0.12934E-04 -0.78948E-04 4448 0.734E-02 0.543E-02
DAV: 6 -0.629920780965E+03 0.94797E-05 -0.33696E-04 4488 0.481E-02 0.240E-02
DAV: 7 -0.629920776373E+03 0.45925E-05 -0.31282E-05 2872 0.162E-02
61 F= -.62992078E+03 E0= -.62990226E+03 d E =-.315031E-01
curvature: -5.69 expect dE=-0.407E+00 dE for cont linesearch -0.172E-04
trial: gam= 0.83471 g(F)= 0.715E-01 g(S)= 0.000E+00 ort =-0.182E-02 (trialstep = 0.577E+00)
search vector abs. value= 0.835E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629900235570E+03 0.20545E-01 -0.27278E+01 3840 0.123E+01 0.109E+00
DAV: 2 -0.629952416915E+03 -0.52181E-01 -0.59546E-01 4480 0.163E+00 0.586E-01
DAV: 3 -0.629949007496E+03 0.34094E-02 -0.10261E-02 4600 0.264E-01 0.372E-01
DAV: 4 -0.629947548342E+03 0.14592E-02 -0.10461E-02 4488 0.304E-01 0.114E-01
DAV: 5 -0.629947598206E+03 -0.49864E-04 -0.24817E-03 4456 0.128E-01 0.950E-02
DAV: 6 -0.629947560851E+03 0.37355E-04 -0.88322E-04 4488 0.768E-02 0.423E-02
DAV: 7 -0.629947554514E+03 0.63373E-05 -0.82645E-05 4248 0.234E-02
62 F= -.62994755E+03 E0= -.62992903E+03 d E =-.267781E-01
trial-energy change: -0.026778 1 .order -0.026626 -0.040371 -0.012881
step: 0.8346(harm= 0.8470) dis= 0.03923 next Energy= -629.950448 (dE=-0.297E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629941029385E+03 0.65315E-02 -0.54571E+00 3856 0.550E+00 0.486E-01
DAV: 2 -0.629951456150E+03 -0.10427E-01 -0.11883E-01 4480 0.729E-01 0.261E-01
DAV: 3 -0.629950784017E+03 0.67213E-03 -0.20413E-03 4600 0.118E-01 0.165E-01
DAV: 4 -0.629950499187E+03 0.28483E-03 -0.20333E-03 4488 0.134E-01 0.501E-02
DAV: 5 -0.629950510975E+03 -0.11789E-04 -0.49110E-04 4456 0.569E-02 0.419E-02
DAV: 6 -0.629950503995E+03 0.69807E-05 -0.17355E-04 4456 0.341E-02 0.188E-02
DAV: 7 -0.629950502603E+03 0.13915E-05 -0.15102E-05 2576 0.105E-02
63 F= -.62995050E+03 E0= -.62993197E+03 d E =-.297262E-01
curvature: -5.04 expect dE=-0.406E+00 dE for cont linesearch -0.523E-08
trial: gam= 1.11510 g(F)= 0.806E-01 g(S)= 0.000E+00 ort =-0.294E-04 (trialstep = 0.469E+00)
search vector abs. value= 0.112E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629937851544E+03 0.12652E-01 -0.24341E+01 3840 0.116E+01 0.102E+00
DAV: 2 -0.629983341258E+03 -0.45490E-01 -0.52435E-01 4472 0.153E+00 0.552E-01
DAV: 3 -0.629980262320E+03 0.30789E-02 -0.92515E-03 4568 0.247E-01 0.352E-01
DAV: 4 -0.629978906545E+03 0.13558E-02 -0.87761E-03 4528 0.272E-01 0.107E-01
DAV: 5 -0.629978961706E+03 -0.55160E-04 -0.20037E-03 4456 0.115E-01 0.844E-02
DAV: 6 -0.629978941955E+03 0.19751E-04 -0.84107E-04 4488 0.760E-02 0.386E-02
DAV: 7 -0.629978932516E+03 0.94388E-05 -0.85672E-05 4376 0.258E-02
64 F= -.62997893E+03 E0= -.62996039E+03 d E =-.284299E-01
trial-energy change: -0.028430 1 .order -0.028363 -0.037785 -0.018942
step: 0.9214(harm= 0.9403) dis= 0.04817 next Energy= -629.988132 (dE=-0.376E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629949755241E+03 0.29187E-01 -0.22673E+01 3840 0.112E+01 0.982E-01
DAV: 2 -0.629992215735E+03 -0.42460E-01 -0.48899E-01 4480 0.148E+00 0.532E-01
DAV: 3 -0.629989359831E+03 0.28559E-02 -0.86355E-03 4568 0.238E-01 0.339E-01
DAV: 4 -0.629988102222E+03 0.12576E-02 -0.81087E-03 4528 0.262E-01 0.103E-01
DAV: 5 -0.629988153989E+03 -0.51767E-04 -0.18555E-03 4464 0.111E-01 0.812E-02
DAV: 6 -0.629988135772E+03 0.18217E-04 -0.77847E-04 4488 0.732E-02 0.373E-02
DAV: 7 -0.629988126914E+03 0.88582E-05 -0.79468E-05 4344 0.249E-02
65 F= -.62998813E+03 E0= -.62996957E+03 d E =-.376243E-01
curvature: -6.52 expect dE=-0.585E+00 dE for cont linesearch -0.179E-06
trial: gam= 1.10523 g(F)= 0.898E-01 g(S)= 0.000E+00 ort = 0.175E-03 (trialstep = 0.430E+00)
search vector abs. value= 0.146E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.629971915969E+03 0.16220E-01 -0.25219E+01 3840 0.118E+01 0.107E+00
DAV: 2 -0.630019648248E+03 -0.47732E-01 -0.55104E-01 4496 0.157E+00 0.571E-01
DAV: 3 -0.630016455857E+03 0.31924E-02 -0.10048E-02 4568 0.265E-01 0.360E-01
DAV: 4 -0.630015162368E+03 0.12935E-02 -0.94458E-03 4560 0.286E-01 0.115E-01
DAV: 5 -0.630015195047E+03 -0.32679E-04 -0.21259E-03 4504 0.121E-01 0.912E-02
DAV: 6 -0.630015168593E+03 0.26454E-04 -0.91267E-04 4480 0.782E-02 0.406E-02
DAV: 7 -0.630015160494E+03 0.80991E-05 -0.86042E-05 4488 0.260E-02
66 F= -.63001516E+03 E0= -.62999659E+03 d E =-.270336E-01
trial-energy change: -0.027034 1 .order -0.027073 -0.038665 -0.015481
step: 0.7164(harm= 0.7164) dis= 0.04801 next Energy= -630.020368 (dE=-0.322E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630000830381E+03 0.14338E-01 -0.11256E+01 3840 0.790E+00 0.717E-01
DAV: 2 -0.630022086320E+03 -0.21256E-01 -0.24504E-01 4504 0.105E+00 0.379E-01
DAV: 3 -0.630020677996E+03 0.14083E-02 -0.44666E-03 4568 0.177E-01 0.239E-01
DAV: 4 -0.630020105610E+03 0.57239E-03 -0.41384E-03 4560 0.190E-01 0.758E-02
DAV: 5 -0.630020122009E+03 -0.16398E-04 -0.94377E-04 4512 0.807E-02 0.605E-02
DAV: 6 -0.630020109896E+03 0.12113E-04 -0.39779E-04 4480 0.517E-02 0.272E-02
DAV: 7 -0.630020106011E+03 0.38851E-05 -0.35158E-05 3200 0.171E-02
67 F= -.63002011E+03 E0= -.63000153E+03 d E =-.319791E-01
curvature: -5.80 expect dE=-0.361E+00 dE for cont linesearch -0.187E-04
trial: gam= 0.63271 g(F)= 0.623E-01 g(S)= 0.000E+00 ort =-0.217E-02 (trialstep = 0.487E+00)
search vector abs. value= 0.643E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630017637886E+03 0.24720E-02 -0.13490E+01 3840 0.865E+00 0.843E-01
DAV: 2 -0.630043839003E+03 -0.26201E-01 -0.30138E-01 4512 0.116E+00 0.423E-01
DAV: 3 -0.630042085773E+03 0.17532E-02 -0.55713E-03 4560 0.197E-01 0.264E-01
DAV: 4 -0.630041426726E+03 0.65905E-03 -0.47107E-03 4496 0.202E-01 0.815E-02
DAV: 5 -0.630041463937E+03 -0.37211E-04 -0.10824E-03 4448 0.860E-02 0.634E-02
DAV: 6 -0.630041460888E+03 0.30495E-05 -0.41990E-04 4480 0.526E-02 0.297E-02
DAV: 7 -0.630041455936E+03 0.49520E-05 -0.39930E-05 3432 0.185E-02
68 F= -.63004146E+03 E0= -.63002287E+03 d E =-.213499E-01
trial-energy change: -0.021350 1 .order -0.021138 -0.029681 -0.012595
step: 0.8066(harm= 0.8460) dis= 0.03882 next Energy= -630.045649 (dE=-0.255E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630035780487E+03 0.56804E-02 -0.58165E+00 3856 0.568E+00 0.555E-01
DAV: 2 -0.630047074082E+03 -0.11294E-01 -0.12979E-01 4504 0.763E-01 0.277E-01
DAV: 3 -0.630046326022E+03 0.74806E-03 -0.24183E-03 4560 0.129E-01 0.172E-01
DAV: 4 -0.630046044168E+03 0.28185E-03 -0.20060E-03 4488 0.132E-01 0.532E-02
DAV: 5 -0.630046061395E+03 -0.17226E-04 -0.46637E-04 4448 0.563E-02 0.417E-02
DAV: 6 -0.630046059698E+03 0.16965E-05 -0.17935E-04 4480 0.344E-02 0.195E-02
DAV: 7 -0.630046057473E+03 0.22246E-05 -0.16256E-05 2600 0.121E-02
69 F= -.63004606E+03 E0= -.63002746E+03 d E =-.259515E-01
curvature: -4.41 expect dE=-0.254E+00 dE for cont linesearch -0.318E-04
trial: gam= 0.82460 g(F)= 0.576E-01 g(S)= 0.000E+00 ort = 0.215E-02 (trialstep = 0.551E+00)
search vector abs. value= 0.498E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630046646583E+03 -0.58688E-03 -0.12358E+01 3840 0.829E+00 0.817E-01
DAV: 2 -0.630070291249E+03 -0.23645E-01 -0.27887E-01 4520 0.113E+00 0.421E-01
DAV: 3 -0.630068505359E+03 0.17859E-02 -0.58397E-03 4576 0.206E-01 0.263E-01
DAV: 4 -0.630067829109E+03 0.67625E-03 -0.50322E-03 4528 0.204E-01 0.875E-02
DAV: 5 -0.630067830385E+03 -0.12754E-05 -0.10422E-03 4544 0.901E-02 0.663E-02
DAV: 6 -0.630067823560E+03 0.68244E-05 -0.51490E-04 4496 0.604E-02 0.312E-02
DAV: 7 -0.630067816610E+03 0.69505E-05 -0.53765E-05 3976 0.208E-02
70 F= -.63006782E+03 E0= -.63004921E+03 d E =-.217591E-01
trial-energy change: -0.021759 1 .order -0.021698 -0.032716 -0.010681
step: 0.8115(harm= 0.8179) dis= 0.03763 next Energy= -630.070350 (dE=-0.243E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630065607636E+03 0.22159E-02 -0.27706E+00 3856 0.392E+00 0.388E-01
DAV: 2 -0.630070919200E+03 -0.53116E-02 -0.62569E-02 4512 0.534E-01 0.198E-01
DAV: 3 -0.630070524277E+03 0.39492E-03 -0.13168E-03 4568 0.979E-02 0.124E-01
DAV: 4 -0.630070372021E+03 0.15226E-03 -0.11092E-03 4536 0.961E-02 0.412E-02
DAV: 5 -0.630070372393E+03 -0.37147E-06 -0.23533E-04 4576 0.430E-02 0.315E-02
DAV: 6 -0.630070370229E+03 0.21639E-05 -0.11535E-04 4496 0.288E-02 0.150E-02
DAV: 7 -0.630070368427E+03 0.18017E-05 -0.10938E-05 2568 0.991E-03
71 F= -.63007037E+03 E0= -.63005176E+03 d E =-.243110E-01
curvature: -3.43 expect dE=-0.193E+00 dE for cont linesearch -0.784E-07
trial: gam= 1.00371 g(F)= 0.562E-01 g(S)= 0.000E+00 ort = 0.107E-03 (trialstep = 0.538E+00)
search vector abs. value= 0.558E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630070058543E+03 0.31169E-03 -0.12499E+01 3840 0.833E+00 0.796E-01
DAV: 2 -0.630094118021E+03 -0.24059E-01 -0.27911E-01 4488 0.112E+00 0.417E-01
DAV: 3 -0.630092607608E+03 0.15104E-02 -0.57796E-03 4552 0.199E-01 0.261E-01
DAV: 4 -0.630092048426E+03 0.55918E-03 -0.45989E-03 4488 0.198E-01 0.863E-02
DAV: 5 -0.630092063666E+03 -0.15241E-04 -0.96510E-04 4496 0.847E-02 0.644E-02
DAV: 6 -0.630092057844E+03 0.58227E-05 -0.45559E-04 4488 0.548E-02 0.294E-02
DAV: 7 -0.630092052459E+03 0.53843E-05 -0.42877E-05 3704 0.192E-02
72 F= -.63009205E+03 E0= -.63007343E+03 d E =-.216840E-01
trial-energy change: -0.021684 1 .order -0.021663 -0.030283 -0.013044
step: 0.9453(harm= 0.9453) dis= 0.05040 next Energy= -630.096966 (dE=-0.266E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630084573501E+03 0.74843E-02 -0.71661E+00 3840 0.631E+00 0.603E-01
DAV: 2 -0.630098410004E+03 -0.13837E-01 -0.16023E-01 4480 0.851E-01 0.314E-01
DAV: 3 -0.630097555913E+03 0.85409E-03 -0.33237E-03 4544 0.151E-01 0.197E-01
DAV: 4 -0.630097235366E+03 0.32055E-03 -0.26045E-03 4496 0.150E-01 0.649E-02
DAV: 5 -0.630097245928E+03 -0.10562E-04 -0.55755E-04 4480 0.641E-02 0.488E-02
DAV: 6 -0.630097241828E+03 0.41006E-05 -0.25696E-04 4488 0.411E-02 0.224E-02
DAV: 7 -0.630097238612E+03 0.32152E-05 -0.22429E-05 2752 0.144E-02
73 F= -.63009724E+03 E0= -.63007862E+03 d E =-.268702E-01
curvature: -4.69 expect dE=-0.281E+00 dE for cont linesearch -0.197E-05
trial: gam= 1.01087 g(F)= 0.599E-01 g(S)= 0.000E+00 ort = 0.485E-03 (trialstep = 0.548E+00)
search vector abs. value= 0.631E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630091945490E+03 0.52963E-02 -0.15583E+01 3840 0.930E+00 0.912E-01
DAV: 2 -0.630121785980E+03 -0.29840E-01 -0.34730E-01 4472 0.125E+00 0.460E-01
DAV: 3 -0.630119751182E+03 0.20348E-02 -0.73210E-03 4568 0.219E-01 0.286E-01
DAV: 4 -0.630118940750E+03 0.81043E-03 -0.53600E-03 4472 0.215E-01 0.888E-02
DAV: 5 -0.630118994533E+03 -0.53783E-04 -0.12689E-03 4496 0.922E-02 0.685E-02
DAV: 6 -0.630118984185E+03 0.10348E-04 -0.45575E-04 4440 0.544E-02 0.335E-02
DAV: 7 -0.630118977314E+03 0.68711E-05 -0.41682E-05 3624 0.195E-02
74 F= -.63011898E+03 E0= -.63010035E+03 d E =-.217387E-01
trial-energy change: -0.021739 1 .order -0.021580 -0.033060 -0.010099
step: 0.7755(harm= 0.7889) dis= 0.04478 next Energy= -630.121087 (dE=-0.238E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630116586780E+03 0.23974E-02 -0.26947E+00 3856 0.387E+00 0.380E-01
DAV: 2 -0.630121734351E+03 -0.51476E-02 -0.59939E-02 4472 0.521E-01 0.190E-01
DAV: 3 -0.630121386215E+03 0.34814E-03 -0.12765E-03 4568 0.913E-02 0.118E-01
DAV: 4 -0.630121246081E+03 0.14013E-03 -0.90931E-04 4480 0.889E-02 0.366E-02
DAV: 5 -0.630121256015E+03 -0.99340E-05 -0.22068E-04 4512 0.385E-02 0.285E-02
DAV: 6 -0.630121253873E+03 0.21419E-05 -0.77700E-05 4280 0.225E-02
75 F= -.63012125E+03 E0= -.63010262E+03 d E =-.240153E-01
curvature: -4.11 expect dE=-0.208E+00 dE for cont linesearch -0.603E-05
trial: gam= 0.86869 g(F)= 0.507E-01 g(S)= 0.000E+00 ort = 0.962E-03 (trialstep = 0.593E+00)
search vector abs. value= 0.529E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630117080618E+03 0.41754E-02 -0.14461E+01 3840 0.897E+00 0.869E-01
DAV: 2 -0.630144467396E+03 -0.27387E-01 -0.31966E-01 4464 0.121E+00 0.447E-01
DAV: 3 -0.630142770971E+03 0.16964E-02 -0.76327E-03 4568 0.222E-01 0.277E-01
DAV: 4 -0.630142063049E+03 0.70792E-03 -0.43151E-03 4480 0.190E-01 0.911E-02
DAV: 5 -0.630142097532E+03 -0.34483E-04 -0.10091E-03 4568 0.873E-02 0.604E-02
DAV: 6 -0.630142091548E+03 0.59847E-05 -0.43112E-04 4440 0.538E-02 0.308E-02
DAV: 7 -0.630142083973E+03 0.75750E-05 -0.37771E-05 3512 0.194E-02
76 F= -.63014208E+03 E0= -.63012344E+03 d E =-.208301E-01
trial-energy change: -0.020830 1 .order -0.020797 -0.030561 -0.011032
step: 0.9286(harm= 0.9286) dis= 0.05165 next Energy= -630.145166 (dE=-0.239E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630137295492E+03 0.47961E-02 -0.46233E+00 3840 0.507E+00 0.492E-01
DAV: 2 -0.630146024602E+03 -0.87291E-02 -0.10216E-01 4464 0.684E-01 0.251E-01
DAV: 3 -0.630145487492E+03 0.53711E-03 -0.24889E-03 4576 0.126E-01 0.156E-01
DAV: 4 -0.630145254927E+03 0.23257E-03 -0.13524E-03 4488 0.107E-01 0.518E-02
DAV: 5 -0.630145265420E+03 -0.10494E-04 -0.32225E-04 4552 0.497E-02 0.342E-02
DAV: 6 -0.630145262910E+03 0.25100E-05 -0.14112E-04 4432 0.309E-02 0.176E-02
DAV: 7 -0.630145260321E+03 0.25896E-05 -0.11673E-05 2568 0.111E-02
77 F= -.63014526E+03 E0= -.63012661E+03 d E =-.240064E-01
curvature: -4.77 expect dE=-0.283E+00 dE for cont linesearch -0.220E-05
trial: gam= 1.18145 g(F)= 0.594E-01 g(S)= 0.000E+00 ort = 0.494E-03 (trialstep = 0.437E+00)
search vector abs. value= 0.799E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.630145183473E+03 0.79437E-04 -0.11589E+01 3840 0.801E+00 0.783E-01
DAV: 2 -0.630166601640E+03 -0.21418E-01 -0.25455E-01 4472 0.108E+00 0.404E-01
DAV: 3 -0.630165296787E+03 0.13049E-02 -0.65687E-03 4592 0.206E-01 0.253E-01
DAV: 4 -0.630164786022E+03 0.51077E-03 -0.36514E-03 4488 0.174E-01 0.867E-02
DAV: 5 -0.630164821233E+03 -0.35211E-04 -0.79419E-04 4544 0.764E-02 0.564E-02