============================ I qbox 1.50.0 I I I I I I I I I I I I I I I I I I I I I I I I http://eslab.ucdavis.edu I ============================ 1.50.0 pencil Linux compute-1-30.local 2009-09-27T23:20:42Z compute-1-30.local compute-1-21.local compute-1-39.local compute-1-6.local compute-1-4.local compute-1-23.local compute-0-7.local compute-0-4.local compute-1-10.local compute-1-38.local compute-0-0.local compute-1-32.local compute-1-15.local compute-1-25.local compute-1-12.local compute-0-3.local compute-1-29.local compute-1-14.local compute-0-2.local compute-1-33.local compute-0-10.local compute-0-14.local compute-0-18.local compute-1-13.local compute-1-24.local compute-1-16.local compute-1-26.local compute-1-22.local compute-1-11.local compute-1-2.local compute-0-9.local compute-0-1.local compute-1-28.local compute-0-8.local compute-0-13.local compute-1-40.local compute-1-43.local compute-0-6.local compute-1-31.local compute-1-17.local compute-1-1.local compute-0-19.local compute-1-18.local compute-1-37.local compute-1-7.local compute-1-27.local compute-1-0.local compute-1-34.local compute-1-3.local compute-1-35.local compute-0-12.local compute-0-5.local compute-1-36.local compute-1-8.local compute-1-41.local compute-1-19.local compute-0-17.local compute-1-9.local compute-0-15.local compute-1-42.local compute-1-20.local compute-0-11.local compute-1-5.local compute-0-16.local [qbox] set cell 50 0 0 0 50 0 0 0 50 [qbox] # geometry from http://cccbdb.nist.gov [qbox] # H2O dimer [qbox] # PBEPBEultrafine/aug-cc-pVTZ [qbox] # point group Cs [qbox] [qbox] species oxygen http://fpmd.ucdavis.edu/potentials/O/O_HSCV_PBE-1.0.xml SpeciesCmd: defining species oxygen as http://fpmd.ucdavis.edu/potentials/O/O_HSCV_PBE-1.0.xml species oxygen: name_ = oxygen description_ = PSGen-1.6.0 pseudopotential: HSCV O xc=PBE Generated by PSGen-1.6.0 on 2009-02-15T02:25:11Z psgen arguments: -element O -xc PBE -smooth_v -bound l=0:rc=0.8 -bound l=1:rc=0.8 uri_ = http://fpmd.ucdavis.edu/potentials/O/O_HSCV_PBE-1.0.xml symbol_ = O atomic_number_ = 8 Kleinman-Bylander potential valence charge = 6 / ionic mass_ = 15.99940000 (amu) lmax_ = 1 llocal_ = 1 rcps_ = 1.50000000 [qbox] species hydrogen http://fpmd.ucdavis.edu/potentials/H/H_HSCV_PBE-1.0.xml SpeciesCmd: defining species hydrogen as http://fpmd.ucdavis.edu/potentials/H/H_HSCV_PBE-1.0.xml species hydrogen: name_ = hydrogen description_ = PSGen-1.6.0 pseudopotential: HSCV H xc=PBE Generated by PSGen-1.6.0 on 2009-02-15T02:24:50Z psgen arguments: -element H -xc PBE -smooth_v -bound l=0:rc=0.5 uri_ = http://fpmd.ucdavis.edu/potentials/H/H_HSCV_PBE-1.0.xml symbol_ = H atomic_number_ = 1 local potential valence charge = 1 / ionic mass_ = 1.00794000 (amu) lmax_ = 0 llocal_ = 0 rcps_ = 1.50000000 [qbox] [qbox] atom H1 hydrogen 0.200094 1.0022 0 [qbox] atom O2 oxygen 0.00531391 2.84519 0 [qbox] atom O3 oxygen 0.00531391 -2.62657 0 [qbox] atom H4 hydrogen 1.7198 3.48948 0 [qbox] atom H5 hydrogen -1.00245 -3.12029 1.45195 [qbox] atom H6 hydrogen -1.00245 -3.12029 -1.45195 [qbox] [qbox] set ecut 120 [qbox] set xc PBE [qbox] set wf_dyn JD [qbox] set ecutprec 5 [qbox] run -atomic_density 0 50 EnergyFunctional: np0v,np1v,np2v: 360 360 360 EnergyFunctional: vft->np012(): 46656000 reciprocal lattice vectors 0.125664 0.000000 0.000000 0.000000 0.125664 0.000000 0.000000 0.000000 0.125664 kpoint: 0.000000 0.000000 0.000000 weight: 1.000000 sdcontext: 32x2 basis size: 1387404 c dimensions: 1390208x8 (43444x4 blocks) 0.047934 -36.09722495 total_electronic_charge: 16.00000000 -11.13019501 -11.94569129 total_electronic_charge: 16.00000000 -6.01833129 -22.37757391 total_electronic_charge: 16.00000000 -5.35807223 -27.16543236 total_electronic_charge: 16.00000000 -5.89444942 -30.14045808 total_electronic_charge: 16.00000000 -5.30068979 -31.64245250 total_electronic_charge: 16.00000000 -5.41791326 -32.55344997 total_electronic_charge: 16.00000000 -4.58202471 -33.01179071 total_electronic_charge: 16.00000000 -5.07847489 -33.37618594 total_electronic_charge: 16.00000000 -4.65173933 -33.49501973 total_electronic_charge: 16.00000000 -5.04612047 -33.54329511 total_electronic_charge: 16.00000000 -4.77567831 -33.57210034 total_electronic_charge: 16.00000000 -4.99923959 -33.58810252 total_electronic_charge: 16.00000000 -4.93229727 -33.60024472 total_electronic_charge: 16.00000000 -4.99330730 -33.60738097 total_electronic_charge: 16.00000000 -5.00803427 -33.61327797 total_electronic_charge: 16.00000000 -3.07454504 -33.36251917 total_electronic_charge: 16.00000000 -4.56275152 -34.04749935 total_electronic_charge: 16.00000000 -3.40129988 -34.20295737 total_electronic_charge: 16.00000000 -4.18713889 -34.33978870 total_electronic_charge: 16.00000000 -3.95116174 -34.37108350 total_electronic_charge: 16.00000000 -4.02607837 -34.37589837 total_electronic_charge: 16.00000000 -4.01404225 -34.37713821 total_electronic_charge: 16.00000000 -4.01851750 -34.37781186 total_electronic_charge: 16.00000000 -4.02462565 -34.37818475 total_electronic_charge: 16.00000000 -4.02084705 -34.37838941 total_electronic_charge: 16.00000000 -4.02571221 -34.37849622 total_electronic_charge: 16.00000000 -4.02451858 -34.37856012 total_electronic_charge: 16.00000000 -4.02587325 -34.37860083 total_electronic_charge: 16.00000000 -4.02559130 -34.37862585 total_electronic_charge: 16.00000000 -4.02701284 -34.37864468 total_electronic_charge: 16.00000000 -4.02577301 -34.37865860 total_electronic_charge: 16.00000000 -4.02736407 -34.37866499 total_electronic_charge: 16.00000000 -4.02663630 -34.37866753 total_electronic_charge: 16.00000000 -4.02720283 -34.37866892 total_electronic_charge: 16.00000000 -4.02700441 -34.37866986 total_electronic_charge: 16.00000000 -4.02719203 -34.37867048 total_electronic_charge: 16.00000000 -4.02718199 -34.37867085 total_electronic_charge: 16.00000000 -4.02725738 -34.37867107 total_electronic_charge: 16.00000000 -4.02723361 -34.37867122 total_electronic_charge: 16.00000000 -4.02727613 -34.37867132 total_electronic_charge: 16.00000000 -4.02727431 -34.37867139 total_electronic_charge: 16.00000000 -4.02731283 -34.37867143 total_electronic_charge: 16.00000000 -4.02729320 -34.37867146 total_electronic_charge: 16.00000000 -4.02730959 -34.37867148 total_electronic_charge: 16.00000000 -4.02731181 -34.37867150 total_electronic_charge: 16.00000000 -4.02732403 -34.37867150 total_electronic_charge: 16.00000000 -4.02732053 -34.37867151 total_electronic_charge: 16.00000000 -4.02732479 -34.37867151 total_electronic_charge: 16.00000000 -4.02732550 -34.37867152 25.21353642 0.00000000 -40.96287957 3.92886080 -14.12090966 -8.43728804 2.93968426 20.21307554 0.00000000 -34.37868005 0.00531391 2.84519000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00096791 0.00087917 0.00000000 0.00531391 -2.62657000 0.00000000 0.00000000 0.00000000 0.00000000 0.00105923 0.00070252 0.00000000 0.20009400 1.00220000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00006611 -0.00140416 0.00000000 1.71980000 3.48948000 0.00000000 0.00000000 0.00000000 0.00000000 0.00121768 0.00071344 0.00000000 -1.00245000 -3.12029000 1.45195000 0.00000000 0.00000000 0.00000000 -0.00057504 -0.00033870 0.00128141 -1.00245000 -3.12029000 -1.45195000 0.00000000 0.00000000 0.00000000 -0.00057504 -0.00033870 -0.00128142 [qbox] [qbox] save gs.xml SampleWriter: write time: 5.603 s SampleWriter: file size: 471682729 SampleWriter: aggregate write rate: 80.29 MB/s [qbox] # relax from cccbdb geometry [qbox] set atoms_dyn CG [qbox] run 200 8 EnergyFunctional: np0v,np1v,np2v: 360 360 360 EnergyFunctional: vft->np012(): 46656000 reciprocal lattice vectors 0.125664 0.000000 0.000000 0.000000 0.125664 0.000000 0.000000 0.000000 0.125664 kpoint: 0.000000 0.000000 0.000000 weight: 1.000000 sdcontext: 32x2 basis size: 1387404 c dimensions: 1390208x8 (43444x4 blocks) total_electronic_charge: 16.00000000 25.21353642 -40.96286944 3.92886080 -14.12091267 -8.43728664 2.93968426 20.21307554 0.00000000 -34.37867152 0.00531391 2.84519000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00097030 0.00087406 0.00000000 0.00531391 -2.62657000 0.00000000 0.00000000 0.00000000 0.00000000 0.00105269 0.00071881 -0.00000000 0.20009400 1.00220000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00006606 -0.00140410 0.00000000 1.71980000 3.48948000 0.00000000 0.00000000 0.00000000 0.00000000 0.00121781 0.00071354 0.00000000 -1.00245000 -3.12029000 1.45195000 0.00000000 0.00000000 0.00000000 -0.00057534 -0.00033898 0.00128167 -1.00245000 -3.12029000 -1.45195000 0.00000000 0.00000000 0.00000000 -0.00057534 -0.00033898 -0.00128167 -34.37867152 0.00000000 0.00000000 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.01941468 -34.37857593 total_electronic_charge: 16.00000000 -4.02676223 -34.37866874 total_electronic_charge: 16.00000000 -4.02446348 -34.37867751 total_electronic_charge: 16.00000000 -4.02534445 -34.37867834 total_electronic_charge: 16.00000000 -4.02525870 -34.37867844 total_electronic_charge: 16.00000000 -4.02542074 -34.37867848 total_electronic_charge: 16.00000000 -4.02537833 -34.37867849 total_electronic_charge: 16.00000000 -4.02544344 -34.37867850 total_electronic_charge: 16.00000000 25.20429707 -40.94362862 3.92988689 -14.13403146 -8.43520238 2.92908481 20.21307554 0.00000000 -34.37867850 0.00434361 2.84606406 0.00000000 0.00000000 0.00000000 0.00000000 0.00007742 0.00016121 -0.00000000 0.00636660 -2.62585119 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00009672 0.00012690 0.00000000 0.20002794 1.00079590 0.00000000 0.00000000 0.00000000 0.00000000 -0.00018484 -0.00038247 0.00000000 1.72101781 3.49019354 0.00000000 0.00000000 0.00000000 0.00000000 0.00030080 0.00037250 0.00000000 -1.00302534 -3.12062898 1.45323167 0.00000000 0.00000000 0.00000000 0.00000453 -0.00004884 0.00044094 -1.00302534 -3.12062898 -1.45323167 0.00000000 0.00000000 0.00000000 0.00000453 -0.00004884 -0.00044094 -34.37867850 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00001148 CGIonicStepper: fp0 = -0.00000239 CGIonicStepper: ec = -34.37867152 e0 = -34.37867850 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37867266 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.00000000 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02403551 -34.37867717 total_electronic_charge: 16.00000000 -4.02515507 -34.37867904 total_electronic_charge: 16.00000000 -4.02490980 -34.37867920 total_electronic_charge: 16.00000000 -4.02508608 -34.37867921 total_electronic_charge: 16.00000000 -4.02501542 -34.37867922 total_electronic_charge: 16.00000000 -4.02509586 -34.37867922 total_electronic_charge: 16.00000000 -4.02505215 -34.37867922 total_electronic_charge: 16.00000000 -4.02508565 -34.37867922 total_electronic_charge: 16.00000000 25.20284313 -40.94039772 3.92996634 -14.13623965 -8.43485132 2.92727787 20.21307554 0.00000000 -34.37867922 0.00442102 2.84622528 0.00000000 0.00000000 0.00000000 0.00000000 0.00017458 0.00001837 -0.00000000 0.00626988 -2.62572429 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00022415 0.00007684 0.00000000 0.19984310 1.00041343 0.00000000 0.00000000 0.00000000 0.00000000 -0.00017900 -0.00015462 0.00000000 1.72131861 3.49056603 0.00000000 0.00000000 0.00000000 0.00000000 0.00017941 0.00029522 0.00000000 -1.00302081 -3.12067782 1.45367261 0.00000000 0.00000000 0.00000000 0.00007482 -0.00001374 0.00028380 -1.00302081 -3.12067782 -1.45367261 0.00000000 0.00000000 0.00000000 0.00007482 -0.00001374 -0.00028380 -34.37867922 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000086 CGIonicStepper: fp0 = -0.00000056 CGIonicStepper: ec = -34.37867850 e0 = -34.37867922 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37867859 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02353847 -34.37867718 total_electronic_charge: 16.00000000 -4.02476896 -34.37867944 total_electronic_charge: 16.00000000 -4.02450179 -34.37867962 total_electronic_charge: 16.00000000 -4.02468788 -34.37867964 total_electronic_charge: 16.00000000 -4.02462031 -34.37867965 total_electronic_charge: 16.00000000 -4.02469891 -34.37867965 total_electronic_charge: 16.00000000 -4.02465889 -34.37867965 total_electronic_charge: 16.00000000 -4.02468887 -34.37867965 total_electronic_charge: 16.00000000 25.20122840 -40.93682725 3.93005225 -14.13867072 -8.43446232 2.92529142 20.21307554 0.00000000 -34.37867965 0.00450618 2.84640261 -0.00000000 0.00000000 0.00000000 0.00000000 0.00030741 -0.00015418 -0.00000000 0.00616349 -2.62558470 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00038388 0.00000581 -0.00000000 0.19963977 0.99999272 0.00000000 0.00000000 0.00000000 0.00000000 -0.00017131 0.00010082 -0.00000000 1.72164948 3.49097578 0.00000000 0.00000000 0.00000000 0.00000000 0.00003946 0.00020728 0.00000000 -1.00301582 -3.12073155 1.45415765 0.00000000 0.00000000 0.00000000 0.00015281 0.00002523 0.00010721 -1.00301582 -3.12073155 -1.45415765 0.00000000 0.00000000 0.00000000 0.00015281 0.00002523 -0.00010721 -34.37867965 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000086 CGIonicStepper: fp0 = -0.00000021 CGIonicStepper: ec = -34.37867850 e0 = -34.37867965 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37867868 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.24187277 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02512883 -34.37867252 total_electronic_charge: 16.00000000 -4.02455210 -34.37867948 total_electronic_charge: 16.00000000 -4.02480022 -34.37868001 total_electronic_charge: 16.00000000 -4.02472420 -34.37868006 total_electronic_charge: 16.00000000 -4.02472951 -34.37868007 total_electronic_charge: 16.00000000 -4.02472784 -34.37868007 total_electronic_charge: 16.00000000 -4.02472633 -34.37868007 total_electronic_charge: 16.00000000 -4.02472809 -34.37868007 total_electronic_charge: 16.00000000 25.20185552 -40.93789965 3.92987380 -14.13793423 -8.43457550 2.92586434 20.21307554 0.00000000 -34.37868007 0.00483232 2.84628743 -0.00000000 0.00000000 0.00000000 0.00000000 0.00022776 -0.00005041 0.00000000 0.00575622 -2.62554820 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00027481 0.00006968 -0.00000000 0.19942376 1.00000103 0.00000000 0.00000000 0.00000000 0.00000000 -0.00012200 0.00003538 -0.00000000 1.72176169 3.49127315 0.00000000 0.00000000 0.00000000 0.00000000 0.00006325 0.00017499 0.00000000 -1.00286192 -3.12071813 1.45437151 0.00000000 0.00000000 0.00000000 0.00009640 -0.00000343 0.00011925 -1.00286192 -3.12071813 -1.45437151 0.00000000 0.00000000 0.00000000 0.00009640 -0.00000343 -0.00011925 -34.37868007 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000047 CGIonicStepper: fp0 = -0.00000036 CGIonicStepper: ec = -34.37867965 e0 = -34.37868007 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37867970 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02522595 -34.37867127 total_electronic_charge: 16.00000000 -4.02458445 -34.37867969 total_electronic_charge: 16.00000000 -4.02486089 -34.37868034 total_electronic_charge: 16.00000000 -4.02477521 -34.37868040 total_electronic_charge: 16.00000000 -4.02478144 -34.37868041 total_electronic_charge: 16.00000000 -4.02477899 -34.37868041 total_electronic_charge: 16.00000000 -4.02477748 -34.37868041 total_electronic_charge: 16.00000000 -4.02477925 -34.37868041 total_electronic_charge: 16.00000000 25.20255530 -40.93909573 3.92968230 -14.13711979 -8.43470248 2.92649385 20.21307554 0.00000000 -34.37868041 0.00519107 2.84616073 -0.00000000 0.00000000 0.00000000 0.00000000 0.00015000 0.00005713 0.00000000 0.00530823 -2.62550805 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00016325 0.00013659 0.00000000 0.19918615 1.00001017 0.00000000 0.00000000 0.00000000 0.00000000 -0.00006760 -0.00003469 -0.00000000 1.72188513 3.49160026 0.00000000 0.00000000 0.00000000 0.00000000 0.00008870 0.00013900 0.00000000 -1.00269262 -3.12070338 1.45460675 0.00000000 0.00000000 0.00000000 0.00003423 -0.00003496 0.00013208 -1.00269262 -3.12070338 -1.45460675 0.00000000 0.00000000 0.00000000 0.00003423 -0.00003496 -0.00013208 -34.37868041 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000047 CGIonicStepper: fp0 = -0.00000025 CGIonicStepper: ec = -34.37867965 e0 = -34.37868041 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37867975 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02532547 -34.37866958 total_electronic_charge: 16.00000000 -4.02462139 -34.37867977 total_electronic_charge: 16.00000000 -4.02492484 -34.37868056 total_electronic_charge: 16.00000000 -4.02483076 -34.37868063 total_electronic_charge: 16.00000000 -4.02483757 -34.37868064 total_electronic_charge: 16.00000000 -4.02483488 -34.37868064 total_electronic_charge: 16.00000000 -4.02483318 -34.37868064 total_electronic_charge: 16.00000000 -4.02483516 -34.37868064 total_electronic_charge: 16.00000000 25.20332464 -40.94040977 3.92947138 -14.13622491 -8.43484198 2.92718545 20.21307554 0.00000000 -34.37868064 0.00558570 2.84602135 -0.00000000 0.00000000 0.00000000 0.00000000 0.00006481 0.00017527 -0.00000000 0.00481543 -2.62546388 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00004092 0.00021031 0.00000000 0.19892477 1.00002022 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000782 -0.00011167 -0.00000000 1.72202091 3.49196009 0.00000000 0.00000000 0.00000000 0.00000000 0.00011658 0.00009937 0.00000000 -1.00250640 -3.12068715 1.45486552 0.00000000 0.00000000 0.00000000 -0.00003407 -0.00006964 0.00014617 -1.00250640 -3.12068715 -1.45486552 0.00000000 0.00000000 0.00000000 -0.00003407 -0.00006964 -0.00014617 -34.37868064 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000047 CGIonicStepper: fp0 = -0.00000012 CGIonicStepper: ec = -34.37867965 e0 = -34.37868064 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37867981 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.30677886 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02439302 -34.37867743 total_electronic_charge: 16.00000000 -4.02470753 -34.37868055 total_electronic_charge: 16.00000000 -4.02462665 -34.37868080 total_electronic_charge: 16.00000000 -4.02468150 -34.37868082 total_electronic_charge: 16.00000000 -4.02466839 -34.37868082 total_electronic_charge: 16.00000000 -4.02469045 -34.37868082 total_electronic_charge: 16.00000000 -4.02467519 -34.37868083 total_electronic_charge: 16.00000000 -4.02469229 -34.37868083 total_electronic_charge: 16.00000000 25.20283129 -40.93928050 3.92948369 -14.13699534 -8.43471996 2.92655243 20.21307554 0.00000000 -34.37868083 0.00575056 2.84616128 -0.00000000 0.00000000 0.00000000 0.00000000 0.00006748 0.00008069 -0.00000000 0.00464957 -2.62524237 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00011647 0.00018557 0.00000000 0.19885068 0.99991110 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000211 -0.00000739 -0.00000000 1.72217191 3.49215069 0.00000000 0.00000000 0.00000000 0.00000000 0.00011645 0.00008150 -0.00000000 -1.00249326 -3.12075267 1.45507730 0.00000000 0.00000000 0.00000000 -0.00000574 -0.00005464 0.00007449 -1.00249326 -3.12075267 -1.45507730 0.00000000 0.00000000 0.00000000 -0.00000574 -0.00005464 -0.00007449 -34.37868083 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000021 CGIonicStepper: fp0 = -0.00000016 CGIonicStepper: ec = -34.37868064 e0 = -34.37868083 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37868066 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02420460 -34.37867685 total_electronic_charge: 16.00000000 -4.02455092 -34.37868063 total_electronic_charge: 16.00000000 -4.02446187 -34.37868093 total_electronic_charge: 16.00000000 -4.02452228 -34.37868096 total_electronic_charge: 16.00000000 -4.02450839 -34.37868096 total_electronic_charge: 16.00000000 -4.02453212 -34.37868096 total_electronic_charge: 16.00000000 -4.02451587 -34.37868096 total_electronic_charge: 16.00000000 -4.02453427 -34.37868096 total_electronic_charge: 16.00000000 25.20229510 -40.93803949 3.92949062 -14.13784171 -8.43458548 2.92585608 20.21307554 0.00000000 -34.37868096 0.00593190 2.84631521 -0.00000000 0.00000000 0.00000000 0.00000000 0.00006193 -0.00001699 -0.00000000 0.00446713 -2.62499872 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00018754 0.00015797 -0.00000000 0.19876918 0.99979106 0.00000000 0.00000000 0.00000000 0.00000000 0.00000394 0.00010636 -0.00000000 1.72233801 3.49236035 0.00000000 0.00000000 0.00000000 0.00000000 0.00011579 0.00006213 -0.00000000 -1.00247880 -3.12082474 1.45531025 0.00000000 0.00000000 0.00000000 0.00002637 -0.00003779 -0.00000489 -1.00247880 -3.12082474 -1.45531026 0.00000000 0.00000000 0.00000000 0.00002637 -0.00003779 0.00000489 -34.37868096 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000021 CGIonicStepper: fp0 = -0.00000009 CGIonicStepper: ec = -34.37868064 e0 = -34.37868096 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37868068 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.26464109 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02467563 -34.37867798 total_electronic_charge: 16.00000000 -4.02444085 -34.37868083 total_electronic_charge: 16.00000000 -4.02454401 -34.37868106 total_electronic_charge: 16.00000000 -4.02451070 -34.37868108 total_electronic_charge: 16.00000000 -4.02451457 -34.37868108 total_electronic_charge: 16.00000000 -4.02451091 -34.37868108 total_electronic_charge: 16.00000000 -4.02451439 -34.37868108 total_electronic_charge: 16.00000000 -4.02451191 -34.37868108 total_electronic_charge: 16.00000000 25.20237003 -40.93813609 3.92945226 -14.13777175 -8.43459553 2.92591201 20.21307554 0.00000000 -34.37868108 0.00603746 2.84633525 -0.00000000 0.00000000 0.00000000 0.00000000 0.00008960 0.00003755 -0.00000000 0.00423570 -2.62478213 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00016323 0.00016868 -0.00000000 0.19875352 0.99986854 0.00000000 0.00000000 0.00000000 0.00000000 0.00001400 0.00007684 -0.00000000 1.72249376 3.49247292 0.00000000 0.00000000 0.00000000 0.00000000 0.00007874 0.00004001 -0.00000000 -1.00244895 -3.12087987 1.45536141 0.00000000 0.00000000 0.00000000 0.00001376 -0.00004347 -0.00000226 -1.00244896 -3.12087987 -1.45536141 0.00000000 0.00000000 0.00000000 0.00001376 -0.00004347 0.00000226 -34.37868108 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000012 CGIonicStepper: fp0 = -0.00000011 CGIonicStepper: ec = -34.37868096 e0 = -34.37868108 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37868098 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02467761 -34.37867745 total_electronic_charge: 16.00000000 -4.02441246 -34.37868090 total_electronic_charge: 16.00000000 -4.02452766 -34.37868118 total_electronic_charge: 16.00000000 -4.02448966 -34.37868120 total_electronic_charge: 16.00000000 -4.02449401 -34.37868120 total_electronic_charge: 16.00000000 -4.02448972 -34.37868121 total_electronic_charge: 16.00000000 -4.02449350 -34.37868121 total_electronic_charge: 16.00000000 -4.02449066 -34.37868121 total_electronic_charge: 16.00000000 25.20246297 -40.93825826 3.92941315 -14.13769004 -8.43460903 2.92597334 20.21307554 0.00000000 -34.37868121 0.00615358 2.84635730 -0.00000000 0.00000000 0.00000000 0.00000000 0.00011979 0.00009530 -0.00000000 0.00398113 -2.62454389 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00014359 0.00018414 0.00000000 0.19873629 0.99995376 0.00000000 0.00000000 0.00000000 0.00000000 0.00002494 0.00004543 -0.00000000 1.72266508 3.49259675 0.00000000 0.00000000 0.00000000 0.00000000 0.00003692 0.00001518 -0.00000000 -1.00241613 -3.12094051 1.45541767 0.00000000 0.00000000 0.00000000 0.00000004 -0.00004939 0.00000002 -1.00241613 -3.12094051 -1.45541767 0.00000000 0.00000000 0.00000000 0.00000004 -0.00004939 -0.00000002 -34.37868121 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000012 CGIonicStepper: fp0 = -0.00000010 CGIonicStepper: ec = -34.37868096 e0 = -34.37868121 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37868099 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02467247 -34.37867678 total_electronic_charge: 16.00000000 -4.02438128 -34.37868096 total_electronic_charge: 16.00000000 -4.02450775 -34.37868129 total_electronic_charge: 16.00000000 -4.02446601 -34.37868132 total_electronic_charge: 16.00000000 -4.02447075 -34.37868133 total_electronic_charge: 16.00000000 -4.02446604 -34.37868133 total_electronic_charge: 16.00000000 -4.02447016 -34.37868133 total_electronic_charge: 16.00000000 -4.02446704 -34.37868133 total_electronic_charge: 16.00000000 25.20256537 -40.93839233 3.92936987 -14.13760038 -8.43462387 2.92604055 20.21307554 0.00000000 -34.37868133 0.00628131 2.84638155 -0.00000000 0.00000000 0.00000000 0.00000000 0.00015309 0.00015878 -0.00000000 0.00370110 -2.62428182 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00012209 0.00020118 0.00000000 0.19871733 1.00004751 0.00000000 0.00000000 0.00000000 0.00000000 0.00003697 0.00001092 -0.00000000 1.72285354 3.49273296 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000907 -0.00001213 -0.00000000 -1.00238001 -3.12100722 1.45547956 0.00000000 0.00000000 0.00000000 -0.00001498 -0.00005588 0.00000243 -1.00238002 -3.12100722 -1.45547956 0.00000000 0.00000000 0.00000000 -0.00001498 -0.00005588 -0.00000243 -34.37868133 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000012 CGIonicStepper: fp0 = -0.00000009 CGIonicStepper: ec = -34.37868096 e0 = -34.37868133 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37868101 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 4.64100000 total_electronic_charge: 16.00000000 -4.02466651 -34.37867595 total_electronic_charge: 16.00000000 -4.02434685 -34.37868101 total_electronic_charge: 16.00000000 -4.02448570 -34.37868141 total_electronic_charge: 16.00000000 -4.02443986 -34.37868145 total_electronic_charge: 16.00000000 -4.02444506 -34.37868145 total_electronic_charge: 16.00000000 -4.02443988 -34.37868145 total_electronic_charge: 16.00000000 -4.02444441 -34.37868145 total_electronic_charge: 16.00000000 -4.02444098 -34.37868145 total_electronic_charge: 16.00000000 25.20267782 -40.93853921 3.92932220 -14.13750212 -8.43464014 2.92611419 20.21307554 0.00000000 -34.37868145 0.00642182 2.84640823 -0.00000000 0.00000000 0.00000000 0.00000000 0.00018974 0.00022862 -0.00000000 0.00339307 -2.62399355 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00009854 0.00022007 0.00000000 0.19869649 1.00015064 0.00000000 0.00000000 0.00000000 0.00000000 0.00005020 -0.00002706 -0.00000000 1.72306084 3.49288279 0.00000000 0.00000000 0.00000000 0.00000000 -0.00005964 -0.00004217 -0.00000000 -1.00234029 -3.12108060 1.45554764 0.00000000 0.00000000 0.00000000 -0.00003146 -0.00006301 0.00000505 -1.00234029 -3.12108060 -1.45554764 0.00000000 0.00000000 0.00000000 -0.00003146 -0.00006301 -0.00000505 -34.37868145 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000012 CGIonicStepper: fp0 = -0.00000008 CGIonicStepper: ec = -34.37868096 e0 = -34.37868145 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37868102 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 6.10510000 total_electronic_charge: 16.00000000 -4.02465979 -34.37867491 total_electronic_charge: 16.00000000 -4.02430893 -34.37868104 total_electronic_charge: 16.00000000 -4.02446135 -34.37868152 total_electronic_charge: 16.00000000 -4.02441103 -34.37868156 total_electronic_charge: 16.00000000 -4.02441672 -34.37868157 total_electronic_charge: 16.00000000 -4.02441104 -34.37868157 total_electronic_charge: 16.00000000 -4.02441601 -34.37868157 total_electronic_charge: 16.00000000 -4.02441225 -34.37868157 total_electronic_charge: 16.00000000 25.20280128 -40.93870011 3.92926971 -14.13739448 -8.43465796 2.92619485 20.21307554 0.00000000 -34.37868157 0.00657637 2.84643758 -0.00000000 0.00000000 0.00000000 0.00000000 0.00023004 0.00030544 -0.00000000 0.00305423 -2.62367644 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00007274 0.00024105 0.00000000 0.19867355 1.00026408 0.00000000 0.00000000 0.00000000 0.00000000 0.00006475 -0.00006884 -0.00000000 1.72328887 3.49304761 0.00000000 0.00000000 0.00000000 0.00000000 -0.00011524 -0.00007521 -0.00000000 -1.00229660 -3.12116132 1.45562253 0.00000000 0.00000000 0.00000000 -0.00004952 -0.00007085 0.00000789 -1.00229660 -3.12116132 -1.45562253 0.00000000 0.00000000 0.00000000 -0.00004952 -0.00007085 -0.00000789 -34.37868157 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000012 CGIonicStepper: fp0 = -0.00000007 CGIonicStepper: ec = -34.37868096 e0 = -34.37868157 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37868104 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 7.71561000 total_electronic_charge: 16.00000000 -4.02465220 -34.37867362 total_electronic_charge: 16.00000000 -4.02426719 -34.37868104 total_electronic_charge: 16.00000000 -4.02443445 -34.37868162 total_electronic_charge: 16.00000000 -4.02437923 -34.37868168 total_electronic_charge: 16.00000000 -4.02438547 -34.37868168 total_electronic_charge: 16.00000000 -4.02437923 -34.37868168 total_electronic_charge: 16.00000000 -4.02438468 -34.37868168 total_electronic_charge: 16.00000000 -4.02438056 -34.37868169 total_electronic_charge: 16.00000000 25.20293679 -40.93887630 3.92921192 -14.13727660 -8.43467749 2.92628313 20.21307554 0.00000000 -34.37868169 0.00674638 2.84646986 -0.00000000 0.00000000 0.00000000 0.00000000 0.00027434 0.00038996 -0.00000000 0.00268152 -2.62332763 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00004442 0.00026431 0.00000000 0.19864833 1.00038886 0.00000000 0.00000000 0.00000000 0.00000000 0.00008074 -0.00011482 -0.00000000 1.72353971 3.49322891 0.00000000 0.00000000 0.00000000 0.00000000 -0.00017638 -0.00011154 -0.00000000 -1.00224853 -3.12125011 1.45570491 0.00000000 0.00000000 0.00000000 -0.00006932 -0.00007945 0.00001096 -1.00224853 -3.12125011 -1.45570491 0.00000000 0.00000000 0.00000000 -0.00006932 -0.00007945 -0.00001096 -34.37868169 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000012 CGIonicStepper: fp0 = -0.00000006 CGIonicStepper: ec = -34.37868096 e0 = -34.37868169 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37868106 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 3.72103789 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02477837 -34.37861043 total_electronic_charge: 16.00000000 -4.02412738 -34.37867642 total_electronic_charge: 16.00000000 -4.02433334 -34.37868172 total_electronic_charge: 16.00000000 -4.02429694 -34.37868220 total_electronic_charge: 16.00000000 -4.02429289 -34.37868225 total_electronic_charge: 16.00000000 -4.02430199 -34.37868227 total_electronic_charge: 16.00000000 -4.02429253 -34.37868228 total_electronic_charge: 16.00000000 -4.02430280 -34.37868228 total_electronic_charge: 16.00000000 25.20318400 -40.93913597 3.92909639 -14.13711507 -8.43471163 2.92639029 20.21307554 0.00000000 -34.37868228 0.00741351 2.84693440 -0.00000000 0.00000000 0.00000000 0.00000000 0.00011679 0.00024139 -0.00000000 0.00177594 -2.62225740 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00004172 0.00027428 0.00000000 0.19867078 1.00056234 0.00000000 0.00000000 0.00000000 0.00000000 0.00008651 -0.00000296 -0.00000000 1.72394288 3.49353625 0.00000000 0.00000000 0.00000000 0.00000000 -0.00003901 -0.00008439 -0.00000000 -1.00220681 -3.12153471 1.45590620 0.00000000 0.00000000 0.00000000 -0.00007893 -0.00008106 -0.00001857 -1.00220681 -3.12153471 -1.45590620 0.00000000 0.00000000 0.00000000 -0.00007893 -0.00008106 0.00001857 -34.37868228 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000061 CGIonicStepper: fp0 = -0.00000051 CGIonicStepper: ec = -34.37868169 e0 = -34.37868228 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37868175 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02471965 -34.37859588 total_electronic_charge: 16.00000000 -4.02402590 -34.37867577 total_electronic_charge: 16.00000000 -4.02424534 -34.37868219 total_electronic_charge: 16.00000000 -4.02420756 -34.37868277 total_electronic_charge: 16.00000000 -4.02420303 -34.37868284 total_electronic_charge: 16.00000000 -4.02421306 -34.37868286 total_electronic_charge: 16.00000000 -4.02420262 -34.37868287 total_electronic_charge: 16.00000000 -4.02421404 -34.37868288 total_electronic_charge: 16.00000000 25.20342658 -40.93938225 3.92896948 -14.13695290 -8.43474380 2.92650401 20.21307554 0.00000000 -34.37868288 0.00814736 2.84744540 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00004978 0.00008544 -0.00000000 0.00077980 -2.62108015 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00004731 0.00030083 -0.00000000 0.19869548 1.00075318 -0.00000000 0.00000000 0.00000000 0.00000000 0.00009352 0.00011785 -0.00000000 1.72438636 3.49387433 0.00000000 0.00000000 0.00000000 0.00000000 0.00011578 -0.00005257 -0.00000000 -1.00216091 -3.12184777 1.45612762 0.00000000 0.00000000 0.00000000 -0.00008998 -0.00008203 -0.00005089 -1.00216091 -3.12184777 -1.45612762 0.00000000 0.00000000 0.00000000 -0.00008998 -0.00008203 0.00005089 -34.37868288 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000061 CGIonicStepper: fp0 = -0.00000044 CGIonicStepper: ec = -34.37868169 e0 = -34.37868288 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37868181 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02466362 -34.37857818 total_electronic_charge: 16.00000000 -4.02391247 -34.37867485 total_electronic_charge: 16.00000000 -4.02414867 -34.37868262 total_electronic_charge: 16.00000000 -4.02410875 -34.37868332 total_electronic_charge: 16.00000000 -4.02410338 -34.37868341 total_electronic_charge: 16.00000000 -4.02411460 -34.37868344 total_electronic_charge: 16.00000000 -4.02410289 -34.37868345 total_electronic_charge: 16.00000000 -4.02411561 -34.37868345 total_electronic_charge: 16.00000000 25.20368903 -40.93964396 3.92883051 -14.13678082 -8.43477821 2.92662410 20.21307554 0.00000000 -34.37868346 0.00895460 2.84800750 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00023316 -0.00008586 -0.00000000 -0.00031595 -2.61978517 0.00000000 0.00000000 0.00000000 0.00000000 -0.00005324 0.00033098 -0.00000000 0.19872265 1.00096310 -0.00000000 0.00000000 0.00000000 0.00000000 0.00010134 0.00025065 -0.00000000 1.72487420 3.49424621 0.00000000 0.00000000 0.00000000 0.00000000 0.00028649 -0.00001739 0.00000000 -1.00211041 -3.12219213 1.45637118 0.00000000 0.00000000 0.00000000 -0.00010159 -0.00008267 -0.00008706 -1.00211042 -3.12219214 -1.45637118 0.00000000 0.00000000 0.00000000 -0.00010159 -0.00008267 0.00008706 -34.37868346 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000061 CGIonicStepper: fp0 = -0.00000037 CGIonicStepper: ec = -34.37868169 e0 = -34.37868346 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37868189 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 4.64100000 total_electronic_charge: 16.00000000 -4.02459921 -34.37855660 total_electronic_charge: 16.00000000 -4.02378749 -34.37867358 total_electronic_charge: 16.00000000 -4.02404093 -34.37868298 total_electronic_charge: 16.00000000 -4.02399917 -34.37868383 total_electronic_charge: 16.00000000 -4.02399271 -34.37868393 total_electronic_charge: 16.00000000 -4.02400536 -34.37868397 total_electronic_charge: 16.00000000 -4.02399215 -34.37868398 total_electronic_charge: 16.00000000 -4.02400639 -34.37868399 total_electronic_charge: 16.00000000 25.20397288 -40.93992082 3.92867792 -14.13659901 -8.43481496 2.92675014 20.21307554 0.00000000 -34.37868399 0.00984256 2.84862581 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00043548 -0.00027437 -0.00000000 -0.00152127 -2.61836070 0.00000000 0.00000000 0.00000000 0.00000000 -0.00005746 0.00036266 -0.00000000 0.19875254 1.00119401 -0.00000000 0.00000000 0.00000000 0.00000000 0.00011004 0.00039676 0.00000000 1.72541081 3.49465528 0.00000000 0.00000000 0.00000000 0.00000000 0.00047456 0.00002141 0.00000000 -1.00205487 -3.12257094 1.45663910 0.00000000 0.00000000 0.00000000 -0.00011355 -0.00008300 -0.00012760 -1.00205488 -3.12257094 -1.45663910 0.00000000 0.00000000 0.00000000 -0.00011355 -0.00008300 0.00012760 -34.37868399 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000061 CGIonicStepper: fp0 = -0.00000028 CGIonicStepper: ec = -34.37868169 e0 = -34.37868399 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37868197 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 2.83648454 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02487527 -34.37808657 total_electronic_charge: 16.00000000 -4.02324181 -34.37863782 total_electronic_charge: 16.00000000 -4.02368213 -34.37868132 total_electronic_charge: 16.00000000 -4.02364476 -34.37868518 total_electronic_charge: 16.00000000 -4.02360718 -34.37868567 total_electronic_charge: 16.00000000 -4.02364453 -34.37868583 total_electronic_charge: 16.00000000 -4.02360561 -34.37868589 total_electronic_charge: 16.00000000 -4.02364634 -34.37868592 total_electronic_charge: 16.00000000 25.20403532 -40.93945910 3.92846824 -14.13694831 -8.43478208 2.92643391 20.21307554 0.00000000 -34.37868594 0.01129940 2.84966911 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00042996 -0.00022992 -0.00000000 -0.00414739 -2.61496235 0.00000000 0.00000000 0.00000000 0.00000000 -0.00009011 0.00035663 -0.00000000 0.19892628 1.00208286 -0.00000000 0.00000000 0.00000000 0.00000000 0.00013063 0.00042332 0.00000000 1.72702895 3.49554847 0.00000000 0.00000000 0.00000000 0.00000000 0.00041492 -0.00004658 0.00000000 -1.00205007 -3.12346120 1.45708246 0.00000000 0.00000000 0.00000000 -0.00010760 -0.00006903 -0.00021837 -1.00205007 -3.12346120 -1.45708246 0.00000000 0.00000000 0.00000000 -0.00010760 -0.00006903 0.00021837 -34.37868594 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000166 CGIonicStepper: fp0 = -0.00000154 CGIonicStepper: ec = -34.37868399 e0 = -34.37868594 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37868416 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02451936 -34.37796264 total_electronic_charge: 16.00000000 -4.02282292 -34.37862978 total_electronic_charge: 16.00000000 -4.02326759 -34.37868247 total_electronic_charge: 16.00000000 -4.02323991 -34.37868717 total_electronic_charge: 16.00000000 -4.02319535 -34.37868778 total_electronic_charge: 16.00000000 -4.02323839 -34.37868797 total_electronic_charge: 16.00000000 -4.02319317 -34.37868805 total_electronic_charge: 16.00000000 -4.02324003 -34.37868809 total_electronic_charge: 16.00000000 25.20403178 -40.93884128 3.92824945 -14.13739554 -8.43473252 2.92604675 20.21307554 0.00000000 -34.37868811 0.01290192 2.85081675 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00041604 -0.00017992 -0.00000000 -0.00703612 -2.61122417 0.00000000 0.00000000 0.00000000 0.00000000 -0.00012114 0.00035000 -0.00000000 0.19911739 1.00306060 -0.00000000 0.00000000 0.00000000 0.00000000 0.00015406 0.00045193 0.00000000 1.72880891 3.49653097 0.00000000 0.00000000 0.00000000 0.00000000 0.00035854 -0.00011722 0.00000000 -1.00204478 -3.12444049 1.45757015 0.00000000 0.00000000 0.00000000 -0.00009823 -0.00004997 -0.00032181 -1.00204478 -3.12444049 -1.45757015 0.00000000 0.00000000 0.00000000 -0.00009823 -0.00004997 0.00032181 -34.37868811 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000166 CGIonicStepper: fp0 = -0.00000142 CGIonicStepper: ec = -34.37868399 e0 = -34.37868811 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37868434 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02412172 -34.37781245 total_electronic_charge: 16.00000000 -4.02235842 -34.37861972 total_electronic_charge: 16.00000000 -4.02280235 -34.37868348 total_electronic_charge: 16.00000000 -4.02278837 -34.37868916 total_electronic_charge: 16.00000000 -4.02273570 -34.37868989 total_electronic_charge: 16.00000000 -4.02278562 -34.37869013 total_electronic_charge: 16.00000000 -4.02273338 -34.37869023 total_electronic_charge: 16.00000000 -4.02278697 -34.37869028 total_electronic_charge: 16.00000000 25.20397701 -40.93807391 3.92802261 -14.13794798 -8.43466804 2.92557335 20.21307554 0.00000000 -34.37869030 0.01466470 2.85207914 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00040092 -0.00012548 -0.00000000 -0.01021373 -2.60711217 0.00000000 0.00000000 0.00000000 0.00000000 -0.00013342 0.00030472 -0.00000000 0.19932761 1.00413611 -0.00000000 0.00000000 0.00000000 0.00000000 0.00017989 0.00048416 0.00000000 1.73076685 3.49761172 0.00000000 0.00000000 0.00000000 0.00000000 0.00029724 -0.00019461 0.00000000 -1.00203896 -3.12551771 1.45810662 0.00000000 0.00000000 0.00000000 -0.00008233 -0.00002589 -0.00044126 -1.00203896 -3.12551771 -1.45810662 0.00000000 0.00000000 0.00000000 -0.00008233 -0.00002589 0.00044126 -34.37869030 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000166 CGIonicStepper: fp0 = -0.00000109 CGIonicStepper: ec = -34.37868399 e0 = -34.37869030 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37868454 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 4.64100000 total_electronic_charge: 16.00000000 -4.02366246 -34.37762994 total_electronic_charge: 16.00000000 -4.02184656 -34.37860678 total_electronic_charge: 16.00000000 -4.02227984 -34.37868391 total_electronic_charge: 16.00000000 -4.02228488 -34.37869078 total_electronic_charge: 16.00000000 -4.02222247 -34.37869167 total_electronic_charge: 16.00000000 -4.02228069 -34.37869196 total_electronic_charge: 16.00000000 -4.02222016 -34.37869208 total_electronic_charge: 16.00000000 -4.02228165 -34.37869213 total_electronic_charge: 16.00000000 25.20385524 -40.93712556 3.92779130 -14.13862811 -8.43458503 2.92499518 20.21307554 0.00000000 -34.37869216 0.01660375 2.85346778 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00038536 -0.00006612 -0.00000000 -0.01370910 -2.60258897 0.00000000 0.00000000 0.00000000 0.00000000 -0.00012938 0.00021018 -0.00000000 0.19955886 1.00531917 -0.00000000 0.00000000 0.00000000 0.00000000 0.00020835 0.00052058 0.00000000 1.73292060 3.49880055 0.00000000 0.00000000 0.00000000 0.00000000 0.00022991 -0.00027964 -0.00000000 -1.00203256 -3.12670266 1.45869673 0.00000000 0.00000000 0.00000000 -0.00005792 0.00000424 -0.00057961 -1.00203256 -3.12670266 -1.45869673 0.00000000 0.00000000 0.00000000 -0.00005792 0.00000424 0.00057961 -34.37869216 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000166 CGIonicStepper: fp0 = -0.00000052 CGIonicStepper: ec = -34.37868399 e0 = -34.37869216 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37868476 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.66353667 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02383484 -34.37840471 total_electronic_charge: 16.00000000 -4.02184273 -34.37867071 total_electronic_charge: 16.00000000 -4.02238862 -34.37869170 total_electronic_charge: 16.00000000 -4.02228137 -34.37869359 total_electronic_charge: 16.00000000 -4.02225553 -34.37869384 total_electronic_charge: 16.00000000 -4.02226379 -34.37869392 total_electronic_charge: 16.00000000 -4.02224197 -34.37869395 total_electronic_charge: 16.00000000 -4.02226402 -34.37869397 total_electronic_charge: 16.00000000 25.20445205 -40.93842451 3.92772166 -14.13771232 -8.43473086 2.92579779 20.21307554 0.00000000 -34.37869398 0.01718505 2.85409393 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00008739 0.00028245 -0.00000000 -0.01558100 -2.60012387 -0.00000000 0.00000000 0.00000000 0.00000000 0.00003438 0.00028310 0.00000000 0.19988249 1.00642954 -0.00000000 0.00000000 0.00000000 0.00000000 0.00019827 0.00028692 0.00000000 1.73422420 3.49911357 0.00000000 0.00000000 0.00000000 0.00000000 -0.00002679 -0.00035639 -0.00000000 -1.00208729 -3.12728913 1.45841131 0.00000000 0.00000000 0.00000000 -0.00013809 -0.00002483 -0.00043490 -1.00208729 -3.12728913 -1.45841131 0.00000000 0.00000000 0.00000000 -0.00013809 -0.00002483 0.00043490 -34.37869398 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000168 CGIonicStepper: fp0 = -0.00000129 CGIonicStepper: ec = -34.37869216 e0 = -34.37869398 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37869233 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02399890 -34.37834552 total_electronic_charge: 16.00000000 -4.02178567 -34.37866726 total_electronic_charge: 16.00000000 -4.02237572 -34.37869257 total_electronic_charge: 16.00000000 -4.02225874 -34.37869482 total_electronic_charge: 16.00000000 -4.02222870 -34.37869510 total_electronic_charge: 16.00000000 -4.02223813 -34.37869519 total_electronic_charge: 16.00000000 -4.02221165 -34.37869523 total_electronic_charge: 16.00000000 -4.02223676 -34.37869525 total_electronic_charge: 16.00000000 25.20523536 -40.93998554 3.92764035 -14.13667274 -8.43491270 2.92666320 20.21307554 0.00000000 -34.37869526 0.01782449 2.85478270 -0.00000000 0.00000000 0.00000000 0.00000000 0.00020943 0.00064638 -0.00000000 -0.01764009 -2.59741225 -0.00000000 0.00000000 0.00000000 0.00000000 0.00023972 0.00029558 0.00000000 0.20023848 1.00765094 -0.00000000 0.00000000 0.00000000 0.00000000 0.00018579 0.00003236 0.00000000 1.73565817 3.49945789 0.00000000 0.00000000 0.00000000 0.00000000 -0.00032305 -0.00044777 -0.00000000 -1.00214750 -3.12793426 1.45809734 0.00000000 0.00000000 0.00000000 -0.00021646 -0.00005660 -0.00028612 -1.00214750 -3.12793426 -1.45809734 0.00000000 0.00000000 0.00000000 -0.00021646 -0.00005660 0.00028612 -34.37869526 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000168 CGIonicStepper: fp0 = -0.00000059 CGIonicStepper: ec = -34.37869216 e0 = -34.37869526 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37869252 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.62809750 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02317035 -34.37854029 total_electronic_charge: 16.00000000 -4.02221846 -34.37868406 total_electronic_charge: 16.00000000 -4.02232449 -34.37869554 total_electronic_charge: 16.00000000 -4.02230782 -34.37869657 total_electronic_charge: 16.00000000 -4.02228861 -34.37869670 total_electronic_charge: 16.00000000 -4.02230290 -34.37869675 total_electronic_charge: 16.00000000 -4.02227584 -34.37869676 total_electronic_charge: 16.00000000 -4.02229931 -34.37869677 total_electronic_charge: 16.00000000 25.20567351 -40.94108258 3.92771453 -14.13595470 -8.43504754 2.92727343 20.21307554 0.00000000 -34.37869678 0.01839903 2.85582236 -0.00000000 0.00000000 0.00000000 0.00000000 0.00003077 0.00037995 -0.00000000 -0.01857611 -2.59556834 -0.00000000 0.00000000 0.00000000 0.00000000 0.00022301 0.00024241 0.00000000 0.20062753 1.00838072 -0.00000000 0.00000000 0.00000000 0.00000000 0.00011142 0.00015031 0.00000000 1.73615391 3.49920674 0.00000000 0.00000000 0.00000000 0.00000000 -0.00007078 -0.00030125 -0.00000000 -1.00239833 -3.12835923 1.45763195 0.00000000 0.00000000 0.00000000 -0.00020310 -0.00004060 -0.00020113 -1.00239833 -3.12835922 -1.45763195 0.00000000 0.00000000 0.00000000 -0.00020310 -0.00004060 0.00020113 -34.37869678 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000158 CGIonicStepper: fp0 = -0.00000117 CGIonicStepper: ec = -34.37869526 e0 = -34.37869678 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37869542 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02330098 -34.37850864 total_electronic_charge: 16.00000000 -4.02229071 -34.37868258 total_electronic_charge: 16.00000000 -4.02239863 -34.37869645 total_electronic_charge: 16.00000000 -4.02238562 -34.37869769 total_electronic_charge: 16.00000000 -4.02236583 -34.37869785 total_electronic_charge: 16.00000000 -4.02238048 -34.37869790 total_electronic_charge: 16.00000000 -4.02235355 -34.37869792 total_electronic_charge: 16.00000000 -4.02237656 -34.37869793 total_electronic_charge: 16.00000000 25.20611269 -40.94222178 3.92778604 -14.13518910 -8.43518579 2.92793577 20.21307554 0.00000000 -34.37869793 0.01903103 2.85696599 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00016948 0.00008869 -0.00000000 -0.01960573 -2.59354005 0.00000000 0.00000000 0.00000000 0.00000000 0.00022461 0.00017639 -0.00000000 0.20105550 1.00918348 -0.00000000 0.00000000 0.00000000 0.00000000 0.00002890 0.00028053 0.00000000 1.73669923 3.49893046 0.00000000 0.00000000 0.00000000 0.00000000 0.00020070 -0.00014280 -0.00000000 -1.00267425 -3.12882669 1.45712001 0.00000000 0.00000000 0.00000000 -0.00018745 -0.00002334 -0.00010675 -1.00267425 -3.12882669 -1.45712001 0.00000000 0.00000000 0.00000000 -0.00018745 -0.00002334 0.00010675 -34.37869793 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000158 CGIonicStepper: fp0 = -0.00000067 CGIonicStepper: ec = -34.37869526 e0 = -34.37869793 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37869559 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.05472952 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02203958 -34.37869432 total_electronic_charge: 16.00000000 -4.02234883 -34.37869797 total_electronic_charge: 16.00000000 -4.02219486 -34.37869825 total_electronic_charge: 16.00000000 -4.02227749 -34.37869827 total_electronic_charge: 16.00000000 -4.02225907 -34.37869828 total_electronic_charge: 16.00000000 -4.02227763 -34.37869828 total_electronic_charge: 16.00000000 -4.02226922 -34.37869828 total_electronic_charge: 16.00000000 -4.02227854 -34.37869828 total_electronic_charge: 16.00000000 25.20552066 -40.94116353 3.92791912 -14.13590276 -8.43507177 2.92738603 20.21307554 0.00000000 -34.37869828 0.01889299 2.85711158 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00003048 0.00019643 -0.00000000 -0.01943235 -2.59326274 -0.00000000 0.00000000 0.00000000 0.00000000 0.00006884 0.00013850 0.00000000 0.20110569 1.00950395 -0.00000000 0.00000000 0.00000000 0.00000000 0.00001059 0.00019747 0.00000000 1.73692706 3.49877391 0.00000000 0.00000000 0.00000000 0.00000000 0.00009443 -0.00015503 -0.00000000 -1.00287543 -3.12887328 1.45698779 0.00000000 0.00000000 0.00000000 -0.00012074 0.00001788 -0.00014989 -1.00287543 -3.12887328 -1.45698779 0.00000000 0.00000000 0.00000000 -0.00012074 0.00001788 0.00014989 -34.37869828 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000039 CGIonicStepper: fp0 = -0.00000028 CGIonicStepper: ec = -34.37869793 e0 = -34.37869828 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37869797 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02192253 -34.37869374 total_electronic_charge: 16.00000000 -4.02225642 -34.37869816 total_electronic_charge: 16.00000000 -4.02209378 -34.37869848 total_electronic_charge: 16.00000000 -4.02217845 -34.37869851 total_electronic_charge: 16.00000000 -4.02216604 -34.37869852 total_electronic_charge: 16.00000000 -4.02218098 -34.37869852 total_electronic_charge: 16.00000000 -4.02217493 -34.37869852 total_electronic_charge: 16.00000000 -4.02218310 -34.37869852 total_electronic_charge: 16.00000000 25.20488717 -40.94002964 3.92807320 -14.13667875 -8.43495049 2.92678118 20.21307554 0.00000000 -34.37869852 0.01874115 2.85727174 -0.00000000 0.00000000 0.00000000 0.00000000 0.00011308 0.00030419 -0.00000000 -0.01924163 -2.59295770 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00007873 0.00005441 0.00000000 0.20116090 1.00985646 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00001053 0.00010994 0.00000000 1.73717767 3.49860171 0.00000000 0.00000000 0.00000000 0.00000000 -0.00002847 -0.00017197 -0.00000000 -1.00309673 -3.12892454 1.45684235 0.00000000 0.00000000 0.00000000 -0.00004717 0.00005982 -0.00019484 -1.00309673 -3.12892454 -1.45684235 0.00000000 0.00000000 0.00000000 -0.00004717 0.00005982 0.00019484 -34.37869852 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000039 CGIonicStepper: fp0 = -0.00000015 CGIonicStepper: ec = -34.37869793 e0 = -34.37869852 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37869802 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.39428288 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02232925 -34.37869458 total_electronic_charge: 16.00000000 -4.02233213 -34.37869843 total_electronic_charge: 16.00000000 -4.02229739 -34.37869875 total_electronic_charge: 16.00000000 -4.02228732 -34.37869879 total_electronic_charge: 16.00000000 -4.02229435 -34.37869879 total_electronic_charge: 16.00000000 -4.02228470 -34.37869879 total_electronic_charge: 16.00000000 -4.02229119 -34.37869879 total_electronic_charge: 16.00000000 -4.02228139 -34.37869879 total_electronic_charge: 16.00000000 25.20512994 -40.94067565 3.92810782 -14.13623843 -8.43502247 2.92715169 20.21307554 0.00000000 -34.37869879 0.01879980 2.85763334 -0.00000000 0.00000000 0.00000000 0.00000000 0.00003868 0.00018575 -0.00000000 -0.01925199 -2.59279395 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00005289 0.00007202 0.00000000 0.20117016 1.01009276 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00003963 0.00015753 0.00000000 1.73723904 3.49836802 0.00000000 0.00000000 0.00000000 0.00000000 0.00007023 -0.00011176 -0.00000000 -1.00322322 -3.12888310 1.45659538 0.00000000 0.00000000 0.00000000 -0.00005813 0.00005470 -0.00013217 -1.00322322 -3.12888310 -1.45659538 0.00000000 0.00000000 0.00000000 -0.00005813 0.00005470 0.00013217 -34.37869879 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000030 CGIonicStepper: fp0 = -0.00000023 CGIonicStepper: ec = -34.37869852 e0 = -34.37869879 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37869855 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02244663 -34.37869391 total_electronic_charge: 16.00000000 -4.02245017 -34.37869857 total_electronic_charge: 16.00000000 -4.02241298 -34.37869896 total_electronic_charge: 16.00000000 -4.02240147 -34.37869900 total_electronic_charge: 16.00000000 -4.02240963 -34.37869901 total_electronic_charge: 16.00000000 -4.02239824 -34.37869901 total_electronic_charge: 16.00000000 -4.02240593 -34.37869901 total_electronic_charge: 16.00000000 -4.02239442 -34.37869901 total_electronic_charge: 16.00000000 25.20539595 -40.94138416 3.92814513 -14.13575438 -8.43510154 2.92755909 20.21307554 0.00000000 -34.37869901 0.01886432 2.85803109 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00003790 0.00006036 -0.00000000 -0.01926340 -2.59261383 0.00000000 0.00000000 0.00000000 0.00000000 -0.00002634 0.00008393 -0.00000000 0.20118035 1.01035269 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00007115 0.00020986 0.00000000 1.73730654 3.49811095 0.00000000 0.00000000 0.00000000 0.00000000 0.00017726 -0.00004556 -0.00000000 -1.00336237 -3.12883751 1.45632372 0.00000000 0.00000000 0.00000000 -0.00007011 0.00004886 -0.00006337 -1.00336237 -3.12883751 -1.45632372 0.00000000 0.00000000 0.00000000 -0.00007011 0.00004886 0.00006337 -34.37869901 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000030 CGIonicStepper: fp0 = -0.00000016 CGIonicStepper: ec = -34.37869852 e0 = -34.37869901 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37869858 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02257592 -34.37869298 total_electronic_charge: 16.00000000 -4.02258035 -34.37869862 total_electronic_charge: 16.00000000 -4.02253930 -34.37869910 total_electronic_charge: 16.00000000 -4.02252670 -34.37869914 total_electronic_charge: 16.00000000 -4.02253573 -34.37869915 total_electronic_charge: 16.00000000 -4.02252316 -34.37869915 total_electronic_charge: 16.00000000 -4.02253165 -34.37869915 total_electronic_charge: 16.00000000 -4.02251896 -34.37869915 total_electronic_charge: 16.00000000 25.20568866 -40.94216330 3.92818603 -14.13522209 -8.43518845 2.92800702 20.21307554 0.00000000 -34.37869915 0.01893530 2.85846863 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00012204 -0.00007653 -0.00000000 -0.01927594 -2.59241570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000277 0.00009700 -0.00000000 0.20119156 1.01063861 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00010584 0.00026747 0.00000000 1.73738079 3.49782817 0.00000000 0.00000000 0.00000000 0.00000000 0.00029486 0.00002717 -0.00000000 -1.00351542 -3.12878736 1.45602488 0.00000000 0.00000000 0.00000000 -0.00008328 0.00004242 0.00001232 -1.00351542 -3.12878736 -1.45602488 0.00000000 0.00000000 0.00000000 -0.00008328 0.00004242 -0.00001232 -34.37869915 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000030 CGIonicStepper: fp0 = -0.00000007 CGIonicStepper: ec = -34.37869852 e0 = -34.37869915 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37869862 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.91908926 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02251719 -34.37869578 total_electronic_charge: 16.00000000 -4.02256070 -34.37869913 total_electronic_charge: 16.00000000 -4.02248776 -34.37869937 total_electronic_charge: 16.00000000 -4.02255573 -34.37869939 total_electronic_charge: 16.00000000 -4.02253610 -34.37869940 total_electronic_charge: 16.00000000 -4.02255749 -34.37869940 total_electronic_charge: 16.00000000 -4.02254296 -34.37869940 total_electronic_charge: 16.00000000 -4.02255913 -34.37869940 total_electronic_charge: 16.00000000 25.20563204 -40.94219992 3.92826011 -14.13519894 -8.43519268 2.92804256 20.21307554 0.00000000 -34.37869940 0.01886717 2.85872444 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000585 0.00005968 -0.00000000 -0.01928270 -2.59216820 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001563 0.00007307 -0.00000000 0.20109424 1.01112326 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00011765 0.00015695 0.00000000 1.73773205 3.49764056 0.00000000 0.00000000 0.00000000 0.00000000 0.00017995 0.00000892 -0.00000000 -1.00371496 -3.12870685 1.45581022 0.00000000 0.00000000 0.00000000 -0.00007236 0.00004815 0.00004571 -1.00371496 -3.12870685 -1.45581022 0.00000000 0.00000000 0.00000000 -0.00007236 0.00004815 -0.00004571 -34.37869940 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000029 CGIonicStepper: fp0 = -0.00000020 CGIonicStepper: ec = -34.37869915 e0 = -34.37869940 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37869918 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02254360 -34.37869519 total_electronic_charge: 16.00000000 -4.02259380 -34.37869924 total_electronic_charge: 16.00000000 -4.02251135 -34.37869953 total_electronic_charge: 16.00000000 -4.02258703 -34.37869956 total_electronic_charge: 16.00000000 -4.02256474 -34.37869957 total_electronic_charge: 16.00000000 -4.02258868 -34.37869957 total_electronic_charge: 16.00000000 -4.02257204 -34.37869957 total_electronic_charge: 16.00000000 -4.02259026 -34.37869957 total_electronic_charge: 16.00000000 25.20556900 -40.94223828 3.92834136 -14.13517444 -8.43519720 2.92808151 20.21307554 0.00000000 -34.37869957 0.01879222 2.85900583 -0.00000000 0.00000000 0.00000000 0.00000000 0.00014344 0.00020135 -0.00000000 -0.01929014 -2.59189595 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00003593 0.00005374 0.00000000 0.20098718 1.01165637 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00013106 0.00003491 0.00000000 1.73811844 3.49743418 0.00000000 0.00000000 0.00000000 0.00000000 0.00005536 -0.00001105 -0.00000000 -1.00393446 -3.12861829 1.45557409 0.00000000 0.00000000 0.00000000 -0.00006049 0.00005488 0.00008237 -1.00393446 -3.12861829 -1.45557409 0.00000000 0.00000000 0.00000000 -0.00006049 0.00005488 -0.00008237 -34.37869957 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000029 CGIonicStepper: fp0 = -0.00000010 CGIonicStepper: ec = -34.37869915 e0 = -34.37869957 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37869921 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.39198708 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02233387 -34.37869638 total_electronic_charge: 16.00000000 -4.02259920 -34.37869942 total_electronic_charge: 16.00000000 -4.02251971 -34.37869969 total_electronic_charge: 16.00000000 -4.02255806 -34.37869971 total_electronic_charge: 16.00000000 -4.02255036 -34.37869972 total_electronic_charge: 16.00000000 -4.02256476 -34.37869972 total_electronic_charge: 16.00000000 -4.02255521 -34.37869972 total_electronic_charge: 16.00000000 -4.02256480 -34.37869972 total_electronic_charge: 16.00000000 25.20541282 -40.94194578 3.92836816 -14.13536947 -8.43516545 2.92792684 20.21307554 0.00000000 -34.37869972 0.01890895 2.85930746 -0.00000000 0.00000000 0.00000000 0.00000000 0.00011418 0.00015557 -0.00000000 -0.01932872 -2.59174520 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00007972 0.00003859 0.00000000 0.20081797 1.01188125 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00013625 0.00005469 0.00000000 1.73831150 3.49734959 0.00000000 0.00000000 0.00000000 0.00000000 0.00008634 0.00000387 -0.00000000 -1.00407316 -3.12853185 1.45557231 0.00000000 0.00000000 0.00000000 -0.00003881 0.00006725 0.00006029 -1.00407316 -3.12853185 -1.45557231 0.00000000 0.00000000 0.00000000 -0.00003881 0.00006725 -0.00006029 -34.37869972 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000015 CGIonicStepper: fp0 = -0.00000014 CGIonicStepper: ec = -34.37869957 e0 = -34.37869972 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37869958 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02229085 -34.37869583 total_electronic_charge: 16.00000000 -4.02258095 -34.37869951 total_electronic_charge: 16.00000000 -4.02249547 -34.37869984 total_electronic_charge: 16.00000000 -4.02253720 -34.37869987 total_electronic_charge: 16.00000000 -4.02252940 -34.37869987 total_electronic_charge: 16.00000000 -4.02254502 -34.37869987 total_electronic_charge: 16.00000000 -4.02253543 -34.37869987 total_electronic_charge: 16.00000000 -4.02254540 -34.37869987 total_electronic_charge: 16.00000000 25.20524341 -40.94163032 3.92840072 -14.13558276 -8.43513093 2.92775655 20.21307554 0.00000000 -34.37869987 0.01903736 2.85963924 -0.00000000 0.00000000 0.00000000 0.00000000 0.00008627 0.00011038 -0.00000000 -0.01937116 -2.59157937 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00012566 0.00001252 -0.00000000 0.20063184 1.01212863 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00014135 0.00007739 0.00000000 1.73852385 3.49725653 0.00000000 0.00000000 0.00000000 0.00000000 0.00011914 0.00002052 -0.00000000 -1.00422574 -3.12843677 1.45557035 0.00000000 0.00000000 0.00000000 -0.00001519 0.00008008 0.00003683 -1.00422574 -3.12843677 -1.45557035 0.00000000 0.00000000 0.00000000 -0.00001519 0.00008008 -0.00003683 -34.37869987 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000015 CGIonicStepper: fp0 = -0.00000013 CGIonicStepper: ec = -34.37869957 e0 = -34.37869987 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37869960 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02224404 -34.37869514 total_electronic_charge: 16.00000000 -4.02256351 -34.37869959 total_electronic_charge: 16.00000000 -4.02246936 -34.37869998 total_electronic_charge: 16.00000000 -4.02251533 -34.37870002 total_electronic_charge: 16.00000000 -4.02250678 -34.37870003 total_electronic_charge: 16.00000000 -4.02252398 -34.37870003 total_electronic_charge: 16.00000000 -4.02251350 -34.37870003 total_electronic_charge: 16.00000000 -4.02252444 -34.37870003 total_electronic_charge: 16.00000000 25.20505687 -40.94128318 3.92843675 -14.13581755 -8.43509292 2.92756903 20.21307554 0.00000000 -34.37870003 0.01917861 2.86000421 -0.00000000 0.00000000 0.00000000 0.00000000 0.00005577 0.00006097 -0.00000000 -0.01941784 -2.59139695 0.00000000 0.00000000 0.00000000 0.00000000 -0.00017618 -0.00001575 -0.00000000 0.20042710 1.01240074 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00014694 0.00010244 0.00000000 1.73875745 3.49715417 0.00000000 0.00000000 0.00000000 0.00000000 0.00015508 0.00003880 -0.00000000 -1.00439357 -3.12833219 1.45556820 0.00000000 0.00000000 0.00000000 0.00001077 0.00009415 0.00001108 -1.00439357 -3.12833219 -1.45556820 0.00000000 0.00000000 0.00000000 0.00001077 0.00009415 -0.00001108 -34.37870003 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000015 CGIonicStepper: fp0 = -0.00000012 CGIonicStepper: ec = -34.37869957 e0 = -34.37870003 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37869962 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 4.64100000 total_electronic_charge: 16.00000000 -4.02219249 -34.37869426 total_electronic_charge: 16.00000000 -4.02254452 -34.37869965 total_electronic_charge: 16.00000000 -4.02244070 -34.37870012 total_electronic_charge: 16.00000000 -4.02249137 -34.37870017 total_electronic_charge: 16.00000000 -4.02248195 -34.37870018 total_electronic_charge: 16.00000000 -4.02250088 -34.37870018 total_electronic_charge: 16.00000000 -4.02248935 -34.37870018 total_electronic_charge: 16.00000000 -4.02250139 -34.37870018 total_electronic_charge: 16.00000000 25.20485141 -40.94090086 3.92847644 -14.13607613 -8.43505104 2.92736254 20.21307554 0.00000000 -34.37870018 0.01933398 2.86040567 -0.00000000 0.00000000 0.00000000 0.00000000 0.00002228 0.00000667 -0.00000000 -0.01946918 -2.59119630 0.00000000 0.00000000 0.00000000 0.00000000 -0.00023176 -0.00004682 -0.00000000 0.20020188 1.01270006 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00015308 0.00013001 0.00000000 1.73901440 3.49704158 0.00000000 0.00000000 0.00000000 0.00000000 0.00019457 0.00005886 -0.00000000 -1.00457819 -3.12821714 1.45556583 0.00000000 0.00000000 0.00000000 0.00003932 0.00010963 -0.00001722 -1.00457819 -3.12821714 -1.45556584 0.00000000 0.00000000 0.00000000 0.00003932 0.00010963 0.00001722 -34.37870018 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000015 CGIonicStepper: fp0 = -0.00000010 CGIonicStepper: ec = -34.37869957 e0 = -34.37870018 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37869964 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 6.10510000 total_electronic_charge: 16.00000000 -4.02213568 -34.37869316 total_electronic_charge: 16.00000000 -4.02252365 -34.37869969 total_electronic_charge: 16.00000000 -4.02240914 -34.37870026 total_electronic_charge: 16.00000000 -4.02246499 -34.37870031 total_electronic_charge: 16.00000000 -4.02245459 -34.37870032 total_electronic_charge: 16.00000000 -4.02247543 -34.37870032 total_electronic_charge: 16.00000000 -4.02246274 -34.37870032 total_electronic_charge: 16.00000000 -4.02247599 -34.37870032 total_electronic_charge: 16.00000000 25.20462511 -40.94047978 3.92852015 -14.13636090 -8.43500491 2.92713512 20.21307554 0.00000000 -34.37870032 0.01950489 2.86084729 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00001450 -0.00005302 -0.00000000 -0.01952567 -2.59097558 0.00000000 0.00000000 0.00000000 0.00000000 -0.00029289 -0.00008102 -0.00000000 0.19995415 1.01302931 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00015982 0.00016037 0.00000000 1.73929705 3.49691772 0.00000000 0.00000000 0.00000000 0.00000000 0.00023795 0.00008088 -0.00000000 -1.00478127 -3.12809059 1.45556323 0.00000000 0.00000000 0.00000000 0.00007073 0.00012665 -0.00004834 -1.00478127 -3.12809059 -1.45556323 0.00000000 0.00000000 0.00000000 0.00007073 0.00012665 0.00004834 -34.37870032 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000015 CGIonicStepper: fp0 = -0.00000009 CGIonicStepper: ec = -34.37869957 e0 = -34.37870032 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37869966 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 7.71561000 total_electronic_charge: 16.00000000 -4.02207303 -34.37869179 total_electronic_charge: 16.00000000 -4.02250066 -34.37869968 total_electronic_charge: 16.00000000 -4.02237434 -34.37870037 total_electronic_charge: 16.00000000 -4.02243591 -34.37870044 total_electronic_charge: 16.00000000 -4.02242444 -34.37870045 total_electronic_charge: 16.00000000 -4.02244738 -34.37870045 total_electronic_charge: 16.00000000 -4.02243340 -34.37870045 total_electronic_charge: 16.00000000 -4.02244799 -34.37870045 total_electronic_charge: 16.00000000 25.20437587 -40.94001598 3.92856831 -14.13667457 -8.43495408 2.92688462 20.21307554 0.00000000 -34.37870046 0.01969288 2.86133306 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00005489 -0.00011865 -0.00000000 -0.01958780 -2.59073279 0.00000000 0.00000000 0.00000000 0.00000000 -0.00036013 -0.00011866 -0.00000000 0.19968163 1.01339149 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00016723 0.00019382 0.00000000 1.73960796 3.49678148 0.00000000 0.00000000 0.00000000 0.00000000 0.00028561 0.00010504 -0.00000000 -1.00500466 -3.12795139 1.45556037 0.00000000 0.00000000 0.00000000 0.00010526 0.00014537 -0.00008255 -1.00500466 -3.12795139 -1.45556037 0.00000000 0.00000000 0.00000000 0.00010526 0.00014537 0.00008255 -34.37870046 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000015 CGIonicStepper: fp0 = -0.00000007 CGIonicStepper: ec = -34.37869957 e0 = -34.37870046 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37869969 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 3.42129647 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02215025 -34.37866525 total_electronic_charge: 16.00000000 -4.02245421 -34.37869794 total_electronic_charge: 16.00000000 -4.02245274 -34.37870073 total_electronic_charge: 16.00000000 -4.02250027 -34.37870101 total_electronic_charge: 16.00000000 -4.02250553 -34.37870104 total_electronic_charge: 16.00000000 -4.02251765 -34.37870106 total_electronic_charge: 16.00000000 -4.02252443 -34.37870106 total_electronic_charge: 16.00000000 -4.02252273 -34.37870106 total_electronic_charge: 16.00000000 25.20460157 -40.94053339 3.92854952 -14.13631380 -8.43500497 2.92717695 20.21307554 0.00000000 -34.37870107 0.02003737 2.86224636 -0.00000000 0.00000000 0.00000000 0.00000000 0.00002196 -0.00003558 -0.00000000 -0.02007992 -2.59033567 0.00000000 0.00000000 0.00000000 0.00000000 -0.00027945 -0.00007126 -0.00000000 0.19893550 1.01435470 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00015711 0.00012406 -0.00000000 1.74055407 3.49659710 0.00000000 0.00000000 0.00000000 0.00000000 0.00019306 0.00007453 -0.00000000 -1.00537395 -3.12751030 1.45547174 0.00000000 0.00000000 0.00000000 0.00006696 0.00012187 -0.00002437 -1.00537395 -3.12751030 -1.45547174 0.00000000 0.00000000 0.00000000 0.00006696 0.00012187 0.00002437 -34.37870107 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000063 CGIonicStepper: fp0 = -0.00000055 CGIonicStepper: ec = -34.37870046 e0 = -34.37870107 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870052 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02219695 -34.37865831 total_electronic_charge: 16.00000000 -4.02253320 -34.37869787 total_electronic_charge: 16.00000000 -4.02252996 -34.37870125 total_electronic_charge: 16.00000000 -4.02258283 -34.37870158 total_electronic_charge: 16.00000000 -4.02258836 -34.37870163 total_electronic_charge: 16.00000000 -4.02260115 -34.37870164 total_electronic_charge: 16.00000000 -4.02260925 -34.37870165 total_electronic_charge: 16.00000000 -4.02260639 -34.37870166 total_electronic_charge: 16.00000000 25.20485544 -40.94110871 3.92853063 -14.13591647 -8.43506255 2.92749670 20.21307554 0.00000000 -34.37870166 0.02041631 2.86325100 -0.00000000 0.00000000 0.00000000 0.00000000 0.00010891 0.00005709 -0.00000000 -0.02062126 -2.58989884 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00019224 -0.00002421 0.00000000 0.19811475 1.01541424 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00014642 0.00004791 -0.00000000 1.74159478 3.49639427 0.00000000 0.00000000 0.00000000 0.00000000 0.00009596 0.00004257 -0.00000000 -1.00578018 -3.12702511 1.45537424 0.00000000 0.00000000 0.00000000 0.00002532 0.00009707 0.00003799 -1.00578018 -3.12702510 -1.45537424 0.00000000 0.00000000 0.00000000 0.00002532 0.00009707 -0.00003799 -34.37870166 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000063 CGIonicStepper: fp0 = -0.00000047 CGIonicStepper: ec = -34.37870046 e0 = -34.37870166 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870059 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02224326 -34.37864976 total_electronic_charge: 16.00000000 -4.02261882 -34.37869763 total_electronic_charge: 16.00000000 -4.02261295 -34.37870171 total_electronic_charge: 16.00000000 -4.02267205 -34.37870212 total_electronic_charge: 16.00000000 -4.02267788 -34.37870218 total_electronic_charge: 16.00000000 -4.02269205 -34.37870220 total_electronic_charge: 16.00000000 -4.02270088 -34.37870220 total_electronic_charge: 16.00000000 -4.02269776 -34.37870221 total_electronic_charge: 16.00000000 25.20513165 -40.94173637 3.92851028 -14.13548244 -8.43512533 2.92784624 20.21307554 0.00000000 -34.37870221 0.02083314 2.86435610 -0.00000000 0.00000000 0.00000000 0.00000000 0.00020544 0.00015901 -0.00000000 -0.02121673 -2.58941833 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00009561 0.00002701 0.00000000 0.19721192 1.01657972 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00013475 -0.00003551 -0.00000000 1.74273957 3.49617117 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001105 0.00000748 -0.00000000 -1.00622702 -3.12649139 1.45526700 0.00000000 0.00000000 0.00000000 -0.00002058 0.00006981 0.00010667 -1.00622702 -3.12649139 -1.45526700 0.00000000 0.00000000 0.00000000 -0.00002058 0.00006981 -0.00010667 -34.37870221 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000063 CGIonicStepper: fp0 = -0.00000039 CGIonicStepper: ec = -34.37870046 e0 = -34.37870221 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870066 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 4.64100000 total_electronic_charge: 16.00000000 -4.02229305 -34.37863923 total_electronic_charge: 16.00000000 -4.02271239 -34.37869715 total_electronic_charge: 16.00000000 -4.02270338 -34.37870210 total_electronic_charge: 16.00000000 -4.02276946 -34.37870259 total_electronic_charge: 16.00000000 -4.02277562 -34.37870266 total_electronic_charge: 16.00000000 -4.02279138 -34.37870268 total_electronic_charge: 16.00000000 -4.02280094 -34.37870269 total_electronic_charge: 16.00000000 -4.02279764 -34.37870270 total_electronic_charge: 16.00000000 25.20543298 -40.94242188 3.92848830 -14.13500828 -8.43519382 2.92822807 20.21307554 0.00000000 -34.37870270 0.02129166 2.86557170 -0.00000001 0.00000000 0.00000000 0.00000000 0.00031248 0.00027104 -0.00000000 -0.02187175 -2.58888977 -0.00000000 0.00000000 0.00000000 0.00000000 0.00001082 0.00008335 0.00000000 0.19621881 1.01786176 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00012202 -0.00012687 -0.00000000 1.74399884 3.49592575 0.00000000 0.00000000 0.00000000 0.00000000 -0.00012936 -0.00003117 -0.00000000 -1.00671855 -3.12590431 1.45514903 0.00000000 0.00000000 0.00000000 -0.00007111 0.00003982 0.00018229 -1.00671855 -3.12590430 -1.45514903 0.00000000 0.00000000 0.00000000 -0.00007111 0.00003982 -0.00018229 -34.37870270 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000063 CGIonicStepper: fp0 = -0.00000029 CGIonicStepper: ec = -34.37870046 e0 = -34.37870270 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870075 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 1.12730078 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02211695 -34.37863150 total_electronic_charge: 16.00000000 -4.02282103 -34.37869683 total_electronic_charge: 16.00000000 -4.02272769 -34.37870263 total_electronic_charge: 16.00000000 -4.02280251 -34.37870322 total_electronic_charge: 16.00000000 -4.02280097 -34.37870328 total_electronic_charge: 16.00000000 -4.02283006 -34.37870331 total_electronic_charge: 16.00000000 -4.02282127 -34.37870332 total_electronic_charge: 16.00000000 -4.02283680 -34.37870332 total_electronic_charge: 16.00000000 25.20549724 -40.94252746 3.92846384 -14.13493427 -8.43520267 2.92827207 20.21307554 0.00000000 -34.37870332 0.02199248 2.86687232 -0.00000001 0.00000000 0.00000000 0.00000000 0.00015787 0.00010895 -0.00000000 -0.02241570 -2.58835875 -0.00000000 0.00000000 0.00000000 0.00000000 0.00002728 0.00005176 0.00000000 0.19525567 1.01882072 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00011356 -0.00003972 -0.00000000 1.74493602 3.49568673 0.00000000 0.00000000 0.00000000 0.00000000 0.00001944 0.00001476 -0.00000000 -1.00720596 -3.12536725 1.45523140 0.00000000 0.00000000 0.00000000 -0.00006507 0.00003948 0.00015964 -1.00720596 -3.12536725 -1.45523140 0.00000000 0.00000000 0.00000000 -0.00006507 0.00003948 -0.00015964 -34.37870332 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000063 CGIonicStepper: fp0 = -0.00000048 CGIonicStepper: ec = -34.37870270 e0 = -34.37870332 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870276 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02206982 -34.37861693 total_electronic_charge: 16.00000000 -4.02285827 -34.37869603 total_electronic_charge: 16.00000000 -4.02275174 -34.37870305 total_electronic_charge: 16.00000000 -4.02283587 -34.37870375 total_electronic_charge: 16.00000000 -4.02283411 -34.37870383 total_electronic_charge: 16.00000000 -4.02286697 -34.37870386 total_electronic_charge: 16.00000000 -4.02285694 -34.37870387 total_electronic_charge: 16.00000000 -4.02287471 -34.37870388 total_electronic_charge: 16.00000000 25.20555128 -40.94262128 3.92843674 -14.13486216 -8.43520846 2.92831683 20.21307554 0.00000000 -34.37870388 0.02276339 2.86830299 -0.00000001 0.00000000 0.00000000 0.00000000 -0.00000877 -0.00006159 -0.00000000 -0.02301404 -2.58777464 0.00000000 0.00000000 0.00000000 0.00000000 0.00002594 0.00004881 -0.00000000 0.19419621 1.01987557 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00010407 0.00005798 -0.00000000 1.74596693 3.49542380 0.00000000 0.00000000 0.00000000 0.00000000 0.00017779 0.00006360 -0.00000000 -1.00774212 -3.12477649 1.45532201 0.00000000 0.00000000 0.00000000 -0.00006060 0.00003946 0.00013701 -1.00774212 -3.12477649 -1.45532201 0.00000000 0.00000000 0.00000000 -0.00006060 0.00003946 -0.00013701 -34.37870388 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000063 CGIonicStepper: fp0 = -0.00000036 CGIonicStepper: ec = -34.37870270 e0 = -34.37870388 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870283 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02202230 -34.37859913 total_electronic_charge: 16.00000000 -4.02290066 -34.37869484 total_electronic_charge: 16.00000000 -4.02277904 -34.37870334 total_electronic_charge: 16.00000000 -4.02287328 -34.37870419 total_electronic_charge: 16.00000000 -4.02287101 -34.37870429 total_electronic_charge: 16.00000000 -4.02290737 -34.37870432 total_electronic_charge: 16.00000000 -4.02289621 -34.37870434 total_electronic_charge: 16.00000000 -4.02291589 -34.37870434 total_electronic_charge: 16.00000000 25.20560546 -40.94271520 3.92840770 -14.13478871 -8.43521360 2.92836167 20.21307554 0.00000000 -34.37870435 0.02361139 2.86987674 -0.00000001 0.00000000 0.00000000 0.00000000 -0.00019162 -0.00024900 -0.00000000 -0.02367222 -2.58713211 0.00000000 0.00000000 0.00000000 0.00000000 0.00002398 0.00004586 -0.00000000 0.19303080 1.02103591 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00009347 0.00016617 -0.00000000 1.74710092 3.49513458 0.00000000 0.00000000 0.00000000 0.00000000 0.00035136 0.00011671 0.00000000 -1.00833189 -3.12412666 1.45542168 0.00000000 0.00000000 0.00000000 -0.00005572 0.00003949 0.00011213 -1.00833189 -3.12412666 -1.45542168 0.00000000 0.00000000 0.00000000 -0.00005572 0.00003949 -0.00011212 -34.37870435 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000063 CGIonicStepper: fp0 = -0.00000022 CGIonicStepper: ec = -34.37870270 e0 = -34.37870435 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870291 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 1.43311106 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02160006 -34.37858651 total_electronic_charge: 16.00000000 -4.02278983 -34.37869467 total_electronic_charge: 16.00000000 -4.02258602 -34.37870392 total_electronic_charge: 16.00000000 -4.02276173 -34.37870484 total_electronic_charge: 16.00000000 -4.02274659 -34.37870496 total_electronic_charge: 16.00000000 -4.02280637 -34.37870501 total_electronic_charge: 16.00000000 -4.02277765 -34.37870503 total_electronic_charge: 16.00000000 -4.02281766 -34.37870503 total_electronic_charge: 16.00000000 25.20512895 -40.94166841 3.92842664 -14.13549881 -8.43509342 2.92776654 20.21307554 0.00000000 -34.37870504 0.02442413 2.87149166 -0.00000001 0.00000000 0.00000000 0.00000000 -0.00012833 -0.00016519 -0.00000000 -0.02442777 -2.58632524 0.00000000 0.00000000 0.00000000 0.00000000 -0.00005646 0.00002435 -0.00000000 0.19155704 1.02257638 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00005788 0.00011164 -0.00000000 1.74879538 3.49490875 0.00000000 0.00000000 0.00000000 0.00000000 0.00025139 0.00006223 0.00000000 -1.00908612 -3.12331752 1.45565186 0.00000000 0.00000000 0.00000000 -0.00001822 0.00005738 0.00002555 -1.00908612 -3.12331752 -1.45565186 0.00000000 0.00000000 0.00000000 -0.00001822 0.00005738 -0.00002555 -34.37870504 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000062 CGIonicStepper: fp0 = -0.00000049 CGIonicStepper: ec = -34.37870435 e0 = -34.37870504 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870441 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02134937 -34.37856224 total_electronic_charge: 16.00000000 -4.02268090 -34.37869309 total_electronic_charge: 16.00000000 -4.02245163 -34.37870428 total_electronic_charge: 16.00000000 -4.02264830 -34.37870540 total_electronic_charge: 16.00000000 -4.02263198 -34.37870555 total_electronic_charge: 16.00000000 -4.02269807 -34.37870560 total_electronic_charge: 16.00000000 -4.02266707 -34.37870562 total_electronic_charge: 16.00000000 -4.02271106 -34.37870563 total_electronic_charge: 16.00000000 25.20458592 -40.94048965 3.92844833 -14.13629364 -8.43495661 2.92710506 20.21307554 0.00000000 -34.37870564 0.02531814 2.87326807 -0.00000001 0.00000000 0.00000000 0.00000000 -0.00005751 -0.00007369 -0.00000000 -0.02525889 -2.58543768 0.00000000 0.00000000 0.00000000 0.00000000 -0.00013081 -0.00002037 -0.00000000 0.18993590 1.02427089 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00001865 0.00005399 -0.00000000 1.75065928 3.49466033 0.00000000 0.00000000 0.00000000 0.00000000 0.00014342 0.00000351 -0.00000000 -1.00991578 -3.12242746 1.45590505 0.00000000 0.00000000 0.00000000 0.00002298 0.00007613 -0.00006866 -1.00991578 -3.12242746 -1.45590505 0.00000000 0.00000000 0.00000000 0.00002298 0.00007613 0.00006866 -34.37870564 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000062 CGIonicStepper: fp0 = -0.00000033 CGIonicStepper: ec = -34.37870435 e0 = -34.37870564 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870448 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02108105 -34.37853258 total_electronic_charge: 16.00000000 -4.02256388 -34.37869092 total_electronic_charge: 16.00000000 -4.02230439 -34.37870446 total_electronic_charge: 16.00000000 -4.02252382 -34.37870581 total_electronic_charge: 16.00000000 -4.02250522 -34.37870600 total_electronic_charge: 16.00000000 -4.02257838 -34.37870606 total_electronic_charge: 16.00000000 -4.02254389 -34.37870609 total_electronic_charge: 16.00000000 -4.02259265 -34.37870610 total_electronic_charge: 16.00000000 25.20398018 -40.93917716 3.92847351 -14.13717840 -8.43480424 2.92636918 20.21307554 0.00000000 -34.37870611 0.02630156 2.87522213 -0.00000001 0.00000000 0.00000000 0.00000000 0.00002193 0.00002641 -0.00000000 -0.02617311 -2.58446137 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00021341 -0.00006860 0.00000000 0.18815264 1.02613486 -0.00000000 0.00000000 0.00000000 0.00000000 0.00002432 -0.00000772 -0.00000000 1.75270956 3.49438706 0.00000000 0.00000000 0.00000000 0.00000000 0.00002339 -0.00006129 -0.00000000 -1.01082841 -3.12144840 1.45618357 0.00000000 0.00000000 0.00000000 0.00006822 0.00009674 -0.00017219 -1.01082840 -3.12144840 -1.45618357 0.00000000 0.00000000 0.00000000 0.00006822 0.00009674 0.00017219 -34.37870611 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000062 CGIonicStepper: fp0 = -0.00000015 CGIonicStepper: ec = -34.37870435 e0 = -34.37870611 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870455 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.65899536 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02226847 -34.37864741 total_electronic_charge: 16.00000000 -4.02257000 -34.37870117 total_electronic_charge: 16.00000000 -4.02263506 -34.37870585 total_electronic_charge: 16.00000000 -4.02266184 -34.37870632 total_electronic_charge: 16.00000000 -4.02267541 -34.37870638 total_electronic_charge: 16.00000000 -4.02268054 -34.37870640 total_electronic_charge: 16.00000000 -4.02270019 -34.37870641 total_electronic_charge: 16.00000000 -4.02268570 -34.37870642 total_electronic_charge: 16.00000000 25.20431902 -40.93988685 3.92840537 -14.13667240 -8.43487156 2.92678079 20.21307554 0.00000000 -34.37870642 0.02685908 2.87631277 -0.00000001 0.00000000 0.00000000 0.00000000 0.00006777 0.00008094 -0.00000000 -0.02688443 -2.58399825 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00010493 0.00003027 0.00000000 0.18720575 1.02714230 -0.00000000 0.00000000 0.00000000 0.00000000 0.00004204 -0.00002224 -0.00000000 1.75384959 3.49417694 0.00000000 0.00000000 0.00000000 0.00000000 -0.00002279 -0.00008453 -0.00000000 -1.01125722 -3.12081843 1.45616306 0.00000000 0.00000000 0.00000000 0.00000184 0.00006162 -0.00010132 -1.01125722 -3.12081843 -1.45616306 0.00000000 0.00000000 0.00000000 0.00000184 0.00006162 0.00010132 -34.37870642 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000024 CGIonicStepper: fp0 = -0.00000022 CGIonicStepper: ec = -34.37870611 e0 = -34.37870642 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870613 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02235649 -34.37863535 total_electronic_charge: 16.00000000 -4.02267159 -34.37870035 total_electronic_charge: 16.00000000 -4.02273902 -34.37870598 total_electronic_charge: 16.00000000 -4.02276799 -34.37870654 total_electronic_charge: 16.00000000 -4.02278000 -34.37870661 total_electronic_charge: 16.00000000 -4.02278662 -34.37870664 total_electronic_charge: 16.00000000 -4.02280364 -34.37870665 total_electronic_charge: 16.00000000 -4.02279188 -34.37870665 total_electronic_charge: 16.00000000 25.20472588 -40.94070842 3.92833403 -14.13610355 -8.43495459 2.92723046 20.21307554 0.00000000 -34.37870665 0.02747235 2.87751247 -0.00000001 0.00000000 0.00000000 0.00000000 0.00010778 0.00011419 -0.00000000 -0.02766689 -2.58348882 -0.00000000 0.00000000 0.00000000 0.00000000 0.00004160 0.00010769 0.00000000 0.18616418 1.02825048 -0.00000000 0.00000000 0.00000000 0.00000000 0.00006213 -0.00004106 -0.00000000 1.75510361 3.49394581 0.00000000 0.00000000 0.00000000 0.00000000 -0.00008050 -0.00011398 -0.00000000 -1.01172892 -3.12012547 1.45614050 0.00000000 0.00000000 0.00000000 -0.00006785 0.00002087 -0.00002573 -1.01172892 -3.12012547 -1.45614050 0.00000000 0.00000000 0.00000000 -0.00006785 0.00002087 0.00002573 -34.37870665 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000024 CGIonicStepper: fp0 = -0.00000012 CGIonicStepper: ec = -34.37870611 e0 = -34.37870665 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870616 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02242266 -34.37862050 total_electronic_charge: 16.00000000 -4.02277605 -34.37869916 total_electronic_charge: 16.00000000 -4.02284661 -34.37870598 total_electronic_charge: 16.00000000 -4.02287982 -34.37870665 total_electronic_charge: 16.00000000 -4.02289245 -34.37870674 total_electronic_charge: 16.00000000 -4.02290017 -34.37870677 total_electronic_charge: 16.00000000 -4.02291811 -34.37870678 total_electronic_charge: 16.00000000 -4.02290597 -34.37870679 total_electronic_charge: 16.00000000 25.20517433 -40.94160966 3.92825542 -14.13548103 -8.43504584 2.92772136 20.21307554 0.00000000 -34.37870679 0.02814696 2.87883215 -0.00000001 0.00000000 0.00000000 0.00000000 0.00015198 0.00015034 -0.00000000 -0.02852758 -2.58292844 0.00000000 0.00000000 0.00000000 0.00000000 0.00019981 0.00019534 -0.00000000 0.18501844 1.02946948 -0.00000000 0.00000000 0.00000000 0.00000000 0.00008419 -0.00006107 -0.00000000 1.75648304 3.49369157 0.00000000 0.00000000 0.00000000 0.00000000 -0.00014528 -0.00014678 -0.00000000 -1.01224778 -3.11936321 1.45611568 0.00000000 0.00000000 0.00000000 -0.00014440 -0.00002404 0.00005736 -1.01224778 -3.11936321 -1.45611568 0.00000000 0.00000000 0.00000000 -0.00014440 -0.00002403 -0.00005736 -34.37870679 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000024 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37870611 e0 = -34.37870679 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870619 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 2.16692724 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02188564 -34.37840595 total_electronic_charge: 16.00000000 -4.02294261 -34.37868040 total_electronic_charge: 16.00000000 -4.02285157 -34.37870424 total_electronic_charge: 16.00000000 -4.02298085 -34.37870659 total_electronic_charge: 16.00000000 -4.02298322 -34.37870688 total_electronic_charge: 16.00000000 -4.02302369 -34.37870697 total_electronic_charge: 16.00000000 -4.02302721 -34.37870702 total_electronic_charge: 16.00000000 -4.02303720 -34.37870704 total_electronic_charge: 16.00000000 25.20551367 -40.94232406 3.92819255 -14.13497514 -8.43511407 2.92811615 20.21307554 0.00000000 -34.37870705 0.02950704 2.88134583 -0.00000001 0.00000000 0.00000000 0.00000000 0.00005909 0.00003213 -0.00000000 -0.02986915 -2.58172956 0.00000000 0.00000000 0.00000000 0.00000000 0.00033003 0.00023871 -0.00000000 0.18305080 1.03159146 -0.00000000 0.00000000 0.00000000 0.00000000 0.00010811 -0.00000496 -0.00000000 1.75880811 3.49308947 0.00000000 0.00000000 0.00000000 0.00000000 -0.00008896 -0.00013639 -0.00000000 -1.01332139 -3.11802216 1.45612860 0.00000000 0.00000000 0.00000000 -0.00019660 -0.00006082 0.00011098 -1.01332139 -3.11802216 -1.45612860 0.00000000 0.00000000 0.00000000 -0.00019660 -0.00006082 -0.00011098 -34.37870705 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000025 CGIonicStepper: fp0 = 0.00000008 CGIonicStepper: ec = -34.37870679 e0 = -34.37870705 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870682 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.33888317 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02223688 -34.37866792 total_electronic_charge: 16.00000000 -4.02301440 -34.37870380 total_electronic_charge: 16.00000000 -4.02275346 -34.37870694 total_electronic_charge: 16.00000000 -4.02289124 -34.37870725 total_electronic_charge: 16.00000000 -4.02285779 -34.37870730 total_electronic_charge: 16.00000000 -4.02291327 -34.37870731 total_electronic_charge: 16.00000000 -4.02287406 -34.37870732 total_electronic_charge: 16.00000000 -4.02291092 -34.37870732 total_electronic_charge: 16.00000000 25.20481583 -40.94093004 3.92830387 -14.13593119 -8.43496580 2.92734244 20.21307554 0.00000000 -34.37870733 0.03002704 2.88222980 -0.00000001 0.00000000 0.00000000 0.00000000 -0.00003747 -0.00003282 -0.00000000 -0.02999376 -2.58108457 -0.00000000 0.00000000 0.00000000 0.00000000 0.00009528 0.00012100 -0.00000000 0.18249211 1.03230561 -0.00000000 0.00000000 0.00000000 0.00000000 0.00010309 0.00003093 -0.00000000 1.75950708 3.49274905 0.00000000 0.00000000 0.00000000 0.00000000 0.00003725 -0.00008487 -0.00000000 -1.01388182 -3.11762852 1.45624396 0.00000000 0.00000000 0.00000000 -0.00008586 0.00000415 -0.00002929 -1.01388182 -3.11762852 -1.45624396 0.00000000 0.00000000 0.00000000 -0.00008586 0.00000415 0.00002929 -34.37870733 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000029 CGIonicStepper: fp0 = -0.00000013 CGIonicStepper: ec = -34.37870705 e0 = -34.37870733 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870707 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.00000000 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02285737 -34.37870666 total_electronic_charge: 16.00000000 -4.02289671 -34.37870731 total_electronic_charge: 16.00000000 -4.02285582 -34.37870737 total_electronic_charge: 16.00000000 -4.02286978 -34.37870738 total_electronic_charge: 16.00000000 -4.02286966 -34.37870738 total_electronic_charge: 16.00000000 -4.02287030 -34.37870738 total_electronic_charge: 16.00000000 -4.02287242 -34.37870738 total_electronic_charge: 16.00000000 -4.02287081 -34.37870738 total_electronic_charge: 16.00000000 25.20455185 -40.94044926 3.92836226 -14.13625895 -8.43491328 2.92708920 20.21307554 0.00000000 -34.37870738 0.02998957 2.88219697 -0.00000001 0.00000000 0.00000000 0.00000000 0.00000869 0.00002256 -0.00000000 -0.02989848 -2.58096357 -0.00000000 0.00000000 0.00000000 0.00000000 0.00002721 0.00008017 0.00000000 0.18259520 1.03233654 -0.00000000 0.00000000 0.00000000 0.00000000 0.00009410 0.00000527 -0.00000000 1.75954433 3.49266417 0.00000000 0.00000000 0.00000000 0.00000000 0.00001614 -0.00008144 -0.00000000 -1.01396768 -3.11762437 1.45621467 0.00000000 0.00000000 0.00000000 -0.00005224 0.00002479 -0.00005782 -1.01396768 -3.11762437 -1.45621467 0.00000000 0.00000000 0.00000000 -0.00005224 0.00002479 0.00005782 -34.37870738 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000006 CGIonicStepper: fp0 = -0.00000004 CGIonicStepper: ec = -34.37870733 e0 = -34.37870738 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870733 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02281801 -34.37870654 total_electronic_charge: 16.00000000 -4.02285469 -34.37870734 total_electronic_charge: 16.00000000 -4.02280967 -34.37870741 total_electronic_charge: 16.00000000 -4.02282397 -34.37870741 total_electronic_charge: 16.00000000 -4.02282297 -34.37870741 total_electronic_charge: 16.00000000 -4.02282376 -34.37870741 total_electronic_charge: 16.00000000 -4.02282419 -34.37870741 total_electronic_charge: 16.00000000 -4.02282400 -34.37870741 total_electronic_charge: 16.00000000 25.20427162 -40.93993125 3.92842566 -14.13661472 -8.43485873 2.92681064 20.21307554 0.00000000 -34.37870741 0.02994835 2.88216087 -0.00000001 0.00000000 0.00000000 0.00000000 0.00004510 0.00005336 -0.00000000 -0.02979368 -2.58083046 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00005011 0.00003585 0.00000000 0.18270859 1.03237056 -0.00000000 0.00000000 0.00000000 0.00000000 0.00008437 -0.00002427 -0.00000000 1.75958530 3.49257082 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001151 -0.00008010 -0.00000000 -1.01406213 -3.11761980 1.45618245 0.00000000 0.00000000 0.00000000 -0.00001438 0.00004643 -0.00008968 -1.01406213 -3.11761980 -1.45618245 0.00000000 0.00000000 0.00000000 -0.00001438 0.00004643 0.00008968 -34.37870741 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000006 CGIonicStepper: fp0 = -0.00000002 CGIonicStepper: ec = -34.37870733 e0 = -34.37870741 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870734 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.40077427 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02301889 -34.37870715 total_electronic_charge: 16.00000000 -4.02287149 -34.37870743 total_electronic_charge: 16.00000000 -4.02288721 -34.37870746 total_electronic_charge: 16.00000000 -4.02287335 -34.37870746 total_electronic_charge: 16.00000000 -4.02287265 -34.37870746 total_electronic_charge: 16.00000000 -4.02286834 -34.37870746 total_electronic_charge: 16.00000000 -4.02286911 -34.37870746 total_electronic_charge: 16.00000000 -4.02286646 -34.37870746 total_electronic_charge: 16.00000000 25.20438295 -40.94021448 3.92843889 -14.13642351 -8.43489132 2.92697198 20.21307554 0.00000000 -34.37870746 0.02997843 2.88220107 -0.00000001 0.00000000 0.00000000 0.00000000 0.00001976 0.00000406 -0.00000000 -0.02980560 -2.58074612 0.00000000 0.00000000 0.00000000 0.00000000 -0.00003346 0.00004467 0.00000000 0.18283427 1.03235869 -0.00000000 0.00000000 0.00000000 0.00000000 0.00007042 -0.00000062 -0.00000000 1.75958872 3.49245670 0.00000000 0.00000000 0.00000000 0.00000000 0.00002555 -0.00005604 -0.00000000 -1.01411092 -3.11757170 1.45608103 0.00000000 0.00000000 0.00000000 -0.00002180 0.00004299 -0.00006084 -1.01411092 -3.11757170 -1.45608103 0.00000000 0.00000000 0.00000000 -0.00002180 0.00004299 0.00006084 -34.37870746 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000005 CGIonicStepper: fp0 = -0.00000004 CGIonicStepper: ec = -34.37870741 e0 = -34.37870746 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870742 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02307899 -34.37870712 total_electronic_charge: 16.00000000 -4.02291761 -34.37870746 total_electronic_charge: 16.00000000 -4.02293472 -34.37870749 total_electronic_charge: 16.00000000 -4.02291951 -34.37870749 total_electronic_charge: 16.00000000 -4.02291864 -34.37870749 total_electronic_charge: 16.00000000 -4.02291379 -34.37870749 total_electronic_charge: 16.00000000 -4.02291459 -34.37870749 total_electronic_charge: 16.00000000 -4.02291160 -34.37870749 total_electronic_charge: 16.00000000 25.20450469 -40.94052425 3.92845271 -14.13621357 -8.43492708 2.92714946 20.21307554 0.00000000 -34.37870749 0.03001152 2.88224529 -0.00000001 0.00000000 0.00000000 0.00000000 -0.00000635 -0.00004777 -0.00000000 -0.02981871 -2.58065334 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001588 0.00005088 -0.00000000 0.18297252 1.03234563 -0.00000000 0.00000000 0.00000000 0.00000000 0.00005512 0.00002531 -0.00000000 1.75959248 3.49233118 0.00000000 0.00000000 0.00000000 0.00000000 0.00006588 -0.00002964 -0.00000000 -1.01416458 -3.11751880 1.45596946 0.00000000 0.00000000 0.00000000 -0.00002995 0.00003903 -0.00002920 -1.01416458 -3.11751880 -1.45596946 0.00000000 0.00000000 0.00000000 -0.00002995 0.00003903 0.00002920 -34.37870749 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000005 CGIonicStepper: fp0 = -0.00000003 CGIonicStepper: ec = -34.37870741 e0 = -34.37870749 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870742 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.12453353 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02303740 -34.37870733 total_electronic_charge: 16.00000000 -4.02290421 -34.37870750 total_electronic_charge: 16.00000000 -4.02292923 -34.37870751 total_electronic_charge: 16.00000000 -4.02292155 -34.37870752 total_electronic_charge: 16.00000000 -4.02292070 -34.37870752 total_electronic_charge: 16.00000000 -4.02292031 -34.37870752 total_electronic_charge: 16.00000000 -4.02291956 -34.37870752 total_electronic_charge: 16.00000000 -4.02291968 -34.37870752 total_electronic_charge: 16.00000000 25.20453033 -40.94059873 3.92846098 -14.13616410 -8.43493600 2.92719324 20.21307554 0.00000000 -34.37870752 0.03000891 2.88220252 -0.00000001 0.00000000 0.00000000 0.00000000 0.00002856 -0.00000893 -0.00000000 -0.02983608 -2.58059196 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001092 0.00005019 0.00000000 0.18304329 1.03236947 -0.00000000 0.00000000 0.00000000 0.00000000 0.00005245 -0.00000377 -0.00000000 1.75965879 3.49228733 0.00000000 0.00000000 0.00000000 0.00000000 0.00003457 -0.00003602 -0.00000000 -1.01420061 -3.11747378 1.45592763 0.00000000 0.00000000 0.00000000 -0.00003222 0.00003795 -0.00001826 -1.01420061 -3.11747378 -1.45592763 0.00000000 0.00000000 0.00000000 -0.00003222 0.00003795 0.00001826 -34.37870752 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000002 CGIonicStepper: ec = -34.37870749 e0 = -34.37870752 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870750 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02305775 -34.37870731 total_electronic_charge: 16.00000000 -4.02291142 -34.37870751 total_electronic_charge: 16.00000000 -4.02293879 -34.37870753 total_electronic_charge: 16.00000000 -4.02293050 -34.37870753 total_electronic_charge: 16.00000000 -4.02292958 -34.37870753 total_electronic_charge: 16.00000000 -4.02292916 -34.37870753 total_electronic_charge: 16.00000000 -4.02292830 -34.37870753 total_electronic_charge: 16.00000000 -4.02292848 -34.37870753 total_electronic_charge: 16.00000000 25.20455826 -40.94068049 3.92847028 -14.13610982 -8.43494576 2.92724142 20.21307554 0.00000000 -34.37870753 0.03000604 2.88215549 -0.00000001 0.00000000 0.00000000 0.00000000 0.00006513 0.00003184 -0.00000000 -0.02985519 -2.58052443 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000502 0.00005005 0.00000000 0.18312115 1.03239568 -0.00000000 0.00000000 0.00000000 0.00000000 0.00004943 -0.00003552 -0.00000000 1.75973173 3.49223909 0.00000000 0.00000000 0.00000000 0.00000000 0.00000063 -0.00004286 -0.00000000 -1.01424023 -3.11742425 1.45588162 0.00000000 0.00000000 0.00000000 -0.00003478 0.00003671 -0.00000613 -1.01424023 -3.11742425 -1.45588163 0.00000000 0.00000000 0.00000000 -0.00003478 0.00003671 0.00000613 -34.37870753 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37870749 e0 = -34.37870753 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870750 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02308048 -34.37870727 total_electronic_charge: 16.00000000 -4.02291949 -34.37870752 total_electronic_charge: 16.00000000 -4.02294962 -34.37870754 total_electronic_charge: 16.00000000 -4.02294050 -34.37870754 total_electronic_charge: 16.00000000 -4.02293950 -34.37870754 total_electronic_charge: 16.00000000 -4.02293904 -34.37870754 total_electronic_charge: 16.00000000 -4.02293809 -34.37870754 total_electronic_charge: 16.00000000 -4.02293829 -34.37870754 total_electronic_charge: 16.00000000 25.20458900 -40.94077052 3.92848057 -14.13605008 -8.43495651 2.92729442 20.21307554 0.00000000 -34.37870754 0.03000289 2.88210375 -0.00000001 0.00000000 0.00000000 0.00000000 0.00010523 0.00007659 -0.00000000 -0.02987620 -2.58045015 0.00000000 0.00000000 0.00000000 0.00000000 0.00000141 0.00004998 0.00000000 0.18320678 1.03242452 -0.00000000 0.00000000 0.00000000 0.00000000 0.00004611 -0.00007043 -0.00000000 1.75981196 3.49218604 0.00000000 0.00000000 0.00000000 0.00000000 -0.00003666 -0.00005038 -0.00000000 -1.01428382 -3.11736978 1.45583101 0.00000000 0.00000000 0.00000000 -0.00003761 0.00003534 0.00000722 -1.01428382 -3.11736978 -1.45583102 0.00000000 0.00000000 0.00000000 -0.00003761 0.00003534 -0.00000722 -34.37870754 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37870749 e0 = -34.37870754 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870750 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 1.61203127 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02313320 -34.37870657 total_electronic_charge: 16.00000000 -4.02293875 -34.37870749 total_electronic_charge: 16.00000000 -4.02297069 -34.37870758 total_electronic_charge: 16.00000000 -4.02295890 -34.37870758 total_electronic_charge: 16.00000000 -4.02295664 -34.37870759 total_electronic_charge: 16.00000000 -4.02295573 -34.37870759 total_electronic_charge: 16.00000000 -4.02295320 -34.37870759 total_electronic_charge: 16.00000000 -4.02295459 -34.37870759 total_electronic_charge: 16.00000000 25.20461440 -40.94085713 3.92849789 -14.13599426 -8.43496848 2.92734511 20.21307554 0.00000000 -34.37870759 0.03010392 2.88211141 -0.00000002 0.00000000 0.00000000 0.00000000 0.00007847 0.00003890 -0.00000000 -0.02990280 -2.58030122 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000519 0.00003626 0.00000000 0.18336698 1.03239251 -0.00000000 0.00000000 0.00000000 0.00000000 0.00003505 -0.00005275 -0.00000000 1.75988219 3.49206497 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000250 -0.00002962 -0.00000000 -1.01437950 -3.11726187 1.45577081 0.00000000 0.00000000 0.00000000 -0.00003247 0.00003819 0.00001494 -1.01437950 -3.11726187 -1.45577081 0.00000000 0.00000000 0.00000000 -0.00003247 0.00003819 -0.00001494 -34.37870759 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000005 CGIonicStepper: fp0 = -0.00000004 CGIonicStepper: ec = -34.37870754 e0 = -34.37870759 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870755 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02316728 -34.37870639 total_electronic_charge: 16.00000000 -4.02295436 -34.37870751 total_electronic_charge: 16.00000000 -4.02298911 -34.37870761 total_electronic_charge: 16.00000000 -4.02297613 -34.37870762 total_electronic_charge: 16.00000000 -4.02297354 -34.37870762 total_electronic_charge: 16.00000000 -4.02297261 -34.37870762 total_electronic_charge: 16.00000000 -4.02296963 -34.37870762 total_electronic_charge: 16.00000000 -4.02297135 -34.37870762 total_electronic_charge: 16.00000000 25.20463972 -40.94094932 3.92851699 -14.13593379 -8.43498122 2.92740086 20.21307554 0.00000000 -34.37870762 0.03021505 2.88211984 -0.00000002 0.00000000 0.00000000 0.00000000 0.00005128 -0.00000070 -0.00000000 -0.02993205 -2.58013739 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001420 0.00002500 0.00000000 0.18354320 1.03235730 -0.00000000 0.00000000 0.00000000 0.00000000 0.00002300 -0.00003380 -0.00000000 1.75995945 3.49193179 0.00000000 0.00000000 0.00000000 0.00000000 0.00003498 -0.00000686 -0.00000000 -1.01448475 -3.11714316 1.45570459 0.00000000 0.00000000 0.00000000 -0.00002700 0.00004160 0.00002346 -1.01448475 -3.11714316 -1.45570459 0.00000000 0.00000000 0.00000000 -0.00002700 0.00004160 -0.00002346 -34.37870762 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000005 CGIonicStepper: fp0 = -0.00000003 CGIonicStepper: ec = -34.37870754 e0 = -34.37870762 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870755 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02320513 -34.37870616 total_electronic_charge: 16.00000000 -4.02297107 -34.37870752 total_electronic_charge: 16.00000000 -4.02300921 -34.37870764 total_electronic_charge: 16.00000000 -4.02299496 -34.37870765 total_electronic_charge: 16.00000000 -4.02299208 -34.37870765 total_electronic_charge: 16.00000000 -4.02299108 -34.37870765 total_electronic_charge: 16.00000000 -4.02298777 -34.37870765 total_electronic_charge: 16.00000000 -4.02298970 -34.37870765 total_electronic_charge: 16.00000000 25.20466744 -40.94105061 3.92853804 -14.13586732 -8.43499521 2.92746217 20.21307554 0.00000000 -34.37870765 0.03033729 2.88212911 -0.00000002 0.00000000 0.00000000 0.00000000 0.00002137 -0.00004421 -0.00000000 -0.02996423 -2.57995718 0.00000000 0.00000000 0.00000000 0.00000000 -0.00002428 0.00001279 -0.00000000 0.18373704 1.03231856 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000974 -0.00001299 -0.00000000 1.76004443 3.49178529 0.00000000 0.00000000 0.00000000 0.00000000 0.00007622 0.00001817 -0.00000000 -1.01460052 -3.11701259 1.45563174 0.00000000 0.00000000 0.00000000 -0.00002099 0.00004539 0.00003283 -1.01460052 -3.11701259 -1.45563174 0.00000000 0.00000000 0.00000000 -0.00002099 0.00004539 -0.00003283 -34.37870765 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000005 CGIonicStepper: fp0 = -0.00000002 CGIonicStepper: ec = -34.37870754 e0 = -34.37870765 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870756 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.40016835 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02304392 -34.37870730 total_electronic_charge: 16.00000000 -4.02295029 -34.37870764 total_electronic_charge: 16.00000000 -4.02297548 -34.37870768 total_electronic_charge: 16.00000000 -4.02297287 -34.37870768 total_electronic_charge: 16.00000000 -4.02297119 -34.37870768 total_electronic_charge: 16.00000000 -4.02297281 -34.37870768 total_electronic_charge: 16.00000000 -4.02296971 -34.37870768 total_electronic_charge: 16.00000000 -4.02297247 -34.37870768 total_electronic_charge: 16.00000000 25.20461063 -40.94092662 3.92854438 -14.13595327 -8.43498279 2.92739351 20.21307554 0.00000000 -34.37870768 0.03039910 2.88208797 -0.00000002 0.00000000 0.00000000 0.00000000 0.00004236 -0.00002756 -0.00000000 -0.02999915 -2.57988478 0.00000000 0.00000000 0.00000000 0.00000000 -0.00003234 0.00001120 0.00000000 0.18381089 1.03229276 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000963 -0.00002075 -0.00000000 1.76014876 3.49175502 0.00000000 0.00000000 0.00000000 0.00000000 0.00005538 0.00001128 -0.00000000 -1.01465980 -3.11692401 1.45564048 0.00000000 0.00000000 0.00000000 -0.00001697 0.00004813 0.00002670 -1.01465980 -3.11692401 -1.45564048 0.00000000 0.00000000 0.00000000 -0.00001697 0.00004813 -0.00002670 -34.37870768 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000002 CGIonicStepper: ec = -34.37870765 e0 = -34.37870768 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870766 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02303232 -34.37870725 total_electronic_charge: 16.00000000 -4.02292996 -34.37870766 total_electronic_charge: 16.00000000 -4.02295813 -34.37870770 total_electronic_charge: 16.00000000 -4.02295544 -34.37870770 total_electronic_charge: 16.00000000 -4.02295386 -34.37870770 total_electronic_charge: 16.00000000 -4.02295570 -34.37870770 total_electronic_charge: 16.00000000 -4.02295252 -34.37870770 total_electronic_charge: 16.00000000 -4.02295553 -34.37870770 total_electronic_charge: 16.00000000 25.20454768 -40.94079063 3.92855214 -14.13604788 -8.43496902 2.92731800 20.21307554 0.00000000 -34.37870770 0.03046708 2.88204272 -0.00000002 0.00000000 0.00000000 0.00000000 0.00006443 -0.00001013 -0.00000000 -0.03003756 -2.57980515 0.00000000 0.00000000 0.00000000 0.00000000 -0.00004050 0.00000370 0.00000000 0.18389213 1.03226438 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000942 -0.00002871 -0.00000000 1.76026352 3.49172171 0.00000000 0.00000000 0.00000000 0.00000000 0.00003248 0.00000380 -0.00000000 -1.01472501 -3.11682657 1.45565010 0.00000000 0.00000000 0.00000000 -0.00001260 0.00005061 0.00002033 -1.01472501 -3.11682657 -1.45565010 0.00000000 0.00000000 0.00000000 -0.00001260 0.00005061 -0.00002033 -34.37870770 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000002 CGIonicStepper: ec = -34.37870765 e0 = -34.37870770 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870766 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02302121 -34.37870718 total_electronic_charge: 16.00000000 -4.02290891 -34.37870768 total_electronic_charge: 16.00000000 -4.02293982 -34.37870772 total_electronic_charge: 16.00000000 -4.02293691 -34.37870773 total_electronic_charge: 16.00000000 -4.02293519 -34.37870773 total_electronic_charge: 16.00000000 -4.02293723 -34.37870773 total_electronic_charge: 16.00000000 -4.02293375 -34.37870773 total_electronic_charge: 16.00000000 -4.02293706 -34.37870773 total_electronic_charge: 16.00000000 25.20447787 -40.94064043 3.92856074 -14.13615211 -8.43495379 2.92723494 20.21307554 0.00000000 -34.37870773 0.03054186 2.88199294 -0.00000002 0.00000000 0.00000000 0.00000000 0.00008874 0.00000896 -0.00000000 -0.03007981 -2.57971756 0.00000000 0.00000000 0.00000000 0.00000000 -0.00004922 -0.00000440 0.00000000 0.18398148 1.03223316 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000919 -0.00003746 -0.00000000 1.76038976 3.49168507 0.00000000 0.00000000 0.00000000 0.00000000 0.00000731 -0.00000442 -0.00000000 -1.01479674 -3.11671939 1.45566067 0.00000000 0.00000000 0.00000000 -0.00000779 0.00005329 0.00001335 -1.01479674 -3.11671939 -1.45566067 0.00000000 0.00000000 0.00000000 -0.00000779 0.00005329 -0.00001335 -34.37870773 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000002 CGIonicStepper: ec = -34.37870765 e0 = -34.37870773 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870766 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 4.64100000 total_electronic_charge: 16.00000000 -4.02300926 -34.37870709 total_electronic_charge: 16.00000000 -4.02288580 -34.37870769 total_electronic_charge: 16.00000000 -4.02291978 -34.37870775 total_electronic_charge: 16.00000000 -4.02291658 -34.37870775 total_electronic_charge: 16.00000000 -4.02291469 -34.37870775 total_electronic_charge: 16.00000000 -4.02291693 -34.37870775 total_electronic_charge: 16.00000000 -4.02291312 -34.37870775 total_electronic_charge: 16.00000000 -4.02291675 -34.37870775 total_electronic_charge: 16.00000000 25.20440101 -40.94047515 3.92857020 -14.13626678 -8.43493704 2.92714357 20.21307554 0.00000000 -34.37870775 0.03062411 2.88193818 -0.00000002 0.00000000 0.00000000 0.00000000 0.00011548 0.00002995 -0.00000000 -0.03012629 -2.57962120 0.00000000 0.00000000 0.00000000 0.00000000 -0.00005878 -0.00001329 0.00000000 0.18407978 1.03219882 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000894 -0.00004709 -0.00000000 1.76052863 3.49164477 0.00000000 0.00000000 0.00000000 0.00000000 -0.00002037 -0.00001346 -0.00000000 -1.01487564 -3.11660150 1.45567231 0.00000000 0.00000000 0.00000000 -0.00000251 0.00005623 0.00000568 -1.01487564 -3.11660150 -1.45567231 0.00000000 0.00000000 0.00000000 -0.00000251 0.00005623 -0.00000568 -34.37870775 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000002 CGIonicStepper: ec = -34.37870765 e0 = -34.37870775 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870767 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 6.10510000 total_electronic_charge: 16.00000000 -4.02299614 -34.37870698 total_electronic_charge: 16.00000000 -4.02286037 -34.37870770 total_electronic_charge: 16.00000000 -4.02289773 -34.37870777 total_electronic_charge: 16.00000000 -4.02289423 -34.37870778 total_electronic_charge: 16.00000000 -4.02289215 -34.37870778 total_electronic_charge: 16.00000000 -4.02289462 -34.37870778 total_electronic_charge: 16.00000000 -4.02289042 -34.37870778 total_electronic_charge: 16.00000000 -4.02289441 -34.37870778 total_electronic_charge: 16.00000000 25.20431647 -40.94029335 3.92858062 -14.13639290 -8.43491861 2.92704309 20.21307554 0.00000000 -34.37870778 0.03071459 2.88187795 -0.00000002 0.00000000 0.00000000 0.00000000 0.00014490 0.00005303 -0.00000000 -0.03017741 -2.57951521 0.00000000 0.00000000 0.00000000 0.00000000 -0.00006928 -0.00002307 0.00000000 0.18418790 1.03216105 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000867 -0.00005769 -0.00000000 1.76068137 3.49160044 0.00000000 0.00000000 0.00000000 0.00000000 -0.00005080 -0.00002340 -0.00000000 -1.01496244 -3.11647181 1.45568510 0.00000000 0.00000000 0.00000000 0.00000331 0.00005947 -0.00000275 -1.01496244 -3.11647181 -1.45568510 0.00000000 0.00000000 0.00000000 0.00000331 0.00005947 0.00000275 -34.37870778 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000002 CGIonicStepper: ec = -34.37870765 e0 = -34.37870778 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870767 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 7.71561000 total_electronic_charge: 16.00000000 -4.02298170 -34.37870683 total_electronic_charge: 16.00000000 -4.02283241 -34.37870771 total_electronic_charge: 16.00000000 -4.02287349 -34.37870779 total_electronic_charge: 16.00000000 -4.02286964 -34.37870780 total_electronic_charge: 16.00000000 -4.02286735 -34.37870780 total_electronic_charge: 16.00000000 -4.02287007 -34.37870780 total_electronic_charge: 16.00000000 -4.02286545 -34.37870780 total_electronic_charge: 16.00000000 -4.02286984 -34.37870780 total_electronic_charge: 16.00000000 25.20422348 -40.94009339 3.92859208 -14.13653162 -8.43489834 2.92693257 20.21307554 0.00000000 -34.37870780 0.03081413 2.88181169 -0.00000002 0.00000000 0.00000000 0.00000000 0.00017724 0.00007841 -0.00000000 -0.03023365 -2.57939862 0.00000000 0.00000000 0.00000000 0.00000000 -0.00008084 -0.00003382 0.00000000 0.18430684 1.03211949 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000837 -0.00006934 -0.00000000 1.76084940 3.49155168 0.00000000 0.00000000 0.00000000 0.00000000 -0.00008427 -0.00003434 -0.00000000 -1.01505791 -3.11632916 1.45569918 0.00000000 0.00000000 0.00000000 0.00000971 0.00006302 -0.00001203 -1.01505791 -3.11632915 -1.45569918 0.00000000 0.00000000 0.00000000 0.00000971 0.00006302 0.00001203 -34.37870780 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37870765 e0 = -34.37870780 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870767 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 9.48717100 total_electronic_charge: 16.00000000 -4.02296582 -34.37870665 total_electronic_charge: 16.00000000 -4.02280166 -34.37870771 total_electronic_charge: 16.00000000 -4.02284682 -34.37870781 total_electronic_charge: 16.00000000 -4.02284260 -34.37870782 total_electronic_charge: 16.00000000 -4.02284008 -34.37870782 total_electronic_charge: 16.00000000 -4.02284306 -34.37870782 total_electronic_charge: 16.00000000 -4.02283798 -34.37870782 total_electronic_charge: 16.00000000 -4.02284282 -34.37870782 total_electronic_charge: 16.00000000 25.20412119 -40.93987345 3.92860468 -14.13668420 -8.43487605 2.92681101 20.21307554 0.00000000 -34.37870782 0.03092361 2.88173881 -0.00000002 0.00000000 0.00000000 0.00000000 0.00021281 0.00010633 -0.00000000 -0.03029551 -2.57927037 0.00000000 0.00000000 0.00000000 0.00000000 -0.00009356 -0.00004564 0.00000000 0.18443767 1.03207379 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000804 -0.00008216 -0.00000000 1.76103422 3.49149804 0.00000000 0.00000000 0.00000000 0.00000000 -0.00012108 -0.00004636 -0.00000000 -1.01516293 -3.11617223 1.45571466 0.00000000 0.00000000 0.00000000 0.00001674 0.00006694 -0.00002224 -1.01516293 -3.11617223 -1.45571466 0.00000000 0.00000000 0.00000000 0.00001674 0.00006694 0.00002224 -34.37870782 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37870765 e0 = -34.37870782 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870768 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 6.28014097 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02347679 -34.37868849 total_electronic_charge: 16.00000000 -4.02266345 -34.37870616 total_electronic_charge: 16.00000000 -4.02292645 -34.37870781 total_electronic_charge: 16.00000000 -4.02285792 -34.37870795 total_electronic_charge: 16.00000000 -4.02286029 -34.37870797 total_electronic_charge: 16.00000000 -4.02285185 -34.37870798 total_electronic_charge: 16.00000000 -4.02285485 -34.37870798 total_electronic_charge: 16.00000000 -4.02284943 -34.37870798 total_electronic_charge: 16.00000000 25.20422330 -40.94002454 3.92857502 -14.13658416 -8.43489761 2.92689436 20.21307554 0.00000000 -34.37870798 0.03152454 2.88158678 -0.00000002 0.00000000 0.00000000 0.00000000 0.00015623 0.00006561 -0.00000000 -0.03060838 -2.57886137 0.00000000 0.00000000 0.00000000 0.00000000 -0.00008245 -0.00005295 0.00000000 0.18490950 1.03182959 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000464 -0.00004486 -0.00000000 1.76156834 3.49126152 0.00000000 0.00000000 0.00000000 0.00000000 -0.00008199 -0.00003308 -0.00000000 -1.01551848 -3.11554902 1.45574732 0.00000000 0.00000000 0.00000000 0.00001070 0.00006217 -0.00002136 -1.01551848 -3.11554902 -1.45574732 0.00000000 0.00000000 0.00000000 0.00001070 0.00006217 0.00002136 -34.37870798 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000016 CGIonicStepper: fp0 = -0.00000013 CGIonicStepper: ec = -34.37870782 e0 = -34.37870798 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870784 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02355032 -34.37868454 total_electronic_charge: 16.00000000 -4.02265379 -34.37870592 total_electronic_charge: 16.00000000 -4.02294191 -34.37870792 total_electronic_charge: 16.00000000 -4.02286583 -34.37870810 total_electronic_charge: 16.00000000 -4.02286781 -34.37870812 total_electronic_charge: 16.00000000 -4.02285835 -34.37870813 total_electronic_charge: 16.00000000 -4.02286136 -34.37870813 total_electronic_charge: 16.00000000 -4.02285544 -34.37870813 total_electronic_charge: 16.00000000 25.20433947 -40.94020141 3.92854905 -14.13647191 -8.43492334 2.92698603 20.21307554 0.00000000 -34.37870813 0.03218557 2.88141955 -0.00000003 0.00000000 0.00000000 0.00000000 0.00010393 0.00002078 -0.00000000 -0.03095253 -2.57841148 0.00000000 0.00000000 0.00000000 0.00000000 -0.00006518 -0.00005863 0.00000000 0.18542851 1.03156098 -0.00000001 0.00000000 0.00000000 0.00000000 0.00000196 -0.00000565 -0.00000000 1.76215588 3.49100136 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00003596 -0.00001828 -0.00000000 -1.01590959 -3.11486348 1.45578324 0.00000000 0.00000000 0.00000000 0.00000385 0.00005814 -0.00002093 -1.01590959 -3.11486348 -1.45578324 0.00000000 0.00000000 0.00000000 0.00000385 0.00005814 0.00002093 -34.37870813 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000016 CGIonicStepper: fp0 = -0.00000011 CGIonicStepper: ec = -34.37870782 e0 = -34.37870813 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870786 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02362412 -34.37867972 total_electronic_charge: 16.00000000 -4.02264070 -34.37870560 total_electronic_charge: 16.00000000 -4.02295651 -34.37870802 total_electronic_charge: 16.00000000 -4.02287311 -34.37870823 total_electronic_charge: 16.00000000 -4.02287512 -34.37870826 total_electronic_charge: 16.00000000 -4.02286473 -34.37870827 total_electronic_charge: 16.00000000 -4.02286798 -34.37870827 total_electronic_charge: 16.00000000 -4.02286149 -34.37870828 total_electronic_charge: 16.00000000 25.20446517 -40.94039411 3.92852118 -14.13634907 -8.43495144 2.92708685 20.21307554 0.00000000 -34.37870828 0.03291269 2.88123559 -0.00000003 0.00000000 0.00000000 0.00000000 0.00004699 -0.00002883 -0.00000000 -0.03133109 -2.57791659 0.00000000 0.00000000 0.00000000 0.00000000 -0.00004585 -0.00006392 -0.00000000 0.18599942 1.03126550 -0.00000001 0.00000000 0.00000000 0.00000000 -0.00000093 0.00003735 -0.00000000 1.76280216 3.49071518 -0.00000000 0.00000000 0.00000000 0.00000000 0.00001497 -0.00000196 -0.00000000 -1.01633981 -3.11410939 1.45582275 0.00000000 0.00000000 0.00000000 -0.00000383 0.00005380 -0.00002036 -1.01633981 -3.11410938 -1.45582275 0.00000000 0.00000000 0.00000000 -0.00000383 0.00005380 0.00002036 -34.37870828 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000016 CGIonicStepper: fp0 = -0.00000009 CGIonicStepper: ec = -34.37870782 e0 = -34.37870828 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870788 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 4.64100000 total_electronic_charge: 16.00000000 -4.02370517 -34.37867385 total_electronic_charge: 16.00000000 -4.02262595 -34.37870517 total_electronic_charge: 16.00000000 -4.02297233 -34.37870809 total_electronic_charge: 16.00000000 -4.02288092 -34.37870835 total_electronic_charge: 16.00000000 -4.02288303 -34.37870839 total_electronic_charge: 16.00000000 -4.02287164 -34.37870840 total_electronic_charge: 16.00000000 -4.02287515 -34.37870840 total_electronic_charge: 16.00000000 -4.02286806 -34.37870840 total_electronic_charge: 16.00000000 25.20460304 -40.94060577 3.92849071 -14.13621407 -8.43498232 2.92719773 20.21307554 0.00000000 -34.37870841 0.03371253 2.88103324 -0.00000003 0.00000000 0.00000000 0.00000000 -0.00001563 -0.00008357 -0.00000000 -0.03174751 -2.57737221 0.00000000 0.00000000 0.00000000 0.00000000 -0.00002465 -0.00006957 -0.00000000 0.18662743 1.03094048 -0.00000001 0.00000000 0.00000000 0.00000000 -0.00000410 0.00008461 -0.00000000 1.76351308 3.49040038 -0.00000000 0.00000000 0.00000000 0.00000000 0.00007107 0.00001600 -0.00000000 -1.01681305 -3.11327989 1.45586621 0.00000000 0.00000000 0.00000000 -0.00001228 0.00004905 -0.00001973 -1.01681305 -3.11327988 -1.45586621 0.00000000 0.00000000 0.00000000 -0.00001228 0.00004905 0.00001973 -34.37870841 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000016 CGIonicStepper: fp0 = -0.00000006 CGIonicStepper: ec = -34.37870782 e0 = -34.37870841 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870790 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.46353651 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02329499 -34.37870434 total_electronic_charge: 16.00000000 -4.02277283 -34.37870808 total_electronic_charge: 16.00000000 -4.02295828 -34.37870843 total_electronic_charge: 16.00000000 -4.02290224 -34.37870846 total_electronic_charge: 16.00000000 -4.02291086 -34.37870847 total_electronic_charge: 16.00000000 -4.02289768 -34.37870847 total_electronic_charge: 16.00000000 -4.02290902 -34.37870847 total_electronic_charge: 16.00000000 -4.02289594 -34.37870847 total_electronic_charge: 16.00000000 25.20480801 -40.94101705 3.92846678 -14.13593731 -8.43502890 2.92742325 20.21307554 0.00000000 -34.37870847 0.03397546 2.88087919 -0.00000003 0.00000000 0.00000000 0.00000000 0.00002007 -0.00000498 -0.00000000 -0.03191718 -2.57725220 0.00000000 0.00000000 0.00000000 0.00000000 0.00001649 -0.00004448 0.00000000 0.18684204 1.03091190 -0.00000001 0.00000000 0.00000000 0.00000000 0.00000409 0.00002420 -0.00000000 1.76383173 3.49030674 -0.00000000 0.00000000 0.00000000 0.00000000 0.00003950 0.00000178 -0.00000000 -1.01699014 -3.11294195 1.45586161 0.00000000 0.00000000 0.00000000 -0.00003174 0.00004028 -0.00000019 -1.01699014 -3.11294194 -1.45586161 0.00000000 0.00000000 0.00000000 -0.00003174 0.00004028 0.00000019 -34.37870847 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000006 CGIonicStepper: fp0 = -0.00000005 CGIonicStepper: ec = -34.37870841 e0 = -34.37870847 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870841 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02336761 -34.37870352 total_electronic_charge: 16.00000000 -4.02279244 -34.37870805 total_electronic_charge: 16.00000000 -4.02299783 -34.37870847 total_electronic_charge: 16.00000000 -4.02293744 -34.37870851 total_electronic_charge: 16.00000000 -4.02294652 -34.37870851 total_electronic_charge: 16.00000000 -4.02293334 -34.37870852 total_electronic_charge: 16.00000000 -4.02294407 -34.37870852 total_electronic_charge: 16.00000000 -4.02293149 -34.37870852 total_electronic_charge: 16.00000000 25.20503972 -40.94147083 3.92843358 -14.13563105 -8.43507994 2.92767132 20.21307554 0.00000000 -34.37870852 0.03426468 2.88070975 -0.00000004 0.00000000 0.00000000 0.00000000 0.00004926 0.00007967 -0.00000000 -0.03210382 -2.57712018 0.00000000 0.00000000 0.00000000 0.00000000 0.00005873 -0.00002595 0.00000000 0.18707810 1.03088046 -0.00000001 0.00000000 0.00000000 0.00000000 0.00001193 -0.00003925 -0.00000000 1.76418225 3.49020374 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000045 -0.00001444 -0.00000000 -1.01718494 -3.11257022 1.45585655 0.00000000 0.00000000 0.00000000 -0.00005236 0.00002865 0.00002168 -1.01718494 -3.11257021 -1.45585655 0.00000000 0.00000000 0.00000000 -0.00005236 0.00002865 -0.00002168 -34.37870852 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000006 CGIonicStepper: fp0 = -0.00000003 CGIonicStepper: ec = -34.37870841 e0 = -34.37870852 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870842 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02345100 -34.37870251 total_electronic_charge: 16.00000000 -4.02281801 -34.37870798 total_electronic_charge: 16.00000000 -4.02304402 -34.37870849 total_electronic_charge: 16.00000000 -4.02297770 -34.37870854 total_electronic_charge: 16.00000000 -4.02298764 -34.37870854 total_electronic_charge: 16.00000000 -4.02297332 -34.37870855 total_electronic_charge: 16.00000000 -4.02298483 -34.37870855 total_electronic_charge: 16.00000000 -4.02297132 -34.37870855 total_electronic_charge: 16.00000000 25.20529679 -40.94197183 3.92839624 -14.13529348 -8.43513625 2.92794420 20.21307554 0.00000000 -34.37870855 0.03458282 2.88052335 -0.00000004 0.00000000 0.00000000 0.00000000 0.00008044 0.00017310 -0.00000000 -0.03230912 -2.57697496 0.00000000 0.00000000 0.00000000 0.00000000 0.00010501 -0.00000613 0.00000000 0.18733778 1.03084587 -0.00000001 0.00000000 0.00000000 0.00000000 0.00002047 -0.00010891 -0.00000000 1.76456783 3.49009044 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00004287 -0.00003232 -0.00000000 -1.01739923 -3.11216131 1.45585099 0.00000000 0.00000000 0.00000000 -0.00007486 0.00001579 0.00004560 -1.01739923 -3.11216131 -1.45585099 0.00000000 0.00000000 0.00000000 -0.00007486 0.00001579 -0.00004560 -34.37870855 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000006 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37870841 e0 = -34.37870855 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870843 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 3.46799660 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02403340 -34.37866263 total_electronic_charge: 16.00000000 -4.02268685 -34.37870438 total_electronic_charge: 16.00000000 -4.02317915 -34.37870822 total_electronic_charge: 16.00000000 -4.02304260 -34.37870857 total_electronic_charge: 16.00000000 -4.02305965 -34.37870862 total_electronic_charge: 16.00000000 -4.02303518 -34.37870863 total_electronic_charge: 16.00000000 -4.02305613 -34.37870864 total_electronic_charge: 16.00000000 -4.02303159 -34.37870865 total_electronic_charge: 16.00000000 25.20568310 -40.94267672 3.92832719 -14.13482361 -8.43521861 2.92832139 20.21307554 0.00000000 -34.37870865 0.03557508 2.88016223 -0.00000004 0.00000000 0.00000000 0.00000000 0.00007906 0.00028274 -0.00000000 -0.03279253 -2.57656487 0.00000000 0.00000000 0.00000000 0.00000000 0.00016186 0.00001458 0.00000000 0.18810251 1.03063784 -0.00000001 0.00000000 0.00000000 0.00000000 0.00003141 -0.00018424 -0.00000000 1.76563004 3.48973340 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00008275 -0.00005043 -0.00000000 -1.01808824 -3.11097356 1.45588064 0.00000000 0.00000000 0.00000000 -0.00010383 -0.00000341 0.00006972 -1.01808824 -3.11097356 -1.45588064 0.00000000 0.00000000 0.00000000 -0.00010383 -0.00000341 -0.00006972 -34.37870865 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000011 CGIonicStepper: fp0 = -0.00000004 CGIonicStepper: ec = -34.37870855 e0 = -34.37870865 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870856 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.87030294 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02327094 -34.37867581 total_electronic_charge: 16.00000000 -4.02284623 -34.37870575 total_electronic_charge: 16.00000000 -4.02299935 -34.37870854 total_electronic_charge: 16.00000000 -4.02298554 -34.37870880 total_electronic_charge: 16.00000000 -4.02297112 -34.37870884 total_electronic_charge: 16.00000000 -4.02298562 -34.37870885 total_electronic_charge: 16.00000000 -4.02296194 -34.37870885 total_electronic_charge: 16.00000000 -4.02298164 -34.37870886 total_electronic_charge: 16.00000000 25.20538410 -40.94200886 3.92836273 -14.13529169 -8.43515514 2.92793894 20.21307554 0.00000000 -34.37870886 0.03651772 2.88013068 -0.00000005 0.00000000 0.00000000 0.00000000 -0.00000766 0.00010801 -0.00000000 -0.03305138 -2.57619338 0.00000000 0.00000000 0.00000000 0.00000000 0.00012796 -0.00002959 0.00000000 0.18879946 1.03027256 -0.00000001 0.00000000 0.00000000 0.00000000 0.00002078 -0.00004618 -0.00000000 1.76647174 3.48937223 -0.00000000 0.00000000 0.00000000 0.00000000 0.00001626 -0.00001532 -0.00000000 -1.01879173 -3.10994326 1.45597618 0.00000000 0.00000000 0.00000000 -0.00007384 0.00001168 0.00002059 -1.01879172 -3.10994326 -1.45597617 0.00000000 0.00000000 0.00000000 -0.00007384 0.00001168 -0.00002059 -34.37870886 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000022 CGIonicStepper: fp0 = -0.00000013 CGIonicStepper: ec = -34.37870865 e0 = -34.37870886 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870867 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02322710 -34.37866900 total_electronic_charge: 16.00000000 -4.02277254 -34.37870523 total_electronic_charge: 16.00000000 -4.02293998 -34.37870860 total_electronic_charge: 16.00000000 -4.02292583 -34.37870891 total_electronic_charge: 16.00000000 -4.02291146 -34.37870896 total_electronic_charge: 16.00000000 -4.02292694 -34.37870897 total_electronic_charge: 16.00000000 -4.02290271 -34.37870898 total_electronic_charge: 16.00000000 -4.02292327 -34.37870899 total_electronic_charge: 16.00000000 25.20504044 -40.94125156 3.92839697 -14.13581432 -8.43508053 2.92751760 20.21307554 0.00000000 -34.37870899 0.03755462 2.88009598 -0.00000006 0.00000000 0.00000000 0.00000000 -0.00011258 -0.00007648 -0.00000000 -0.03333611 -2.57578475 0.00000000 0.00000000 0.00000000 0.00000000 0.00006874 -0.00007422 -0.00000000 0.18956612 1.02987074 -0.00000001 0.00000000 0.00000000 0.00000000 0.00000801 0.00010435 -0.00000000 1.76739762 3.48897494 -0.00000000 0.00000000 0.00000000 0.00000000 0.00012371 0.00002355 0.00000000 -1.01956556 -3.10880994 1.45608126 0.00000000 0.00000000 0.00000000 -0.00004115 0.00002824 -0.00003332 -1.01956556 -3.10880993 -1.45608126 0.00000000 0.00000000 0.00000000 -0.00004115 0.00002824 0.00003332 -34.37870899 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000022 CGIonicStepper: fp0 = -0.00000002 CGIonicStepper: ec = -34.37870865 e0 = -34.37870899 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870869 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.58407512 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02293918 -34.37870170 total_electronic_charge: 16.00000000 -4.02278972 -34.37870839 total_electronic_charge: 16.00000000 -4.02286992 -34.37870900 total_electronic_charge: 16.00000000 -4.02286756 -34.37870906 total_electronic_charge: 16.00000000 -4.02285808 -34.37870907 total_electronic_charge: 16.00000000 -4.02287002 -34.37870908 total_electronic_charge: 16.00000000 -4.02285219 -34.37870908 total_electronic_charge: 16.00000000 -4.02286817 -34.37870908 total_electronic_charge: 16.00000000 25.20470900 -40.94059547 3.92844884 -14.13626024 -8.43501122 2.92716696 20.21307554 0.00000000 -34.37870908 0.03799260 2.88000108 -0.00000006 0.00000000 0.00000000 0.00000000 -0.00004161 -0.00005218 -0.00000000 -0.03341856 -2.57564200 0.00000000 0.00000000 0.00000000 0.00000000 0.00001565 -0.00009310 -0.00000000 0.18998121 1.02976173 -0.00000002 0.00000000 0.00000000 0.00000000 0.00000550 0.00010293 -0.00000000 1.76801295 3.48878755 -0.00000000 0.00000000 0.00000000 0.00000000 0.00006284 0.00000504 -0.00000000 -1.02001760 -3.10817993 1.45610374 0.00000000 0.00000000 0.00000000 -0.00002221 0.00003991 -0.00005822 -1.02001760 -3.10817992 -1.45610374 0.00000000 0.00000000 0.00000000 -0.00002221 0.00003991 0.00005822 -34.37870908 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000008 CGIonicStepper: fp0 = -0.00000007 CGIonicStepper: ec = -34.37870899 e0 = -34.37870908 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870899 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02289581 -34.37870024 total_electronic_charge: 16.00000000 -4.02272488 -34.37870833 total_electronic_charge: 16.00000000 -4.02281403 -34.37870906 total_electronic_charge: 16.00000000 -4.02281138 -34.37870914 total_electronic_charge: 16.00000000 -4.02280168 -34.37870915 total_electronic_charge: 16.00000000 -4.02281431 -34.37870915 total_electronic_charge: 16.00000000 -4.02279640 -34.37870916 total_electronic_charge: 16.00000000 -4.02281274 -34.37870916 total_electronic_charge: 16.00000000 25.20436317 -40.93989132 3.92850074 -14.13674413 -8.43493762 2.92678075 20.21307554 0.00000000 -34.37870916 0.03847439 2.87989669 -0.00000006 0.00000000 0.00000000 0.00000000 0.00002823 -0.00002851 -0.00000000 -0.03350925 -2.57548497 0.00000000 0.00000000 0.00000000 0.00000000 -0.00002916 -0.00012092 0.00000000 0.19043780 1.02964182 -0.00000002 0.00000000 0.00000000 0.00000000 0.00000190 0.00010412 -0.00000000 1.76868981 3.48858141 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000776 -0.00001569 -0.00000000 -1.02051485 -3.10748692 1.45612846 0.00000000 0.00000000 0.00000000 0.00000041 0.00005135 -0.00008635 -1.02051484 -3.10748691 -1.45612846 0.00000000 0.00000000 0.00000000 0.00000041 0.00005135 0.00008635 -34.37870916 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000008 CGIonicStepper: fp0 = -0.00000005 CGIonicStepper: ec = -34.37870899 e0 = -34.37870916 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870900 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02284206 -34.37869843 total_electronic_charge: 16.00000000 -4.02265481 -34.37870822 total_electronic_charge: 16.00000000 -4.02275245 -34.37870911 total_electronic_charge: 16.00000000 -4.02274983 -34.37870919 total_electronic_charge: 16.00000000 -4.02273908 -34.37870921 total_electronic_charge: 16.00000000 -4.02275309 -34.37870921 total_electronic_charge: 16.00000000 -4.02273346 -34.37870922 total_electronic_charge: 16.00000000 -4.02275143 -34.37870922 total_electronic_charge: 16.00000000 25.20398373 -40.93911626 3.92855684 -14.13727677 -8.43485675 2.92635530 20.21307554 0.00000000 -34.37870922 0.03900435 2.87978185 -0.00000007 0.00000000 0.00000000 0.00000000 0.00010441 -0.00000250 -0.00000000 -0.03360902 -2.57531225 0.00000000 0.00000000 0.00000000 0.00000000 -0.00007835 -0.00015167 0.00000000 0.19094006 1.02950991 -0.00000002 0.00000000 0.00000000 0.00000000 -0.00000210 0.00010565 -0.00000000 1.76943436 3.48835466 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00008572 -0.00003852 -0.00000000 -1.02106182 -3.10672461 1.45615566 0.00000000 0.00000000 0.00000000 0.00002550 0.00006382 -0.00011738 -1.02106181 -3.10672460 -1.45615566 0.00000000 0.00000000 0.00000000 0.00002550 0.00006382 0.00011738 -34.37870922 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000008 CGIonicStepper: fp0 = -0.00000002 CGIonicStepper: ec = -34.37870899 e0 = -34.37870922 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870901 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 1.49618580 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02331084 -34.37868952 total_electronic_charge: 16.00000000 -4.02267104 -34.37870754 total_electronic_charge: 16.00000000 -4.02293469 -34.37870916 total_electronic_charge: 16.00000000 -4.02283849 -34.37870932 total_electronic_charge: 16.00000000 -4.02287179 -34.37870935 total_electronic_charge: 16.00000000 -4.02284064 -34.37870935 total_electronic_charge: 16.00000000 -4.02286125 -34.37870936 total_electronic_charge: 16.00000000 -4.02284124 -34.37870936 total_electronic_charge: 16.00000000 25.20425999 -40.93972828 3.92853726 -14.13685424 -8.43492408 2.92670768 20.21307554 0.00000000 -34.37870936 0.03976408 2.87963736 -0.00000008 0.00000000 0.00000000 0.00000000 0.00009886 0.00004849 -0.00000000 -0.03381073 -2.57525033 0.00000000 0.00000000 0.00000000 0.00000000 -0.00003921 -0.00012567 0.00000000 0.19155900 1.02945247 -0.00000002 0.00000000 0.00000000 0.00000000 -0.00000116 0.00005847 -0.00000000 1.77026930 3.48803576 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00009247 -0.00003601 -0.00000000 -1.02171266 -3.10571818 1.45607192 0.00000000 0.00000000 0.00000000 0.00000150 0.00004905 -0.00007647 -1.02171265 -3.10571817 -1.45607191 0.00000000 0.00000000 0.00000000 0.00000150 0.00004905 0.00007647 -34.37870936 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000013 CGIonicStepper: fp0 = -0.00000011 CGIonicStepper: ec = -34.37870922 e0 = -34.37870936 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870923 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02346843 -34.37868549 total_electronic_charge: 16.00000000 -4.02275632 -34.37870729 total_electronic_charge: 16.00000000 -4.02304645 -34.37870925 total_electronic_charge: 16.00000000 -4.02294048 -34.37870944 total_electronic_charge: 16.00000000 -4.02297508 -34.37870947 total_electronic_charge: 16.00000000 -4.02294228 -34.37870948 total_electronic_charge: 16.00000000 -4.02296346 -34.37870949 total_electronic_charge: 16.00000000 -4.02294246 -34.37870949 total_electronic_charge: 16.00000000 25.20458311 -40.94042566 3.92851854 -14.13638271 -8.43500277 2.92709365 20.21307554 0.00000000 -34.37870949 0.04059978 2.87947841 -0.00000008 0.00000000 0.00000000 0.00000000 0.00009703 0.00010256 -0.00000000 -0.03403261 -2.57518222 0.00000001 0.00000000 0.00000000 0.00000000 0.00001255 -0.00009804 0.00000000 0.19223984 1.02938928 -0.00000002 0.00000000 0.00000000 0.00000000 0.00000031 0.00000761 -0.00000000 1.77118772 3.48768496 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00010106 -0.00003406 -0.00000000 -1.02242859 -3.10461111 1.45597979 0.00000000 0.00000000 0.00000000 -0.00002430 0.00003278 -0.00003177 -1.02242858 -3.10461110 -1.45597979 0.00000000 0.00000000 0.00000000 -0.00002430 0.00003278 0.00003177 -34.37870949 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000013 CGIonicStepper: fp0 = -0.00000008 CGIonicStepper: ec = -34.37870922 e0 = -34.37870949 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870925 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02362819 -34.37868056 total_electronic_charge: 16.00000000 -4.02284871 -34.37870693 total_electronic_charge: 16.00000000 -4.02316664 -34.37870931 total_electronic_charge: 16.00000000 -4.02305068 -34.37870954 total_electronic_charge: 16.00000000 -4.02308838 -34.37870958 total_electronic_charge: 16.00000000 -4.02305262 -34.37870959 total_electronic_charge: 16.00000000 -4.02307569 -34.37870960 total_electronic_charge: 16.00000000 -4.02305278 -34.37870960 total_electronic_charge: 16.00000000 25.20493591 -40.94118799 3.92849813 -14.13586682 -8.43508883 2.92751623 20.21307554 0.00000000 -34.37870960 0.04151905 2.87930357 -0.00000009 0.00000000 0.00000000 0.00000000 0.00009542 0.00016181 -0.00000000 -0.03427669 -2.57510730 0.00000001 0.00000000 0.00000000 0.00000000 0.00006889 -0.00006788 0.00000000 0.19298876 1.02931977 -0.00000002 0.00000000 0.00000000 0.00000000 0.00000196 -0.00004839 -0.00000000 1.77219799 3.48729909 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00011047 -0.00003191 -0.00000000 -1.02321611 -3.10339333 1.45587846 0.00000000 0.00000000 0.00000000 -0.00005250 0.00001508 0.00001718 -1.02321610 -3.10339332 -1.45587846 0.00000000 0.00000000 0.00000000 -0.00005250 0.00001508 -0.00001718 -34.37870960 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000013 CGIonicStepper: fp0 = -0.00000005 CGIonicStepper: ec = -34.37870922 e0 = -34.37870960 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870926 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.53080473 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02315178 -34.37870220 total_electronic_charge: 16.00000000 -4.02307810 -34.37870897 total_electronic_charge: 16.00000000 -4.02311461 -34.37870961 total_electronic_charge: 16.00000000 -4.02311191 -34.37870968 total_electronic_charge: 16.00000000 -4.02310334 -34.37870968 total_electronic_charge: 16.00000000 -4.02311280 -34.37870969 total_electronic_charge: 16.00000000 -4.02310102 -34.37870969 total_electronic_charge: 16.00000000 -4.02311051 -34.37870969 total_electronic_charge: 16.00000000 25.20503923 -40.94143475 3.92851015 -14.13570594 -8.43511839 2.92764339 20.21307554 0.00000000 -34.37870969 0.04201774 2.87938868 -0.00000010 0.00000000 0.00000000 0.00000000 -0.00000775 0.00004121 -0.00000000 -0.03431486 -2.57514232 0.00000001 0.00000000 0.00000000 0.00000000 0.00007338 -0.00006219 0.00000000 0.19331926 1.02924088 -0.00000002 0.00000000 0.00000000 0.00000000 -0.00000410 0.00001816 -0.00000000 1.77253071 3.48709790 -0.00000000 0.00000000 0.00000000 0.00000000 0.00001276 0.00001374 -0.00000000 -1.02361407 -3.10284403 1.45585119 0.00000000 0.00000000 0.00000000 -0.00004976 0.00001596 0.00002001 -1.02361406 -3.10284402 -1.45585119 0.00000000 0.00000000 0.00000000 -0.00004976 0.00001596 -0.00002001 -34.37870969 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000009 CGIonicStepper: fp0 = -0.00000005 CGIonicStepper: ec = -34.37870960 e0 = -34.37870969 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870961 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02320463 -34.37870067 total_electronic_charge: 16.00000000 -4.02313344 -34.37870886 total_electronic_charge: 16.00000000 -4.02317076 -34.37870964 total_electronic_charge: 16.00000000 -4.02317087 -34.37870971 total_electronic_charge: 16.00000000 -4.02316056 -34.37870972 total_electronic_charge: 16.00000000 -4.02317254 -34.37870973 total_electronic_charge: 16.00000000 -4.02315848 -34.37870973 total_electronic_charge: 16.00000000 -4.02317016 -34.37870973 total_electronic_charge: 16.00000000 25.20514569 -40.94168666 3.92851295 -14.13553433 -8.43514738 2.92778269 20.21307554 0.00000000 -34.37870973 0.04256630 2.87948231 -0.00000010 0.00000000 0.00000000 0.00000000 -0.00013399 -0.00008485 -0.00000000 -0.03435686 -2.57518084 0.00000001 0.00000000 0.00000000 0.00000000 0.00006648 -0.00006022 -0.00000000 0.19368281 1.02915411 -0.00000003 0.00000000 0.00000000 0.00000000 -0.00001222 0.00009125 -0.00000000 1.77289670 3.48687659 -0.00000000 0.00000000 0.00000000 0.00000000 0.00014430 0.00006393 -0.00000000 -1.02405183 -3.10223981 1.45582119 0.00000000 0.00000000 0.00000000 -0.00004658 0.00001644 0.00002287 -1.02405182 -3.10223980 -1.45582119 0.00000000 0.00000000 0.00000000 -0.00004658 0.00001644 -0.00002287 -34.37870973 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000009 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37870960 e0 = -34.37870973 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870962 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 1.59675876 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02304886 -34.37869621 total_electronic_charge: 16.00000000 -4.02312683 -34.37870856 total_electronic_charge: 16.00000000 -4.02318405 -34.37870967 total_electronic_charge: 16.00000000 -4.02318470 -34.37870979 total_electronic_charge: 16.00000000 -4.02318398 -34.37870980 total_electronic_charge: 16.00000000 -4.02318577 -34.37870981 total_electronic_charge: 16.00000000 -4.02318613 -34.37870981 total_electronic_charge: 16.00000000 -4.02318520 -34.37870981 total_electronic_charge: 16.00000000 25.20498731 -40.94141592 3.92854770 -14.13571057 -8.43511832 2.92764762 20.21307554 0.00000000 -34.37870981 0.04322859 2.87953336 -0.00000011 0.00000000 0.00000000 0.00000000 -0.00018121 -0.00013534 -0.00000000 -0.03435133 -2.57529698 0.00000001 0.00000000 0.00000000 0.00000000 0.00001041 -0.00007341 -0.00000000 0.19419832 1.02911941 -0.00000003 0.00000000 0.00000000 0.00000000 -0.00001892 0.00012032 -0.00000000 1.77357228 3.48661927 -0.00000000 0.00000000 0.00000000 0.00000000 0.00018606 0.00008573 -0.00000000 -1.02473387 -3.10134628 1.45580052 0.00000000 0.00000000 0.00000000 -0.00002699 0.00002543 0.00000592 -1.02473386 -3.10134626 -1.45580051 0.00000000 0.00000000 0.00000000 -0.00002699 0.00002543 -0.00000592 -34.37870981 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000008 CGIonicStepper: fp0 = -0.00000005 CGIonicStepper: ec = -34.37870973 e0 = -34.37870981 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870974 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02306282 -34.37869341 total_electronic_charge: 16.00000000 -4.02314336 -34.37870836 total_electronic_charge: 16.00000000 -4.02320901 -34.37870970 total_electronic_charge: 16.00000000 -4.02320805 -34.37870984 total_electronic_charge: 16.00000000 -4.02320817 -34.37870986 total_electronic_charge: 16.00000000 -4.02320932 -34.37870987 total_electronic_charge: 16.00000000 -4.02321057 -34.37870987 total_electronic_charge: 16.00000000 -4.02320891 -34.37870987 total_electronic_charge: 16.00000000 25.20481993 -40.94113215 3.92859275 -14.13590212 -8.43508828 2.92749674 20.21307554 0.00000000 -34.37870987 0.04395712 2.87958951 -0.00000012 0.00000000 0.00000000 0.00000000 -0.00022802 -0.00019370 -0.00000000 -0.03434526 -2.57542473 0.00000001 0.00000000 0.00000000 0.00000000 -0.00003764 -0.00008907 -0.00000000 0.19476538 1.02908123 -0.00000003 0.00000000 0.00000000 0.00000000 -0.00002595 0.00015301 -0.00000000 1.77431541 3.48633622 -0.00000000 0.00000000 0.00000000 0.00000000 0.00023279 0.00010959 -0.00000000 -1.02548410 -3.10036339 1.45577778 0.00000000 0.00000000 0.00000000 -0.00000446 0.00003498 -0.00001285 -1.02548409 -3.10036338 -1.45577777 0.00000000 0.00000000 0.00000000 -0.00000446 0.00003498 0.00001285 -34.37870987 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000008 CGIonicStepper: fp0 = -0.00000003 CGIonicStepper: ec = -34.37870973 e0 = -34.37870987 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870975 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 1.18957999 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02301596 -34.37869738 total_electronic_charge: 16.00000000 -4.02309604 -34.37870900 total_electronic_charge: 16.00000000 -4.02319855 -34.37870992 total_electronic_charge: 16.00000000 -4.02320665 -34.37871002 total_electronic_charge: 16.00000000 -4.02318443 -34.37871004 total_electronic_charge: 16.00000000 -4.02321027 -34.37871005 total_electronic_charge: 16.00000000 -4.02319130 -34.37871005 total_electronic_charge: 16.00000000 -4.02321131 -34.37871005 total_electronic_charge: 16.00000000 25.20452941 -40.94060417 3.92866221 -14.13626812 -8.43502938 2.92720278 20.21307554 0.00000000 -34.37871005 0.04451695 2.87945654 -0.00000013 0.00000000 0.00000000 0.00000000 -0.00003202 -0.00001041 -0.00000000 -0.03437632 -2.57565196 0.00000001 0.00000000 0.00000000 0.00000000 -0.00004142 -0.00007724 0.00000000 0.19535267 1.02919296 -0.00000003 0.00000000 0.00000000 0.00000000 -0.00002116 0.00003735 -0.00000000 1.77535185 3.48613970 -0.00000000 0.00000000 0.00000000 0.00000000 0.00002763 0.00004550 -0.00000000 -1.02629990 -3.09926549 1.45574033 0.00000000 0.00000000 0.00000000 0.00000292 0.00003511 -0.00001310 -1.02629989 -3.09926547 -1.45574033 0.00000000 0.00000000 0.00000000 0.00000292 0.00003511 0.00001310 -34.37871005 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000023 CGIonicStepper: fp0 = -0.00000009 CGIonicStepper: ec = -34.37870987 e0 = -34.37871005 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37870990 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.00000000 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02321994 -34.37870982 total_electronic_charge: 16.00000000 -4.02321247 -34.37871004 total_electronic_charge: 16.00000000 -4.02323253 -34.37871006 total_electronic_charge: 16.00000000 -4.02322605 -34.37871006 total_electronic_charge: 16.00000000 -4.02322888 -34.37871006 total_electronic_charge: 16.00000000 -4.02322571 -34.37871006 total_electronic_charge: 16.00000000 -4.02322754 -34.37871006 total_electronic_charge: 16.00000000 -4.02322502 -34.37871006 total_electronic_charge: 16.00000000 25.20461948 -40.94080407 3.92865157 -14.13612702 -8.43505003 2.92732023 20.21307554 0.00000000 -34.37871006 0.04448492 2.87944612 -0.00000013 0.00000000 0.00000000 0.00000000 0.00001787 0.00001944 -0.00000000 -0.03441774 -2.57572920 0.00000001 0.00000000 0.00000000 0.00000000 -0.00000427 -0.00006637 0.00000000 0.19533151 1.02923031 -0.00000003 0.00000000 0.00000000 0.00000000 -0.00001586 0.00001605 -0.00000000 1.77537948 3.48618521 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000041 0.00003237 -0.00000000 -1.02629698 -3.09923037 1.45572723 0.00000000 0.00000000 0.00000000 -0.00001760 0.00002559 0.00000892 -1.02629697 -3.09923036 -1.45572722 0.00000000 0.00000000 0.00000000 -0.00001760 0.00002559 -0.00000892 -34.37871006 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871005 e0 = -34.37871006 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871005 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02325043 -34.37870977 total_electronic_charge: 16.00000000 -4.02323266 -34.37871004 total_electronic_charge: 16.00000000 -4.02325873 -34.37871007 total_electronic_charge: 16.00000000 -4.02324969 -34.37871007 total_electronic_charge: 16.00000000 -4.02325208 -34.37871007 total_electronic_charge: 16.00000000 -4.02325001 -34.37871007 total_electronic_charge: 16.00000000 -4.02325203 -34.37871007 total_electronic_charge: 16.00000000 -4.02324971 -34.37871007 total_electronic_charge: 16.00000000 25.20473597 -40.94103986 3.92863340 -14.13596517 -8.43507442 2.92744945 20.21307554 0.00000000 -34.37871007 0.04444970 2.87943467 -0.00000013 0.00000000 0.00000000 0.00000000 0.00005218 0.00005695 -0.00000000 -0.03446329 -2.57581416 0.00000001 0.00000000 0.00000000 0.00000000 0.00003770 -0.00004124 -0.00000000 0.19530824 1.02927139 -0.00000003 0.00000000 0.00000000 0.00000000 -0.00001190 -0.00000666 -0.00000000 1.77540987 3.48623526 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00003889 0.00001705 -0.00000000 -1.02629377 -3.09919175 1.45571281 0.00000000 0.00000000 0.00000000 -0.00003881 0.00001415 0.00003297 -1.02629376 -3.09919173 -1.45571281 0.00000000 0.00000000 0.00000000 -0.00003881 0.00001415 -0.00003297 -34.37871007 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = 0.00000000 CGIonicStepper: ec = -34.37871005 e0 = -34.37871007 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871005 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 1.08452325 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02313803 -34.37870959 total_electronic_charge: 16.00000000 -4.02326879 -34.37871004 total_electronic_charge: 16.00000000 -4.02325457 -34.37871008 total_electronic_charge: 16.00000000 -4.02326170 -34.37871008 total_electronic_charge: 16.00000000 -4.02326237 -34.37871008 total_electronic_charge: 16.00000000 -4.02326418 -34.37871008 total_electronic_charge: 16.00000000 -4.02326413 -34.37871008 total_electronic_charge: 16.00000000 -4.02326453 -34.37871008 total_electronic_charge: 16.00000000 25.20478720 -40.94113482 3.92861905 -14.13589840 -8.43508311 2.92749941 20.21307554 0.00000000 -34.37871008 0.04446714 2.87948033 -0.00000013 0.00000000 0.00000000 0.00000000 0.00003824 0.00004961 -0.00000000 -0.03447050 -2.57593917 0.00000001 0.00000000 0.00000000 0.00000000 0.00005160 -0.00002894 0.00000000 0.19527339 1.02930524 -0.00000003 0.00000000 0.00000000 0.00000000 -0.00000761 -0.00000162 -0.00000000 1.77540095 3.48630166 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00002999 0.00001631 -0.00000000 -1.02632942 -3.09913952 1.45573157 0.00000000 0.00000000 0.00000000 -0.00004643 0.00000954 0.00003636 -1.02632941 -3.09913950 -1.45573157 0.00000000 0.00000000 0.00000000 -0.00004643 0.00000954 -0.00003636 -34.37871008 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871007 e0 = -34.37871008 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871007 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02314085 -34.37870949 total_electronic_charge: 16.00000000 -4.02328499 -34.37871005 total_electronic_charge: 16.00000000 -4.02326933 -34.37871009 total_electronic_charge: 16.00000000 -4.02327720 -34.37871010 total_electronic_charge: 16.00000000 -4.02327800 -34.37871010 total_electronic_charge: 16.00000000 -4.02327990 -34.37871010 total_electronic_charge: 16.00000000 -4.02328001 -34.37871010 total_electronic_charge: 16.00000000 -4.02328031 -34.37871010 total_electronic_charge: 16.00000000 25.20484341 -40.94123879 3.92860305 -14.13582520 -8.43509258 2.92755431 20.21307554 0.00000000 -34.37871010 0.04448633 2.87953055 -0.00000014 0.00000000 0.00000000 0.00000000 0.00002442 0.00004252 -0.00000000 -0.03447844 -2.57607669 0.00000001 0.00000000 0.00000000 0.00000000 0.00006784 -0.00001487 0.00000000 0.19523506 1.02934247 -0.00000003 0.00000000 0.00000000 0.00000000 -0.00000285 0.00000381 -0.00000000 1.77539113 3.48637470 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00002052 0.00001535 -0.00000000 -1.02636864 -3.09908207 1.45575221 0.00000000 0.00000000 0.00000000 -0.00005488 0.00000442 0.00004030 -1.02636863 -3.09908205 -1.45575221 0.00000000 0.00000000 0.00000000 -0.00005488 0.00000442 -0.00004030 -34.37871010 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871007 e0 = -34.37871010 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871007 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02314438 -34.37870938 total_electronic_charge: 16.00000000 -4.02330293 -34.37871005 total_electronic_charge: 16.00000000 -4.02328572 -34.37871010 total_electronic_charge: 16.00000000 -4.02329438 -34.37871011 total_electronic_charge: 16.00000000 -4.02329526 -34.37871011 total_electronic_charge: 16.00000000 -4.02329735 -34.37871011 total_electronic_charge: 16.00000000 -4.02329749 -34.37871011 total_electronic_charge: 16.00000000 -4.02329779 -34.37871011 total_electronic_charge: 16.00000000 25.20490529 -40.94135322 3.92858551 -14.13574469 -8.43510300 2.92761465 20.21307554 0.00000000 -34.37871011 0.04450744 2.87958580 -0.00000014 0.00000000 0.00000000 0.00000000 0.00000929 0.00003475 -0.00000000 -0.03448717 -2.57622795 0.00000001 0.00000000 0.00000000 0.00000000 0.00008570 0.00000059 0.00000000 0.19519290 1.02938343 -0.00000003 0.00000000 0.00000000 0.00000000 0.00000238 0.00000979 -0.00000000 1.77538033 3.48645505 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00001013 0.00001428 -0.00000000 -1.02641178 -3.09901887 1.45577491 0.00000000 0.00000000 0.00000000 -0.00006418 -0.00000120 0.00004464 -1.02641176 -3.09901885 -1.45577491 0.00000000 0.00000000 0.00000000 -0.00006418 -0.00000120 -0.00004464 -34.37871011 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871007 e0 = -34.37871011 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871007 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 4.64100000 total_electronic_charge: 16.00000000 -4.02314821 -34.37870924 total_electronic_charge: 16.00000000 -4.02332271 -34.37871004 total_electronic_charge: 16.00000000 -4.02330375 -34.37871011 total_electronic_charge: 16.00000000 -4.02331328 -34.37871012 total_electronic_charge: 16.00000000 -4.02331426 -34.37871012 total_electronic_charge: 16.00000000 -4.02331655 -34.37871012 total_electronic_charge: 16.00000000 -4.02331671 -34.37871012 total_electronic_charge: 16.00000000 -4.02331704 -34.37871012 total_electronic_charge: 16.00000000 25.20497329 -40.94147898 3.92856623 -14.13565621 -8.43511445 2.92768096 20.21307554 0.00000000 -34.37871012 0.04453066 2.87964658 -0.00000014 0.00000000 0.00000000 0.00000000 -0.00000734 0.00002621 -0.00000000 -0.03449677 -2.57639434 0.00000001 0.00000000 0.00000000 0.00000000 0.00010532 0.00001757 0.00000000 0.19514652 1.02942848 -0.00000004 0.00000000 0.00000000 0.00000000 0.00000813 0.00001636 -0.00000000 1.77536846 3.48654343 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000130 0.00001310 -0.00000000 -1.02645923 -3.09894935 1.45579988 0.00000000 0.00000000 0.00000000 -0.00007440 -0.00000738 0.00004940 -1.02645921 -3.09894934 -1.45579988 0.00000000 0.00000000 0.00000000 -0.00007440 -0.00000738 -0.00004940 -34.37871012 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871007 e0 = -34.37871012 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871008 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.93378602 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02292705 -34.37870945 total_electronic_charge: 16.00000000 -4.02330859 -34.37871009 total_electronic_charge: 16.00000000 -4.02321606 -34.37871014 total_electronic_charge: 16.00000000 -4.02325759 -34.37871015 total_electronic_charge: 16.00000000 -4.02325503 -34.37871015 total_electronic_charge: 16.00000000 -4.02326418 -34.37871015 total_electronic_charge: 16.00000000 -4.02326281 -34.37871015 total_electronic_charge: 16.00000000 -4.02326601 -34.37871015 total_electronic_charge: 16.00000000 25.20468951 -40.94089689 3.92859781 -14.13605093 -8.43504965 2.92735958 20.21307554 0.00000000 -34.37871015 0.04453961 2.87971543 -0.00000015 0.00000000 0.00000000 0.00000000 -0.00001618 0.00001629 -0.00000000 -0.03439818 -2.57649351 0.00000001 0.00000000 0.00000000 0.00000000 0.00003818 -0.00001366 0.00000000 0.19512211 1.02947645 -0.00000004 0.00000000 0.00000000 0.00000000 0.00001079 0.00002535 -0.00000000 1.77536143 3.48661853 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000753 0.00001274 -0.00000000 -1.02656691 -3.09890797 1.45586680 0.00000000 0.00000000 0.00000000 -0.00004203 0.00000918 0.00000254 -1.02656690 -3.09890795 -1.45586679 0.00000000 0.00000000 0.00000000 -0.00004203 0.00000918 -0.00000254 -34.37871015 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000003 CGIonicStepper: fp0 = -0.00000002 CGIonicStepper: ec = -34.37871012 e0 = -34.37871015 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871012 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02283608 -34.37870931 total_electronic_charge: 16.00000000 -4.02325629 -34.37871009 total_electronic_charge: 16.00000000 -4.02315418 -34.37871015 total_electronic_charge: 16.00000000 -4.02319994 -34.37871016 total_electronic_charge: 16.00000000 -4.02319714 -34.37871016 total_electronic_charge: 16.00000000 -4.02320722 -34.37871016 total_electronic_charge: 16.00000000 -4.02320570 -34.37871016 total_electronic_charge: 16.00000000 -4.02320927 -34.37871016 total_electronic_charge: 16.00000000 25.20437708 -40.94025579 3.92863222 -14.13648541 -8.43497825 2.92700605 20.21307554 0.00000000 -34.37871016 0.04454946 2.87979116 -0.00000015 0.00000000 0.00000000 0.00000000 -0.00002579 0.00000445 -0.00000000 -0.03428973 -2.57660259 0.00000001 0.00000000 0.00000000 0.00000000 -0.00003448 -0.00004671 -0.00000000 0.19509526 1.02952921 -0.00000004 0.00000000 0.00000000 0.00000000 0.00001376 0.00003497 -0.00000000 1.77535369 3.48670114 -0.00000000 0.00000000 0.00000000 0.00000000 0.00001455 0.00001238 -0.00000000 -1.02668536 -3.09886244 1.45594041 0.00000000 0.00000000 0.00000000 -0.00000642 0.00002749 -0.00004891 -1.02668535 -3.09886242 -1.45594040 0.00000000 0.00000000 0.00000000 -0.00000642 0.00002749 0.00004891 -34.37871016 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000003 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871012 e0 = -34.37871016 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871013 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.68880118 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02301808 -34.37870968 total_electronic_charge: 16.00000000 -4.02322824 -34.37871013 total_electronic_charge: 16.00000000 -4.02318303 -34.37871017 total_electronic_charge: 16.00000000 -4.02320277 -34.37871017 total_electronic_charge: 16.00000000 -4.02320243 -34.37871017 total_electronic_charge: 16.00000000 -4.02320703 -34.37871017 total_electronic_charge: 16.00000000 -4.02320627 -34.37871017 total_electronic_charge: 16.00000000 -4.02320842 -34.37871017 total_electronic_charge: 16.00000000 25.20431745 -40.94014860 3.92864269 -14.13655670 -8.43496501 2.92694771 20.21307554 0.00000000 -34.37871017 0.04452984 2.87984304 -0.00000016 0.00000000 0.00000000 0.00000000 -0.00001101 0.00001442 -0.00000000 -0.03425630 -2.57671761 0.00000001 0.00000000 0.00000000 0.00000000 -0.00004059 -0.00004659 0.00000000 0.19509221 1.02959722 -0.00000004 0.00000000 0.00000000 0.00000000 0.00001490 0.00002828 -0.00000000 1.77536340 3.48676525 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000040 0.00000708 -0.00000000 -1.02676596 -3.09880645 1.45593758 0.00000000 0.00000000 0.00000000 -0.00000329 0.00002870 -0.00005170 -1.02676594 -3.09880643 -1.45593758 0.00000000 0.00000000 0.00000000 -0.00000329 0.00002870 0.00005170 -34.37871017 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871016 e0 = -34.37871017 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871016 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02299795 -34.37870959 total_electronic_charge: 16.00000000 -4.02322920 -34.37871013 total_electronic_charge: 16.00000000 -4.02317949 -34.37871018 total_electronic_charge: 16.00000000 -4.02320110 -34.37871018 total_electronic_charge: 16.00000000 -4.02320075 -34.37871018 total_electronic_charge: 16.00000000 -4.02320563 -34.37871018 total_electronic_charge: 16.00000000 -4.02320490 -34.37871018 total_electronic_charge: 16.00000000 -4.02320709 -34.37871018 total_electronic_charge: 16.00000000 25.20425194 -40.94003031 3.92865382 -14.13663521 -8.43495042 2.92688349 20.21307554 0.00000000 -34.37871018 0.04450826 2.87990011 -0.00000016 0.00000000 0.00000000 0.00000000 0.00000465 0.00002529 -0.00000000 -0.03421953 -2.57684412 0.00000001 0.00000000 0.00000000 0.00000000 -0.00004855 -0.00004593 0.00000000 0.19508885 1.02967204 -0.00000004 0.00000000 0.00000000 0.00000000 0.00001613 0.00002096 -0.00000000 1.77537408 3.48683576 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00001669 0.00000134 -0.00000000 -1.02685461 -3.09874485 1.45593448 0.00000000 0.00000000 0.00000000 0.00000032 0.00003007 -0.00005505 -1.02685460 -3.09874484 -1.45593448 0.00000000 0.00000000 0.00000000 0.00000032 0.00003007 0.00005505 -34.37871018 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871016 e0 = -34.37871018 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871016 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02297547 -34.37870947 total_electronic_charge: 16.00000000 -4.02322997 -34.37871013 total_electronic_charge: 16.00000000 -4.02317525 -34.37871019 total_electronic_charge: 16.00000000 -4.02319903 -34.37871019 total_electronic_charge: 16.00000000 -4.02319866 -34.37871019 total_electronic_charge: 16.00000000 -4.02320401 -34.37871019 total_electronic_charge: 16.00000000 -4.02320321 -34.37871019 total_electronic_charge: 16.00000000 -4.02320560 -34.37871019 total_electronic_charge: 16.00000000 25.20417976 -40.93989998 3.92866605 -14.13672168 -8.43493435 2.92681277 20.21307554 0.00000000 -34.37871019 0.04448451 2.87996288 -0.00000017 0.00000000 0.00000000 0.00000000 0.00002184 0.00003724 -0.00000000 -0.03417908 -2.57698329 0.00000001 0.00000000 0.00000000 0.00000000 -0.00005737 -0.00004534 0.00000000 0.19508516 1.02975433 -0.00000004 0.00000000 0.00000000 0.00000000 0.00001749 0.00001292 -0.00000000 1.77538582 3.48691333 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00003458 -0.00000496 -0.00000000 -1.02695213 -3.09867710 1.45593107 0.00000000 0.00000000 0.00000000 0.00000430 0.00003159 -0.00005877 -1.02695212 -3.09867709 -1.45593106 0.00000000 0.00000000 0.00000000 0.00000430 0.00003159 0.00005877 -34.37871019 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871016 e0 = -34.37871019 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871016 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 4.64100000 total_electronic_charge: 16.00000000 -4.02295074 -34.37870933 total_electronic_charge: 16.00000000 -4.02323079 -34.37871013 total_electronic_charge: 16.00000000 -4.02317056 -34.37871019 total_electronic_charge: 16.00000000 -4.02319673 -34.37871020 total_electronic_charge: 16.00000000 -4.02319632 -34.37871020 total_electronic_charge: 16.00000000 -4.02320221 -34.37871020 total_electronic_charge: 16.00000000 -4.02320133 -34.37871020 total_electronic_charge: 16.00000000 -4.02320396 -34.37871020 total_electronic_charge: 16.00000000 25.20410029 -40.93975645 3.92867951 -14.13681690 -8.43491665 2.92673490 20.21307554 0.00000000 -34.37871020 0.04445840 2.88003193 -0.00000018 0.00000000 0.00000000 0.00000000 0.00004075 0.00005038 -0.00000000 -0.03413458 -2.57713637 0.00000001 0.00000000 0.00000000 0.00000000 -0.00006711 -0.00004472 0.00000000 0.19508110 1.02984485 -0.00000004 0.00000000 0.00000000 0.00000000 0.00001897 0.00000407 -0.00000000 1.77539874 3.48699866 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00005426 -0.00001189 -0.00000000 -1.02705940 -3.09860258 1.45592732 0.00000000 0.00000000 0.00000000 0.00000870 0.00003326 -0.00006287 -1.02705939 -3.09860256 -1.45592731 0.00000000 0.00000000 0.00000000 0.00000870 0.00003326 0.00006287 -34.37871020 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871016 e0 = -34.37871020 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871016 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 6.10510000 total_electronic_charge: 16.00000000 -4.02292350 -34.37870916 total_electronic_charge: 16.00000000 -4.02323168 -34.37871012 total_electronic_charge: 16.00000000 -4.02316537 -34.37871020 total_electronic_charge: 16.00000000 -4.02319419 -34.37871021 total_electronic_charge: 16.00000000 -4.02319373 -34.37871021 total_electronic_charge: 16.00000000 -4.02320022 -34.37871021 total_electronic_charge: 16.00000000 -4.02319924 -34.37871021 total_electronic_charge: 16.00000000 -4.02320214 -34.37871021 total_electronic_charge: 16.00000000 25.20401277 -40.93959838 3.92869433 -14.13692176 -8.43489717 2.92664914 20.21307554 0.00000000 -34.37871021 0.04442967 2.88010789 -0.00000018 0.00000000 0.00000000 0.00000000 0.00006154 0.00006483 -0.00000000 -0.03408564 -2.57730477 0.00000001 0.00000000 0.00000000 0.00000000 -0.00007785 -0.00004405 0.00000000 0.19507664 1.02994443 -0.00000004 0.00000000 0.00000000 0.00000000 0.00002061 -0.00000566 -0.00000000 1.77541295 3.48709251 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00007591 -0.00001951 -0.00000000 -1.02717740 -3.09852060 1.45592319 0.00000000 0.00000000 0.00000000 0.00001356 0.00003509 -0.00006739 -1.02717739 -3.09852058 -1.45592318 0.00000000 0.00000000 0.00000000 0.00001356 0.00003510 0.00006739 -34.37871021 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871016 e0 = -34.37871021 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871016 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 1.96327564 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02306432 -34.37870742 total_electronic_charge: 16.00000000 -4.02329731 -34.37870999 total_electronic_charge: 16.00000000 -4.02327704 -34.37871022 total_electronic_charge: 16.00000000 -4.02328058 -34.37871024 total_electronic_charge: 16.00000000 -4.02328381 -34.37871024 total_electronic_charge: 16.00000000 -4.02328297 -34.37871024 total_electronic_charge: 16.00000000 -4.02328579 -34.37871024 total_electronic_charge: 16.00000000 -4.02328329 -34.37871024 total_electronic_charge: 16.00000000 25.20426147 -40.94014859 3.92867225 -14.13654154 -8.43495383 2.92695460 20.21307554 0.00000000 -34.37871024 0.04445268 2.88027457 -0.00000020 0.00000000 0.00000000 0.00000000 0.00001661 0.00002303 -0.00000000 -0.03409786 -2.57757462 0.00000001 0.00000000 0.00000000 0.00000000 -0.00002523 -0.00000288 0.00000000 0.19509126 1.03007230 -0.00000004 0.00000000 0.00000000 0.00000000 0.00001927 0.00001225 -0.00000000 1.77535609 3.48719886 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00002987 -0.00000223 -0.00000000 -1.02732207 -3.09837557 1.45585026 0.00000000 0.00000000 0.00000000 -0.00001273 0.00002021 -0.00002618 -1.02732205 -3.09837555 -1.45585026 0.00000000 0.00000000 0.00000000 -0.00001273 0.00002021 0.00002618 -34.37871024 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000004 CGIonicStepper: fp0 = -0.00000002 CGIonicStepper: ec = -34.37871021 e0 = -34.37871024 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871021 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02313299 -34.37870684 total_electronic_charge: 16.00000000 -4.02338891 -34.37870995 total_electronic_charge: 16.00000000 -4.02336689 -34.37871023 total_electronic_charge: 16.00000000 -4.02337066 -34.37871025 total_electronic_charge: 16.00000000 -4.02337421 -34.37871026 total_electronic_charge: 16.00000000 -4.02337322 -34.37871026 total_electronic_charge: 16.00000000 -4.02337631 -34.37871026 total_electronic_charge: 16.00000000 -4.02337358 -34.37871026 total_electronic_charge: 16.00000000 25.20453555 -40.94075511 3.92864859 -14.13612292 -8.43501637 2.92729042 20.21307554 0.00000000 -34.37871026 0.04447799 2.88045793 -0.00000021 0.00000000 0.00000000 0.00000000 -0.00003155 -0.00002194 -0.00000000 -0.03411131 -2.57787146 0.00000001 0.00000000 0.00000000 0.00000000 0.00003159 0.00003870 0.00000000 0.19510734 1.03021295 -0.00000005 0.00000000 0.00000000 0.00000000 0.00001779 0.00003219 -0.00000000 1.77529355 3.48731585 -0.00000000 0.00000000 0.00000000 0.00000000 0.00002028 0.00001652 -0.00000000 -1.02748121 -3.09821604 1.45577005 0.00000000 0.00000000 0.00000000 -0.00004164 0.00000381 0.00001889 -1.02748119 -3.09821602 -1.45577004 0.00000000 0.00000000 0.00000000 -0.00004164 0.00000381 -0.00001889 -34.37871026 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000004 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871021 e0 = -34.37871026 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871022 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.66167392 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02319719 -34.37870947 total_electronic_charge: 16.00000000 -4.02341240 -34.37871020 total_electronic_charge: 16.00000000 -4.02337219 -34.37871026 total_electronic_charge: 16.00000000 -4.02338932 -34.37871027 total_electronic_charge: 16.00000000 -4.02338986 -34.37871027 total_electronic_charge: 16.00000000 -4.02339389 -34.37871027 total_electronic_charge: 16.00000000 -4.02339352 -34.37871027 total_electronic_charge: 16.00000000 -4.02339538 -34.37871027 total_electronic_charge: 16.00000000 25.20454393 -40.94080545 3.92865775 -14.13608655 -8.43501995 2.92731944 20.21307554 0.00000000 -34.37871027 0.04446167 2.88054628 -0.00000022 0.00000000 0.00000000 0.00000000 -0.00003037 -0.00001450 -0.00000000 -0.03408781 -2.57801132 0.00000001 0.00000000 0.00000000 0.00000000 0.00002889 0.00003915 0.00000000 0.19513481 1.03032975 -0.00000005 0.00000000 0.00000000 0.00000000 0.00001720 0.00002146 -0.00000000 1.77527621 3.48740273 -0.00000001 0.00000000 0.00000000 0.00000000 0.00002048 0.00001861 -0.00000000 -1.02761857 -3.09811627 1.45574068 0.00000000 0.00000000 0.00000000 -0.00004102 0.00000348 0.00002370 -1.02761855 -3.09811625 -1.45574068 0.00000000 0.00000000 0.00000000 -0.00004102 0.00000348 -0.00002370 -34.37871027 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871026 e0 = -34.37871027 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871026 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02319919 -34.37870931 total_electronic_charge: 16.00000000 -4.02343670 -34.37871020 total_electronic_charge: 16.00000000 -4.02339171 -34.37871027 total_electronic_charge: 16.00000000 -4.02341075 -34.37871028 total_electronic_charge: 16.00000000 -4.02341121 -34.37871028 total_electronic_charge: 16.00000000 -4.02341576 -34.37871028 total_electronic_charge: 16.00000000 -4.02341529 -34.37871028 total_electronic_charge: 16.00000000 -4.02341740 -34.37871028 total_electronic_charge: 16.00000000 25.20455202 -40.94085852 3.92866726 -14.13604747 -8.43502358 2.92735125 20.21307554 0.00000000 -34.37871028 0.04444371 2.88064347 -0.00000023 0.00000000 0.00000000 0.00000000 -0.00003006 -0.00000757 -0.00000000 -0.03406196 -2.57816517 0.00000001 0.00000000 0.00000000 0.00000000 0.00002656 0.00004365 0.00000000 0.19516502 1.03045823 -0.00000005 0.00000000 0.00000000 0.00000000 0.00001657 0.00000908 -0.00000000 1.77525713 3.48749831 -0.00000001 0.00000000 0.00000000 0.00000000 0.00002132 0.00002111 -0.00000000 -1.02776967 -3.09800652 1.45570838 0.00000000 0.00000000 0.00000000 -0.00004021 0.00000324 0.00002906 -1.02776965 -3.09800650 -1.45570838 0.00000000 0.00000000 0.00000000 -0.00004021 0.00000324 -0.00002906 -34.37871028 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871026 e0 = -34.37871028 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871026 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02320147 -34.37870912 total_electronic_charge: 16.00000000 -4.02346282 -34.37871019 total_electronic_charge: 16.00000000 -4.02341325 -34.37871028 total_electronic_charge: 16.00000000 -4.02343422 -34.37871028 total_electronic_charge: 16.00000000 -4.02343471 -34.37871028 total_electronic_charge: 16.00000000 -4.02343972 -34.37871028 total_electronic_charge: 16.00000000 -4.02343919 -34.37871028 total_electronic_charge: 16.00000000 -4.02344153 -34.37871028 total_electronic_charge: 16.00000000 25.20456090 -40.94091676 3.92867776 -14.13600463 -8.43502757 2.92738609 20.21307554 0.00000000 -34.37871028 0.04442395 2.88075037 -0.00000024 0.00000000 0.00000000 0.00000000 -0.00002977 0.00000004 -0.00000000 -0.03403353 -2.57833440 0.00000001 0.00000000 0.00000000 0.00000000 0.00002398 0.00004873 0.00000000 0.19519826 1.03059956 -0.00000005 0.00000000 0.00000000 0.00000000 0.00001588 -0.00000455 -0.00000000 1.77523615 3.48760344 -0.00000001 0.00000000 0.00000000 0.00000000 0.00002228 0.00002388 -0.00000000 -1.02793588 -3.09788580 1.45567285 0.00000000 0.00000000 0.00000000 -0.00003931 0.00000299 0.00003495 -1.02793586 -3.09788578 -1.45567285 0.00000000 0.00000000 0.00000000 -0.00003931 0.00000299 -0.00003495 -34.37871028 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871026 e0 = -34.37871028 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871026 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 4.64100000 total_electronic_charge: 16.00000000 -4.02320383 -34.37870888 total_electronic_charge: 16.00000000 -4.02349149 -34.37871017 total_electronic_charge: 16.00000000 -4.02343690 -34.37871028 total_electronic_charge: 16.00000000 -4.02345999 -34.37871029 total_electronic_charge: 16.00000000 -4.02346052 -34.37871029 total_electronic_charge: 16.00000000 -4.02346605 -34.37871029 total_electronic_charge: 16.00000000 -4.02346546 -34.37871029 total_electronic_charge: 16.00000000 -4.02346804 -34.37871029 total_electronic_charge: 16.00000000 25.20457051 -40.94098050 3.92868934 -14.13595772 -8.43503192 2.92742424 20.21307554 0.00000000 -34.37871029 0.04440222 2.88086797 -0.00000026 0.00000000 0.00000000 0.00000000 -0.00002946 0.00000841 -0.00000000 -0.03400226 -2.57852056 0.00000002 0.00000000 0.00000000 0.00000000 0.00002107 0.00005429 0.00000000 0.19523482 1.03075502 -0.00000006 0.00000000 0.00000000 0.00000000 0.00001513 -0.00001954 -0.00000000 1.77521306 3.48771908 -0.00000001 0.00000000 0.00000000 0.00000000 0.00002333 0.00002693 -0.00000000 -1.02811871 -3.09775301 1.45563377 0.00000000 0.00000000 0.00000000 -0.00003829 0.00000274 0.00004141 -1.02811868 -3.09775298 -1.45563376 0.00000000 0.00000000 0.00000000 -0.00003829 0.00000274 -0.00004141 -34.37871029 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871026 e0 = -34.37871029 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871026 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.36645755 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02321943 -34.37871018 total_electronic_charge: 16.00000000 -4.02344249 -34.37871029 total_electronic_charge: 16.00000000 -4.02338940 -34.37871030 total_electronic_charge: 16.00000000 -4.02341651 -34.37871030 total_electronic_charge: 16.00000000 -4.02341161 -34.37871030 total_electronic_charge: 16.00000000 -4.02341930 -34.37871030 total_electronic_charge: 16.00000000 -4.02341665 -34.37871030 total_electronic_charge: 16.00000000 -4.02341975 -34.37871030 total_electronic_charge: 16.00000000 25.20431393 -40.94045863 3.92872297 -14.13631364 -8.43497493 2.92713691 20.21307554 0.00000000 -34.37871030 0.04436677 2.88090876 -0.00000026 0.00000000 0.00000000 0.00000000 0.00000020 0.00000552 -0.00000000 -0.03397257 -2.57851752 0.00000002 0.00000000 0.00000000 0.00000000 -0.00002157 0.00003060 0.00000000 0.19526001 1.03077828 -0.00000006 0.00000000 0.00000000 0.00000000 0.00001285 -0.00001021 -0.00000000 1.77523004 3.48777785 -0.00000001 0.00000000 0.00000000 0.00000000 -0.00000288 0.00001918 -0.00000000 -1.02820734 -3.09771371 1.45566442 0.00000000 0.00000000 0.00000000 -0.00001720 0.00001393 0.00001365 -1.02820731 -3.09771368 -1.45566442 0.00000000 0.00000000 0.00000000 -0.00001720 0.00001393 -0.00001365 -34.37871030 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871029 e0 = -34.37871030 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871029 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.00000000 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02340094 -34.37871026 total_electronic_charge: 16.00000000 -4.02340755 -34.37871030 total_electronic_charge: 16.00000000 -4.02340353 -34.37871030 total_electronic_charge: 16.00000000 -4.02340800 -34.37871030 total_electronic_charge: 16.00000000 -4.02340626 -34.37871030 total_electronic_charge: 16.00000000 -4.02340830 -34.37871030 total_electronic_charge: 16.00000000 -4.02340662 -34.37871030 total_electronic_charge: 16.00000000 -4.02340826 -34.37871030 total_electronic_charge: 16.00000000 25.20427010 -40.94036249 3.92872568 -14.13637891 -8.43496469 2.92708424 20.21307554 0.00000000 -34.37871030 0.04436697 2.88091428 -0.00000027 0.00000000 0.00000000 0.00000000 0.00000050 -0.00000042 -0.00000000 -0.03399414 -2.57848692 0.00000002 0.00000000 0.00000000 0.00000000 -0.00002688 0.00002704 0.00000000 0.19527287 1.03076808 -0.00000006 0.00000000 0.00000000 0.00000000 0.00001220 -0.00000278 -0.00000000 1.77522716 3.48779704 -0.00000001 0.00000000 0.00000000 0.00000000 -0.00000341 0.00001883 -0.00000000 -1.02822454 -3.09769978 1.45567807 0.00000000 0.00000000 0.00000000 -0.00001433 0.00001557 0.00000802 -1.02822452 -3.09769975 -1.45567806 0.00000000 0.00000000 0.00000000 -0.00001433 0.00001557 -0.00000802 -34.37871030 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871030 e0 = -34.37871030 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871030 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02338843 -34.37871025 total_electronic_charge: 16.00000000 -4.02339489 -34.37871030 total_electronic_charge: 16.00000000 -4.02339071 -34.37871031 total_electronic_charge: 16.00000000 -4.02339541 -34.37871031 total_electronic_charge: 16.00000000 -4.02339352 -34.37871031 total_electronic_charge: 16.00000000 -4.02339566 -34.37871031 total_electronic_charge: 16.00000000 -4.02339385 -34.37871031 total_electronic_charge: 16.00000000 -4.02339557 -34.37871031 total_electronic_charge: 16.00000000 25.20422287 -40.94025833 3.92872902 -14.13645024 -8.43495363 2.92702631 20.21307554 0.00000000 -34.37871031 0.04436719 2.88092036 -0.00000027 0.00000000 0.00000000 0.00000000 0.00000169 -0.00000784 -0.00000000 -0.03401787 -2.57845325 0.00000002 0.00000000 0.00000000 0.00000000 -0.00003305 0.00002287 0.00000000 0.19528701 1.03075685 -0.00000006 0.00000000 0.00000000 0.00000000 0.00001154 0.00000529 -0.00000000 1.77522400 3.48781814 -0.00000001 0.00000000 0.00000000 0.00000000 -0.00000410 0.00001828 -0.00000000 -1.02824347 -3.09768445 1.45569308 0.00000000 0.00000000 0.00000000 -0.00001105 0.00001740 0.00000168 -1.02824344 -3.09768443 -1.45569307 0.00000000 0.00000000 0.00000000 -0.00001105 0.00001740 -0.00000168 -34.37871031 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871030 e0 = -34.37871031 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871030 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02337377 -34.37871025 total_electronic_charge: 16.00000000 -4.02338088 -34.37871030 total_electronic_charge: 16.00000000 -4.02337628 -34.37871031 total_electronic_charge: 16.00000000 -4.02338145 -34.37871031 total_electronic_charge: 16.00000000 -4.02337937 -34.37871031 total_electronic_charge: 16.00000000 -4.02338172 -34.37871031 total_electronic_charge: 16.00000000 -4.02337974 -34.37871031 total_electronic_charge: 16.00000000 -4.02338163 -34.37871031 total_electronic_charge: 16.00000000 25.20417088 -40.94014374 3.92873271 -14.13652871 -8.43494145 2.92696258 20.21307554 0.00000000 -34.37871031 0.04436744 2.88092704 -0.00000027 0.00000000 0.00000000 0.00000000 0.00000303 -0.00001596 -0.00000000 -0.03404398 -2.57841622 0.00000002 0.00000000 0.00000000 0.00000000 -0.00003986 0.00001825 0.00000000 0.19530256 1.03074450 -0.00000006 0.00000000 0.00000000 0.00000000 0.00001082 0.00001416 -0.00000000 1.77522052 3.48784134 -0.00000001 0.00000000 0.00000000 0.00000000 -0.00000488 0.00001768 -0.00000000 -1.02826428 -3.09766760 1.45570959 0.00000000 0.00000000 0.00000000 -0.00000744 0.00001943 -0.00000530 -1.02826426 -3.09766757 -1.45570958 0.00000000 0.00000000 0.00000000 -0.00000744 0.00001943 0.00000530 -34.37871031 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871030 e0 = -34.37871031 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871030 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 4.64100000 total_electronic_charge: 16.00000000 -4.02335765 -34.37871024 total_electronic_charge: 16.00000000 -4.02336547 -34.37871031 total_electronic_charge: 16.00000000 -4.02336041 -34.37871031 total_electronic_charge: 16.00000000 -4.02336610 -34.37871031 total_electronic_charge: 16.00000000 -4.02336381 -34.37871031 total_electronic_charge: 16.00000000 -4.02336640 -34.37871031 total_electronic_charge: 16.00000000 -4.02336421 -34.37871031 total_electronic_charge: 16.00000000 -4.02336630 -34.37871031 total_electronic_charge: 16.00000000 25.20411369 -40.94001769 3.92873677 -14.13661502 -8.43492806 2.92689249 20.21307554 0.00000000 -34.37871031 0.04436770 2.88093439 -0.00000028 0.00000000 0.00000000 0.00000000 0.00000450 -0.00002490 -0.00000000 -0.03407269 -2.57837548 0.00000002 0.00000000 0.00000000 0.00000000 -0.00004736 0.00001316 0.00000000 0.19531966 1.03073092 -0.00000006 0.00000000 0.00000000 0.00000000 0.00001003 0.00002391 -0.00000000 1.77521669 3.48786688 -0.00000001 0.00000000 0.00000000 0.00000000 -0.00000573 0.00001701 -0.00000000 -1.02828718 -3.09764906 1.45572775 0.00000000 0.00000000 0.00000000 -0.00000347 0.00002165 -0.00001297 -1.02828716 -3.09764903 -1.45572774 0.00000000 0.00000000 0.00000000 -0.00000347 0.00002165 0.00001298 -34.37871031 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871030 e0 = -34.37871031 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871030 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 6.10510000 total_electronic_charge: 16.00000000 -4.02333992 -34.37871022 total_electronic_charge: 16.00000000 -4.02334852 -34.37871031 total_electronic_charge: 16.00000000 -4.02334295 -34.37871031 total_electronic_charge: 16.00000000 -4.02334922 -34.37871031 total_electronic_charge: 16.00000000 -4.02334669 -34.37871031 total_electronic_charge: 16.00000000 -4.02334954 -34.37871031 total_electronic_charge: 16.00000000 -4.02334714 -34.37871031 total_electronic_charge: 16.00000000 -4.02334943 -34.37871031 total_electronic_charge: 16.00000000 25.20405078 -40.93987904 3.92874123 -14.13670997 -8.43491332 2.92681538 20.21307554 0.00000000 -34.37871031 0.04436800 2.88094248 -0.00000028 0.00000000 0.00000000 0.00000000 0.00000613 -0.00003472 -0.00000000 -0.03410428 -2.57833068 0.00000002 0.00000000 0.00000000 0.00000000 -0.00005560 0.00000757 0.00000000 0.19533848 1.03071598 -0.00000006 0.00000000 0.00000000 0.00000000 0.00000915 0.00003464 -0.00000000 1.77521247 3.48789496 -0.00000001 0.00000000 0.00000000 0.00000000 -0.00000666 0.00001628 -0.00000000 -1.02831237 -3.09762866 1.45574773 0.00000000 0.00000000 0.00000000 0.00000090 0.00002410 -0.00002142 -1.02831235 -3.09762864 -1.45574772 0.00000000 0.00000000 0.00000000 0.00000090 0.00002410 0.00002142 -34.37871031 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871030 e0 = -34.37871031 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871030 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 1.94530235 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02349209 -34.37870989 total_electronic_charge: 16.00000000 -4.02332315 -34.37871029 total_electronic_charge: 16.00000000 -4.02337745 -34.37871032 total_electronic_charge: 16.00000000 -4.02336053 -34.37871032 total_electronic_charge: 16.00000000 -4.02336240 -34.37871032 total_electronic_charge: 16.00000000 -4.02335934 -34.37871032 total_electronic_charge: 16.00000000 -4.02336143 -34.37871032 total_electronic_charge: 16.00000000 -4.02335894 -34.37871032 total_electronic_charge: 16.00000000 25.20414465 -40.94005932 3.92872389 -14.13658652 -8.43493303 2.92691526 20.21307554 0.00000000 -34.37871032 0.04437451 2.88091850 -0.00000029 0.00000000 0.00000000 0.00000000 0.00000798 -0.00001412 -0.00000000 -0.03420185 -2.57826357 0.00000002 0.00000000 0.00000000 0.00000000 -0.00003783 0.00001414 0.00000000 0.19537264 1.03073077 -0.00000006 0.00000000 0.00000000 0.00000000 0.00001138 0.00001889 -0.00000000 1.77520021 3.48794855 -0.00000001 0.00000000 0.00000000 0.00000000 -0.00001099 0.00001327 -0.00000000 -1.02834494 -3.09757746 1.45575286 0.00000000 0.00000000 0.00000000 -0.00000752 0.00001971 -0.00001386 -1.02834492 -3.09757744 -1.45575285 0.00000000 0.00000000 0.00000000 -0.00000752 0.00001971 0.00001386 -34.37871032 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871031 e0 = -34.37871032 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871032 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02351876 -34.37870981 total_electronic_charge: 16.00000000 -4.02333110 -34.37871029 total_electronic_charge: 16.00000000 -4.02339108 -34.37871033 total_electronic_charge: 16.00000000 -4.02337225 -34.37871033 total_electronic_charge: 16.00000000 -4.02337426 -34.37871033 total_electronic_charge: 16.00000000 -4.02337085 -34.37871033 total_electronic_charge: 16.00000000 -4.02337313 -34.37871033 total_electronic_charge: 16.00000000 -4.02337037 -34.37871033 total_electronic_charge: 16.00000000 25.20425100 -40.94026197 3.92870545 -14.13644944 -8.43495537 2.92702513 20.21307554 0.00000000 -34.37871033 0.04438168 2.88089212 -0.00000030 0.00000000 0.00000000 0.00000000 0.00000993 0.00000765 -0.00000000 -0.03430917 -2.57818976 0.00000002 0.00000000 0.00000000 0.00000000 -0.00001840 0.00002157 0.00000000 0.19541021 1.03074703 -0.00000007 0.00000000 0.00000000 0.00000000 0.00001382 0.00000164 -0.00000000 1.77518673 3.48800751 -0.00000001 0.00000000 0.00000000 0.00000000 -0.00001564 0.00000996 -0.00000000 -1.02838077 -3.09752115 1.45575850 0.00000000 0.00000000 0.00000000 -0.00001670 0.00001502 -0.00000576 -1.02838075 -3.09752112 -1.45575849 0.00000000 0.00000000 0.00000000 -0.00001670 0.00001502 0.00000576 -34.37871033 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871031 e0 = -34.37871033 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871032 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02354606 -34.37870971 total_electronic_charge: 16.00000000 -4.02333973 -34.37871028 total_electronic_charge: 16.00000000 -4.02340565 -34.37871034 total_electronic_charge: 16.00000000 -4.02338495 -34.37871034 total_electronic_charge: 16.00000000 -4.02338714 -34.37871034 total_electronic_charge: 16.00000000 -4.02338339 -34.37871034 total_electronic_charge: 16.00000000 -4.02338589 -34.37871034 total_electronic_charge: 16.00000000 -4.02338285 -34.37871034 total_electronic_charge: 16.00000000 25.20436793 -40.94048479 3.92868514 -14.13629868 -8.43497995 2.92714597 20.21307554 0.00000000 -34.37871034 0.04438957 2.88086311 -0.00000031 0.00000000 0.00000000 0.00000000 0.00001204 0.00003160 -0.00000000 -0.03442723 -2.57810856 0.00000002 0.00000000 0.00000000 0.00000000 0.00000298 0.00002974 0.00000000 0.19545154 1.03076493 -0.00000007 0.00000000 0.00000000 0.00000000 0.00001650 -0.00001733 -0.00000000 1.77517190 3.48807236 -0.00000001 0.00000000 0.00000000 0.00000000 -0.00002075 0.00000631 -0.00000000 -1.02842018 -3.09745920 1.45576470 0.00000000 0.00000000 0.00000000 -0.00002680 0.00000986 0.00000316 -1.02842016 -3.09745917 -1.45576469 0.00000000 0.00000000 0.00000000 -0.00002680 0.00000986 -0.00000316 -34.37871034 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871031 e0 = -34.37871034 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871032 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.69576745 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02344153 -34.37871003 total_electronic_charge: 16.00000000 -4.02336824 -34.37871032 total_electronic_charge: 16.00000000 -4.02338409 -34.37871035 total_electronic_charge: 16.00000000 -4.02338148 -34.37871035 total_electronic_charge: 16.00000000 -4.02338014 -34.37871035 total_electronic_charge: 16.00000000 -4.02338090 -34.37871035 total_electronic_charge: 16.00000000 -4.02337917 -34.37871035 total_electronic_charge: 16.00000000 -4.02338078 -34.37871035 total_electronic_charge: 16.00000000 25.20437983 -40.94049812 3.92868290 -14.13629264 -8.43498231 2.92714927 20.21307554 0.00000000 -34.37871035 0.04440614 2.88087803 -0.00000032 0.00000000 0.00000000 0.00000000 -0.00000398 0.00001489 -0.00000000 -0.03449213 -2.57803214 0.00000002 0.00000000 0.00000000 0.00000000 0.00000305 0.00002472 0.00000000 0.19549180 1.03075788 -0.00000007 0.00000000 0.00000000 0.00000000 0.00001534 -0.00000638 -0.00000000 1.77514262 3.48811596 -0.00000001 0.00000000 0.00000000 0.00000000 -0.00000464 0.00001149 -0.00000000 -1.02846964 -3.09741372 1.45577143 0.00000000 0.00000000 0.00000000 -0.00002527 0.00001079 0.00000033 -1.02846962 -3.09741369 -1.45577142 0.00000000 0.00000000 0.00000000 -0.00002527 0.00001079 -0.00000033 -34.37871035 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871034 e0 = -34.37871035 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871034 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02344138 -34.37870997 total_electronic_charge: 16.00000000 -4.02336343 -34.37871032 total_electronic_charge: 16.00000000 -4.02338047 -34.37871035 total_electronic_charge: 16.00000000 -4.02337789 -34.37871035 total_electronic_charge: 16.00000000 -4.02337656 -34.37871035 total_electronic_charge: 16.00000000 -4.02337733 -34.37871035 total_electronic_charge: 16.00000000 -4.02337559 -34.37871035 total_electronic_charge: 16.00000000 -4.02337727 -34.37871035 total_electronic_charge: 16.00000000 25.20438788 -40.94050618 3.92867984 -14.13628800 -8.43498390 2.92715289 20.21307554 0.00000000 -34.37871035 0.04442438 2.88089444 -0.00000033 0.00000000 0.00000000 0.00000000 -0.00002089 -0.00000240 -0.00000000 -0.03456353 -2.57794807 0.00000002 0.00000000 0.00000000 0.00000000 0.00000141 0.00002103 0.00000000 0.19553610 1.03075014 -0.00000007 0.00000000 0.00000000 0.00000000 0.00001413 0.00000556 -0.00000000 1.77511042 3.48816392 -0.00000001 0.00000000 0.00000000 0.00000000 0.00001292 0.00001719 -0.00000000 -1.02852405 -3.09736369 1.45577883 0.00000000 0.00000000 0.00000000 -0.00002384 0.00001176 -0.00000250 -1.02852403 -3.09736366 -1.45577882 0.00000000 0.00000000 0.00000000 -0.00002384 0.00001177 0.00000250 -34.37871035 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871034 e0 = -34.37871035 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871034 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02344401 -34.37870989 total_electronic_charge: 16.00000000 -4.02335827 -34.37871032 total_electronic_charge: 16.00000000 -4.02337702 -34.37871036 total_electronic_charge: 16.00000000 -4.02337419 -34.37871036 total_electronic_charge: 16.00000000 -4.02337273 -34.37871036 total_electronic_charge: 16.00000000 -4.02337358 -34.37871036 total_electronic_charge: 16.00000000 -4.02337167 -34.37871036 total_electronic_charge: 16.00000000 -4.02337351 -34.37871036 total_electronic_charge: 16.00000000 25.20439674 -40.94051508 3.92867651 -14.13628289 -8.43498564 2.92715688 20.21307554 0.00000000 -34.37871036 0.04444444 2.88091249 -0.00000035 0.00000000 0.00000000 0.00000000 -0.00003946 -0.00002136 -0.00000000 -0.03464206 -2.57785560 0.00000002 0.00000000 0.00000000 0.00000000 -0.00000047 0.00001704 0.00000000 0.19558483 1.03074161 -0.00000008 0.00000000 0.00000000 0.00000000 0.00001280 0.00001869 -0.00000000 1.77507499 3.48821668 -0.00000001 0.00000000 0.00000000 0.00000000 0.00003222 0.00002345 -0.00000000 -1.02858391 -3.09730866 1.45578697 0.00000000 0.00000000 0.00000000 -0.00002225 0.00001285 -0.00000561 -1.02858388 -3.09730863 -1.45578695 0.00000000 0.00000000 0.00000000 -0.00002225 0.00001285 0.00000561 -34.37871036 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871034 e0 = -34.37871036 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871034 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 4.64100000 total_electronic_charge: 16.00000000 -4.02344691 -34.37870980 total_electronic_charge: 16.00000000 -4.02335263 -34.37871032 total_electronic_charge: 16.00000000 -4.02337324 -34.37871036 total_electronic_charge: 16.00000000 -4.02337013 -34.37871037 total_electronic_charge: 16.00000000 -4.02336853 -34.37871037 total_electronic_charge: 16.00000000 -4.02336946 -34.37871037 total_electronic_charge: 16.00000000 -4.02336736 -34.37871037 total_electronic_charge: 16.00000000 -4.02336939 -34.37871037 total_electronic_charge: 16.00000000 25.20440649 -40.94052489 3.92867284 -14.13627725 -8.43498756 2.92716127 20.21307554 0.00000000 -34.37871037 0.04446650 2.88093234 -0.00000036 0.00000000 0.00000000 0.00000000 -0.00005988 -0.00004222 -0.00000000 -0.03472845 -2.57775388 0.00000002 0.00000000 0.00000000 0.00000000 -0.00000256 0.00001266 0.00000000 0.19563842 1.03073224 -0.00000008 0.00000000 0.00000000 0.00000000 0.00001133 0.00003313 -0.00000000 1.77503602 3.48827471 -0.00000001 0.00000000 0.00000000 0.00000000 0.00005345 0.00003035 -0.00000000 -1.02864974 -3.09724812 1.45579592 0.00000000 0.00000000 0.00000000 -0.00002051 0.00001405 -0.00000903 -1.02864971 -3.09724809 -1.45579591 0.00000000 0.00000000 0.00000000 -0.00002051 0.00001405 0.00000903 -34.37871037 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871034 e0 = -34.37871037 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871034 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 2.87662492 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02350275 -34.37870763 total_electronic_charge: 16.00000000 -4.02329601 -34.37871014 total_electronic_charge: 16.00000000 -4.02335666 -34.37871036 total_electronic_charge: 16.00000000 -4.02334548 -34.37871038 total_electronic_charge: 16.00000000 -4.02334321 -34.37871038 total_electronic_charge: 16.00000000 -4.02334262 -34.37871039 total_electronic_charge: 16.00000000 -4.02334201 -34.37871039 total_electronic_charge: 16.00000000 -4.02334213 -34.37871039 total_electronic_charge: 16.00000000 25.20434936 -40.94038938 3.92867606 -14.13637188 -8.43497455 2.92708627 20.21307554 0.00000000 -34.37871039 0.04445431 2.88093304 -0.00000039 0.00000000 0.00000000 0.00000000 -0.00004143 -0.00003210 -0.00000000 -0.03491771 -2.57752138 0.00000002 0.00000000 0.00000000 0.00000000 -0.00000725 -0.00000202 0.00000000 0.19576560 1.03074510 -0.00000009 0.00000000 0.00000000 0.00000000 0.00000994 0.00003201 -0.00000000 1.77500526 3.48843048 -0.00000001 0.00000000 0.00000000 0.00000000 0.00003722 0.00002442 -0.00000000 -1.02881254 -3.09710325 1.45580623 0.00000000 0.00000000 0.00000000 -0.00001503 0.00001703 -0.00001616 -1.02881251 -3.09710321 -1.45580622 0.00000000 0.00000000 0.00000000 -0.00001503 0.00001703 0.00001616 -34.37871039 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000002 CGIonicStepper: ec = -34.37871037 e0 = -34.37871039 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871037 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02349011 -34.37870706 total_electronic_charge: 16.00000000 -4.02326218 -34.37871010 total_electronic_charge: 16.00000000 -4.02332922 -34.37871038 total_electronic_charge: 16.00000000 -4.02331658 -34.37871040 total_electronic_charge: 16.00000000 -4.02331421 -34.37871040 total_electronic_charge: 16.00000000 -4.02331334 -34.37871040 total_electronic_charge: 16.00000000 -4.02331288 -34.37871040 total_electronic_charge: 16.00000000 -4.02331280 -34.37871040 total_electronic_charge: 16.00000000 25.20428560 -40.94024061 3.92868084 -14.13647605 -8.43496019 2.92700373 20.21307554 0.00000000 -34.37871040 0.04444090 2.88093381 -0.00000043 0.00000000 0.00000000 0.00000000 -0.00002272 -0.00002198 -0.00000000 -0.03512589 -2.57726562 0.00000003 0.00000000 0.00000000 0.00000000 -0.00001461 -0.00001566 0.00000000 0.19590549 1.03075925 -0.00000010 0.00000000 0.00000000 0.00000000 0.00000811 0.00003095 -0.00000000 1.77497141 3.48860183 -0.00000001 0.00000000 0.00000000 0.00000000 0.00001948 0.00001789 -0.00000000 -1.02899161 -3.09694388 1.45581757 0.00000000 0.00000000 0.00000000 -0.00000936 0.00002060 -0.00002385 -1.02899158 -3.09694385 -1.45581756 0.00000000 0.00000000 0.00000000 -0.00000936 0.00002060 0.00002385 -34.37871040 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871037 e0 = -34.37871040 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871037 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02347562 -34.37870638 total_electronic_charge: 16.00000000 -4.02322499 -34.37871005 total_electronic_charge: 16.00000000 -4.02329870 -34.37871038 total_electronic_charge: 16.00000000 -4.02328476 -34.37871041 total_electronic_charge: 16.00000000 -4.02328214 -34.37871042 total_electronic_charge: 16.00000000 -4.02328117 -34.37871042 total_electronic_charge: 16.00000000 -4.02328067 -34.37871042 total_electronic_charge: 16.00000000 -4.02328055 -34.37871042 total_electronic_charge: 16.00000000 25.20421559 -40.94007729 3.92868630 -14.13659059 -8.43494443 2.92691290 20.21307554 0.00000000 -34.37871042 0.04442615 2.88093465 -0.00000047 0.00000000 0.00000000 0.00000000 -0.00000210 -0.00001083 -0.00000000 -0.03535490 -2.57698430 0.00000003 0.00000000 0.00000000 0.00000000 -0.00002312 -0.00003031 -0.00000000 0.19605937 1.03077482 -0.00000010 0.00000000 0.00000000 0.00000000 0.00000609 0.00002978 -0.00000000 1.77493418 3.48879031 -0.00000001 0.00000000 0.00000000 0.00000000 -0.00000003 0.00001070 -0.00000000 -1.02918860 -3.09676858 1.45583005 0.00000000 0.00000000 0.00000000 -0.00000315 0.00002458 -0.00003232 -1.02918856 -3.09676854 -1.45583003 0.00000000 0.00000000 0.00000000 -0.00000315 0.00002458 0.00003232 -34.37871042 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871037 e0 = -34.37871042 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871037 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.24204413 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02341376 -34.37871025 total_electronic_charge: 16.00000000 -4.02327580 -34.37871041 total_electronic_charge: 16.00000000 -4.02332326 -34.37871042 total_electronic_charge: 16.00000000 -4.02330621 -34.37871043 total_electronic_charge: 16.00000000 -4.02330954 -34.37871043 total_electronic_charge: 16.00000000 -4.02330389 -34.37871043 total_electronic_charge: 16.00000000 -4.02330852 -34.37871043 total_electronic_charge: 16.00000000 -4.02330303 -34.37871043 total_electronic_charge: 16.00000000 25.20433436 -40.94033137 3.92867479 -14.13641650 -8.43497170 2.92705556 20.21307554 0.00000000 -34.37871043 0.04442110 2.88092399 -0.00000048 0.00000000 0.00000000 0.00000000 0.00000479 0.00001067 -0.00000001 -0.03542383 -2.57695833 0.00000003 0.00000000 0.00000000 0.00000000 -0.00000515 -0.00001039 0.00000000 0.19609624 1.03080771 -0.00000011 0.00000000 0.00000000 0.00000000 0.00000709 0.00001199 -0.00000000 1.77492671 3.48883872 -0.00000001 0.00000000 0.00000000 0.00000000 -0.00000839 0.00000778 -0.00000000 -1.02923116 -3.09670894 1.45580023 0.00000000 0.00000000 0.00000000 -0.00001624 0.00001898 -0.00001357 -1.02923112 -3.09670889 -1.45580021 0.00000000 0.00000000 0.00000000 -0.00001624 0.00001898 0.00001357 -34.37871043 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871042 e0 = -34.37871043 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871042 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02345255 -34.37871022 total_electronic_charge: 16.00000000 -4.02329939 -34.37871041 total_electronic_charge: 16.00000000 -4.02335127 -34.37871043 total_electronic_charge: 16.00000000 -4.02333315 -34.37871043 total_electronic_charge: 16.00000000 -4.02333592 -34.37871043 total_electronic_charge: 16.00000000 -4.02333097 -34.37871043 total_electronic_charge: 16.00000000 -4.02333449 -34.37871043 total_electronic_charge: 16.00000000 -4.02333019 -34.37871043 total_electronic_charge: 16.00000000 25.20447078 -40.94061574 3.92866027 -14.13622308 -8.43500266 2.92721250 20.21307554 0.00000000 -34.37871043 0.04441554 2.88091226 -0.00000049 0.00000000 0.00000000 0.00000000 0.00001273 0.00003403 -0.00000001 -0.03549965 -2.57692977 0.00000003 0.00000000 0.00000000 0.00000000 0.00002209 0.00000263 0.00000000 0.19613681 1.03084389 -0.00000011 0.00000000 0.00000000 0.00000000 0.00000836 -0.00000744 -0.00000000 1.77491849 3.48889196 -0.00000002 0.00000000 0.00000000 0.00000000 -0.00001772 0.00000440 -0.00000000 -1.02927797 -3.09664333 1.45576742 0.00000000 0.00000000 0.00000000 -0.00002959 0.00001202 0.00000658 -1.02927793 -3.09664328 -1.45576740 0.00000000 0.00000000 0.00000000 -0.00002959 0.00001202 -0.00000658 -34.37871043 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871042 e0 = -34.37871043 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871042 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.86947272 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02337274 -34.37871034 total_electronic_charge: 16.00000000 -4.02333502 -34.37871043 total_electronic_charge: 16.00000000 -4.02334616 -34.37871044 total_electronic_charge: 16.00000000 -4.02334304 -34.37871044 total_electronic_charge: 16.00000000 -4.02334361 -34.37871044 total_electronic_charge: 16.00000000 -4.02334248 -34.37871044 total_electronic_charge: 16.00000000 -4.02334342 -34.37871044 total_electronic_charge: 16.00000000 -4.02334230 -34.37871044 total_electronic_charge: 16.00000000 25.20451059 -40.94070471 3.92865905 -14.13616288 -8.43501249 2.92726160 20.21307554 0.00000000 -34.37871044 0.04442388 2.88093702 -0.00000051 0.00000000 0.00000000 0.00000000 0.00000157 0.00002523 -0.00000001 -0.03553748 -2.57690456 0.00000003 0.00000000 0.00000000 0.00000000 0.00002611 0.00000327 0.00000000 0.19617723 1.03086504 -0.00000011 0.00000000 0.00000000 0.00000000 0.00000730 -0.00000454 -0.00000000 1.77489427 3.48893845 -0.00000002 0.00000000 0.00000000 0.00000000 -0.00000648 0.00000867 -0.00000000 -1.02934456 -3.09657944 1.45574807 0.00000000 0.00000000 0.00000000 -0.00003129 0.00001104 0.00001230 -1.02934452 -3.09657940 -1.45574805 0.00000000 0.00000000 0.00000000 -0.00003129 0.00001104 -0.00001230 -34.37871044 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871043 e0 = -34.37871044 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871043 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02338722 -34.37871033 total_electronic_charge: 16.00000000 -4.02334636 -34.37871043 total_electronic_charge: 16.00000000 -4.02335838 -34.37871044 total_electronic_charge: 16.00000000 -4.02335502 -34.37871044 total_electronic_charge: 16.00000000 -4.02335563 -34.37871044 total_electronic_charge: 16.00000000 -4.02335442 -34.37871044 total_electronic_charge: 16.00000000 -4.02335542 -34.37871044 total_electronic_charge: 16.00000000 -4.02335423 -34.37871044 total_electronic_charge: 16.00000000 25.20455376 -40.94080143 3.92865739 -14.13609701 -8.43502316 2.92731560 20.21307554 0.00000000 -34.37871044 0.04443306 2.88096425 -0.00000052 0.00000000 0.00000000 0.00000000 -0.00000982 0.00001710 -0.00000001 -0.03557910 -2.57687684 0.00000003 0.00000000 0.00000000 0.00000000 0.00003057 0.00000488 0.00000000 0.19622170 1.03088831 -0.00000012 0.00000000 0.00000000 0.00000000 0.00000625 -0.00000139 -0.00000000 1.77486763 3.48898959 -0.00000002 0.00000000 0.00000000 0.00000000 0.00000573 0.00001342 -0.00000000 -1.02941782 -3.09650917 1.45572678 0.00000000 0.00000000 0.00000000 -0.00003326 0.00001000 0.00001869 -1.02941777 -3.09650913 -1.45572676 0.00000000 0.00000000 0.00000000 -0.00003326 0.00001000 -0.00001869 -34.37871044 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871043 e0 = -34.37871044 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871043 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02340363 -34.37871031 total_electronic_charge: 16.00000000 -4.02335870 -34.37871044 total_electronic_charge: 16.00000000 -4.02337191 -34.37871045 total_electronic_charge: 16.00000000 -4.02336823 -34.37871045 total_electronic_charge: 16.00000000 -4.02336890 -34.37871045 total_electronic_charge: 16.00000000 -4.02336756 -34.37871045 total_electronic_charge: 16.00000000 -4.02336867 -34.37871045 total_electronic_charge: 16.00000000 -4.02336736 -34.37871045 total_electronic_charge: 16.00000000 25.20460120 -40.94090777 3.92865558 -14.13602457 -8.43503489 2.92737500 20.21307554 0.00000000 -34.37871045 0.04444315 2.88099421 -0.00000054 0.00000000 0.00000000 0.00000000 -0.00002234 0.00000813 -0.00000001 -0.03562489 -2.57684634 0.00000003 0.00000000 0.00000000 0.00000000 0.00003542 0.00000677 -0.00000000 0.19627061 1.03091391 -0.00000012 0.00000000 0.00000000 0.00000000 0.00000509 0.00000207 -0.00000000 1.77483833 3.48904584 -0.00000002 0.00000000 0.00000000 0.00000000 0.00001914 0.00001865 -0.00000000 -1.02949840 -3.09643188 1.45570336 0.00000000 0.00000000 0.00000000 -0.00003544 0.00000886 0.00002573 -1.02949835 -3.09643183 -1.45570334 0.00000000 0.00000000 0.00000000 -0.00003543 0.00000886 -0.00002573 -34.37871045 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871043 e0 = -34.37871045 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871043 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 4.64100000 total_electronic_charge: 16.00000000 -4.02342168 -34.37871028 total_electronic_charge: 16.00000000 -4.02337227 -34.37871044 total_electronic_charge: 16.00000000 -4.02338680 -34.37871045 total_electronic_charge: 16.00000000 -4.02338275 -34.37871045 total_electronic_charge: 16.00000000 -4.02338349 -34.37871045 total_electronic_charge: 16.00000000 -4.02338202 -34.37871045 total_electronic_charge: 16.00000000 -4.02338324 -34.37871045 total_electronic_charge: 16.00000000 -4.02338180 -34.37871045 total_electronic_charge: 16.00000000 25.20465338 -40.94102473 3.92865359 -14.13594490 -8.43504779 2.92744033 20.21307554 0.00000000 -34.37871045 0.04445426 2.88102716 -0.00000056 0.00000000 0.00000000 0.00000000 -0.00003611 -0.00000174 -0.00000001 -0.03567525 -2.57681280 0.00000004 0.00000000 0.00000000 0.00000000 0.00004077 0.00000885 -0.00000000 0.19632442 1.03094207 -0.00000013 0.00000000 0.00000000 0.00000000 0.00000381 0.00000588 -0.00000000 1.77480610 3.48910771 -0.00000002 0.00000000 0.00000000 0.00000000 0.00003390 0.00002439 -0.00000000 -1.02958703 -3.09634685 1.45567760 0.00000000 0.00000000 0.00000000 -0.00003783 0.00000761 0.00003347 -1.02958699 -3.09634680 -1.45567758 0.00000000 0.00000000 0.00000000 -0.00003783 0.00000761 -0.00003347 -34.37871045 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871043 e0 = -34.37871045 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871043 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 6.10510000 total_electronic_charge: 16.00000000 -4.02344153 -34.37871025 total_electronic_charge: 16.00000000 -4.02338720 -34.37871044 total_electronic_charge: 16.00000000 -4.02340318 -34.37871046 total_electronic_charge: 16.00000000 -4.02339873 -34.37871046 total_electronic_charge: 16.00000000 -4.02339954 -34.37871046 total_electronic_charge: 16.00000000 -4.02339793 -34.37871046 total_electronic_charge: 16.00000000 -4.02339926 -34.37871046 total_electronic_charge: 16.00000000 -4.02339768 -34.37871046 total_electronic_charge: 16.00000000 25.20471076 -40.94115338 3.92865140 -14.13585726 -8.43506198 2.92751219 20.21307554 0.00000000 -34.37871046 0.04446647 2.88106341 -0.00000059 0.00000000 0.00000000 0.00000000 -0.00005126 -0.00001260 -0.00000001 -0.03573065 -2.57677589 0.00000004 0.00000000 0.00000000 0.00000000 0.00004664 0.00001114 -0.00000000 0.19638360 1.03097304 -0.00000013 0.00000000 0.00000000 0.00000000 0.00000240 0.00001008 -0.00000000 1.77477064 3.48917577 -0.00000002 0.00000000 0.00000000 0.00000000 0.00005013 0.00003072 -0.00000000 -1.02968453 -3.09625332 1.45564926 0.00000000 0.00000000 0.00000000 -0.00004046 0.00000624 0.00004199 -1.02968448 -3.09625327 -1.45564925 0.00000000 0.00000000 0.00000000 -0.00004046 0.00000624 -0.00004198 -34.37871046 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871043 e0 = -34.37871046 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871043 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 3.01353349 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02329888 -34.37870982 total_electronic_charge: 16.00000000 -4.02337209 -34.37871042 total_electronic_charge: 16.00000000 -4.02334411 -34.37871047 total_electronic_charge: 16.00000000 -4.02337034 -34.37871048 total_electronic_charge: 16.00000000 -4.02336234 -34.37871048 total_electronic_charge: 16.00000000 -4.02337174 -34.37871048 total_electronic_charge: 16.00000000 -4.02336381 -34.37871048 total_electronic_charge: 16.00000000 -4.02337133 -34.37871048 total_electronic_charge: 16.00000000 25.20455334 -40.94084832 3.92868038 -14.13606637 -8.43502951 2.92734513 20.21307554 0.00000000 -34.37871048 0.04444035 2.88112542 -0.00000064 0.00000000 0.00000000 0.00000000 -0.00002893 -0.00000812 -0.00000001 -0.03579803 -2.57668880 0.00000004 0.00000000 0.00000000 0.00000000 0.00001731 -0.00000737 -0.00000000 0.19650782 1.03104686 -0.00000015 0.00000000 0.00000000 0.00000000 -0.00000031 0.00000923 -0.00000000 1.77474780 3.48934658 -0.00000002 0.00000000 0.00000000 0.00000000 0.00003172 0.00002592 -0.00000000 -1.02992568 -3.09605457 1.45563293 0.00000000 0.00000000 0.00000000 -0.00002407 0.00001467 0.00002889 -1.02992562 -3.09605451 -1.45563291 0.00000000 0.00000000 0.00000000 -0.00002407 0.00001467 -0.00002889 -34.37871048 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000002 CGIonicStepper: ec = -34.37871046 e0 = -34.37871048 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871046 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02326065 -34.37870970 total_electronic_charge: 16.00000000 -4.02334278 -34.37871043 total_electronic_charge: 16.00000000 -4.02331227 -34.37871049 total_electronic_charge: 16.00000000 -4.02334121 -34.37871050 total_electronic_charge: 16.00000000 -4.02333259 -34.37871050 total_electronic_charge: 16.00000000 -4.02334290 -34.37871050 total_electronic_charge: 16.00000000 -4.02333424 -34.37871050 total_electronic_charge: 16.00000000 -4.02334248 -34.37871050 total_electronic_charge: 16.00000000 25.20437742 -40.94050935 3.92871213 -14.13629772 -8.43499298 2.92716130 20.21307554 0.00000000 -34.37871050 0.04441162 2.88119363 -0.00000070 0.00000000 0.00000000 0.00000000 -0.00000588 -0.00000237 -0.00000001 -0.03587216 -2.57659300 0.00000004 0.00000000 0.00000000 0.00000000 -0.00001669 -0.00002770 0.00000000 0.19664447 1.03112807 -0.00000016 0.00000000 0.00000000 0.00000000 -0.00000337 0.00000817 -0.00000000 1.77472267 3.48953447 -0.00000002 0.00000000 0.00000000 0.00000000 0.00001160 0.00002086 -0.00000000 -1.03019093 -3.09583595 1.45561496 0.00000000 0.00000000 0.00000000 -0.00000628 0.00002404 0.00001465 -1.03019088 -3.09583589 -1.45561494 0.00000000 0.00000000 0.00000000 -0.00000627 0.00002404 -0.00001465 -34.37871050 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871046 e0 = -34.37871050 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871046 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02322075 -34.37870954 total_electronic_charge: 16.00000000 -4.02331117 -34.37871043 total_electronic_charge: 16.00000000 -4.02327764 -34.37871051 total_electronic_charge: 16.00000000 -4.02330947 -34.37871051 total_electronic_charge: 16.00000000 -4.02330000 -34.37871051 total_electronic_charge: 16.00000000 -4.02331133 -34.37871052 total_electronic_charge: 16.00000000 -4.02330180 -34.37871052 total_electronic_charge: 16.00000000 -4.02331088 -34.37871052 total_electronic_charge: 16.00000000 25.20418386 -40.94013645 3.92874714 -14.13655229 -8.43495278 2.92695900 20.21307554 0.00000000 -34.37871052 0.04438002 2.88126866 -0.00000076 0.00000000 0.00000000 0.00000000 0.00001949 0.00000405 -0.00000001 -0.03595370 -2.57648762 0.00000005 0.00000000 0.00000000 0.00000000 -0.00005427 -0.00004998 0.00000000 0.19679478 1.03121740 -0.00000018 0.00000000 0.00000000 0.00000000 -0.00000675 0.00000703 -0.00000000 1.77469503 3.48974115 -0.00000003 0.00000000 0.00000000 0.00000000 -0.00001053 0.00001529 -0.00000000 -1.03048272 -3.09559547 1.45559519 0.00000000 0.00000000 0.00000000 0.00001329 0.00003436 -0.00000103 -1.03048265 -3.09559540 -1.45559517 0.00000000 0.00000000 0.00000000 0.00001329 0.00003436 0.00000103 -34.37871052 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871046 e0 = -34.37871052 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871047 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.89334249 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02330912 -34.37870989 total_electronic_charge: 16.00000000 -4.02330221 -34.37871048 total_electronic_charge: 16.00000000 -4.02331655 -34.37871053 total_electronic_charge: 16.00000000 -4.02332032 -34.37871053 total_electronic_charge: 16.00000000 -4.02332072 -34.37871053 total_electronic_charge: 16.00000000 -4.02332098 -34.37871053 total_electronic_charge: 16.00000000 -4.02332214 -34.37871053 total_electronic_charge: 16.00000000 -4.02332117 -34.37871053 total_electronic_charge: 16.00000000 25.20420485 -40.94018857 3.92874574 -14.13651509 -8.43495747 2.92699024 20.21307554 0.00000000 -34.37871053 0.04437617 2.88132812 -0.00000082 0.00000000 0.00000000 0.00000000 0.00002351 0.00000843 -0.00000001 -0.03606816 -2.57645980 0.00000005 0.00000000 0.00000000 0.00000000 -0.00004568 -0.00004749 0.00000000 0.19689900 1.03129038 -0.00000019 0.00000000 0.00000000 0.00000000 -0.00000724 0.00000455 -0.00000000 1.77466409 3.48990903 -0.00000003 0.00000000 0.00000000 0.00000000 -0.00001538 0.00001359 -0.00000000 -1.03068485 -3.09538356 1.45557957 0.00000000 0.00000000 0.00000000 0.00000924 0.00003198 0.00000610 -1.03068478 -3.09538348 -1.45557955 0.00000000 0.00000000 0.00000000 0.00000924 0.00003198 -0.00000610 -34.37871053 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000002 CGIonicStepper: ec = -34.37871052 e0 = -34.37871053 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871052 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02332138 -34.37870977 total_electronic_charge: 16.00000000 -4.02331201 -34.37871048 total_electronic_charge: 16.00000000 -4.02332737 -34.37871054 total_electronic_charge: 16.00000000 -4.02333148 -34.37871055 total_electronic_charge: 16.00000000 -4.02333153 -34.37871055 total_electronic_charge: 16.00000000 -4.02333200 -34.37871055 total_electronic_charge: 16.00000000 -4.02333282 -34.37871055 total_electronic_charge: 16.00000000 -4.02333205 -34.37871055 total_electronic_charge: 16.00000000 25.20423120 -40.94025021 3.92874487 -14.13647268 -8.43496373 2.92702452 20.21307554 0.00000000 -34.37871055 0.04437195 2.88139351 -0.00000088 0.00000000 0.00000000 0.00000000 0.00002920 0.00001167 -0.00000001 -0.03619408 -2.57642919 0.00000005 0.00000000 0.00000000 0.00000000 -0.00003484 -0.00004285 0.00000000 0.19701365 1.03137066 -0.00000020 0.00000000 0.00000000 0.00000000 -0.00000772 0.00000218 -0.00000000 1.77463005 3.49009370 -0.00000003 0.00000000 0.00000000 0.00000000 -0.00002075 0.00001162 -0.00000000 -1.03090720 -3.09515045 1.45556239 0.00000000 0.00000000 0.00000000 0.00000484 0.00002940 0.00001391 -1.03090712 -3.09515037 -1.45556237 0.00000000 0.00000000 0.00000000 0.00000484 0.00002940 -0.00001391 -34.37871055 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000002 CGIonicStepper: ec = -34.37871052 e0 = -34.37871055 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871052 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02333197 -34.37870962 total_electronic_charge: 16.00000000 -4.02332183 -34.37871049 total_electronic_charge: 16.00000000 -4.02333870 -34.37871056 total_electronic_charge: 16.00000000 -4.02334324 -34.37871057 total_electronic_charge: 16.00000000 -4.02334327 -34.37871057 total_electronic_charge: 16.00000000 -4.02334381 -34.37871057 total_electronic_charge: 16.00000000 -4.02334468 -34.37871057 total_electronic_charge: 16.00000000 -4.02334386 -34.37871057 total_electronic_charge: 16.00000000 25.20426010 -40.94031779 3.92874389 -14.13642618 -8.43497059 2.92706213 20.21307554 0.00000000 -34.37871057 0.04436730 2.88146545 -0.00000095 0.00000000 0.00000000 0.00000000 0.00003546 0.00001534 -0.00000001 -0.03633258 -2.57639553 0.00000006 0.00000000 0.00000000 0.00000000 -0.00002351 -0.00003758 0.00000000 0.19713976 1.03145896 -0.00000022 0.00000000 0.00000000 0.00000000 -0.00000825 -0.00000043 -0.00000000 1.77459261 3.49029684 -0.00000003 0.00000000 0.00000000 0.00000000 -0.00002665 0.00000944 -0.00000000 -1.03115178 -3.09489404 1.45554349 0.00000000 0.00000000 0.00000000 0.00000000 0.00002656 0.00002250 -1.03115170 -3.09489396 -1.45554346 0.00000000 0.00000000 0.00000000 0.00000000 0.00002656 -0.00002249 -34.37871057 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871052 e0 = -34.37871057 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871052 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 4.64100000 total_electronic_charge: 16.00000000 -4.02334362 -34.37870944 total_electronic_charge: 16.00000000 -4.02333261 -34.37871049 total_electronic_charge: 16.00000000 -4.02335113 -34.37871058 total_electronic_charge: 16.00000000 -4.02335615 -34.37871059 total_electronic_charge: 16.00000000 -4.02335617 -34.37871059 total_electronic_charge: 16.00000000 -4.02335677 -34.37871059 total_electronic_charge: 16.00000000 -4.02335773 -34.37871059 total_electronic_charge: 16.00000000 -4.02335683 -34.37871059 total_electronic_charge: 16.00000000 25.20429179 -40.94039191 3.92874282 -14.13637518 -8.43497811 2.92710339 20.21307554 0.00000000 -34.37871059 0.04436218 2.88154458 -0.00000102 0.00000000 0.00000000 0.00000000 0.00004235 0.00001938 -0.00000001 -0.03648494 -2.57635850 0.00000006 0.00000000 0.00000000 0.00000000 -0.00001111 -0.00003178 0.00000000 0.19727849 1.03155610 -0.00000024 0.00000000 0.00000000 0.00000000 -0.00000883 -0.00000331 -0.00000000 1.77455143 3.49052029 -0.00000003 0.00000000 0.00000000 0.00000000 -0.00003315 0.00000704 -0.00000000 -1.03142081 -3.09461199 1.45552270 0.00000000 0.00000000 0.00000000 -0.00000532 0.00002344 0.00003193 -1.03142073 -3.09461190 -1.45552267 0.00000000 0.00000000 0.00000000 -0.00000531 0.00002344 -0.00003193 -34.37871059 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871052 e0 = -34.37871059 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871052 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 6.10510000 total_electronic_charge: 16.00000000 -4.02335638 -34.37870922 total_electronic_charge: 16.00000000 -4.02334445 -34.37871049 total_electronic_charge: 16.00000000 -4.02336478 -34.37871060 total_electronic_charge: 16.00000000 -4.02337032 -34.37871061 total_electronic_charge: 16.00000000 -4.02337034 -34.37871061 total_electronic_charge: 16.00000000 -4.02337101 -34.37871061 total_electronic_charge: 16.00000000 -4.02337205 -34.37871061 total_electronic_charge: 16.00000000 -4.02337107 -34.37871061 total_electronic_charge: 16.00000000 25.20432651 -40.94047318 3.92874166 -14.13631926 -8.43498635 2.92714863 20.21307554 0.00000000 -34.37871061 0.04435655 2.88163162 -0.00000110 0.00000000 0.00000000 0.00000000 0.00004994 0.00002382 -0.00000001 -0.03665253 -2.57631777 0.00000007 0.00000000 0.00000000 0.00000000 0.00000251 -0.00002542 0.00000000 0.19743108 1.03166294 -0.00000026 0.00000000 0.00000000 0.00000000 -0.00000947 -0.00000646 -0.00000000 1.77450613 3.49076609 -0.00000004 0.00000000 0.00000000 0.00000000 -0.00004030 0.00000440 -0.00000000 -1.03171676 -3.09430173 1.45549983 0.00000000 0.00000000 0.00000000 -0.00001115 0.00002002 0.00004229 -1.03171666 -3.09430163 -1.45549980 0.00000000 0.00000000 0.00000000 -0.00001115 0.00002002 -0.00004229 -34.37871061 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871052 e0 = -34.37871061 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871053 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 7.71561000 total_electronic_charge: 16.00000000 -4.02337036 -34.37870895 total_electronic_charge: 16.00000000 -4.02335745 -34.37871048 total_electronic_charge: 16.00000000 -4.02337977 -34.37871062 total_electronic_charge: 16.00000000 -4.02338588 -34.37871063 total_electronic_charge: 16.00000000 -4.02338590 -34.37871063 total_electronic_charge: 16.00000000 -4.02338664 -34.37871063 total_electronic_charge: 16.00000000 -4.02338777 -34.37871063 total_electronic_charge: 16.00000000 -4.02338671 -34.37871063 total_electronic_charge: 16.00000000 25.20436456 -40.94056226 3.92874041 -14.13625795 -8.43499538 2.92719822 20.21307554 0.00000000 -34.37871063 0.04435036 2.88172737 -0.00000119 0.00000000 0.00000000 0.00000000 0.00005830 0.00002871 -0.00000001 -0.03683689 -2.57627296 0.00000008 0.00000000 0.00000000 0.00000000 0.00001746 -0.00001843 0.00000000 0.19759894 1.03178048 -0.00000028 0.00000000 0.00000000 0.00000000 -0.00001017 -0.00000993 -0.00000000 1.77445630 3.49103647 -0.00000004 0.00000000 0.00000000 0.00000000 -0.00004817 0.00000149 -0.00000000 -1.03204229 -3.09396045 1.45547468 0.00000000 0.00000000 0.00000000 -0.00001756 0.00001627 0.00005367 -1.03204219 -3.09396034 -1.45547464 0.00000000 0.00000000 0.00000000 -0.00001756 0.00001627 -0.00005367 -34.37871063 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871052 e0 = -34.37871063 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871053 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 9.48717100 total_electronic_charge: 16.00000000 -4.02338566 -34.37870862 total_electronic_charge: 16.00000000 -4.02337171 -34.37871047 total_electronic_charge: 16.00000000 -4.02339620 -34.37871064 total_electronic_charge: 16.00000000 -4.02340296 -34.37871065 total_electronic_charge: 16.00000000 -4.02340297 -34.37871065 total_electronic_charge: 16.00000000 -4.02340380 -34.37871066 total_electronic_charge: 16.00000000 -4.02340503 -34.37871066 total_electronic_charge: 16.00000000 -4.02340387 -34.37871066 total_electronic_charge: 16.00000000 25.20440622 -40.94065987 3.92873906 -14.13619078 -8.43500527 2.92725257 20.21307554 0.00000000 -34.37871066 0.04434356 2.88183269 -0.00000129 0.00000000 0.00000000 0.00000000 0.00006749 0.00003408 -0.00000001 -0.03703967 -2.57622368 0.00000008 0.00000000 0.00000000 0.00000000 0.00003387 -0.00001077 -0.00000000 0.19778358 1.03190976 -0.00000030 0.00000000 0.00000000 0.00000000 -0.00001094 -0.00001373 -0.00000000 1.77440149 3.49133388 -0.00000004 0.00000000 0.00000000 0.00000000 -0.00005683 -0.00000172 -0.00000000 -1.03240038 -3.09358504 1.45544701 0.00000000 0.00000000 0.00000000 -0.00002459 0.00001216 0.00006617 -1.03240027 -3.09358492 -1.45544697 0.00000000 0.00000000 0.00000000 -0.00002459 0.00001217 -0.00006617 -34.37871066 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871052 e0 = -34.37871066 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871053 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 11.43588810 total_electronic_charge: 16.00000000 -4.02340239 -34.37870822 total_electronic_charge: 16.00000000 -4.02338736 -34.37871046 total_electronic_charge: 16.00000000 -4.02341424 -34.37871065 total_electronic_charge: 16.00000000 -4.02342171 -34.37871067 total_electronic_charge: 16.00000000 -4.02342170 -34.37871068 total_electronic_charge: 16.00000000 -4.02342263 -34.37871068 total_electronic_charge: 16.00000000 -4.02342397 -34.37871068 total_electronic_charge: 16.00000000 -4.02342271 -34.37871068 total_electronic_charge: 16.00000000 25.20445181 -40.94076678 3.92873760 -14.13611720 -8.43501610 2.92731209 20.21307554 0.00000000 -34.37871068 0.04433607 2.88194855 -0.00000139 0.00000000 0.00000000 0.00000000 0.00007762 0.00003999 -0.00000001 -0.03726274 -2.57616946 0.00000009 0.00000000 0.00000000 0.00000000 0.00005188 -0.00000237 -0.00000000 0.19798668 1.03205198 -0.00000033 0.00000000 0.00000000 0.00000000 -0.00001179 -0.00001790 -0.00000000 1.77434119 3.49166104 -0.00000005 0.00000000 0.00000000 0.00000000 -0.00006638 -0.00000525 -0.00000000 -1.03279428 -3.09317209 1.45541657 0.00000000 0.00000000 0.00000000 -0.00003230 0.00000766 0.00007990 -1.03279416 -3.09317196 -1.45541653 0.00000000 0.00000000 0.00000000 -0.00003230 0.00000767 -0.00007990 -34.37871068 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871052 e0 = -34.37871068 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871054 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 13.57947691 total_electronic_charge: 16.00000000 -4.02342069 -34.37870772 total_electronic_charge: 16.00000000 -4.02340454 -34.37871043 total_electronic_charge: 16.00000000 -4.02343401 -34.37871067 total_electronic_charge: 16.00000000 -4.02344228 -34.37871069 total_electronic_charge: 16.00000000 -4.02344225 -34.37871070 total_electronic_charge: 16.00000000 -4.02344330 -34.37871070 total_electronic_charge: 16.00000000 -4.02344475 -34.37871070 total_electronic_charge: 16.00000000 -4.02344338 -34.37871070 total_electronic_charge: 16.00000000 25.20450168 -40.94088382 3.92873605 -14.13603665 -8.43502796 2.92737726 20.21307554 0.00000000 -34.37871070 0.04432783 2.88207599 -0.00000151 0.00000000 0.00000000 0.00000000 0.00008878 0.00004649 -0.00000002 -0.03750811 -2.57610983 0.00000010 0.00000000 0.00000000 0.00000000 0.00007164 0.00000685 -0.00000000 0.19821010 1.03220841 -0.00000036 0.00000000 0.00000000 0.00000000 -0.00001272 -0.00002247 -0.00000000 1.77427487 3.49202091 -0.00000005 0.00000000 0.00000000 0.00000000 -0.00007688 -0.00000914 -0.00000000 -1.03322757 -3.09271784 1.45538308 0.00000000 0.00000000 0.00000000 -0.00004076 0.00000273 0.00009497 -1.03322744 -3.09271770 -1.45538304 0.00000000 0.00000000 0.00000000 -0.00004076 0.00000274 -0.00009497 -34.37871070 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871052 e0 = -34.37871070 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871054 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 5.12035020 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02325731 -34.37869505 total_electronic_charge: 16.00000000 -4.02339453 -34.37870938 total_electronic_charge: 16.00000000 -4.02341528 -34.37871063 total_electronic_charge: 16.00000000 -4.02345048 -34.37871074 total_electronic_charge: 16.00000000 -4.02344090 -34.37871077 total_electronic_charge: 16.00000000 -4.02345849 -34.37871077 total_electronic_charge: 16.00000000 -4.02344117 -34.37871078 total_electronic_charge: 16.00000000 -4.02345759 -34.37871078 total_electronic_charge: 16.00000000 25.20448000 -40.94083726 3.92874382 -14.13607496 -8.43502238 2.92733682 20.21307554 0.00000000 -34.37871078 0.04439693 2.88242689 -0.00000181 0.00000000 0.00000000 0.00000000 0.00002978 0.00000477 -0.00000002 -0.03802259 -2.57596053 0.00000011 0.00000000 0.00000000 0.00000000 0.00005644 -0.00000151 0.00000000 0.19873105 1.03255962 -0.00000043 0.00000000 0.00000000 0.00000000 -0.00001406 -0.00000569 -0.00000000 1.77403955 3.49287139 -0.00000006 0.00000000 0.00000000 0.00000000 -0.00001923 0.00000678 -0.00000000 -1.03430331 -3.09163005 1.45539808 0.00000000 0.00000000 0.00000000 -0.00002471 0.00000862 0.00007540 -1.03430316 -3.09162988 -1.45539803 0.00000000 0.00000000 0.00000000 -0.00002470 0.00000862 -0.00007540 -34.37871078 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000008 CGIonicStepper: fp0 = -0.00000005 CGIonicStepper: ec = -34.37871070 e0 = -34.37871078 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871071 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02323701 -34.37869181 total_electronic_charge: 16.00000000 -4.02340024 -34.37870915 total_electronic_charge: 16.00000000 -4.02342186 -34.37871066 total_electronic_charge: 16.00000000 -4.02346179 -34.37871080 total_electronic_charge: 16.00000000 -4.02345101 -34.37871083 total_electronic_charge: 16.00000000 -4.02347105 -34.37871084 total_electronic_charge: 16.00000000 -4.02345133 -34.37871085 total_electronic_charge: 16.00000000 -4.02347012 -34.37871085 total_electronic_charge: 16.00000000 25.20443437 -40.94075844 3.92875242 -14.13612731 -8.43501188 2.92729014 20.21307554 0.00000000 -34.37871085 0.04447294 2.88281289 -0.00000214 0.00000000 0.00000000 0.00000000 -0.00003325 -0.00003969 -0.00000002 -0.03858851 -2.57579630 0.00000013 0.00000000 0.00000000 0.00000000 0.00003205 -0.00001444 0.00000000 0.19930410 1.03294594 -0.00000050 0.00000000 0.00000000 0.00000000 -0.00001535 0.00001400 -0.00000000 1.77378071 3.49380691 -0.00000008 0.00000000 0.00000000 0.00000000 0.00004351 0.00002519 -0.00000000 -1.03548663 -3.09043349 1.45541457 0.00000000 0.00000000 0.00000000 -0.00000855 0.00001552 0.00005490 -1.03548645 -3.09043328 -1.45541451 0.00000000 0.00000000 0.00000000 -0.00000855 0.00001552 -0.00005490 -34.37871085 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000008 CGIonicStepper: fp0 = -0.00000003 CGIonicStepper: ec = -34.37871070 e0 = -34.37871085 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871072 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.19920526 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02328203 -34.37871052 total_electronic_charge: 16.00000000 -4.02341444 -34.37871084 total_electronic_charge: 16.00000000 -4.02339385 -34.37871087 total_electronic_charge: 16.00000000 -4.02342791 -34.37871087 total_electronic_charge: 16.00000000 -4.02341087 -34.37871087 total_electronic_charge: 16.00000000 -4.02342987 -34.37871087 total_electronic_charge: 16.00000000 -4.02341715 -34.37871087 total_electronic_charge: 16.00000000 -4.02342698 -34.37871087 total_electronic_charge: 16.00000000 25.20423944 -40.94036469 3.92876950 -14.13638787 -8.43496726 2.92708315 20.21307554 0.00000000 -34.37871087 0.04445345 2.88284310 -0.00000222 0.00000000 0.00000000 0.00000000 -0.00000005 -0.00000079 -0.00000002 -0.03865895 -2.57578100 0.00000014 0.00000000 0.00000000 0.00000000 -0.00001385 -0.00002421 0.00000000 0.19939253 1.03302991 -0.00000052 0.00000000 0.00000000 0.00000000 -0.00001131 -0.00000394 -0.00000001 1.77377735 3.49400152 -0.00000008 0.00000000 0.00000000 0.00000000 0.00000983 0.00001322 -0.00000000 -1.03570948 -3.09020127 1.45547246 0.00000000 0.00000000 0.00000000 0.00000435 0.00002529 0.00002796 -1.03570929 -3.09020106 -1.45547240 0.00000000 0.00000000 0.00000000 0.00000435 0.00002530 -0.00002796 -34.37871087 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871085 e0 = -34.37871087 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871085 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02323365 -34.37871046 total_electronic_charge: 16.00000000 -4.02336980 -34.37871085 total_electronic_charge: 16.00000000 -4.02334898 -34.37871088 total_electronic_charge: 16.00000000 -4.02338476 -34.37871088 total_electronic_charge: 16.00000000 -4.02336888 -34.37871088 total_electronic_charge: 16.00000000 -4.02338739 -34.37871088 total_electronic_charge: 16.00000000 -4.02337556 -34.37871089 total_electronic_charge: 16.00000000 -4.02338588 -34.37871089 total_electronic_charge: 16.00000000 25.20404499 -40.93995443 3.92878734 -14.13666729 -8.43492149 2.92685535 20.21307554 0.00000000 -34.37871089 0.04443202 2.88287634 -0.00000231 0.00000000 0.00000000 0.00000000 0.00003285 0.00003640 -0.00000003 -0.03873642 -2.57576417 0.00000015 0.00000000 0.00000000 0.00000000 -0.00004991 -0.00004141 0.00000000 0.19948980 1.03312227 -0.00000054 0.00000000 0.00000000 0.00000000 -0.00000754 -0.00002589 -0.00000001 1.77377365 3.49421559 -0.00000008 0.00000000 0.00000000 0.00000000 -0.00002671 -0.00000201 -0.00000000 -1.03595461 -3.08994583 1.45553614 0.00000000 0.00000000 0.00000000 0.00002188 0.00003421 -0.00000334 -1.03595441 -3.08994562 -1.45553607 0.00000000 0.00000000 0.00000000 0.00002188 0.00003421 0.00000334 -34.37871089 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871085 e0 = -34.37871089 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871086 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 1.18619922 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02324664 -34.37871003 total_electronic_charge: 16.00000000 -4.02336029 -34.37871083 total_electronic_charge: 16.00000000 -4.02335521 -34.37871089 total_electronic_charge: 16.00000000 -4.02337037 -34.37871090 total_electronic_charge: 16.00000000 -4.02336594 -34.37871090 total_electronic_charge: 16.00000000 -4.02337347 -34.37871090 total_electronic_charge: 16.00000000 -4.02336735 -34.37871090 total_electronic_charge: 16.00000000 -4.02337360 -34.37871090 total_electronic_charge: 16.00000000 25.20399182 -40.93981832 3.92878067 -14.13675977 -8.43490531 2.92677535 20.21307554 0.00000000 -34.37871090 0.04444176 2.88294858 -0.00000243 0.00000000 0.00000000 0.00000000 0.00003533 0.00003758 -0.00000003 -0.03886988 -2.57578743 0.00000015 0.00000000 0.00000000 0.00000000 -0.00004716 -0.00003902 0.00000000 0.19958715 1.03319598 -0.00000057 0.00000000 0.00000000 0.00000000 -0.00000450 -0.00002293 -0.00000001 1.77374295 3.49444443 -0.00000009 0.00000000 0.00000000 0.00000000 -0.00003326 -0.00000814 -0.00000000 -1.03619707 -3.08963617 1.45560147 0.00000000 0.00000000 0.00000000 0.00002241 0.00003353 -0.00001765 -1.03619686 -3.08963594 -1.45560139 0.00000000 0.00000000 0.00000000 0.00002241 0.00003353 0.00001766 -34.37871090 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871089 e0 = -34.37871090 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871089 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02322024 -34.37870986 total_electronic_charge: 16.00000000 -4.02334600 -34.37871083 total_electronic_charge: 16.00000000 -4.02334036 -34.37871091 total_electronic_charge: 16.00000000 -4.02335708 -34.37871092 total_electronic_charge: 16.00000000 -4.02335203 -34.37871092 total_electronic_charge: 16.00000000 -4.02336044 -34.37871092 total_electronic_charge: 16.00000000 -4.02335353 -34.37871092 total_electronic_charge: 16.00000000 -4.02336053 -34.37871092 total_electronic_charge: 16.00000000 25.20393130 -40.93966646 3.92877387 -14.13686227 -8.43488737 2.92668712 20.21307554 0.00000000 -34.37871092 0.04445247 2.88302804 -0.00000257 0.00000000 0.00000000 0.00000000 0.00003914 0.00003842 -0.00000003 -0.03901669 -2.57581302 0.00000016 0.00000000 0.00000000 0.00000000 -0.00004654 -0.00003594 0.00000000 0.19969424 1.03327707 -0.00000060 0.00000000 0.00000000 0.00000000 -0.00000104 -0.00001938 -0.00000001 1.77370919 3.49469615 -0.00000009 0.00000000 0.00000000 0.00000000 -0.00004044 -0.00001472 -0.00000000 -1.03646377 -3.08929554 1.45567333 0.00000000 0.00000000 0.00000000 0.00002275 0.00003294 -0.00003328 -1.03646355 -3.08929530 -1.45567325 0.00000000 0.00000000 0.00000000 0.00002275 0.00003294 0.00003328 -34.37871092 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871089 e0 = -34.37871092 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871089 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02319153 -34.37870965 total_electronic_charge: 16.00000000 -4.02333012 -34.37871083 total_electronic_charge: 16.00000000 -4.02332386 -34.37871092 total_electronic_charge: 16.00000000 -4.02334228 -34.37871093 total_electronic_charge: 16.00000000 -4.02333671 -34.37871093 total_electronic_charge: 16.00000000 -4.02334598 -34.37871093 total_electronic_charge: 16.00000000 -4.02333836 -34.37871093 total_electronic_charge: 16.00000000 -4.02334608 -34.37871093 total_electronic_charge: 16.00000000 25.20386447 -40.93949893 3.92876644 -14.13697534 -8.43486757 2.92658981 20.21307554 0.00000000 -34.37871093 0.04446425 2.88311546 -0.00000271 0.00000000 0.00000000 0.00000000 0.00004338 0.00003945 -0.00000003 -0.03917818 -2.57584116 0.00000017 0.00000000 0.00000000 0.00000000 -0.00004596 -0.00003265 0.00000000 0.19981204 1.03336626 -0.00000063 0.00000000 0.00000000 0.00000000 0.00000277 -0.00001547 -0.00000001 1.77367204 3.49497304 -0.00000009 0.00000000 0.00000000 0.00000000 -0.00004834 -0.00002195 -0.00000000 -1.03675714 -3.08892085 1.45575237 0.00000000 0.00000000 0.00000000 0.00002315 0.00003230 -0.00005050 -1.03675691 -3.08892060 -1.45575229 0.00000000 0.00000000 0.00000000 0.00002315 0.00003230 0.00005050 -34.37871093 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871089 e0 = -34.37871093 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871089 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.54138616 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02345098 -34.37871020 total_electronic_charge: 16.00000000 -4.02338136 -34.37871088 total_electronic_charge: 16.00000000 -4.02341628 -34.37871094 total_electronic_charge: 16.00000000 -4.02340254 -34.37871095 total_electronic_charge: 16.00000000 -4.02340463 -34.37871095 total_electronic_charge: 16.00000000 -4.02340107 -34.37871095 total_electronic_charge: 16.00000000 -4.02340234 -34.37871095 total_electronic_charge: 16.00000000 -4.02340058 -34.37871095 total_electronic_charge: 16.00000000 25.20409413 -40.93996880 3.92873214 -14.13665082 -8.43491760 2.92685116 20.21307554 0.00000000 -34.37871095 0.04451291 2.88319401 -0.00000281 0.00000000 0.00000000 0.00000000 -0.00000495 -0.00000336 -0.00000003 -0.03929639 -2.57588640 0.00000018 0.00000000 0.00000000 0.00000000 0.00000233 -0.00000465 0.00000000 0.19986751 1.03339069 -0.00000065 0.00000000 0.00000000 0.00000000 0.00000239 0.00001072 -0.00000001 1.77360708 3.49507498 -0.00000010 0.00000000 0.00000000 0.00000000 -0.00000096 -0.00000661 -0.00000000 -1.03686526 -3.08872090 1.45573724 0.00000000 0.00000000 0.00000000 -0.00000275 0.00001879 -0.00002161 -1.03686502 -3.08872064 -1.45573716 0.00000000 0.00000000 0.00000000 -0.00000275 0.00001880 0.00002161 -34.37871095 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000002 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871093 e0 = -34.37871095 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871093 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.00000000 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02345100 -34.37871095 total_electronic_charge: 16.00000000 -4.02341413 -34.37871095 total_electronic_charge: 16.00000000 -4.02341895 -34.37871095 total_electronic_charge: 16.00000000 -4.02341344 -34.37871095 total_electronic_charge: 16.00000000 -4.02341520 -34.37871095 total_electronic_charge: 16.00000000 -4.02341294 -34.37871095 total_electronic_charge: 16.00000000 -4.02341418 -34.37871095 total_electronic_charge: 16.00000000 -4.02341292 -34.37871095 total_electronic_charge: 16.00000000 25.20414446 -40.94008261 3.92872993 -14.13657267 -8.43493006 2.92691551 20.21307554 0.00000000 -34.37871095 0.04450796 2.88319065 -0.00000284 0.00000000 0.00000000 0.00000000 -0.00000195 0.00000427 -0.00000003 -0.03929406 -2.57589105 0.00000018 0.00000000 0.00000000 0.00000000 0.00001070 0.00000137 0.00000000 0.19986990 1.03340141 -0.00000066 0.00000000 0.00000000 0.00000000 0.00000251 0.00000468 -0.00000001 1.77360612 3.49506837 -0.00000010 0.00000000 0.00000000 0.00000000 -0.00000252 -0.00000618 -0.00000000 -1.03686801 -3.08870211 1.45571563 0.00000000 0.00000000 0.00000000 -0.00000789 0.00001663 -0.00001235 -1.03686776 -3.08870185 -1.45571555 0.00000000 0.00000000 0.00000000 -0.00000789 0.00001664 0.00001235 -34.37871095 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871095 e0 = -34.37871095 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871095 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02347006 -34.37871095 total_electronic_charge: 16.00000000 -4.02342891 -34.37871095 total_electronic_charge: 16.00000000 -4.02343463 -34.37871095 total_electronic_charge: 16.00000000 -4.02342827 -34.37871095 total_electronic_charge: 16.00000000 -4.02343089 -34.37871095 total_electronic_charge: 16.00000000 -4.02342777 -34.37871095 total_electronic_charge: 16.00000000 -4.02342970 -34.37871095 total_electronic_charge: 16.00000000 -4.02342817 -34.37871095 total_electronic_charge: 16.00000000 25.20420218 -40.94020979 3.92872668 -14.13648609 -8.43494393 2.92698630 20.21307554 0.00000000 -34.37871095 0.04450251 2.88318695 -0.00000288 0.00000000 0.00000000 0.00000000 -0.00000029 0.00001089 -0.00000004 -0.03929149 -2.57589616 0.00000018 0.00000000 0.00000000 0.00000000 0.00002135 0.00000681 0.00000000 0.19987253 1.03341320 -0.00000066 0.00000000 0.00000000 0.00000000 0.00000242 -0.00000203 -0.00000001 1.77360506 3.49506111 -0.00000010 0.00000000 0.00000000 0.00000000 -0.00000401 -0.00000591 -0.00000000 -1.03687104 -3.08868144 1.45569185 0.00000000 0.00000000 0.00000000 -0.00001310 0.00001388 -0.00000225 -1.03687079 -3.08868117 -1.45569177 0.00000000 0.00000000 0.00000000 -0.00001310 0.00001388 0.00000225 -34.37871095 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871095 e0 = -34.37871095 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871095 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.38197059 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02342185 -34.37871094 total_electronic_charge: 16.00000000 -4.02343528 -34.37871095 total_electronic_charge: 16.00000000 -4.02342771 -34.37871095 total_electronic_charge: 16.00000000 -4.02342955 -34.37871095 total_electronic_charge: 16.00000000 -4.02342935 -34.37871095 total_electronic_charge: 16.00000000 -4.02342917 -34.37871095 total_electronic_charge: 16.00000000 -4.02342940 -34.37871095 total_electronic_charge: 16.00000000 -4.02342905 -34.37871095 total_electronic_charge: 16.00000000 25.20418391 -40.94018097 3.92873293 -14.13650583 -8.43494100 2.92697131 20.21307554 0.00000000 -34.37871095 0.04450032 2.88319656 -0.00000293 0.00000000 0.00000000 0.00000000 -0.00000296 0.00000486 -0.00000003 -0.03926925 -2.57589112 0.00000018 0.00000000 0.00000000 0.00000000 0.00001515 0.00000375 0.00000000 0.19987587 1.03341526 -0.00000067 0.00000000 0.00000000 0.00000000 0.00000131 0.00000126 -0.00000001 1.77360068 3.49505267 -0.00000010 0.00000000 0.00000000 0.00000000 -0.00000008 -0.00000358 -0.00000000 -1.03688518 -3.08866038 1.45568135 0.00000000 0.00000000 0.00000000 -0.00001023 0.00001529 -0.00000294 -1.03688493 -3.08866011 -1.45568127 0.00000000 0.00000000 0.00000000 -0.00001023 0.00001529 0.00000294 -34.37871095 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871095 e0 = -34.37871095 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871095 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02342142 -34.37871093 total_electronic_charge: 16.00000000 -4.02343636 -34.37871095 total_electronic_charge: 16.00000000 -4.02342792 -34.37871095 total_electronic_charge: 16.00000000 -4.02342999 -34.37871095 total_electronic_charge: 16.00000000 -4.02342974 -34.37871095 total_electronic_charge: 16.00000000 -4.02342957 -34.37871095 total_electronic_charge: 16.00000000 -4.02342980 -34.37871095 total_electronic_charge: 16.00000000 -4.02342944 -34.37871095 total_electronic_charge: 16.00000000 25.20416383 -40.94014900 3.92873955 -14.13652759 -8.43493774 2.92695481 20.21307554 0.00000000 -34.37871095 0.04449791 2.88320713 -0.00000298 0.00000000 0.00000000 0.00000000 -0.00000594 -0.00000137 -0.00000004 -0.03924479 -2.57588558 0.00000019 0.00000000 0.00000000 0.00000000 0.00000861 0.00000050 0.00000000 0.19987953 1.03341753 -0.00000068 0.00000000 0.00000000 0.00000000 0.00000009 0.00000484 -0.00000001 1.77359586 3.49504339 -0.00000010 0.00000000 0.00000000 0.00000000 0.00000421 -0.00000100 -0.00000000 -1.03690075 -3.08863721 1.45566980 0.00000000 0.00000000 0.00000000 -0.00000707 0.00001687 -0.00000371 -1.03690049 -3.08863694 -1.45566971 0.00000000 0.00000000 0.00000000 -0.00000707 0.00001687 0.00000371 -34.37871095 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871095 e0 = -34.37871095 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871095 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02342103 -34.37871093 total_electronic_charge: 16.00000000 -4.02343747 -34.37871095 total_electronic_charge: 16.00000000 -4.02342819 -34.37871096 total_electronic_charge: 16.00000000 -4.02343046 -34.37871096 total_electronic_charge: 16.00000000 -4.02343018 -34.37871096 total_electronic_charge: 16.00000000 -4.02342999 -34.37871096 total_electronic_charge: 16.00000000 -4.02343025 -34.37871096 total_electronic_charge: 16.00000000 -4.02342985 -34.37871096 total_electronic_charge: 16.00000000 25.20414174 -40.94011383 3.92874682 -14.13655154 -8.43493414 2.92693666 20.21307554 0.00000000 -34.37871096 0.04449527 2.88321875 -0.00000304 0.00000000 0.00000000 0.00000000 -0.00000922 -0.00000821 -0.00000004 -0.03921788 -2.57587948 0.00000019 0.00000000 0.00000000 0.00000000 0.00000142 -0.00000308 0.00000000 0.19988357 1.03342002 -0.00000070 0.00000000 0.00000000 0.00000000 -0.00000126 0.00000877 -0.00000001 1.77359056 3.49503319 -0.00000011 0.00000000 0.00000000 0.00000000 0.00000892 0.00000183 -0.00000000 -1.03691787 -3.08861173 1.45565710 0.00000000 0.00000000 0.00000000 -0.00000359 0.00001862 -0.00000455 -1.03691761 -3.08861145 -1.45565700 0.00000000 0.00000000 0.00000000 -0.00000359 0.00001862 0.00000455 -34.37871096 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871095 e0 = -34.37871096 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871095 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 4.64100000 total_electronic_charge: 16.00000000 -4.02342060 -34.37871093 total_electronic_charge: 16.00000000 -4.02343868 -34.37871095 total_electronic_charge: 16.00000000 -4.02342847 -34.37871096 total_electronic_charge: 16.00000000 -4.02343097 -34.37871096 total_electronic_charge: 16.00000000 -4.02343067 -34.37871096 total_electronic_charge: 16.00000000 -4.02343046 -34.37871096 total_electronic_charge: 16.00000000 -4.02343075 -34.37871096 total_electronic_charge: 16.00000000 -4.02343031 -34.37871096 total_electronic_charge: 16.00000000 25.20411745 -40.94007514 3.92875482 -14.13657789 -8.43493019 2.92691670 20.21307554 0.00000000 -34.37871096 0.04449236 2.88323154 -0.00000310 0.00000000 0.00000000 0.00000000 -0.00001283 -0.00001573 -0.00000004 -0.03918828 -2.57587278 0.00000019 0.00000000 0.00000000 0.00000000 -0.00000649 -0.00000701 0.00000000 0.19988800 1.03342276 -0.00000071 0.00000000 0.00000000 0.00000000 -0.00000274 0.00001310 -0.00000001 1.77358473 3.49502196 -0.00000011 0.00000000 0.00000000 0.00000000 0.00001410 0.00000495 -0.00000000 -1.03693670 -3.08858370 1.45564312 0.00000000 0.00000000 0.00000000 0.00000023 0.00002054 -0.00000548 -1.03693643 -3.08858342 -1.45564302 0.00000000 0.00000000 0.00000000 0.00000023 0.00002054 0.00000548 -34.37871096 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871095 e0 = -34.37871096 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871095 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 1.19248112 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02345176 -34.37871094 total_electronic_charge: 16.00000000 -4.02343898 -34.37871096 total_electronic_charge: 16.00000000 -4.02343901 -34.37871096 total_electronic_charge: 16.00000000 -4.02343616 -34.37871096 total_electronic_charge: 16.00000000 -4.02343801 -34.37871096 total_electronic_charge: 16.00000000 -4.02343560 -34.37871096 total_electronic_charge: 16.00000000 -4.02343760 -34.37871096 total_electronic_charge: 16.00000000 -4.02343542 -34.37871096 total_electronic_charge: 16.00000000 25.20412264 -40.94009563 3.92875828 -14.13656377 -8.43493248 2.92692946 20.21307554 0.00000000 -34.37871096 0.04447692 2.88322727 -0.00000320 0.00000000 0.00000000 0.00000000 -0.00000168 -0.00000347 -0.00000004 -0.03916826 -2.57587378 0.00000020 0.00000000 0.00000000 0.00000000 -0.00000488 -0.00000562 0.00000000 0.19988924 1.03343831 -0.00000073 0.00000000 0.00000000 0.00000000 -0.00000284 0.00000428 -0.00000001 1.77359361 3.49501685 -0.00000011 0.00000000 0.00000000 0.00000000 0.00000327 0.00000220 -0.00000000 -1.03695334 -3.08853805 1.45562511 0.00000000 0.00000000 0.00000000 -0.00000070 0.00001992 -0.00000089 -1.03695307 -3.08853776 -1.45562502 0.00000000 0.00000000 0.00000000 -0.00000070 0.00001992 0.00000089 -34.37871096 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871096 e0 = -34.37871096 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871096 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02345990 -34.37871094 total_electronic_charge: 16.00000000 -4.02344551 -34.37871096 total_electronic_charge: 16.00000000 -4.02344576 -34.37871096 total_electronic_charge: 16.00000000 -4.02344255 -34.37871096 total_electronic_charge: 16.00000000 -4.02344462 -34.37871096 total_electronic_charge: 16.00000000 -4.02344194 -34.37871096 total_electronic_charge: 16.00000000 -4.02344416 -34.37871096 total_electronic_charge: 16.00000000 -4.02344173 -34.37871096 total_electronic_charge: 16.00000000 25.20412850 -40.94011878 3.92876248 -14.13654807 -8.43493509 2.92694350 20.21307554 0.00000000 -34.37871096 0.04445994 2.88322256 -0.00000330 0.00000000 0.00000000 0.00000000 0.00001056 0.00000940 -0.00000004 -0.03914623 -2.57587488 0.00000021 0.00000000 0.00000000 0.00000000 -0.00000313 -0.00000446 0.00000000 0.19989059 1.03345542 -0.00000075 0.00000000 0.00000000 0.00000000 -0.00000294 -0.00000530 -0.00000001 1.77360338 3.49501122 -0.00000012 0.00000000 0.00000000 0.00000000 -0.00000855 -0.00000080 -0.00000000 -1.03697165 -3.08848784 1.45560531 0.00000000 0.00000000 0.00000000 -0.00000173 0.00001922 0.00000417 -1.03697137 -3.08848754 -1.45560521 0.00000000 0.00000000 0.00000000 -0.00000172 0.00001922 -0.00000417 -34.37871096 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871096 e0 = -34.37871096 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871096 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.43892361 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02346038 -34.37871096 total_electronic_charge: 16.00000000 -4.02345223 -34.37871096 total_electronic_charge: 16.00000000 -4.02345106 -34.37871096 total_electronic_charge: 16.00000000 -4.02345033 -34.37871096 total_electronic_charge: 16.00000000 -4.02345046 -34.37871096 total_electronic_charge: 16.00000000 -4.02344993 -34.37871096 total_electronic_charge: 16.00000000 -4.02345001 -34.37871096 total_electronic_charge: 16.00000000 -4.02344975 -34.37871096 total_electronic_charge: 16.00000000 25.20415136 -40.94016660 3.92876070 -14.13651606 -8.43494037 2.92696888 20.21307554 0.00000000 -34.37871096 0.04446372 2.88323009 -0.00000338 0.00000000 0.00000000 0.00000000 0.00000499 0.00000427 -0.00000004 -0.03914057 -2.57587977 0.00000021 0.00000000 0.00000000 0.00000000 0.00000065 -0.00000212 0.00000000 0.19988819 1.03345695 -0.00000077 0.00000000 0.00000000 0.00000000 -0.00000303 -0.00000274 -0.00000001 1.77359873 3.49500818 -0.00000012 0.00000000 0.00000000 0.00000000 -0.00000304 0.00000124 -0.00000000 -1.03698068 -3.08844858 1.45560158 0.00000000 0.00000000 0.00000000 -0.00000366 0.00001810 0.00000684 -1.03698039 -3.08844828 -1.45560148 0.00000000 0.00000000 0.00000000 -0.00000365 0.00001810 -0.00000684 -34.37871096 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871096 e0 = -34.37871096 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871096 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02346863 -34.37871096 total_electronic_charge: 16.00000000 -4.02346051 -34.37871096 total_electronic_charge: 16.00000000 -4.02345885 -34.37871096 total_electronic_charge: 16.00000000 -4.02345826 -34.37871096 total_electronic_charge: 16.00000000 -4.02345827 -34.37871096 total_electronic_charge: 16.00000000 -4.02345780 -34.37871096 total_electronic_charge: 16.00000000 -4.02345782 -34.37871096 total_electronic_charge: 16.00000000 -4.02345760 -34.37871096 total_electronic_charge: 16.00000000 25.20417529 -40.94021737 3.92875845 -14.13648140 -8.43494593 2.92699679 20.21307554 0.00000000 -34.37871096 0.04446788 2.88323836 -0.00000347 0.00000000 0.00000000 0.00000000 -0.00000081 -0.00000085 -0.00000004 -0.03913434 -2.57588516 0.00000022 0.00000000 0.00000000 0.00000000 0.00000481 0.00000067 0.00000000 0.19988555 1.03345863 -0.00000079 0.00000000 0.00000000 0.00000000 -0.00000311 -0.00000004 -0.00000001 1.77359362 3.49500483 -0.00000012 0.00000000 0.00000000 0.00000000 0.00000295 0.00000346 -0.00000000 -1.03699062 -3.08840540 1.45559748 0.00000000 0.00000000 0.00000000 -0.00000583 0.00001682 0.00000984 -1.03699032 -3.08840509 -1.45559737 0.00000000 0.00000000 0.00000000 -0.00000583 0.00001682 -0.00000984 -34.37871096 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871096 e0 = -34.37871096 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871096 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02347829 -34.37871096 total_electronic_charge: 16.00000000 -4.02346941 -34.37871096 total_electronic_charge: 16.00000000 -4.02346758 -34.37871097 total_electronic_charge: 16.00000000 -4.02346693 -34.37871097 total_electronic_charge: 16.00000000 -4.02346694 -34.37871097 total_electronic_charge: 16.00000000 -4.02346643 -34.37871097 total_electronic_charge: 16.00000000 -4.02346645 -34.37871097 total_electronic_charge: 16.00000000 -4.02346620 -34.37871097 total_electronic_charge: 16.00000000 25.20420155 -40.94027312 3.92875596 -14.13644331 -8.43495204 2.92702750 20.21307554 0.00000000 -34.37871097 0.04447246 2.88324746 -0.00000357 0.00000000 0.00000000 0.00000000 -0.00000719 -0.00000647 -0.00000004 -0.03912749 -2.57589108 0.00000022 0.00000000 0.00000000 0.00000000 0.00000937 0.00000370 0.00000000 0.19988265 1.03346048 -0.00000081 0.00000000 0.00000000 0.00000000 -0.00000319 0.00000291 -0.00000001 1.77358799 3.49500115 -0.00000012 0.00000000 0.00000000 0.00000000 0.00000953 0.00000591 -0.00000000 -1.03700155 -3.08835790 1.45559296 0.00000000 0.00000000 0.00000000 -0.00000823 0.00001541 0.00001315 -1.03700124 -3.08835758 -1.45559285 0.00000000 0.00000000 0.00000000 -0.00000823 0.00001541 -0.00001315 -34.37871097 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871096 e0 = -34.37871097 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871096 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 4.64100000 total_electronic_charge: 16.00000000 -4.02348897 -34.37871096 total_electronic_charge: 16.00000000 -4.02347920 -34.37871097 total_electronic_charge: 16.00000000 -4.02347718 -34.37871097 total_electronic_charge: 16.00000000 -4.02347646 -34.37871097 total_electronic_charge: 16.00000000 -4.02347648 -34.37871097 total_electronic_charge: 16.00000000 -4.02347592 -34.37871097 total_electronic_charge: 16.00000000 -4.02347594 -34.37871097 total_electronic_charge: 16.00000000 -4.02347567 -34.37871097 total_electronic_charge: 16.00000000 25.20423042 -40.94033444 3.92875323 -14.13640143 -8.43495876 2.92706127 20.21307554 0.00000000 -34.37871097 0.04447750 2.88325747 -0.00000368 0.00000000 0.00000000 0.00000000 -0.00001421 -0.00001265 -0.00000004 -0.03911996 -2.57589760 0.00000023 0.00000000 0.00000000 0.00000000 0.00001439 0.00000704 0.00000000 0.19987945 1.03346251 -0.00000083 0.00000000 0.00000000 0.00000000 -0.00000328 0.00000617 -0.00000001 1.77358181 3.49499710 -0.00000013 0.00000000 0.00000000 0.00000000 0.00001676 0.00000861 -0.00000000 -1.03701357 -3.08830565 1.45558800 0.00000000 0.00000000 0.00000000 -0.00001086 0.00001386 0.00001679 -1.03701326 -3.08830532 -1.45558788 0.00000000 0.00000000 0.00000000 -0.00001086 0.00001386 -0.00001679 -34.37871097 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871096 e0 = -34.37871097 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871096 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 6.10510000 total_electronic_charge: 16.00000000 -4.02350071 -34.37871096 total_electronic_charge: 16.00000000 -4.02348996 -34.37871097 total_electronic_charge: 16.00000000 -4.02348774 -34.37871097 total_electronic_charge: 16.00000000 -4.02348696 -34.37871097 total_electronic_charge: 16.00000000 -4.02348698 -34.37871097 total_electronic_charge: 16.00000000 -4.02348636 -34.37871097 total_electronic_charge: 16.00000000 -4.02348638 -34.37871097 total_electronic_charge: 16.00000000 -4.02348608 -34.37871097 total_electronic_charge: 16.00000000 25.20426218 -40.94040188 3.92875023 -14.13635535 -8.43496615 2.92709841 20.21307554 0.00000000 -34.37871097 0.04448304 2.88326849 -0.00000380 0.00000000 0.00000000 0.00000000 -0.00002193 -0.00001945 -0.00000004 -0.03911168 -2.57590476 0.00000023 0.00000000 0.00000000 0.00000000 0.00001991 0.00001071 0.00000001 0.19987594 1.03346474 -0.00000085 0.00000000 0.00000000 0.00000000 -0.00000338 0.00000974 -0.00000001 1.77357500 3.49499264 -0.00000013 0.00000000 0.00000000 0.00000000 0.00002473 0.00001157 -0.00000000 -1.03702679 -3.08824818 1.45558254 0.00000000 0.00000000 0.00000000 -0.00001376 0.00001215 0.00002079 -1.03702647 -3.08824784 -1.45558242 0.00000000 0.00000000 0.00000000 -0.00001376 0.00001216 -0.00002079 -34.37871097 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871096 e0 = -34.37871097 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871096 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 3.44697529 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02347859 -34.37871091 total_electronic_charge: 16.00000000 -4.02349421 -34.37871097 total_electronic_charge: 16.00000000 -4.02348536 -34.37871097 total_electronic_charge: 16.00000000 -4.02348715 -34.37871097 total_electronic_charge: 16.00000000 -4.02348795 -34.37871097 total_electronic_charge: 16.00000000 -4.02348665 -34.37871097 total_electronic_charge: 16.00000000 -4.02348834 -34.37871097 total_electronic_charge: 16.00000000 -4.02348627 -34.37871097 total_electronic_charge: 16.00000000 25.20423247 -40.94034337 3.92875440 -14.13639463 -8.43495983 2.92706704 20.21307554 0.00000000 -34.37871097 0.04447415 2.88327496 -0.00000413 0.00000000 0.00000000 0.00000000 -0.00001528 -0.00001232 -0.00000005 -0.03907226 -2.57591092 0.00000026 0.00000000 0.00000000 0.00000000 0.00001425 0.00000987 0.00000000 0.19986429 1.03347975 -0.00000092 0.00000000 0.00000000 0.00000000 -0.00000231 0.00000536 -0.00000001 1.77358370 3.49499372 -0.00000014 0.00000000 0.00000000 0.00000000 0.00001760 0.00000925 -0.00000000 -1.03707169 -3.08810070 1.45559047 0.00000000 0.00000000 0.00000000 -0.00001172 0.00001253 0.00001699 -1.03707134 -3.08810034 -1.45559034 0.00000000 0.00000000 0.00000000 -0.00001172 0.00001253 -0.00001699 -34.37871097 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871097 e0 = -34.37871097 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871097 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02347933 -34.37871090 total_electronic_charge: 16.00000000 -4.02349588 -34.37871098 total_electronic_charge: 16.00000000 -4.02348649 -34.37871098 total_electronic_charge: 16.00000000 -4.02348822 -34.37871098 total_electronic_charge: 16.00000000 -4.02348929 -34.37871098 total_electronic_charge: 16.00000000 -4.02348765 -34.37871098 total_electronic_charge: 16.00000000 -4.02348966 -34.37871098 total_electronic_charge: 16.00000000 -4.02348716 -34.37871098 total_electronic_charge: 16.00000000 25.20420056 -40.94028036 3.92875936 -14.13643748 -8.43495305 2.92703248 20.21307554 0.00000000 -34.37871098 0.04446437 2.88328209 -0.00000449 0.00000000 0.00000000 0.00000000 -0.00000811 -0.00000500 -0.00000005 -0.03902889 -2.57591770 0.00000028 0.00000000 0.00000000 0.00000000 0.00000874 0.00000879 0.00000000 0.19985147 1.03349626 -0.00000100 0.00000000 0.00000000 0.00000000 -0.00000114 0.00000057 -0.00000001 1.77359328 3.49499491 -0.00000016 0.00000000 0.00000000 0.00000000 0.00000991 0.00000670 -0.00000000 -1.03712108 -3.08793849 1.45559919 0.00000000 0.00000000 0.00000000 -0.00000948 0.00001310 0.00001278 -1.03712070 -3.08793809 -1.45559905 0.00000000 0.00000000 0.00000000 -0.00000947 0.00001310 -0.00001278 -34.37871098 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871097 e0 = -34.37871098 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871097 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02347964 -34.37871089 total_electronic_charge: 16.00000000 -4.02349782 -34.37871098 total_electronic_charge: 16.00000000 -4.02348751 -34.37871099 total_electronic_charge: 16.00000000 -4.02348940 -34.37871099 total_electronic_charge: 16.00000000 -4.02349060 -34.37871099 total_electronic_charge: 16.00000000 -4.02348877 -34.37871099 total_electronic_charge: 16.00000000 -4.02349100 -34.37871099 total_electronic_charge: 16.00000000 -4.02348822 -34.37871099 total_electronic_charge: 16.00000000 25.20416546 -40.94021107 3.92876486 -14.13648465 -8.43494560 2.92699441 20.21307554 0.00000000 -34.37871099 0.04445361 2.88328992 -0.00000488 0.00000000 0.00000000 0.00000000 -0.00000026 0.00000305 -0.00000005 -0.03898120 -2.57592515 0.00000030 0.00000000 0.00000000 0.00000000 0.00000274 0.00000758 0.00000000 0.19983737 1.03351442 -0.00000108 0.00000000 0.00000000 0.00000000 0.00000015 -0.00000471 -0.00000001 1.77360381 3.49499621 -0.00000017 0.00000000 0.00000000 0.00000000 0.00000146 0.00000391 -0.00000000 -1.03717540 -3.08776004 1.45560879 0.00000000 0.00000000 0.00000000 -0.00000700 0.00001373 0.00000814 -1.03717499 -3.08775962 -1.45560863 0.00000000 0.00000000 0.00000000 -0.00000699 0.00001374 -0.00000814 -34.37871099 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871097 e0 = -34.37871099 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871097 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 4.64100000 total_electronic_charge: 16.00000000 -4.02347992 -34.37871087 total_electronic_charge: 16.00000000 -4.02349995 -34.37871099 total_electronic_charge: 16.00000000 -4.02348861 -34.37871099 total_electronic_charge: 16.00000000 -4.02349069 -34.37871099 total_electronic_charge: 16.00000000 -4.02349201 -34.37871099 total_electronic_charge: 16.00000000 -4.02349000 -34.37871099 total_electronic_charge: 16.00000000 -4.02349244 -34.37871099 total_electronic_charge: 16.00000000 -4.02348939 -34.37871099 total_electronic_charge: 16.00000000 25.20412681 -40.94013474 3.92877094 -14.13653660 -8.43493740 2.92695246 20.21307554 0.00000000 -34.37871099 0.04444177 2.88329854 -0.00000532 0.00000000 0.00000000 0.00000000 0.00000837 0.00001190 -0.00000006 -0.03892873 -2.57593334 0.00000033 0.00000000 0.00000000 0.00000000 -0.00000386 0.00000624 0.00000000 0.19982186 1.03353439 -0.00000117 0.00000000 0.00000000 0.00000000 0.00000156 -0.00001051 -0.00000001 1.77361540 3.49499765 -0.00000019 0.00000000 0.00000000 0.00000000 -0.00000783 0.00000083 -0.00000000 -1.03723516 -3.08756376 1.45561934 0.00000000 0.00000000 0.00000000 -0.00000426 0.00001444 0.00000304 -1.03723471 -3.08756330 -1.45561917 0.00000000 0.00000000 0.00000000 -0.00000426 0.00001444 -0.00000303 -34.37871099 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871097 e0 = -34.37871099 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871097 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 6.10510000 total_electronic_charge: 16.00000000 -4.02348019 -34.37871085 total_electronic_charge: 16.00000000 -4.02350228 -34.37871099 total_electronic_charge: 16.00000000 -4.02348980 -34.37871100 total_electronic_charge: 16.00000000 -4.02349209 -34.37871100 total_electronic_charge: 16.00000000 -4.02349354 -34.37871100 total_electronic_charge: 16.00000000 -4.02349133 -34.37871100 total_electronic_charge: 16.00000000 -4.02349402 -34.37871100 total_electronic_charge: 16.00000000 -4.02349066 -34.37871100 total_electronic_charge: 16.00000000 25.20408422 -40.94005063 3.92877763 -14.13659386 -8.43492836 2.92690624 20.21307554 0.00000000 -34.37871100 0.04442875 2.88330803 -0.00000579 0.00000000 0.00000000 0.00000000 0.00001785 0.00002164 -0.00000006 -0.03887101 -2.57594236 0.00000036 0.00000000 0.00000000 0.00000000 -0.00001114 0.00000475 -0.00000000 0.19980479 1.03355637 -0.00000127 0.00000000 0.00000000 0.00000000 0.00000311 -0.00001689 -0.00000001 1.77362814 3.49499923 -0.00000020 0.00000000 0.00000000 0.00000000 -0.00001805 -0.00000255 -0.00000000 -1.03730089 -3.08734785 1.45563095 0.00000000 0.00000000 0.00000000 -0.00000124 0.00001521 -0.00000259 -1.03730040 -3.08734735 -1.45563077 0.00000000 0.00000000 0.00000000 -0.00000123 0.00001522 0.00000260 -34.37871100 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871097 e0 = -34.37871100 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871097 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 7.71561000 total_electronic_charge: 16.00000000 -4.02348047 -34.37871083 total_electronic_charge: 16.00000000 -4.02350483 -34.37871099 total_electronic_charge: 16.00000000 -4.02349109 -34.37871100 total_electronic_charge: 16.00000000 -4.02349362 -34.37871100 total_electronic_charge: 16.00000000 -4.02349521 -34.37871100 total_electronic_charge: 16.00000000 -4.02349278 -34.37871100 total_electronic_charge: 16.00000000 -4.02349574 -34.37871100 total_electronic_charge: 16.00000000 -4.02349205 -34.37871100 total_electronic_charge: 16.00000000 25.20403727 -40.93995792 3.92878500 -14.13665696 -8.43491839 2.92685531 20.21307554 0.00000000 -34.37871100 0.04441443 2.88331846 -0.00000632 0.00000000 0.00000000 0.00000000 0.00002829 0.00003235 -0.00000007 -0.03880753 -2.57595228 0.00000040 0.00000000 0.00000000 0.00000000 -0.00001918 0.00000311 -0.00000000 0.19978603 1.03358054 -0.00000138 0.00000000 0.00000000 0.00000000 0.00000482 -0.00002391 -0.00000002 1.77364216 3.49500097 -0.00000022 0.00000000 0.00000000 0.00000000 -0.00002930 -0.00000627 -0.00000000 -1.03737320 -3.08711034 1.45564372 0.00000000 0.00000000 0.00000000 0.00000209 0.00001607 -0.00000880 -1.03737267 -3.08710980 -1.45564352 0.00000000 0.00000000 0.00000000 0.00000210 0.00001608 0.00000880 -34.37871100 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871097 e0 = -34.37871100 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871097 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 1.88110175 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02352169 -34.37871079 total_electronic_charge: 16.00000000 -4.02352711 -34.37871100 total_electronic_charge: 16.00000000 -4.02351278 -34.37871101 total_electronic_charge: 16.00000000 -4.02351229 -34.37871101 total_electronic_charge: 16.00000000 -4.02351521 -34.37871101 total_electronic_charge: 16.00000000 -4.02351075 -34.37871101 total_electronic_charge: 16.00000000 -4.02351453 -34.37871101 total_electronic_charge: 16.00000000 -4.02350984 -34.37871101 total_electronic_charge: 16.00000000 25.20404840 -40.93998398 3.92878498 -14.13663877 -8.43492165 2.92686966 20.21307554 0.00000000 -34.37871101 0.04442600 2.88336299 -0.00000700 0.00000000 0.00000000 0.00000000 0.00000969 0.00000689 -0.00000007 -0.03875255 -2.57596075 0.00000044 0.00000000 0.00000000 0.00000000 -0.00001654 0.00000769 0.00000001 0.19976892 1.03358485 -0.00000152 0.00000000 0.00000000 0.00000000 0.00000486 -0.00000753 -0.00000002 1.77362923 3.49499672 -0.00000024 0.00000000 0.00000000 0.00000000 -0.00001015 0.00000060 -0.00000000 -1.03745556 -3.08681686 1.45564984 0.00000000 0.00000000 0.00000000 -0.00000009 0.00001388 -0.00000804 -1.03745497 -3.08681626 -1.45564962 0.00000000 0.00000000 0.00000000 -0.00000008 0.00001389 0.00000804 -34.37871101 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871100 e0 = -34.37871101 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871101 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02354249 -34.37871075 total_electronic_charge: 16.00000000 -4.02354823 -34.37871100 total_electronic_charge: 16.00000000 -4.02353257 -34.37871102 total_electronic_charge: 16.00000000 -4.02353199 -34.37871102 total_electronic_charge: 16.00000000 -4.02353520 -34.37871102 total_electronic_charge: 16.00000000 -4.02353031 -34.37871102 total_electronic_charge: 16.00000000 -4.02353446 -34.37871102 total_electronic_charge: 16.00000000 -4.02352935 -34.37871102 total_electronic_charge: 16.00000000 25.20406102 -40.94001290 3.92878483 -14.13661873 -8.43492523 2.92688530 20.21307554 0.00000000 -34.37871102 0.04443872 2.88341197 -0.00000775 0.00000000 0.00000000 0.00000000 -0.00001027 -0.00001965 -0.00000008 -0.03869208 -2.57597007 0.00000048 0.00000000 0.00000000 0.00000000 -0.00001345 0.00001293 0.00000002 0.19975011 1.03358961 -0.00000168 0.00000000 0.00000000 0.00000000 0.00000493 0.00001049 -0.00000002 1.77361502 3.49499205 -0.00000027 0.00000000 0.00000000 0.00000000 0.00001059 0.00000813 -0.00000000 -1.03754616 -3.08649403 1.45565658 0.00000000 0.00000000 0.00000000 -0.00000244 0.00001157 -0.00000725 -1.03754550 -3.08649337 -1.45565632 0.00000000 0.00000000 0.00000000 -0.00000244 0.00001158 0.00000725 -34.37871102 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871100 e0 = -34.37871102 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871101 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02356501 -34.37871069 total_electronic_charge: 16.00000000 -4.02357149 -34.37871101 total_electronic_charge: 16.00000000 -4.02355424 -34.37871102 total_electronic_charge: 16.00000000 -4.02355363 -34.37871103 total_electronic_charge: 16.00000000 -4.02355715 -34.37871103 total_electronic_charge: 16.00000000 -4.02355179 -34.37871103 total_electronic_charge: 16.00000000 -4.02355635 -34.37871103 total_electronic_charge: 16.00000000 -4.02355073 -34.37871103 total_electronic_charge: 16.00000000 25.20407463 -40.94004424 3.92878467 -14.13659698 -8.43492911 2.92690230 20.21307554 0.00000000 -34.37871103 0.04445271 2.88346585 -0.00000858 0.00000000 0.00000000 0.00000000 -0.00003219 -0.00004878 -0.00000008 -0.03862556 -2.57598033 0.00000052 0.00000000 0.00000000 0.00000000 -0.00001009 0.00001869 0.00000002 0.19972941 1.03359483 -0.00000185 0.00000000 0.00000000 0.00000000 0.00000500 0.00003032 -0.00000002 1.77359938 3.49498692 -0.00000030 0.00000000 0.00000000 0.00000000 0.00003339 0.00001641 -0.00000000 -1.03764582 -3.08613892 1.45566398 0.00000000 0.00000000 0.00000000 -0.00000501 0.00000905 -0.00000641 -1.03764509 -3.08613818 -1.45566369 0.00000000 0.00000000 0.00000000 -0.00000501 0.00000905 0.00000640 -34.37871103 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871100 e0 = -34.37871103 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871101 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 2.30307319 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02366213 -34.37871009 total_electronic_charge: 16.00000000 -4.02361450 -34.37871098 total_electronic_charge: 16.00000000 -4.02359374 -34.37871103 total_electronic_charge: 16.00000000 -4.02359004 -34.37871103 total_electronic_charge: 16.00000000 -4.02359730 -34.37871104 total_electronic_charge: 16.00000000 -4.02358650 -34.37871104 total_electronic_charge: 16.00000000 -4.02359591 -34.37871104 total_electronic_charge: 16.00000000 -4.02358449 -34.37871104 total_electronic_charge: 16.00000000 25.20409519 -40.94009618 3.92878497 -14.13655960 -8.43493542 2.92693363 20.21307554 0.00000000 -34.37871104 0.04444715 2.88351962 -0.00001023 0.00000000 0.00000000 0.00000000 -0.00003665 -0.00005190 -0.00000009 -0.03850904 -2.57598115 0.00000064 0.00000000 0.00000000 0.00000000 -0.00000318 0.00002859 0.00000001 0.19969502 1.03363510 -0.00000220 0.00000000 0.00000000 0.00000000 0.00000787 0.00003398 -0.00000002 1.77360300 3.49499356 -0.00000036 0.00000000 0.00000000 0.00000000 0.00003656 0.00001794 -0.00000000 -1.03784052 -3.08545396 1.45567167 0.00000000 0.00000000 0.00000000 -0.00001110 0.00000329 -0.00000224 -1.03783965 -3.08545308 -1.45567132 0.00000000 0.00000000 0.00000000 -0.00001109 0.00000331 0.00000224 -34.37871104 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000001 CGIonicStepper: ec = -34.37871103 e0 = -34.37871104 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871103 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02371150 -34.37870990 total_electronic_charge: 16.00000000 -4.02365702 -34.37871098 total_electronic_charge: 16.00000000 -4.02363507 -34.37871103 total_electronic_charge: 16.00000000 -4.02363027 -34.37871104 total_electronic_charge: 16.00000000 -4.02363889 -34.37871104 total_electronic_charge: 16.00000000 -4.02362633 -34.37871105 total_electronic_charge: 16.00000000 -4.02363707 -34.37871105 total_electronic_charge: 16.00000000 -4.02362401 -34.37871105 total_electronic_charge: 16.00000000 25.20412037 -40.94015660 3.92878607 -14.13651802 -8.43494287 2.92696722 20.21307554 0.00000000 -34.37871105 0.04444104 2.88357877 -0.00001205 0.00000000 0.00000000 0.00000000 -0.00004154 -0.00005789 -0.00000011 -0.03838088 -2.57598206 0.00000076 0.00000000 0.00000000 0.00000000 0.00000578 0.00004006 0.00000001 0.19965718 1.03367939 -0.00000259 0.00000000 0.00000000 0.00000000 0.00001110 0.00003792 -0.00000003 1.77360699 3.49500086 -0.00000042 0.00000000 0.00000000 0.00000000 0.00004039 0.00001968 -0.00000000 -1.03805469 -3.08470050 1.45568013 0.00000000 0.00000000 0.00000000 -0.00001750 -0.00000249 0.00000189 -1.03805366 -3.08469948 -1.45567972 0.00000000 0.00000000 0.00000000 -0.00001748 -0.00000247 -0.00000189 -34.37871105 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871103 e0 = -34.37871105 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871103 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.47625935 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02369206 -34.37871068 total_electronic_charge: 16.00000000 -4.02362724 -34.37871102 total_electronic_charge: 16.00000000 -4.02363122 -34.37871105 total_electronic_charge: 16.00000000 -4.02362441 -34.37871105 total_electronic_charge: 16.00000000 -4.02362889 -34.37871105 total_electronic_charge: 16.00000000 -4.02362407 -34.37871105 total_electronic_charge: 16.00000000 -4.02362874 -34.37871105 total_electronic_charge: 16.00000000 -4.02362455 -34.37871105 total_electronic_charge: 16.00000000 25.20406141 -40.94004042 3.92879926 -14.13660046 -8.43493084 2.92690035 20.21307554 0.00000000 -34.37871105 0.04439685 2.88354649 -0.00001295 0.00000000 0.00000000 0.00000000 0.00000447 -0.00000034 -0.00000014 -0.03831960 -2.57594240 0.00000082 0.00000000 0.00000000 0.00000000 -0.00000001 0.00003163 0.00000001 0.19965191 1.03373648 -0.00000278 0.00000000 0.00000000 0.00000000 0.00001547 -0.00000203 -0.00000003 1.77364911 3.49502370 -0.00000045 0.00000000 0.00000000 0.00000000 -0.00000744 0.00000329 -0.00000000 -1.03816491 -3.08437677 1.45568568 0.00000000 0.00000000 0.00000000 -0.00001206 -0.00000022 -0.00000507 -1.03816380 -3.08437566 -1.45568524 0.00000000 0.00000000 0.00000000 -0.00001205 -0.00000020 0.00000508 -34.37871105 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000001 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871105 e0 = -34.37871105 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871105 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.02825389 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02364541 -34.37871102 total_electronic_charge: 16.00000000 -4.02362270 -34.37871105 total_electronic_charge: 16.00000000 -4.02362271 -34.37871106 total_electronic_charge: 16.00000000 -4.02362264 -34.37871106 total_electronic_charge: 16.00000000 -4.02362178 -34.37871106 total_electronic_charge: 16.00000000 -4.02362230 -34.37871106 total_electronic_charge: 16.00000000 -4.02362127 -34.37871106 total_electronic_charge: 16.00000000 -4.02362195 -34.37871106 total_electronic_charge: 16.00000000 25.20404689 -40.94001172 3.92880395 -14.13662192 -8.43492825 2.92688269 20.21307554 0.00000000 -34.37871106 0.04440007 2.88354524 -0.00001312 0.00000000 0.00000000 0.00000000 0.00000055 -0.00000249 -0.00000015 -0.03831788 -2.57590965 0.00000083 0.00000000 0.00000000 0.00000000 -0.00000748 0.00003059 0.00000001 0.19966723 1.03373607 -0.00000282 0.00000000 0.00000000 0.00000000 0.00001482 -0.00000183 -0.00000004 1.77364286 3.49502764 -0.00000045 0.00000000 0.00000000 0.00000000 -0.00000371 0.00000498 -0.00000001 -1.03818009 -3.08436784 1.45568077 0.00000000 0.00000000 0.00000000 -0.00000803 0.00000271 -0.00000826 -1.03817897 -3.08436671 -1.45568032 0.00000000 0.00000000 0.00000000 -0.00000801 0.00000272 0.00000827 -34.37871106 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871105 e0 = -34.37871106 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871105 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02364098 -34.37871102 total_electronic_charge: 16.00000000 -4.02361848 -34.37871105 total_electronic_charge: 16.00000000 -4.02361804 -34.37871106 total_electronic_charge: 16.00000000 -4.02361819 -34.37871106 total_electronic_charge: 16.00000000 -4.02361754 -34.37871106 total_electronic_charge: 16.00000000 -4.02361781 -34.37871106 total_electronic_charge: 16.00000000 -4.02361717 -34.37871106 total_electronic_charge: 16.00000000 -4.02361762 -34.37871106 total_electronic_charge: 16.00000000 25.20402793 -40.93997601 3.92880876 -14.13664697 -8.43492477 2.92686325 20.21307554 0.00000000 -34.37871106 0.04440361 2.88354386 -0.00001331 0.00000000 0.00000000 0.00000000 -0.00000265 -0.00000384 -0.00000016 -0.03831599 -2.57587362 0.00000084 0.00000000 0.00000000 0.00000000 -0.00001634 0.00002443 0.00000001 0.19968409 1.03373561 -0.00000287 0.00000000 0.00000000 0.00000000 0.00001419 -0.00000183 -0.00000004 1.77363598 3.49503197 -0.00000046 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000674 -0.00000001 -1.03819679 -3.08435801 1.45567536 0.00000000 0.00000000 0.00000000 -0.00000360 0.00000512 -0.00001154 -1.03819564 -3.08435687 -1.45567490 0.00000000 0.00000000 0.00000000 -0.00000359 0.00000513 0.00001155 -34.37871106 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871105 e0 = -34.37871106 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871106 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02363844 -34.37871101 total_electronic_charge: 16.00000000 -4.02361395 -34.37871106 total_electronic_charge: 16.00000000 -4.02361340 -34.37871106 total_electronic_charge: 16.00000000 -4.02361359 -34.37871106 total_electronic_charge: 16.00000000 -4.02361292 -34.37871106 total_electronic_charge: 16.00000000 -4.02361317 -34.37871106 total_electronic_charge: 16.00000000 -4.02361253 -34.37871106 total_electronic_charge: 16.00000000 -4.02361299 -34.37871106 total_electronic_charge: 16.00000000 25.20400647 -40.93993602 3.92881408 -14.13667472 -8.43492086 2.92684188 20.21307554 0.00000000 -34.37871106 0.04440750 2.88354234 -0.00001351 0.00000000 0.00000000 0.00000000 -0.00000619 -0.00000523 -0.00000016 -0.03831391 -2.57583399 0.00000086 0.00000000 0.00000000 0.00000000 -0.00002594 0.00001825 0.00000001 0.19970263 1.03373511 -0.00000291 0.00000000 0.00000000 0.00000000 0.00001350 -0.00000187 -0.00000004 1.77362842 3.49503674 -0.00000046 0.00000000 0.00000000 0.00000000 0.00000404 0.00000866 -0.00000001 -1.03821515 -3.08434721 1.45566942 0.00000000 0.00000000 0.00000000 0.00000125 0.00000773 -0.00001511 -1.03821399 -3.08434605 -1.45566895 0.00000000 0.00000000 0.00000000 0.00000126 0.00000774 0.00001511 -34.37871106 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871105 e0 = -34.37871106 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871106 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 4.64100000 total_electronic_charge: 16.00000000 -4.02363589 -34.37871100 total_electronic_charge: 16.00000000 -4.02360896 -34.37871106 total_electronic_charge: 16.00000000 -4.02360836 -34.37871106 total_electronic_charge: 16.00000000 -4.02360856 -34.37871106 total_electronic_charge: 16.00000000 -4.02360783 -34.37871106 total_electronic_charge: 16.00000000 -4.02360811 -34.37871106 total_electronic_charge: 16.00000000 -4.02360741 -34.37871106 total_electronic_charge: 16.00000000 -4.02360791 -34.37871106 total_electronic_charge: 16.00000000 25.20398283 -40.93989200 3.92881994 -14.13670526 -8.43491656 2.92681836 20.21307554 0.00000000 -34.37871106 0.04441179 2.88354067 -0.00001374 0.00000000 0.00000000 0.00000000 -0.00001007 -0.00000675 -0.00000016 -0.03831162 -2.57579040 0.00000087 0.00000000 0.00000000 0.00000000 -0.00003648 0.00001153 0.00000001 0.19972303 1.03373456 -0.00000297 0.00000000 0.00000000 0.00000000 0.00001274 -0.00000192 -0.00000004 1.77362009 3.49504198 -0.00000047 0.00000000 0.00000000 0.00000000 0.00000849 0.00001077 -0.00000001 -1.03823535 -3.08433532 1.45566287 0.00000000 0.00000000 0.00000000 0.00000659 0.00001059 -0.00001903 -1.03823417 -3.08433414 -1.45566240 0.00000000 0.00000000 0.00000000 0.00000660 0.00001061 0.00001903 -34.37871106 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871105 e0 = -34.37871106 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871106 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 1.47960777 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02370138 -34.37871092 total_electronic_charge: 16.00000000 -4.02360225 -34.37871105 total_electronic_charge: 16.00000000 -4.02362731 -34.37871106 total_electronic_charge: 16.00000000 -4.02361659 -34.37871106 total_electronic_charge: 16.00000000 -4.02361697 -34.37871106 total_electronic_charge: 16.00000000 -4.02361462 -34.37871106 total_electronic_charge: 16.00000000 -4.02361598 -34.37871106 total_electronic_charge: 16.00000000 -4.02361389 -34.37871106 total_electronic_charge: 16.00000000 25.20401697 -40.93996753 3.92881898 -14.13665416 -8.43492533 2.92686159 20.21307554 0.00000000 -34.37871106 0.04440648 2.88353207 -0.00001415 0.00000000 0.00000000 0.00000000 -0.00000261 -0.00000307 -0.00000017 -0.03834555 -2.57573042 0.00000090 0.00000000 0.00000000 0.00000000 -0.00002768 0.00001494 0.00000001 0.19975844 1.03373202 -0.00000306 0.00000000 0.00000000 0.00000000 0.00001150 -0.00000346 -0.00000004 1.77361933 3.49505857 -0.00000048 0.00000000 0.00000000 0.00000000 0.00000237 0.00000952 -0.00000001 -1.03825122 -3.08431151 1.45563658 0.00000000 0.00000000 0.00000000 0.00000227 0.00000861 -0.00000911 -1.03825000 -3.08431029 -1.45563609 0.00000000 0.00000000 0.00000000 0.00000229 0.00000862 0.00000912 -34.37871106 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871106 e0 = -34.37871106 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871106 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02371788 -34.37871089 total_electronic_charge: 16.00000000 -4.02360825 -34.37871105 total_electronic_charge: 16.00000000 -4.02363590 -34.37871107 total_electronic_charge: 16.00000000 -4.02362402 -34.37871107 total_electronic_charge: 16.00000000 -4.02362441 -34.37871107 total_electronic_charge: 16.00000000 -4.02362177 -34.37871107 total_electronic_charge: 16.00000000 -4.02362328 -34.37871107 total_electronic_charge: 16.00000000 -4.02362095 -34.37871107 total_electronic_charge: 16.00000000 25.20405544 -40.94005197 3.92881821 -14.13659753 -8.43493521 2.92690914 20.21307554 0.00000000 -34.37871107 0.04440064 2.88352260 -0.00001460 0.00000000 0.00000000 0.00000000 0.00000521 0.00000095 -0.00000017 -0.03838287 -2.57566444 0.00000093 0.00000000 0.00000000 0.00000000 -0.00001784 0.00001777 0.00000001 0.19979739 1.03372923 -0.00000317 0.00000000 0.00000000 0.00000000 0.00001011 -0.00000520 -0.00000004 1.77361849 3.49507683 -0.00000049 0.00000000 0.00000000 0.00000000 -0.00000425 0.00000817 -0.00000001 -1.03826867 -3.08428532 1.45560765 0.00000000 0.00000000 0.00000000 -0.00000239 0.00000644 0.00000166 -1.03826742 -3.08428406 -1.45560715 0.00000000 0.00000000 0.00000000 -0.00000238 0.00000646 -0.00000165 -34.37871107 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871106 e0 = -34.37871107 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871106 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02373531 -34.37871086 total_electronic_charge: 16.00000000 -4.02361473 -34.37871105 total_electronic_charge: 16.00000000 -4.02364513 -34.37871107 total_electronic_charge: 16.00000000 -4.02363206 -34.37871107 total_electronic_charge: 16.00000000 -4.02363248 -34.37871107 total_electronic_charge: 16.00000000 -4.02362958 -34.37871107 total_electronic_charge: 16.00000000 -4.02363123 -34.37871107 total_electronic_charge: 16.00000000 -4.02362867 -34.37871107 total_electronic_charge: 16.00000000 25.20409777 -40.94014487 3.92881735 -14.13653523 -8.43494610 2.92696144 20.21307554 0.00000000 -34.37871107 0.04439422 2.88351218 -0.00001510 0.00000000 0.00000000 0.00000000 0.00001379 0.00000537 -0.00000017 -0.03842392 -2.57559186 0.00000096 0.00000000 0.00000000 0.00000000 -0.00000701 0.00002087 0.00000001 0.19984024 1.03372616 -0.00000329 0.00000000 0.00000000 0.00000000 0.00000859 -0.00000710 -0.00000004 1.77361756 3.49509691 -0.00000051 0.00000000 0.00000000 0.00000000 -0.00001153 0.00000668 -0.00000001 -1.03828787 -3.08425651 1.45557583 0.00000000 0.00000000 0.00000000 -0.00000753 0.00000407 0.00001351 -1.03828658 -3.08425521 -1.45557531 0.00000000 0.00000000 0.00000000 -0.00000751 0.00000409 -0.00001350 -34.37871107 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871106 e0 = -34.37871107 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871106 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.54159493 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02367657 -34.37871096 total_electronic_charge: 16.00000000 -4.02362098 -34.37871106 total_electronic_charge: 16.00000000 -4.02363092 -34.37871107 total_electronic_charge: 16.00000000 -4.02362792 -34.37871107 total_electronic_charge: 16.00000000 -4.02362736 -34.37871107 total_electronic_charge: 16.00000000 -4.02362722 -34.37871107 total_electronic_charge: 16.00000000 -4.02362648 -34.37871107 total_electronic_charge: 16.00000000 -4.02362713 -34.37871107 total_electronic_charge: 16.00000000 25.20410082 -40.94014789 3.92881750 -14.13653446 -8.43494704 2.92696206 20.21307554 0.00000000 -34.37871107 0.04440514 2.88351289 -0.00001550 0.00000000 0.00000000 0.00000000 0.00000595 -0.00000195 -0.00000018 -0.03844930 -2.57553850 0.00000098 0.00000000 0.00000000 0.00000000 -0.00000883 0.00001615 0.00000001 0.19986800 1.03371768 -0.00000338 0.00000000 0.00000000 0.00000000 0.00000769 -0.00000237 -0.00000004 1.77360562 3.49511258 -0.00000052 0.00000000 0.00000000 0.00000000 -0.00000361 0.00000950 -0.00000001 -1.03830399 -3.08423955 1.45557509 0.00000000 0.00000000 0.00000000 -0.00000594 0.00000498 0.00001213 -1.03830266 -3.08423821 -1.45557456 0.00000000 0.00000000 0.00000000 -0.00000592 0.00000500 -0.00001213 -34.37871107 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871107 e0 = -34.37871107 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871107 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02367810 -34.37871094 total_electronic_charge: 16.00000000 -4.02361776 -34.37871106 total_electronic_charge: 16.00000000 -4.02362849 -34.37871107 total_electronic_charge: 16.00000000 -4.02362531 -34.37871107 total_electronic_charge: 16.00000000 -4.02362469 -34.37871107 total_electronic_charge: 16.00000000 -4.02362459 -34.37871107 total_electronic_charge: 16.00000000 -4.02362375 -34.37871107 total_electronic_charge: 16.00000000 -4.02362452 -34.37871107 total_electronic_charge: 16.00000000 25.20410292 -40.94014940 3.92881737 -14.13653417 -8.43494780 2.92696274 20.21307554 0.00000000 -34.37871107 0.04441714 2.88351367 -0.00001594 0.00000000 0.00000000 0.00000000 -0.00000206 -0.00000970 -0.00000019 -0.03847722 -2.57547980 0.00000101 0.00000000 0.00000000 0.00000000 -0.00001154 0.00001289 0.00000001 0.19989855 1.03370835 -0.00000348 0.00000000 0.00000000 0.00000000 0.00000675 0.00000283 -0.00000004 1.77359249 3.49512981 -0.00000053 0.00000000 0.00000000 0.00000000 0.00000495 0.00001260 -0.00000001 -1.03832173 -3.08422089 1.45557428 0.00000000 0.00000000 0.00000000 -0.00000433 0.00000600 0.00001080 -1.03832036 -3.08421951 -1.45557374 0.00000000 0.00000000 0.00000000 -0.00000431 0.00000602 -0.00001079 -34.37871107 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871107 e0 = -34.37871107 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871107 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02368054 -34.37871092 total_electronic_charge: 16.00000000 -4.02361423 -34.37871106 total_electronic_charge: 16.00000000 -4.02362602 -34.37871107 total_electronic_charge: 16.00000000 -4.02362253 -34.37871108 total_electronic_charge: 16.00000000 -4.02362186 -34.37871108 total_electronic_charge: 16.00000000 -4.02362175 -34.37871108 total_electronic_charge: 16.00000000 -4.02362082 -34.37871108 total_electronic_charge: 16.00000000 -4.02362169 -34.37871108 total_electronic_charge: 16.00000000 25.20410511 -40.94015094 3.92881726 -14.13653390 -8.43494861 2.92696349 20.21307554 0.00000000 -34.37871108 0.04443034 2.88351453 -0.00001642 0.00000000 0.00000000 0.00000000 -0.00001085 -0.00001822 -0.00000019 -0.03850794 -2.57541523 0.00000104 0.00000000 0.00000000 0.00000000 -0.00001454 0.00000928 0.00000001 0.19993214 1.03369810 -0.00000359 0.00000000 0.00000000 0.00000000 0.00000572 0.00000854 -0.00000004 1.77357804 3.49514877 -0.00000055 0.00000000 0.00000000 0.00000000 0.00001437 0.00001600 -0.00000001 -1.03834124 -3.08420037 1.45557339 0.00000000 0.00000000 0.00000000 -0.00000255 0.00000712 0.00000933 -1.03833983 -3.08419894 -1.45557283 0.00000000 0.00000000 0.00000000 -0.00000254 0.00000713 -0.00000933 -34.37871108 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871107 e0 = -34.37871108 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871107 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 4.64100000 total_electronic_charge: 16.00000000 -4.02368330 -34.37871089 total_electronic_charge: 16.00000000 -4.02361037 -34.37871106 total_electronic_charge: 16.00000000 -4.02362333 -34.37871108 total_electronic_charge: 16.00000000 -4.02361950 -34.37871108 total_electronic_charge: 16.00000000 -4.02361876 -34.37871108 total_electronic_charge: 16.00000000 -4.02361864 -34.37871108 total_electronic_charge: 16.00000000 -4.02361762 -34.37871108 total_electronic_charge: 16.00000000 -4.02361857 -34.37871108 total_electronic_charge: 16.00000000 25.20410752 -40.94015263 3.92881713 -14.13653360 -8.43494950 2.92696431 20.21307554 0.00000000 -34.37871108 0.04444487 2.88351548 -0.00001695 0.00000000 0.00000000 0.00000000 -0.00002051 -0.00002759 -0.00000020 -0.03854172 -2.57534421 0.00000107 0.00000000 0.00000000 0.00000000 -0.00001785 0.00000530 0.00000001 0.19996910 1.03368681 -0.00000371 0.00000000 0.00000000 0.00000000 0.00000458 0.00001483 -0.00000005 1.77356215 3.49516962 -0.00000057 0.00000000 0.00000000 0.00000000 0.00002473 0.00001975 -0.00000001 -1.03836270 -3.08417779 1.45557241 0.00000000 0.00000000 0.00000000 -0.00000061 0.00000834 0.00000772 -1.03836124 -3.08417631 -1.45557183 0.00000000 0.00000000 0.00000000 -0.00000059 0.00000836 -0.00000772 -34.37871108 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871107 e0 = -34.37871108 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871107 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 2.08303089 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02372362 -34.37871051 total_electronic_charge: 16.00000000 -4.02358496 -34.37871103 total_electronic_charge: 16.00000000 -4.02361701 -34.37871108 total_electronic_charge: 16.00000000 -4.02360843 -34.37871108 total_electronic_charge: 16.00000000 -4.02360785 -34.37871108 total_electronic_charge: 16.00000000 -4.02360744 -34.37871108 total_electronic_charge: 16.00000000 -4.02360695 -34.37871108 total_electronic_charge: 16.00000000 -4.02360698 -34.37871108 total_electronic_charge: 16.00000000 25.20409991 -40.94012667 3.92881566 -14.13655241 -8.43494758 2.92695003 20.21307554 0.00000000 -34.37871108 0.04444709 2.88348938 -0.00001798 0.00000000 0.00000000 0.00000000 -0.00000877 -0.00001263 -0.00000020 -0.03861243 -2.57522776 0.00000113 0.00000000 0.00000000 0.00000000 -0.00001856 -0.00000014 0.00000001 0.20003151 1.03368398 -0.00000395 0.00000000 0.00000000 0.00000000 0.00000470 0.00000642 -0.00000005 1.77356201 3.49522201 -0.00000060 0.00000000 0.00000000 0.00000000 0.00001302 0.00001535 -0.00000001 -1.03839689 -3.08413411 1.45557859 0.00000000 0.00000000 0.00000000 0.00000070 0.00000922 0.00000535 -1.03839535 -3.08413254 -1.45557799 0.00000000 0.00000000 0.00000000 0.00000072 0.00000924 -0.00000534 -34.37871108 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871108 e0 = -34.37871108 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871108 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02372351 -34.37871040 total_electronic_charge: 16.00000000 -4.02357050 -34.37871102 total_electronic_charge: 16.00000000 -4.02360582 -34.37871108 total_electronic_charge: 16.00000000 -4.02359634 -34.37871108 total_electronic_charge: 16.00000000 -4.02359568 -34.37871109 total_electronic_charge: 16.00000000 -4.02359526 -34.37871109 total_electronic_charge: 16.00000000 -4.02359467 -34.37871109 total_electronic_charge: 16.00000000 -4.02359475 -34.37871109 total_electronic_charge: 16.00000000 25.20409219 -40.94009935 3.92881452 -14.13657282 -8.43494562 2.92693430 20.21307554 0.00000000 -34.37871109 0.04444954 2.88346066 -0.00001911 0.00000000 0.00000000 0.00000000 0.00000342 0.00000321 -0.00000021 -0.03869022 -2.57509966 0.00000120 0.00000000 0.00000000 0.00000000 -0.00002002 -0.00000558 0.00000001 0.20010017 1.03368086 -0.00000421 0.00000000 0.00000000 0.00000000 0.00000475 -0.00000275 -0.00000005 1.77356186 3.49527963 -0.00000064 0.00000000 0.00000000 0.00000000 0.00000030 0.00001053 -0.00000001 -1.03843450 -3.08408607 1.45558540 0.00000000 0.00000000 0.00000000 0.00000208 0.00001028 0.00000274 -1.03843287 -3.08408440 -1.45558476 0.00000000 0.00000000 0.00000000 0.00000209 0.00001030 -0.00000273 -34.37871109 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871108 e0 = -34.37871109 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871108 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.08368454 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02361645 -34.37871107 total_electronic_charge: 16.00000000 -4.02359085 -34.37871108 total_electronic_charge: 16.00000000 -4.02360229 -34.37871109 total_electronic_charge: 16.00000000 -4.02359849 -34.37871109 total_electronic_charge: 16.00000000 -4.02359877 -34.37871109 total_electronic_charge: 16.00000000 -4.02359795 -34.37871109 total_electronic_charge: 16.00000000 -4.02359850 -34.37871109 total_electronic_charge: 16.00000000 -4.02359785 -34.37871109 total_electronic_charge: 16.00000000 25.20411792 -40.94014756 3.92880934 -14.13654001 -8.43495078 2.92696040 20.21307554 0.00000000 -34.37871109 0.04445315 2.88346168 -0.00001941 0.00000000 0.00000000 0.00000000 0.00000335 0.00000086 -0.00000023 -0.03871616 -2.57509550 0.00000122 0.00000000 0.00000000 0.00000000 -0.00001317 0.00000194 0.00000002 0.20011015 1.03367787 -0.00000428 0.00000000 0.00000000 0.00000000 0.00000479 -0.00000069 -0.00000005 1.77356215 3.49529455 -0.00000065 0.00000000 0.00000000 0.00000000 -0.00000015 0.00000994 -0.00000001 -1.03843529 -3.08407214 1.45558865 0.00000000 0.00000000 0.00000000 -0.00000260 0.00000831 0.00000655 -1.03843363 -3.08407043 -1.45558801 0.00000000 0.00000000 0.00000000 -0.00000258 0.00000833 -0.00000655 -34.37871109 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871109 e0 = -34.37871109 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871109 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02362187 -34.37871106 total_electronic_charge: 16.00000000 -4.02359380 -34.37871109 total_electronic_charge: 16.00000000 -4.02360620 -34.37871109 total_electronic_charge: 16.00000000 -4.02360232 -34.37871109 total_electronic_charge: 16.00000000 -4.02360238 -34.37871109 total_electronic_charge: 16.00000000 -4.02360196 -34.37871109 total_electronic_charge: 16.00000000 -4.02360211 -34.37871109 total_electronic_charge: 16.00000000 -4.02360184 -34.37871109 total_electronic_charge: 16.00000000 25.20414643 -40.94020039 3.92880317 -14.13650381 -8.43495648 2.92698910 20.21307554 0.00000000 -34.37871109 0.04445712 2.88346281 -0.00001973 0.00000000 0.00000000 0.00000000 0.00000392 -0.00000080 -0.00000024 -0.03874468 -2.57509091 0.00000124 0.00000000 0.00000000 0.00000000 -0.00000277 0.00000683 0.00000002 0.20012113 1.03367458 -0.00000436 0.00000000 0.00000000 0.00000000 0.00000490 0.00000164 -0.00000005 1.77356247 3.49531096 -0.00000066 0.00000000 0.00000000 0.00000000 -0.00000088 0.00000922 -0.00000001 -1.03843615 -3.08405681 1.45559223 0.00000000 0.00000000 0.00000000 -0.00000752 0.00000582 0.00001074 -1.03843446 -3.08405508 -1.45559158 0.00000000 0.00000000 0.00000000 -0.00000750 0.00000584 -0.00001074 -34.37871109 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871109 e0 = -34.37871109 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871109 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02362841 -34.37871106 total_electronic_charge: 16.00000000 -4.02359730 -34.37871109 total_electronic_charge: 16.00000000 -4.02361101 -34.37871109 total_electronic_charge: 16.00000000 -4.02360674 -34.37871109 total_electronic_charge: 16.00000000 -4.02360678 -34.37871109 total_electronic_charge: 16.00000000 -4.02360637 -34.37871109 total_electronic_charge: 16.00000000 -4.02360648 -34.37871109 total_electronic_charge: 16.00000000 -4.02360624 -34.37871109 total_electronic_charge: 16.00000000 25.20417831 -40.94025913 3.92879639 -14.13646381 -8.43496283 2.92702068 20.21307554 0.00000000 -34.37871109 0.04446148 2.88346405 -0.00002009 0.00000000 0.00000000 0.00000000 0.00000452 -0.00000262 -0.00000024 -0.03877607 -2.57508588 0.00000126 0.00000000 0.00000000 0.00000000 0.00000832 0.00001230 0.00000002 0.20013320 1.03367096 -0.00000444 0.00000000 0.00000000 0.00000000 0.00000502 0.00000421 -0.00000005 1.77356282 3.49532901 -0.00000068 0.00000000 0.00000000 0.00000000 -0.00000170 0.00000842 -0.00000001 -1.03843710 -3.08403994 1.45559617 0.00000000 0.00000000 0.00000000 -0.00001290 0.00000307 0.00001532 -1.03843538 -3.08403818 -1.45559551 0.00000000 0.00000000 0.00000000 -0.00001288 0.00000309 -0.00001531 -34.37871109 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871109 e0 = -34.37871109 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871109 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 1.46817790 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02360836 -34.37871105 total_electronic_charge: 16.00000000 -4.02359318 -34.37871109 total_electronic_charge: 16.00000000 -4.02360110 -34.37871109 total_electronic_charge: 16.00000000 -4.02359982 -34.37871109 total_electronic_charge: 16.00000000 -4.02359986 -34.37871109 total_electronic_charge: 16.00000000 -4.02360014 -34.37871109 total_electronic_charge: 16.00000000 -4.02359978 -34.37871109 total_electronic_charge: 16.00000000 -4.02360020 -34.37871109 total_electronic_charge: 16.00000000 25.20417244 -40.94023514 3.92879267 -14.13648078 -8.43496028 2.92700552 20.21307554 0.00000000 -34.37871109 0.04447131 2.88346294 -0.00002076 0.00000000 0.00000000 0.00000000 0.00000356 -0.00000164 -0.00000024 -0.03880582 -2.57506746 0.00000130 0.00000000 0.00000000 0.00000000 0.00000840 0.00001108 0.00000001 0.20015287 1.03367078 -0.00000459 0.00000000 0.00000000 0.00000000 0.00000573 0.00000438 -0.00000005 1.77356155 3.49535933 -0.00000070 0.00000000 0.00000000 0.00000000 -0.00000179 0.00000741 -0.00000001 -1.03845115 -3.08401641 1.45561626 0.00000000 0.00000000 0.00000000 -0.00001246 0.00000324 0.00001072 -1.03844938 -3.08401459 -1.45561559 0.00000000 0.00000000 0.00000000 -0.00001244 0.00000326 -0.00001071 -34.37871109 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871109 e0 = -34.37871109 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871109 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 2.10000000 total_electronic_charge: 16.00000000 -4.02360198 -34.37871104 total_electronic_charge: 16.00000000 -4.02358583 -34.37871109 total_electronic_charge: 16.00000000 -4.02359450 -34.37871109 total_electronic_charge: 16.00000000 -4.02359314 -34.37871109 total_electronic_charge: 16.00000000 -4.02359322 -34.37871109 total_electronic_charge: 16.00000000 -4.02359352 -34.37871109 total_electronic_charge: 16.00000000 -4.02359315 -34.37871109 total_electronic_charge: 16.00000000 -4.02359361 -34.37871109 total_electronic_charge: 16.00000000 25.20416474 -40.94020734 3.92878870 -14.13649993 -8.43495725 2.92698884 20.21307554 0.00000000 -34.37871109 0.04448211 2.88346171 -0.00002150 0.00000000 0.00000000 0.00000000 0.00000264 -0.00000062 -0.00000025 -0.03883855 -2.57504720 0.00000135 0.00000000 0.00000000 0.00000000 0.00000818 0.00001026 0.00000001 0.20017451 1.03367059 -0.00000476 0.00000000 0.00000000 0.00000000 0.00000651 0.00000458 -0.00000006 1.77356014 3.49539269 -0.00000073 0.00000000 0.00000000 0.00000000 -0.00000187 0.00000632 -0.00000001 -1.03846661 -3.08399053 1.45563837 0.00000000 0.00000000 0.00000000 -0.00001211 0.00000343 0.00000580 -1.03846477 -3.08398864 -1.45563767 0.00000000 0.00000000 0.00000000 -0.00001209 0.00000345 -0.00000579 -34.37871109 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871109 e0 = -34.37871109 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871109 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 3.31000000 total_electronic_charge: 16.00000000 -4.02359557 -34.37871103 total_electronic_charge: 16.00000000 -4.02357781 -34.37871109 total_electronic_charge: 16.00000000 -4.02358737 -34.37871109 total_electronic_charge: 16.00000000 -4.02358586 -34.37871109 total_electronic_charge: 16.00000000 -4.02358595 -34.37871109 total_electronic_charge: 16.00000000 -4.02358628 -34.37871109 total_electronic_charge: 16.00000000 -4.02358588 -34.37871109 total_electronic_charge: 16.00000000 -4.02358638 -34.37871109 total_electronic_charge: 16.00000000 25.20415622 -40.94017676 3.92878437 -14.13652100 -8.43495391 2.92697050 20.21307554 0.00000000 -34.37871109 0.04449399 2.88346037 -0.00002231 0.00000000 0.00000000 0.00000000 0.00000162 0.00000049 -0.00000026 -0.03887455 -2.57502492 0.00000140 0.00000000 0.00000000 0.00000000 0.00000788 0.00000939 0.00000001 0.20019832 1.03367037 -0.00000495 0.00000000 0.00000000 0.00000000 0.00000738 0.00000479 -0.00000006 1.77355860 3.49542939 -0.00000076 0.00000000 0.00000000 0.00000000 -0.00000195 0.00000512 -0.00000001 -1.03848361 -3.08396205 1.45566269 0.00000000 0.00000000 0.00000000 -0.00001173 0.00000365 0.00000040 -1.03848171 -3.08396010 -1.45566197 0.00000000 0.00000000 0.00000000 -0.00001171 0.00000367 -0.00000038 -34.37871109 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871109 e0 = -34.37871109 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871109 CGIonicStepper: wolfe1/wolfe2 = 1/0 CGIonicStepper: alpha = 4.64100000 total_electronic_charge: 16.00000000 -4.02358854 -34.37871102 total_electronic_charge: 16.00000000 -4.02356900 -34.37871109 total_electronic_charge: 16.00000000 -4.02357951 -34.37871109 total_electronic_charge: 16.00000000 -4.02357785 -34.37871109 total_electronic_charge: 16.00000000 -4.02357795 -34.37871109 total_electronic_charge: 16.00000000 -4.02357831 -34.37871109 total_electronic_charge: 16.00000000 -4.02357788 -34.37871109 total_electronic_charge: 16.00000000 -4.02357842 -34.37871109 total_electronic_charge: 16.00000000 25.20414685 -40.94014313 3.92877961 -14.13654418 -8.43495024 2.92695031 20.21307554 0.00000000 -34.37871109 0.04450707 2.88345889 -0.00002320 0.00000000 0.00000000 0.00000000 0.00000050 0.00000172 -0.00000027 -0.03891416 -2.57500041 0.00000145 0.00000000 0.00000000 0.00000000 0.00000753 0.00000844 0.00000001 0.20022450 1.03367014 -0.00000516 0.00000000 0.00000000 0.00000000 0.00000833 0.00000503 -0.00000006 1.77355690 3.49546975 -0.00000079 0.00000000 0.00000000 0.00000000 -0.00000204 0.00000380 -0.00000001 -1.03850231 -3.08393073 1.45568943 0.00000000 0.00000000 0.00000000 -0.00001132 0.00000389 -0.00000555 -1.03850033 -3.08392870 -1.45568869 0.00000000 0.00000000 0.00000000 -0.00001129 0.00000391 0.00000557 -34.37871109 0.00000000 0.00000000 CGIonicStepper: fpc = -0.00000000 CGIonicStepper: fp0 = -0.00000000 CGIonicStepper: ec = -34.37871109 e0 = -34.37871109 CGIonicStepper: ec_ + fpc_ * sigma1_ * alpha_ =-34.37871109 CGIonicStepper: wolfe1/wolfe2 = 1/1 CGIonicStepper: beta = 0.15552528 CGIonicStepper: alpha = 1.00000000 total_electronic_charge: 16.00000000 -4.02357582 -34.37871109 total_electronic_charge: 16.00000000 -4.02357689 -34.37871109 total_electronic_charge: 16.00000000 -4.02357452 -34.37871109 total_electronic_charge: 16.00000000 -4.02357584 -34.37871109 total_electronic_charge: 16.00000000 -4.02357535 -34.37871109 total_electronic_charge: 16.00000000 -4.02357592 -34.37871109 total_electronic_charge: 16.00000000 -4.02357544 -34.37871109 total_electronic_charge: 16.00000000 -4.02357586 -34.37871109 total_electronic_charge: 16.00000000 [qbox] save relax4.xml SampleWriter: write time: 4.896 s SampleWriter: file size: 471682729 SampleWriter: aggregate write rate: 91.87 MB/s [qbox] [qbox] distance O2 O3 distance O2-O3: 5.459 (a.u.) / 2.889 (Ang) [qbox] distance H1 O2 distance H1-O2: 1.856 (a.u.) / 0.982 (Ang) [qbox] distance H4 O2 distance H4-O2: 1.834 (a.u.) / 0.971 (Ang) [qbox] [qbox] distance H5 O3 distance H5-O3: 1.838 (a.u.) / 0.972 (Ang) [qbox] distance H6 O3 distance H6-O3: 1.838 (a.u.) / 0.972 (Ang) [qbox] [qbox] angle H1 O2 H4 angle H1-O2-H4: 104.680 (deg) [qbox] angle H1 O3 H6 angle H1-O3-H6: 108.198 (deg) [qbox] angle H1 O3 H5 angle H1-O3-H5: 108.198 (deg) [qbox] angle O2 H1 O3 angle O2-H1-O3: 171.396 (deg) [qbox] angle H5 O3 H6 angle H5-O3-H6: 104.767 (deg) [qbox] [qbox] # comparison with geometry from http://cccbdb.nist.gov [qbox] # PBEPBEultrafine/aug-cc-pVTZ [qbox] # point group Cs [qbox] # [qbox] #distance O2 O3 2.8955 [qbox] #distance H1 O2 0.9807 [qbox] #distance H4 O2 0.9692 [qbox] # [qbox] #distance H5 O3 0.9711 [qbox] #distance H6 O3 0.9711 [qbox] # [qbox] #angle H1 O2 H4 104.563 [qbox] #angle H1 O3 H6 107.343 [qbox] #angle H1 O3 H5 107.343 [qbox] #angle O2 H1 O3 170.894 [qbox] #angle H5 O3 H6 104.600 [qbox] [qbox] End of command stream 15299.171 2009-09-28T03:35:41Z