mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-28 14:15:19 -04:00
30 lines
6.1 KiB
Text
30 lines
6.1 KiB
Text
Version 4
|
|
Energy -7.8028963840
|
|
Step 425
|
|
Parametrization EQUIVARIANT
|
|
Nkinds 2
|
|
Kind 1 O 8
|
|
NParams 1 52
|
|
PrimBasis 1 13 DZVP-MOLOPT-GTH
|
|
PaoBasis 1 4
|
|
NPaoPotentials 1 0
|
|
Kind 2 H 1
|
|
NParams 2 20
|
|
PrimBasis 2 5 DZVP-MOLOPT-GTH
|
|
PaoBasis 2 4
|
|
NPaoPotentials 2 0
|
|
Cell 8.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.0000000000000000
|
|
Natoms 6
|
|
Atom 1 O 2.5270000000000006 4.1864999999999997 4.3500000000000005
|
|
Atom 2 H 2.0350000000000001 4.7115000000000009 3.7100000000000004
|
|
Atom 3 H 2.1940000000000000 3.2885000000000004 4.2560000000000002
|
|
Atom 4 O 5.4400000000000004 4.2344999999999997 3.6349999999999998
|
|
Atom 5 H 5.9649999999999999 4.5744999999999996 4.3650000000000002
|
|
Atom 6 H 4.5220000000000002 4.2535000000000007 3.9470000000000001
|
|
Xblock 1 -0.97219572019049405 0.16334145598298072 5.3085713440749652E-002 0.10403752898882876 0.11584659160824060 -7.9301818328872190E-003 -1.5410686264041957E-002 -1.8492276778365915E-002 -2.5342783894250114E-003 4.5102651891888151E-003 4.1411341209456999E-003 -1.0566868220105344E-002 6.2498219102537639E-003 2.3472086470191186E-004 -1.1121087087946725E-005 0.92525105902053273 -0.35449227843300407 -0.10286389296824518 6.6125760590242194E-002 -2.5215356181470038E-002 -7.2477037271285513E-003 -2.8805916640161848E-002 -2.3896643464416154E-002 1.9609923155419231E-002 1.4924492853919646E-002 1.8106821865490712E-002 0.16119977350577630 7.6544516487885988E-002 0.30621068416288677 0.59505620971826734 0.70362928481461118 4.8284458300974498E-002 9.2876243015067611E-002 0.11235870570968362 -1.2916016019097231E-002 -7.5092802140602679E-003 -1.5689336249998843E-003 -3.0136191631121897E-002 -3.8561896986622187E-003 -3.9767642830737440E-003 1.9131247695298144E-003 -0.19043986328178980 -0.69063968602730585 0.66702152075022791 -3.9471751509644146E-002 -0.14308952806313241 0.13796320026960923 -2.6760919619490727E-003 9.5911623766590428E-003 2.0328978650105391E-002 -1.8868433005201973E-004 -1.3418378184515967E-002
|
|
Xblock 2 0.88301186334478610 0.45858285192934001 -6.9292200255783420E-002 5.4665627876413728E-002 3.9323694954076616E-002 -0.12313872312742918 0.47561698021895482 0.59206325043736885 -0.51660010721798288 -0.37467709246612074 -9.7753956676590148E-002 0.16705057309484650 0.62991018854615599 0.30273561616771560 0.68834548506093696 -3.2416256183331112E-002 6.0103059409002998E-002 0.28227603300475479 0.74941310410254691 -0.59498091180555457
|
|
Xblock 3 -0.88321878793377229 -0.45817005144709744 -9.4014801632015643E-002 7.9733003416048165E-003 -2.1118079208337505E-002 0.12069443763019999 -0.47216689262402184 0.84509711016343125 -3.4077630261589345E-002 0.21522596950825479 -9.8263713501084649E-002 0.16851585867923108 -0.12460817861752686 0.59172975798233352 0.77200549985511580 -3.0812976204735713E-002 5.7344911859215600E-002 0.17543745795742788 0.79038237961264168 -0.58330568092670887
|
|
Xblock 4 -0.97155934468935978 0.16687517496968285 -5.1077108655797301E-002 -0.14723152083065796 5.2373786610739007E-002 7.9956889487979160E-003 2.3687925690928376E-002 -1.0657708249332962E-002 -3.2898481892559063E-003 -7.6886317241332824E-003 -3.4792165945211713E-003 -1.8309478489571844E-003 -1.0025118343278560E-002 6.9139689455150841E-003 1.1326436440232950E-002 -0.21023593098238513 -0.27742671846974493 -0.93226812661061309 -1.5582185526685893E-002 -1.7805192276814628E-002 -7.9349963948795343E-002 -1.1380467113966777E-002 -1.3874661043664097E-002 -2.0507249201791346E-002 -3.7338327249906933E-002 1.6834051502464621E-002 -0.15872854681481097 -7.0263473018857131E-002 0.29759729726821565 0.86400577871127027 -0.32665602633702051 4.8143888833398887E-002 0.14225023091062589 -6.1330150907657872E-002 -2.5726875774003161E-003 1.9638881001844480E-002 2.2818365435105636E-002 -1.3357177821429174E-002 7.9415262716628025E-003 -3.0240004605119073E-005 -9.2470540726806796E-005 -0.90754117486117702 0.35049397258257026 0.10035936160943225 -0.19164051193710518 7.3968432215091556E-002 2.1192234962159599E-002 8.3101753947402348E-003 -1.9464303177492231E-002 1.5005625299107612E-002 -4.1192281105380442E-004 6.9945130302283545E-003
|
|
Xblock 5 0.88243976900743171 0.46045049804512439 -2.9562869236820971E-002 -5.7229663220037502E-002 -6.6980092692184634E-002 0.11655061088681479 -0.45458128824469879 -0.28939163546582264 -0.57530242703947776 -0.60362017642861199 -9.1310651661635461E-002 0.16261915019816123 -0.17242836689907981 -0.65205658436563829 0.71417736194734749 2.1452320246014792E-003 -4.3910582687340044E-003 0.92762242312444010 -0.35872433987395558 -0.10396778535276149
|
|
Xblock 6 -0.88730378100476437 -0.45302566667134014 -6.0684066340663664E-003 7.7833688434071529E-003 -8.2319682399070837E-002 -3.5882846691836966E-002 -0.17773219927781272 5.7340877488743468E-002 -0.13206079892228445 0.97251724748914159 0.14429918109724846 -0.26828204648464404 0.34947359057027427 0.88147127762860200 8.7079074712687082E-002 -6.7615486102373993E-004 1.5986990840324965E-003 -0.92805202359323302 0.35832466374049732 0.10158553346294738
|
|
THE_END
|