Commit 7a272fca authored by Lauri Himanen's avatar Lauri Himanen
Browse files

Fixed issue in variable resolution in input files. The regular expression that...

Fixed issue in variable resolution in input files. The regular expression that was used for matching variables was not correct.
parent 2a1f6303
......@@ -630,7 +630,7 @@ class CP2KInputParser(AbstractBaseParser):
input_set_removed.append(line)
# Place the variables
variable_pattern = r"\@\{(\w+)\}|@(\w+)"
variable_pattern = r"\$\{(\w+)\}|\$(\w+)"
compiled = re.compile(variable_pattern)
reserved = ("include", "set", "if", "endif")
input_variables_replaced = []
......
This diff is collapsed.
This diff is collapsed.
This diff is collapsed.
# Version information for this restart file
# current date 2017-05-20 05:57:02.225
# current working dir /wrk/jagermar/DONOTREMOVE/critcat/moss/cp2k/single_tri-hex/MoS2_type2H_clustertypen6cut0s0_pristine_Hn1_cnstr_ver3_MJ20170509/n9_cut1_s50
# Program compiled at Thu Nov 3 13:22:03 EET 2016
# Program compiled on taito-login3.csc.fi
# Program compiled for taito_gcc_xsmm
# Source code revision number svn:17462
&GLOBAL
PREFERRED_FFT_LIBRARY FFTSG
EXTENDED_FFT_LENGTHS T
PRINT_LEVEL LOW
PROJECT_NAME gopt
RUN_TYPE GEO_OPT
&END GLOBAL
&MOTION
&GEO_OPT
TYPE MINIMIZATION
OPTIMIZER BFGS
MAX_ITER 240
STEP_START_VAL 58
&END GEO_OPT
&MD
ENSEMBLE REFTRAJ
STEPS 100
&REFTRAJ
TRAJ_FILE_NAME n9_cut1_s50.xyz
FIRST_SNAPSHOT 1
EVAL_ENERGY_FORCES T
&END REFTRAJ
&END MD
&END MOTION
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME ./BASIS_SET
POTENTIAL_FILE_NAME ./POTENTIAL
UKS T
&SCF
MAX_ITER_LUMO 10000
EPS_LUMO 9.9999999999999995E-07
MAX_SCF 2000
EPS_SCF 9.9999999999999995E-07
CHOLESKY INVERSE_DBCSR
SCF_GUESS RESTART
ADDED_MOS 500
&DIAGONALIZATION T
ALGORITHM STANDARD
&END DIAGONALIZATION
&SMEAR T
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE 2.5000000000000000E+02
&END SMEAR
&MIXING T
METHOD BROYDEN_MIXING
ALPHA 1.0000000000000001E-01
BETA 1.5000000000000000E+00
NBUFFER 8
&END MIXING
&PRINT
&RESTART ON
ADD_LAST NUMERIC
COMMON_ITERATION_LEVELS 1
BACKUP_COPIES 0
&EACH
MD 1
&END EACH
&END RESTART
&RESTART_HISTORY OFF
&END RESTART_HISTORY
&END PRINT
&END SCF
&QS
EPS_DEFAULT 9.9999999999999998E-13
MAP_CONSISTENT T
EXTRAPOLATION ASPC
EXTRAPOLATION_ORDER 4
METHOD GPW
&END QS
&MGRID
NGRIDS 5
CUTOFF 5.5000000000000000E+02
REL_CUTOFF 6.0000000000000000E+01
&END MGRID
&XC
DENSITY_CUTOFF 1.0000000000000000E-10
GRADIENT_CUTOFF 1.0000000000000000E-10
TAU_CUTOFF 1.0000000000000000E-10
&XC_GRID
XC_SMOOTH_RHO NONE
XC_DERIV SPLINE2
&END XC_GRID
&XC_FUNCTIONAL NO_SHORTCUT
&PBE T
&END PBE
&END XC_FUNCTIONAL
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD3(BJ)
PARAMETER_FILE_NAME ./dftd3.dat
REFERENCE_FUNCTIONAL PBE
CALCULATE_C9_TERM T
REFERENCE_C9_TERM T
LONG_RANGE_CORRECTION T
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&END XC
&PRINT
&PDOS SILENT
FILENAME dosfile
LOG_PRINT_KEY T
COMPONENTS F
APPEND T
NLUMO -1
&END PDOS
&LOWDIN ON
FILENAME lowdin
&EACH
MD 1
&END EACH
&END LOWDIN
&END PRINT
&END DFT
&SUBSYS
&CELL
A 3.0180000000000000E+01 0.0000000000000000E+00 0.0000000000000000E+00
B 0.0000000000000000E+00 2.9039999999999999E+01 0.0000000000000000E+00
C 0.0000000000000000E+00 0.0000000000000000E+00 1.1130000000000001E+01
PERIODIC NONE
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&COORD
S 4.2607624490914278E+00 6.0810743825377429E+00 4.0572262050328458E+00
S 4.2725165222077681E+00 6.0795587013457100E+00 7.0767385011736579E+00
Mo 4.3429960912680734E+00 7.8884063138776117E+00 5.5630413714443412E+00
S 5.8042371688453978E+00 8.7577778868386424E+00 3.9682560125011461E+00
S 5.8062220850175832E+00 8.7534595114888933E+00 7.1588876631787981E+00
Mo 5.7221979019652753E+00 1.0564551511422955E+01 5.5652993723378268E+00
S 7.2671336076884128E+00 1.1369278036316993E+01 3.9371072957440982E+00
S 7.2698378931286571E+00 1.1366547967710924E+01 7.1917690895134339E+00
Mo 7.0905351409443007E+00 1.3050865722762614E+01 5.5657668175705748E+00
S 8.7321579380966483E+00 1.4116371399829241E+01 4.0571403654237486E+00
S 8.7331797337294574E+00 1.4115625753565766E+01 7.0732730095550282E+00
Mo 8.8186899099877163E+00 1.6070860594650348E+01 5.5652840180260323E+00
S 1.0365116677499431E+01 1.6790847943744648E+01 3.9488619959241609E+00
S 1.0363954720676988E+01 1.6791504815799012E+01 7.1820446597452801E+00
Mo 1.0313675681444654E+01 1.8593905454831457E+01 5.5647790339547436E+00
S 1.1898090956581513E+01 1.9399002063764186E+01 3.9572167852811750E+00
S 1.1894727585508186E+01 1.9400965375474115E+01 7.1742693132167306E+00
Mo 1.1794691487947697E+01 2.1108442676519175E+01 5.5643505062348479E+00
S 1.3427778461244467E+01 2.1993737809128081E+01 3.9980293842636514E+00
S 1.3423120221290601E+01 2.1996630873375263E+01 7.1334659352534118E+00
Mo 1.3484921842089101E+01 2.3746390207092780E+01 5.5641141075636495E+00
S 1.5000387110083704E+01 2.4663553639162558E+01 4.0411629044422304E+00
S 1.4995333876941947E+01 2.4668230897750199E+01 7.0882578736093214E+00
Mo 5.9286943482857160E+00 5.1386769252507527E+00 5.5628161925489668E+00
S 7.3335447460340237E+00 5.9897890702923471E+00 3.8908218321732022E+00
S 7.3409098857406532E+00 5.9876735395563978E+00 7.2281004548892822E+00
Mo 7.3473378009578605E+00 7.7592044025330900E+00 5.5609125258278445E+00
S 8.9023292615981635E+00 8.6420363854795550E+00 3.9793112091990337E+00
S 8.9049620909126475E+00 8.6388405673866853E+00 7.1410812650411097E+00
Mo 8.8450318416661755E+00 1.0450924905282003E+01 5.5623087360184700E+00
S 1.0400566162637968E+01 1.1360678450074523E+01 3.9863422298976929E+00
S 1.0401388775403531E+01 1.1357765156662447E+01 7.1389583556480911E+00
Mo 1.0380449377484746E+01 1.3161739263934955E+01 5.5643476739136926E+00
S 1.1944066860754161E+01 1.4049889522479136E+01 3.9869968229791199E+00
S 1.1943160210386068E+01 1.4048056014056979E+01 7.1434953169779254E+00
Mo 1.1947943597508639E+01 1.5853480202062768E+01 5.5662122247373338E+00
S 1.3535728090165769E+01 1.6717683018408913E+01 3.9930064624081680E+00
S 1.3533134669166563E+01 1.6717011922858362E+01 7.1424072736586668E+00
Mo 1.3516481039034231E+01 1.8515620688595394E+01 5.5679435738907284E+00
S 1.5104892972075859E+01 1.9382454827961556E+01 3.9859255958972781E+00
S 1.5100702920261257E+01 1.9383483261381613E+01 7.1538018179282297E+00
Mo 1.5084985614651023E+01 2.1167727433048775E+01 5.5689569373959111E+00
S 1.6617839664125107E+01 2.2058983674987367E+01 3.9031260387182356E+00
S 1.6612519837625818E+01 2.2062164044573343E+01 7.2381629044746161E+00
Mo 1.6642804776386839E+01 2.3716622935989484E+01 5.5688071965694377E+00
Mo 8.6933476321927330E+00 4.9716790411315790E+00 5.5560614572353382E+00
S 1.0417411149223071E+01 5.8178783568199055E+00 4.0361425133333491E+00
S 1.0420180929707657E+01 5.8139030592740690E+00 7.0738806569742447E+00
Mo 1.0431883008877913E+01 7.7097703677507887E+00 5.5578070867807510E+00
S 1.1984300451304437E+01 8.6100927080290415E+00 3.9813748581499611E+00
S 1.1984431833133232E+01 8.6057835037034245E+00 7.1363299877532924E+00
Mo 1.1968436270521783E+01 1.0428212556311269E+01 5.5614100290759589E+00
S 1.3538382569165718E+01 1.1326688575792977E+01 3.9880316516334062E+00
S 1.3537081840999429E+01 1.1323207180081292E+01 7.1381131734534966E+00
Mo 1.3527298707004419E+01 1.3141237974303467E+01 5.5651234787742645E+00
S 1.5111373691406712E+01 1.4028433038231146E+01 3.9887637408523471E+00
S 1.5109160889916970E+01 1.4025538617125289E+01 7.1453442285778070E+00
Mo 1.5116032599426418E+01 1.5830977462021059E+01 5.5687644007693038E+00
S 1.6694888771564816E+01 1.6736419958559836E+01 3.9928429069830309E+00
S 1.6691271461930757E+01 1.6734413544855972E+01 7.1495632598926306E+00
Mo 1.6677112017684706E+01 1.8529073685639723E+01 5.5722146593069821E+00
S 1.8315217808088395E+01 1.9485141113590185E+01 4.0562719842492809E+00
S 1.8310328537971426E+01 1.9485453368369807E+01 7.0935811670309601E+00
Mo 1.8178034644086100E+01 2.1398414301411350E+01 5.5738248090320592E+00
Mo 1.2137372504313285E+01 4.9099557933207985E+00 5.5523459659081862E+00
S 1.3533619084467654E+01 5.8834832088276894E+00 3.9081339872337315E+00
S 1.3531956883199996E+01 5.8773602189970182E+00 7.2003837576931451E+00
Mo 1.3540827441913947E+01 7.6885201211429992E+00 5.5576462512001736E+00
S 1.5108377459875314E+01 8.5897108066311052E+00 3.9841199021850571E+00
S 1.5105224660403991E+01 8.5857551618783976E+00 7.1364124335227102E+00
Mo 1.5105125484056588E+01 1.0408837807203973E+01 5.5627507153607514E+00
S 1.6674947102529426E+01 1.1321431848590903E+01 3.9908140193600241E+00
S 1.6673037035672028E+01 1.1318090695823004E+01 7.1392691968149089E+00
Mo 1.6685100571782662E+01 1.3133274170283881E+01 5.5673149611517392E+00
S 1.8266078336224606E+01 1.4044455449851538E+01 3.9937928575155657E+00
S 1.8264329697119486E+01 1.4039780809161615E+01 7.1456822329519509E+00
Mo 1.8264589149675778E+01 1.5849545571990348E+01 5.5723220235648139E+00
S 1.9827457520785131E+01 1.6761002687501115E+01 3.9285000228931413E+00
S 1.9823221242257770E+01 1.6756342721704442E+01 7.2226755192358789E+00
Mo 1.9962888903402970E+01 1.8449819758299604E+01 5.5775528610419798E+00
Mo 1.4912524599265753E+01 4.8950832962561881E+00 5.5528235993420187E+00
S 1.6662731094265556E+01 5.7771125719236771E+00 4.0459000920547554E+00
S 1.6653557692401211E+01 5.7755860840908726E+00 7.0697252055953257E+00
Mo 1.6660694384993150E+01 7.6795143607758494E+00 5.5606260409502895E+00
S 1.8208321046470171E+01 8.5951137817387462E+00 3.9838805298965991E+00
S 1.8203458737459997E+01 8.5962539948326722E+00 7.1453584877284912E+00
Mo 1.8241537261400477E+01 1.0416032398308886E+01 5.5650335795280323E+00
S 1.9800177429819424E+01 1.1357080555808347E+01 3.9847571618120590E+00
S 1.9804005138186945E+01 1.1353342459365374E+01 7.1458873101273168E+00
Mo 1.9827714017371090E+01 1.3151799099700598E+01 5.5693546067985933E+00
S 2.1474456385525297E+01 1.4108435381381948E+01 4.0609617342494930E+00
S 2.1478210043334560E+01 1.4099598002539793E+01 7.0828513123041397E+00
Mo 2.1368108544680442E+01 1.6055819436755467E+01 5.5768950793574765E+00
Mo 1.8385702244947002E+01 4.8835213689410004E+00 5.5652171864277662E+00
S 1.9789328823264935E+01 5.8626232169887187E+00 3.9498200214052890E+00
S 1.9758098618207907E+01 5.8796583241495703E+00 7.2004563915076440E+00
Mo 1.9764120904396083E+01 7.7008180370213655E+00 5.5683637276771121E+00
S 2.1285477167022322E+01 8.6441254455304790E+00 3.9872683699979108E+00
S 2.1296800025287006E+01 8.6636552789729073E+00 7.1423958288469471E+00
Mo 2.1355645490805315E+01 1.0452863997060934E+01 5.5612648574033585E+00
S 2.2930520011922148E+01 1.1366421840507387E+01 3.9290395853167648E+00
S 2.2961532008662534E+01 1.1347588191460719E+01 7.1792349426102060E+00
Mo 2.3113015944147129E+01 1.3050940662380579E+01 5.5640372345473663E+00
Mo 2.1276075251963753E+01 4.9526115811572975E+00 5.5958196817491244E+00
S 2.2834642911132072E+01 5.9033994151164979E+00 3.9723095088436131E+00
S 2.2719315277355040E+01 5.9920987156684093E+00 7.2263973106255861E+00
Mo 2.2833355399551706E+01 7.7627589316553207E+00 5.5649037330655133E+00
S 2.4311513503748063E+01 8.7442502761711793E+00 3.9042283519205170E+00
S 2.4446082322293826E+01 8.6885500296112674E+00 7.1565556277137761E+00
Mo 2.4491472727585180E+01 1.0515185679064771E+01 5.5333275421928665E+00
Mo 2.4213652168608704E+01 5.1263284890323746E+00 5.6896727146172408E+00
S 2.5936671587942918E+01 6.0236381572663307E+00 4.0896599443108910E+00
S 2.5885474832769237E+01 5.9428123782824143E+00 7.0432993290348440E+00
Mo 2.5807750222215393E+01 7.8800351969398266E+00 5.4398954912666859E+00
S 6.9662929052337610E+00 3.1511741701653886E+00 5.5609015088501854E+00
S 1.0315472333619983E+01 3.2521338844941403E+00 5.5524934960384300E+00
S 1.3517630705995332E+01 3.0153367547485392E+00 5.5493817960142477E+00
S 1.6700121462543208E+01 3.2093516288430113E+00 5.5526298833921572E+00
S 1.9905865941308907E+01 3.0573544143314075E+00 5.6257372774377341E+00
S 2.3155788279848828E+01 3.1561874244567392E+00 5.7406543883147449E+00
S 3.1988621479539017E+00 9.8268883019434767E+00 5.5675146397423703E+00
S 4.7640747978837039E+00 1.2723196419341868E+01 5.5676243339074958E+00
S 6.5112814312333773E+00 1.5404689742400572E+01 5.5660976808206799E+00
S 7.9491814129635738E+00 1.8236612957728525E+01 5.5641923729982565E+00
S 9.5086754239079081E+00 2.0911815575320446E+01 5.5616776819551585E+00
S 1.1237504572676835E+01 2.3741626611683017E+01 5.5598992179422835E+00
S 2.6984654475785259E+01 9.7830408989094320E+00 5.3904416213757065E+00
S 2.5451687745681223E+01 1.2651077427647401E+01 5.5015746018990717E+00
S 2.3716701931545142E+01 1.5356268095138866E+01 5.5771117757165394E+00
S 2.2289442964418001E+01 1.8214955905101164E+01 5.5799557732110321E+00
S 2.0472025644723196E+01 2.0868587478782086E+01 5.5783078420709069E+00
S 1.8877620799630776E+01 2.3814193604019799E+01 5.5715374582444355E+00
&END COORD
&KIND Mo
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q14
&POTENTIAL
3 6 5
0.4300000000000000E+00 2 0.2860936832000000E+02 -0.4721803360000000E+01
3
0.3452157900000000E+00 2 0.1463030500000000E+00 0.2762005000000000E+01
-0.3565733120000000E+01
0.4168876200000000E+00 2 -0.1907849500000000E+00 -0.7287440200000000E+00
0.8622615600000000E+00
0.4205078500000000E+00 2 0.1216814190000000E+01 -0.2686462670000000E+01
0.3046162340000000E+01
# Potential name: GTH-PBE-Q14 for symbol: MO
# Potential read from the potential filename: ./POTENTIAL
&END POTENTIAL
&END KIND
&KIND S
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q6
&POTENTIAL
2 4
0.4200000000000000E+00 1 -0.5986260380000000E+01
2
0.3648203500000000E+00 2 0.1314354448000000E+02 -0.4241830450000000E+01
0.5476179570000000E+01
0.4094804800000000E+00 1 0.3700890570000000E+01
# Potential name: GTH-PBE-Q6 for symbol: S
# Potential read from the potential filename: ./POTENTIAL
&END POTENTIAL
&END KIND
&KIND Co
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q17
&END KIND
&KIND Ni
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q18
&END KIND
&KIND Cu
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q19
&END KIND
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&TOPOLOGY
COORD_FILE_NAME n9_cut1_s50.xyz
COORD_FILE_FORMAT XYZ
NUMBER_OF_ATOMS 132
MULTIPLE_UNIT_CELL 1 1 1
&CENTER_COORDINATES T
&END CENTER_COORDINATES
&END TOPOLOGY
&PRINT
&CELL ON
&END CELL
&END PRINT
&END SUBSYS
&PRINT
&FORCES SILENT
FILENAME forces
&EACH
MD 1
&END EACH
&END FORCES
&END PRINT
&END FORCE_EVAL
# Version information for this restart file
# current date 2017-05-20 05:57:02.207
# current working dir /wrk/jagermar/DONOTREMOVE/critcat/moss/cp2k/single_tri-hex/MoS2_type2H_clustertypen6cut0s0_pristine_Hn1_cnstr_ver3_MJ20170509/n9_cut1_s50
# Program compiled at Thu Nov 3 13:22:03 EET 2016
# Program compiled on taito-login3.csc.fi
# Program compiled for taito_gcc_xsmm
# Source code revision number svn:17462
&GLOBAL
PREFERRED_FFT_LIBRARY FFTSG
EXTENDED_FFT_LENGTHS T
PRINT_LEVEL LOW
PROJECT_NAME gopt
RUN_TYPE GEO_OPT
&END GLOBAL
&MOTION
&GEO_OPT
TYPE MINIMIZATION
OPTIMIZER BFGS
MAX_ITER 240
STEP_START_VAL 58
&END GEO_OPT
&MD
ENSEMBLE REFTRAJ
STEPS 100
&REFTRAJ
TRAJ_FILE_NAME n9_cut1_s50.xyz
FIRST_SNAPSHOT 1
EVAL_ENERGY_FORCES T
&END REFTRAJ
&END MD
&END MOTION
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME ./BASIS_SET
POTENTIAL_FILE_NAME ./POTENTIAL
UKS T
&SCF
MAX_ITER_LUMO 10000
EPS_LUMO 9.9999999999999995E-07
MAX_SCF 2000
EPS_SCF 9.9999999999999995E-07
CHOLESKY INVERSE_DBCSR
SCF_GUESS RESTART
ADDED_MOS 500
&DIAGONALIZATION T
ALGORITHM STANDARD
&END DIAGONALIZATION
&SMEAR T
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE 2.5000000000000000E+02
&END SMEAR
&MIXING T
METHOD BROYDEN_MIXING
ALPHA 1.0000000000000001E-01
BETA 1.5000000000000000E+00
NBUFFER 8
&END MIXING
&PRINT
&RESTART ON
ADD_LAST NUMERIC
COMMON_ITERATION_LEVELS 1
BACKUP_COPIES 0
&EACH
MD 1
&END EACH
&END RESTART
&RESTART_HISTORY OFF
&END RESTART_HISTORY
&END PRINT
&END SCF
&QS
EPS_DEFAULT 9.9999999999999998E-13
MAP_CONSISTENT T
EXTRAPOLATION ASPC
EXTRAPOLATION_ORDER 4
METHOD GPW
&END QS
&MGRID
NGRIDS 5
CUTOFF 5.5000000000000000E+02
REL_CUTOFF 6.0000000000000000E+01
&END MGRID
&XC
DENSITY_CUTOFF 1.0000000000000000E-10
GRADIENT_CUTOFF 1.0000000000000000E-10
TAU_CUTOFF 1.0000000000000000E-10
&XC_GRID
XC_SMOOTH_RHO NONE
XC_DERIV SPLINE2
&END XC_GRID
&XC_FUNCTIONAL NO_SHORTCUT
&PBE T
&END PBE
&END XC_FUNCTIONAL
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD3(BJ)
PARAMETER_FILE_NAME ./dftd3.dat
REFERENCE_FUNCTIONAL PBE
CALCULATE_C9_TERM T
REFERENCE_C9_TERM T
LONG_RANGE_CORRECTION T
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&END XC
&PRINT
&PDOS SILENT
FILENAME dosfile
LOG_PRINT_KEY T
COMPONENTS F
APPEND T
NLUMO -1
&END PDOS
&LOWDIN ON
FILENAME lowdin
&EACH
MD 1
&END EACH
&END LOWDIN
&END PRINT
&END DFT
&SUBSYS
&CELL
A 3.0180000000000000E+01 0.0000000000000000E+00 0.0000000000000000E+00
B 0.0000000000000000E+00 2.9039999999999999E+01 0.0000000000000000E+00
C 0.0000000000000000E+00 0.0000000000000000E+00 1.1130000000000001E+01
PERIODIC NONE
MULTIPLE_UNIT_CELL 1 1 1
&END CELL
&COORD
S 4.2607624490914278E+00 6.0810743825377429E+00 4.0572262050328458E+00
S 4.2725165222077681E+00 6.0795587013457100E+00 7.0767385011736579E+00
Mo 4.3429960912680734E+00 7.8884063138776117E+00 5.5630413714443412E+00
S 5.8042371688453978E+00 8.7577778868386424E+00 3.9682560125011461E+00
S 5.8062220850175832E+00 8.7534595114888933E+00 7.1588876631787981E+00
Mo 5.7221979019652753E+00 1.0564551511422955E+01 5.5652993723378268E+00
S 7.2671336076884128E+00 1.1369278036316993E+01 3.9371072957440982E+00
S 7.2698378931286571E+00 1.1366547967710924E+01 7.1917690895134339E+00
Mo 7.0905351409443007E+00 1.3050865722762614E+01 5.5657668175705748E+00
S 8.7321579380966483E+00 1.4116371399829241E+01 4.0571403654237486E+00
S 8.7331797337294574E+00 1.4115625753565766E+01 7.0732730095550282E+00
Mo 8.8186899099877163E+00 1.6070860594650348E+01 5.5652840180260323E+00
S 1.0365116677499431E+01 1.6790847943744648E+01 3.9488619959241609E+00
S 1.0363954720676988E+01 1.6791504815799012E+01 7.1820446597452801E+00
Mo 1.0313675681444654E+01 1.8593905454831457E+01 5.5647790339547436E+00
S 1.1898090956581513E+01 1.9399002063764186E+01 3.9572167852811750E+00
S 1.1894727585508186E+01 1.9400965375474115E+01 7.1742693132167306E+00
Mo 1.1794691487947697E+01 2.1108442676519175E+01 5.5643505062348479E+00
S 1.3427778461244467E+01 2.1993737809128081E+01 3.9980293842636514E+00
S 1.3423120221290601E+01 2.1996630873375263E+01 7.1334659352534118E+00
Mo 1.3484921842089101E+01 2.3746390207092780E+01 5.5641141075636495E+00
S 1.5000387110083704E+01 2.4663553639162558E+01 4.0411629044422304E+00
S 1.4995333876941947E+01 2.4668230897750199E+01 7.0882578736093214E+00
Mo 5.9286943482857160E+00 5.1386769252507527E+00 5.5628161925489668E+00
S 7.3335447460340237E+00 5.9897890702923471E+00 3.8908218321732022E+00
S 7.3409098857406532E+00 5.9876735395563978E+00 7.2281004548892822E+00
Mo 7.3473378009578605E+00 7.7592044025330900E+00 5.5609125258278445E+00
S 8.9023292615981635E+00 8.6420363854795550E+00 3.9793112091990337E+00
S 8.9049620909126475E+00 8.6388405673866853E+00 7.1410812650411097E+00
Mo 8.8450318416661755E+00 1.0450924905282003E+01 5.5623087360184700E+00
S 1.0400566162637968E+01 1.1360678450074523E+01 3.9863422298976929E+00
S 1.0401388775403531E+01 1.1357765156662447E+01 7.1389583556480911E+00
Mo 1.0380449377484746E+01 1.3161739263934955E+01 5.5643476739136926E+00
S 1.1944066860754161E+01 1.4049889522479136E+01 3.9869968229791199E+00
S 1.1943160210386068E+01 1.4048056014056979E+01 7.1434953169779254E+00
Mo 1.1947943597508639E+01 1.5853480202062768E+01 5.5662122247373338E+00
S 1.3535728090165769E+01 1.6717683018408913E+01 3.9930064624081680E+00
S 1.3533134669166563E+01 1.6717011922858362E+01 7.1424072736586668E+00
Mo 1.3516481039034231E+01 1.8515620688595394E+01 5.5679435738907284E+00
S 1.5104892972075859E+01 1.9382454827961556E+01 3.9859255958972781E+00
S 1.5100702920261257E+01 1.9383483261381613E+01 7.1538018179282297E+00
Mo 1.5084985614651023E+01 2.1167727433048775E+01 5.5689569373959111E+00
S 1.6617839664125107E+01 2.2058983674987367E+01 3.9031260387182356E+00
S 1.6612519837625818E+01 2.2062164044573343E+01 7.2381629044746161E+00
Mo 1.6642804776386839E+01 2.3716622935989484E+01 5.5688071965694377E+00
Mo 8.6933476321927330E+00 4.9716790411315790E+00 5.5560614572353382E+00
S 1.0417411149223071E+01 5.8178783568199055E+00 4.0361425133333491E+00
S 1.0420180929707657E+01 5.8139030592740690E+00 7.0738806569742447E+00
Mo 1.0431883008877913E+01 7.7097703677507887E+00 5.5578070867807510E+00
S 1.1984300451304437E+01 8.6100927080290415E+00 3.9813748581499611E+00
S 1.1984431833133232E+01 8.6057835037034245E+00 7.1363299877532924E+00
Mo 1.1968436270521783E+01 1.0428212556311269E+01 5.5614100290759589E+00
S 1.3538382569165718E+01 1.1326688575792977E+01 3.9880316516334062E+00
S 1.3537081840999429E+01 1.1323207180081292E+01 7.1381131734534966E+00
Mo 1.3527298707004419E+01 1.3141237974303467E+01 5.5651234787742645E+00
S 1.5111373691406712E+01 1.4028433038231146E+01 3.9887637408523471E+00
S 1.5109160889916970E+01 1.4025538617125289E+01 7.1453442285778070E+00
Mo 1.5116032599426418E+01 1.5830977462021059E+01 5.5687644007693038E+00
S 1.6694888771564816E+01 1.6736419958559836E+01 3.9928429069830309E+00
S 1.6691271461930757E+01 1.6734413544855972E+01 7.1495632598926306E+00
Mo 1.6677112017684706E+01 1.8529073685639723E+01 5.5722146593069821E+00
S 1.8315217808088395E+01 1.9485141113590185E+01 4.0562719842492809E+00
S 1.8310328537971426E+01 1.9485453368369807E+01 7.0935811670309601E+00
Mo 1.8178034644086100E+01 2.1398414301411350E+01 5.5738248090320592E+00
Mo 1.2137372504313285E+01 4.9099557933207985E+00 5.5523459659081862E+00
S 1.3533619084467654E+01 5.8834832088276894E+00 3.9081339872337315E+00
S 1.3531956883199996E+01 5.8773602189970182E+00 7.2003837576931451E+00
Mo 1.3540827441913947E+01 7.6885201211429992E+00 5.5576462512001736E+00
S 1.5108377459875314E+01 8.5897108066311052E+00 3.9841199021850571E+00
S 1.5105224660403991E+01 8.5857551618783976E+00 7.1364124335227102E+00
Mo 1.5105125484056588E+01 1.0408837807203973E+01 5.5627507153607514E+00
S 1.6674947102529426E+01 1.1321431848590903E+01 3.9908140193600241E+00
S 1.6673037035672028E+01 1.1318090695823004E+01 7.1392691968149089E+00
Mo 1.6685100571782662E+01 1.3133274170283881E+01 5.5673149611517392E+00
S 1.8266078336224606E+01 1.4044455449851538E+01 3.9937928575155657E+00
S 1.8264329697119486E+01 1.4039780809161615E+01 7.1456822329519509E+00
Mo 1.8264589149675778E+01 1.5849545571990348E+01 5.5723220235648139E+00
S 1.9827457520785131E+01 1.6761002687501115E+01 3.9285000228931413E+00
S 1.9823221242257770E+01 1.6756342721704442E+01 7.2226755192358789E+00
Mo 1.9962888903402970E+01 1.8449819758299604E+01 5.5775528610419798E+00
Mo 1.4912524599265753E+01 4.8950832962561881E+00 5.5528235993420187E+00
S 1.6662731094265556E+01 5.7771125719236771E+00 4.0459000920547554E+00
S 1.6653557692401211E+01 5.7755860840908726E+00 7.0697252055953257E+00
Mo 1.6660694384993150E+01 7.6795143607758494E+00 5.5606260409502895E+00
S 1.8208321046470171E+01 8.5951137817387462E+00 3.9838805298965991E+00
S 1.8203458737459997E+01 8.5962539948326722E+00 7.1453584877284912E+00
Mo 1.8241537261400477E+01 1.0416032398308886E+01 5.5650335795280323E+00
S 1.9800177429819424E+01 1.1357080555808347E+01 3.9847571618120590E+00
S 1.9804005138186945E+01 1.1353342459365374E+01 7.1458873101273168E+00
Mo 1.9827714017371090E+01 1.3151799099700598E+01 5.5693546067985933E+00
S 2.1474456385525297E+01 1.4108435381381948E+01 4.0609617342494930E+00
S 2.1478210043334560E+01 1.4099598002539793E+01 7.0828513123041397E+00
Mo 2.1368108544680442E+01 1.6055819436755467E+01 5.5768950793574765E+00
Mo 1.8385702244947002E+01 4.8835213689410004E+00 5.5652171864277662E+00
S 1.9789328823264935E+01 5.8626232169887187E+00 3.9498200214052890E+00
S 1.9758098618207907E+01 5.8796583241495703E+00 7.2004563915076440E+00
Mo 1.9764120904396083E+01 7.7008180370213655E+00 5.5683637276771121E+00
S 2.1285477167022322E+01 8.6441254455304790E+00 3.9872683699979108E+00
S 2.1296800025287006E+01 8.6636552789729073E+00 7.1423958288469471E+00
Mo 2.1355645490805315E+01 1.0452863997060934E+01 5.5612648574033585E+00
S 2.2930520011922148E+01 1.1366421840507387E+01 3.9290395853167648E+00
S 2.2961532008662534E+01 1.1347588191460719E+01 7.1792349426102060E+00
Mo 2.3113015944147129E+01 1.3050940662380579E+01 5.5640372345473663E+00
Mo 2.1276075251963753E+01 4.9526115811572975E+00 5.5958196817491244E+00
S 2.2834642911132072E+01 5.9033994151164979E+00 3.9723095088436131E+00
S 2.2719315277355040E+01 5.9920987156684093E+00 7.2263973106255861E+00
Mo 2.2833355399551706E+01 7.7627589316553207E+00 5.5649037330655133E+00
S 2.4311513503748063E+01 8.7442502761711793E+00 3.9042283519205170E+00
S 2.4446082322293826E+01 8.6885500296112674E+00 7.1565556277137761E+00
Mo 2.4491472727585180E+01 1.0515185679064771E+01 5.5333275421928665E+00
Mo 2.4213652168608704E+01 5.1263284890323746E+00 5.6896727146172408E+00
S 2.5936671587942918E+01 6.0236381572663307E+00 4.0896599443108910E+00
S 2.5885474832769237E+01 5.9428123782824143E+00 7.0432993290348440E+00
Mo 2.5807750222215393E+01 7.8800351969398266E+00 5.4398954912666859E+00
S 6.9662929052337610E+00 3.1511741701653886E+00 5.5609015088501854E+00
S 1.0315472333619983E+01 3.2521338844941403E+00 5.5524934960384300E+00
S 1.3517630705995332E+01 3.0153367547485392E+00 5.5493817960142477E+00
S 1.6700121462543208E+01 3.2093516288430113E+00 5.5526298833921572E+00
S 1.9905865941308907E+01 3.0573544143314075E+00 5.6257372774377341E+00
S 2.3155788279848828E+01 3.1561874244567392E+00 5.7406543883147449E+00
S 3.1988621479539017E+00 9.8268883019434767E+00 5.5675146397423703E+00
S 4.7640747978837039E+00 1.2723196419341868E+01 5.5676243339074958E+00
S 6.5112814312333773E+00 1.5404689742400572E+01 5.5660976808206799E+00