[CP2K:3328] QM/MM in non-orthorhombic cell
Laino Teodoro
teodor... at gmail.com
Sat Jun 25 12:42:14 UTC 2011
Not possible.
---------------------------------------------
Teodoro Laino
Zurich Switzerland
Contact info:
Tel.: http://www.jajah.com/Teo
E-mail: teo... at laino.eu
teodor... at gmail.com
---------------------------------------------
On 25 Jun 2011, at 14:33, Michal Kochman <mako... at yahoo.com> wrote:
> Dear CP2K Users,
>
> I have encountered a problem with the cell geometry in my attempt to
> set up QM/MM simulations.
>
> I am using CP2K version 2.2.228 (Development Version). I have just
> started to work with the system I that want to study
> (hexafluoroacetylacetone, HFAA, interesting because of intramolecular
> hydrogen bonding and proton hopping), and I wanted to run a single
> point QM/MM calculation. For now I am only interested in the
> electrostatic coupling between the QM and the MM subsystems and the
> polarization of the QM electron density by the MM charges.
> Accordingly, I wrote an input file in which the MM force field only
> includes atomic charges and no other interactions. (The MM atomic
> charges are from a GAUSSIAN calculation using the Merz-Singh-Kollman
> scheme to estimate charges.) When I ran it as a pure MM calculation,
> it finished successfully. But when I converted it into a QM/MM
> calculation, it exited with the following error message:
>
> Initializing the DDAPC Environment
>
>
> *************************************************************************
> *** 12:35:40 ERRORL2 in cp_ddapc_methods:ewald_ddapc_pot processor 0
> ***
> *** err=-300 condition FAILED at line 671
> ***
>
> *************************************************************************
>
>
> ===== Routine Calling Stack =====
>
> 7 ewald_ddapc_pot
> 6 cp_ddapc_create
> 5 cp_ddapc_init
> 4 qs_env_update_s_mstruct
> 3 qs_energies_scf
> 2 qs_forces
> 1 CP2K
> CP2K| condition FAILED at line 671
> CP2K| Abnormal program termination, stopped by process number 0
> <and likewise for processes 1-7>
>
> I followed the error message to line 671 in file cp_ddapc_methods.F ,
> which reads:
>
> CPPostcondition(cell
> %orthorhombic,cp_failure_level,routineP,error,failure)
>
> And I realized the problem may be due to the crystal cell being non-
> orthorhombic (it's monoclinic). So I changed ALPHA_BETA_GAMMA of the
> crystal cell to 90.0 90.0 90.0 , which resulted in the calculation
> finishing successfully. So the problem seems to be that CP2K checks
> whether the crystal cell is orthorhombic, and if not, it exits.
>
> I tried changing ALPHA_BETA_GAMMA of the QM cell to match
> ALPHA_BETA_GAMMA of the overall crystal cell, but it didn't work. I
> also tried to describe the crystal cell by specifying the lattice
> vectors A,B and C instead of specifying ABC and ALPHA_BETA_GAMMA, but
> that didn't work either.
>
> Is it possible to run QM/MM in a non-orthorhombic crystal cell? If
> yes, how do I do it?
>
> I'm posting my input file (with the monoclinic cell) below. One HFAA
> molecule is treated with QM and all others are MM. The MM atom types
> are CA, CB, CC, CD, OA, OB, HA, HB and FA.
>
> Best regards,
>
> Michal Kochman
>
>
> ###########################################
> ################# input file ##################
> ###########################################
>
> &GLOBAL
> PRINT_LEVEL HIGH
> PROJECT_NAME HFAA_QMMM
> RUN_TYPE ENERGY_FORCE
> WALLTIME 2.0E+05
> &END GLOBAL
>
> &FORCE_EVAL
> #METHOD FIST
> METHOD QMMM
>
> &DFT
> BASIS_SET_FILE_NAME ./BASIS_MOLOPT
> POTENTIAL_FILE_NAME ./GTH_POTENTIALS
> WFN_RESTART_FILE_NAME hex-restart.wfn
> UKS T
> MULTIPLICITY 1
> CHARGE 0
> &SCF
> MAX_SCF 500
> EPS_SCF 1.0000000000000001E-05
> SCF_GUESS ATOMIC
> &OT T
> MINIMIZER CG
> PRECONDITIONER FULL_KINETIC
> &END OT
> &OUTER_SCF T
> EPS_SCF 1.0000000000000001E-05
> MAX_SCF 10
> &END OUTER_SCF
> &END SCF
> &QS
> EPS_DEFAULT 9.9999999999999998E-13
> MAP_CONSISTENT T
> EXTRAPOLATION ASPC
> EXTRAPOLATION_ORDER 3
> METHOD GPW
> &END QS
> &MGRID
> CUTOFF 2.8000000000000000E+02
> COMMENSURATE T
> &END MGRID
> &XC
> DENSITY_CUTOFF 1.0000000000000000E-10
> GRADIENT_CUTOFF 1.0000000000000000E-10
> TAU_CUTOFF 1.0000000000000000E-10
> &XC_FUNCTIONAL NO_SHORTCUT
> &PBE T
> &END PBE
> &END XC_FUNCTIONAL
> &END XC
> &END DFT
>
> &MM
> &FORCEFIELD
> IGNORE_MISSING_CRITICAL_PARAMS T
> &SPLINE
> EMAX_SPLINE 1.0E+02
> &END SPLINE
> &NONBONDED
> #non-bonded interactions all at 0, only here to keep CP2K happy
> &LENNARD-JONES
> ATOMS CA CA
> EPSILON [hartree] 0.0
> SIGMA [bohr] 5.0
> RCUT [bohr] 20.0
> &END LENNARD-JONES
> &LENNARD-JONES
> ATOMS CB CB
> EPSILON [hartree] 0.0
> SIGMA [bohr] 5.0
> RCUT [bohr] 20.0
> &END LENNARD-JONES
> &LENNARD-JONES
> ATOMS CC CC
> EPSILON [hartree] 0.0
> SIGMA [bohr] 5.0
> RCUT [bohr] 20.0
> &END LENNARD-JONES
> &LENNARD-JONES
> ATOMS CD CD
> EPSILON [hartree] 0.0
> SIGMA [bohr] 5.0
> RCUT [bohr] 20.0
> &END LENNARD-JONES
> &LENNARD-JONES
> ATOMS OA OA
> EPSILON [hartree] 0.0
> SIGMA [bohr] 5.0
> RCUT [bohr] 20.0
> &END LENNARD-JONES
> &LENNARD-JONES
> ATOMS OB OB
> EPSILON [hartree] 0.0
> SIGMA [bohr] 5.0
> RCUT [bohr] 20.0
> &END LENNARD-JONES
> &LENNARD-JONES
> ATOMS HA HA
> EPSILON [hartree] 0.0
> SIGMA [bohr] 5.0
> RCUT [bohr] 20.0
> &END LENNARD-JONES
> &LENNARD-JONES
> ATOMS HB HB
> EPSILON [hartree] 0.0
> SIGMA [bohr] 5.0
> RCUT [bohr] 20.0
> &END LENNARD-JONES
> &LENNARD-JONES
> ATOMS FA FA
> EPSILON [hartree] 0.0
> SIGMA [bohr] 5.0
> RCUT [bohr] 20.0
> &END LENNARD-JONES
> &END NONBONDED
> &CHARGE
> ATOM CA
> CHARGE 0.4799
> &END CHARGE
> &CHARGE
> ATOM CB
> CHARGE 0.3988
> &END CHARGE
> &CHARGE
> ATOM CC
> CHARGE -0.6554
> &END CHARGE
> &CHARGE
> ATOM CD
> CHARGE 0.5472
> &END CHARGE
> &CHARGE
> ATOM OA
> CHARGE -0.4957
> &END CHARGE
> &CHARGE
> ATOM OB
> CHARGE -0.4870
> &END CHARGE
> &CHARGE
> ATOM HA
> CHARGE 0.4839
> &END CHARGE
> &CHARGE
> ATOM HB
> CHARGE 0.2407
> &END CHARGE
> &CHARGE
> ATOM FA
> CHARGE -0.1654
> &END CHARGE
>
> &CHARGE
> ATOM C
> CHARGE 0.0
> &END CHARGE
> &CHARGE
> ATOM H
> CHARGE 0.0
> &END CHARGE
> &CHARGE
> ATOM O
> CHARGE 0.0
> &END CHARGE
> &CHARGE
> ATOM F
> CHARGE 0.0
> &END CHARGE
>
> &END FORCEFIELD
> &POISSON
> POISSON_SOLVER PERIODIC
> PERIODIC XYZ
> &EWALD
> EWALD_TYPE EWALD
> #must test alpha
> ALPHA 0.15
> GMAX 51 51 51
> O_SPLINE 6
> &END EWALD
> &END POISSON
> &END MM
>
> &QMMM
> E_COUPL GAUSS
> USE_GEEP_LIB 10
> INITIAL_TRANSLATION_VECTOR 0.0 0.0 0.0
> &QM_KIND C
> MM_INDEX 849 850 851 612 613
> &END QM_KIND
> &QM_KIND H
> MM_INDEX 615 854
> &END QM_KIND
> &QM_KIND O
> MM_INDEX 847 608
> &END QM_KIND
> &QM_KIND F
> MM_INDEX 781 842 783 604 605 606
> &END QM_KIND
>
> &MM_KIND CA
> RADIUS 0.8
> &END MM_KIND
> &MM_KIND CB
> RADIUS 0.8
> &END MM_KIND
> &MM_KIND CC
> RADIUS 0.8
> &END MM_KIND
> &MM_KIND CD
> RADIUS 0.8
> &END MM_KIND
> &MM_KIND OA
> RADIUS 0.8
> &END MM_KIND
> &MM_KIND OB
> RADIUS 0.8
> &END MM_KIND
> &MM_KIND HA
> RADIUS 0.8
> &END MM_KIND
> &MM_KIND HB
> RADIUS 0.8
> &END MM_KIND
> &MM_KIND FA
> RADIUS 0.8
> &END MM_KIND
>
> &CELL
> ABC 13.0 13.0 13.0
> &END CELL
>
> &PERIODIC
> GMAX 1.0
> &MULTIPOLE
> RCUT 5.0000000000000007E+01
> EWALD_PRECISION 4.9999999999999998E-07
> &END MULTIPOLE
> &END PERIODIC
> &END QMMM
>
>
> &SUBSYS
> &CELL
> #correct dimensions:
> #as lattice vectors
> #A 22.9456000000 0.0000000000 0.0000000000
> #B 0.0000000000 21.3916000000 0.0000000000
> #C -2.5372153800 0.0000000000 22.9121466200
> #as ABC and ALPHA_BETA_GAMMA
> ABC 22.945600 21.391600 23.052200
> ALPHA_BETA_GAMMA [deg] 90.000000 96.319000
> 90.000000
>
> #the calculation crashes unless I set an orthorhombic cell:
> #ALPHA_BETA_GAMMA 90.0 90.0 90.0
>
> PERIODIC XYZ
> MULTIPLE_UNIT_CELL 1 1 1
> &END CELL
> &COORD
> FA 1.5461669900 5.3142082300 5.1369032700
> FA 2.6102160500 1.1284069000 3.7076435700
> FA 1.2229780200 5.0008212900 3.0461698900
> FA 2.8027558200 3.2515232000 1.2385160900
> FA 4.2062686200 4.8671237900 1.2039187400
> FA 4.7006443600 2.9964283700 0.2775806600
> OA -0.0683159000 2.0551979700 5.0563670800
> OB 4.1313338200 3.7344385700 3.6418857100
> CA 1.4366770100 0.5625990800 3.9706750100
> CD 0.3385425300 1.6337834500 3.9775486500
> CC -0.1421533900 2.0963768000 2.6979052700
> CB 4.6782371900 3.0611379600 2.6348968600
> CA 4.1009600900 3.5547491300 1.3208852500
> HB 0.1884163700 1.7193498500 1.9143098500
> HA 4.4193518900 3.3531333000 4.3303957100
> FA 2.9216253200 2.6402582300 6.3191700400
> FA 1.8575762600 3.8023569000 7.7484297500
> FA 3.2448142900 2.3268712900 8.4099034200
> FA 1.6650364900 0.5775732000 10.2175572300
> FA 0.2615236900 2.1931737900 10.2521545700
> FA -0.2328520500 0.3224783700 11.1784926600
> OA 4.5361082100 4.7291479700 6.3997062300
> OB 0.3364584900 1.0604885700 7.8141876100
> CA 3.0311153000 3.2365490800 7.4853983000
> CD 4.1292497800 4.3077334500 7.4785246600
> CC 4.6099457000 4.7703268000 8.7581680500
> CB -0.2104448800 0.3871879600 8.8211764500
> CA 0.3668322200 0.8807991300 10.1351880600
> HB 4.2793759300 4.3932998500 9.5417634600
> HA 0.0484404200 0.6791833000 7.1256776000
> FA 0.2775593000 5.3142082300 16.5929765800
> FA 1.3416083600 1.1284069000 15.1637168800
> FA -0.0456296700 5.0008212900 14.5022432000
> FA 1.5341481300 3.2515232000 12.6945894000
> FA 2.9376609300 4.8671237900 12.6599920500
> FA 3.4320366700 2.9964283700 11.7336539700
> OA -1.3369235900 2.0551979700 16.5124403900
> OB 2.8627261300 3.7344385700 15.0979590200
> CA 0.1680693200 0.5625990800 15.4267483200
> CD -0.9300651600 1.6337834500 15.4336219600
> CC -1.4107610800 2.0963768000 14.1539785800
> CB 3.4096295000 3.0611379600 14.0909701700
> CA 2.8323524000 3.5547491300 12.7769585600
> HB -1.0801913200 1.7193498500 13.3703831600
> HA 3.1507442000 3.3531333000 15.7864690200
> FA 1.6530176300 2.6402582300 17.7752433500
> FA 0.5889685700 3.8023569000 19.2045030600
> FA 1.9762066000 2.3268712900 19.8659767300
> FA 0.3964288000 0.5775732000 21.6736305400
> FA -1.0070840000 2.1931737900 21.7082278800
> FA -1.5014597400 0.3224783700 22.6345659700
> OA 3.2675005200 4.7291479700 17.8557795400
> OB -0.9321492000 1.0604885700 19.2702609200
> CA 1.7625076100 3.2365490800 18.9414716100
> CD 2.8606420900 4.3077334500 18.9345979700
> CC 3.3413380100 4.7703268000 20.2142413600
> CB -1.4790525700 0.3871879600 20.2772497600
> CA -0.9017754700 0.8807991300 21.5912613700
> HB 3.0107682400 4.3932998500 20.9978367700
> HA -1.2201672700 0.6791833000 18.5817509100
> FA 1.5461669900 10.6621082300 5.1369032700
> FA 2.6102160500 6.4763069000 3.7076435700
> FA 1.2229780200 10.3487212900 3.0461698900
> FA 2.8027558200 8.5994232000 1.2385160900
> FA 4.2062686200 10.2150237900 1.2039187400
> FA 4.7006443600 8.3443283700 0.2775806600
> OA -0.0683159000 7.4030979700 5.0563670800
> OB 4.1313338200 9.0823385700 3.6418857100
> CA 1.4366770100 5.9104990800 3.9706750100
> CD 0.3385425300 6.9816834500 3.9775486500
> CC -0.1421533900 7.4442768000 2.6979052700
> CB 4.6782371900 8.4090379600 2.6348968600
> CA 4.1009600900 8.9026491300 1.3208852500
> HB 0.1884163700 7.0672498500 1.9143098500
> HA 4.4193518900 8.7010333000 4.3303957100
> FA 2.9216253200 7.9881582300 6.3191700400
> FA 1.8575762600 9.1502569000 7.7484297500
> FA 3.2448142900 7.6747712900 8.4099034200
> FA 1.6650364900 5.9254732000 10.2175572300
> FA 0.2615236900 7.5410737900 10.2521545700
> FA -0.2328520500 5.6703783700 11.1784926600
> OA 4.5361082100 10.0770479700 6.3997062300
> OB 0.3364584900 6.4083885700 7.8141876100
> CA 3.0311153000 8.5844490800 7.4853983000
> CD 4.1292497800 9.6556334500 7.4785246600
> CC 4.6099457000 10.1182268000 8.7581680500
> CB -0.2104448800 5.7350879600 8.8211764500
> CA 0.3668322200 6.2286991300 10.1351880600
> HB 4.2793759300 9.7411998500 9.5417634600
> HA 0.0484404200 6.0270833000 7.1256776000
> FA 0.2775593000 10.6621082300 16.5929765800
> FA 1.3416083600 6.4763069000 15.1637168800
> FA -0.0456296700 10.3487212900 14.5022432000
> FA 1.5341481300 8.5994232000 12.6945894000
> FA 2.9376609300 10.2150237900 12.6599920500
> FA 3.4320366700 8.3443283700 11.7336539700
> OA -1.3369235900 7.4030979700 16.5124403900
> OB 2.8627261300 9.0823385700 15.0979590200
> CA 0.1680693200 5.9104990800 15.4267483200
> CD -0.9300651600 6.9816834500 15.4336219600
> CC -1.4107610800 7.4442768000 14.1539785800
> CB 3.4096295000 8.4090379600 14.0909701700
> CA 2.8323524000 8.9026491300 12.7769585600
> HB -1.0801913200 7.0672498500 13.3703831600
> HA 3.1507442000 8.7010333000 15.7864690200
> FA 1.6530176300 7.9881582300 17.7752433500
> FA 0.5889685700 9.1502569000 19.2045030600
> FA 1.9762066000 7.6747712900 19.8659767300
> FA 0.3964288000 5.9254732000 21.6736305400
> FA -1.0070840000 7.5410737900 21.7082278800
> FA -1.5014597400 5.6703783700 22.6345659700
> OA 3.2675005200 10.0770479700 17.8557795400
> OB -0.9321492000 6.4083885700 19.2702609200
> CA 1.7625076100 8.5844490800 18.9414716100
> CD 2.8606420900 9.6556334500 18.9345979700
> CC 3.3413380100 10.1182268000 20.2142413600
> CB -1.4790525700 5.7350879600 20.2772497600
> CA -0.9017754700 6.2286991300 21.5912613700
> HB 3.0107682400 9.7411998500 20.9978367700
> HA -1.2201672700 6.0270833000 18.5817509100
> FA 1.5461669900 16.0100082300 5.1369032700
> FA 2.6102160500 11.8242069000 3.7076435700
> FA 1.2229780200 15.6966212900 3.0461698900
> FA 2.8027558200 13.9473232000 1.2385160900
> FA 4.2062686200 15.5629237900 1.2039187400
> FA 4.7006443600 13.6922283700 0.2775806600
> OA -0.0683159000 12.7509979700 5.0563670800
> OB 4.1313338200 14.4302385700 3.6418857100
> CA 1.4366770100 11.2583990800 3.9706750100
> CD 0.3385425300 12.3295834500 3.9775486500
> CC -0.1421533900 12.7921768000 2.6979052700
> CB 4.6782371900 13.7569379600 2.6348968600
> CA 4.1009600900 14.2505491300 1.3208852500
> HB 0.1884163700 12.4151498500 1.9143098500
> HA 4.4193518900 14.0489333000 4.3303957100
> FA 2.9216253200 13.3360582300 6.3191700400
> FA 1.8575762600 14.4981569000 7.7484297500
> FA 3.2448142900 13.0226712900 8.4099034200
> FA 1.6650364900 11.2733732000 10.2175572300
> FA 0.2615236900 12.8889737900 10.2521545700
> FA -0.2328520500 11.0182783700 11.1784926600
> OA 4.5361082100 15.4249479700 6.3997062300
> OB 0.3364584900 11.7562885700 7.8141876100
> CA 3.0311153000 13.9323490800 7.4853983000
> CD 4.1292497800 15.0035334500 7.4785246600
> CC 4.6099457000 15.4661268000 8.7581680500
> CB -0.2104448800 11.0829879600 8.8211764500
> CA 0.3668322200 11.5765991300 10.1351880600
> HB 4.2793759300 15.0890998500 9.5417634600
> HA 0.0484404200 11.3749833000 7.1256776000
> FA 0.2775593000 16.0100082300 16.5929765800
> FA 1.3416083600 11.8242069000 15.1637168800
> FA -0.0456296700 15.6966212900 14.5022432000
> FA 1.5341481300 13.9473232000 12.6945894000
> FA 2.9376609300 15.5629237900 12.6599920500
> FA 3.4320366700 13.6922283700 11.7336539700
> OA -1.3369235900 12.7509979700 16.5124403900
> OB 2.8627261300 14.4302385700 15.0979590200
> CA 0.1680693200 11.2583990800 15.4267483200
> CD -0.9300651600 12.3295834500 15.4336219600
> CC -1.4107610800 12.7921768000 14.1539785800
> CB 3.4096295000 13.7569379600 14.0909701700
> CA 2.8323524000 14.2505491300 12.7769585600
> HB -1.0801913200 12.4151498500 13.3703831600
> HA 3.1507442000 14.0489333000 15.7864690200
> FA 1.6530176300 13.3360582300 17.7752433500
> FA 0.5889685700 14.4981569000 19.2045030600
> FA 1.9762066000 13.0226712900 19.8659767300
> FA 0.3964288000 11.2733732000 21.6736305400
> FA -1.0070840000 12.8889737900 21.7082278800
> FA -1.5014597400 11.0182783700 22.6345659700
> OA 3.2675005200 15.4249479700 17.8557795400
> OB -0.9321492000 11.7562885700 19.2702609200
> CA 1.7625076100 13.9323490800 18.9414716100
> CD 2.8606420900 15.0035334500 18.9345979700
> CC 3.3413380100 15.4661268000 20.2142413600
> CB -1.4790525700 11.0829879600 20.2772497600
> CA -0.9017754700 11.5765991300 21.5912613700
> HB 3.0107682400 15.0890998500 20.9978367700
> HA -1.2201672700 11.3749833000 18.5817509100
> FA 1.5461669900 21.3579082300 5.1369032700
> FA 2.6102160500 17.1721069000 3.7076435700
> FA 1.2229780200 21.0445212900 3.0461698900
> FA 2.8027558200 19.2952232000 1.2385160900
> FA 4.2062686200 20.9108237900 1.2039187400
> FA 4.7006443600 19.0401283700 0.2775806600
> OA -0.0683159000 18.0988979700 5.0563670800
> OB 4.1313338200 19.7781385700 3.6418857100
> CA 1.4366770100 16.6062990800 3.9706750100
> CD 0.3385425300 17.6774834500 3.9775486500
> CC -0.1421533900 18.1400768000 2.6979052700
> CB 4.6782371900 19.1048379600 2.6348968600
> CA 4.1009600900 19.5984491300 1.3208852500
> HB 0.1884163700 17.7630498500 1.9143098500
> HA 4.4193518900 19.3968333000 4.3303957100
> FA 2.9216253200 18.6839582300 6.3191700400
> FA 1.8575762600 19.8460569000 7.7484297500
> FA 3.2448142900 18.3705712900 8.4099034200
> FA 1.6650364900 16.6212732000 10.2175572300
> FA 0.2615236900 18.2368737900 10.2521545700
> FA -0.2328520500 16.3661783700 11.1784926600
> OA 4.5361082100 20.7728479700 6.3997062300
> OB 0.3364584900 17.1041885700 7.8141876100
> CA 3.0311153000 19.2802490800 7.4853983000
> CD 4.1292497800 20.3514334500 7.4785246600
> CC 4.6099457000 20.8140268000 8.7581680500
> CB -0.2104448800 16.4308879600 8.8211764500
> CA 0.3668322200 16.9244991300 10.1351880600
> HB 4.2793759300 20.4369998500 9.5417634600
> HA 0.0484404200 16.7228833000 7.1256776000
> FA 0.2775593000 21.3579082300 16.5929765800
> FA 1.3416083600 17.1721069000 15.1637168800
> FA -0.0456296700 21.0445212900 14.5022432000
> FA 1.5341481300 19.2952232000 12.6945894000
> FA 2.9376609300 20.9108237900 12.6599920500
> FA 3.4320366700 19.0401283700 11.7336539700
> OA -1.3369235900 18.0988979700 16.5124403900
> OB 2.8627261300 19.7781385700 15.0979590200
> CA 0.1680693200 16.6062990800 15.4267483200
> CD -0.9300651600 17.6774834500 15.4336219600
> CC -1.4107610800 18.1400768000 14.1539785800
> CB 3.4096295000 19.1048379600 14.0909701700
> CA 2.8323524000 19.5984491300 12.7769585600
> HB -1.0801913200 17.7630498500 13.3703831600
> HA 3.1507442000 19.3968333000 15.7864690200
> FA 1.6530176300 18.6839582300 17.7752433500
> FA 0.5889685700 19.8460569000 19.2045030600
> FA 1.9762066000 18.3705712900 19.8659767300
> FA 0.3964288000 16.6212732000 21.6736305400
> FA -1.0070840000 18.2368737900 21.7082278800
> FA -1.5014597400 16.3661783700 22.6345659700
> OA 3.2675005200 20.7728479700 17.8557795400
> OB -0.9321492000 17.1041885700 19.2702609200
> CA 1.7625076100 19.2802490800 18.9414716100
> CD 2.8606420900 20.3514334500 18.9345979700
> CC 3.3413380100 20.8140268000 20.2142413600
> CB -1.4790525700 16.4308879600 20.2772497600
> CA -0.9017754700 16.9244991300 21.5912613700
> HB 3.0107682400 20.4369998500 20.9978367700
> HA -1.2201672700 16.7228833000 18.5817509100
> FA 7.2825669900 5.3142082300 5.1369032700
> FA 8.3466160500 1.1284069000 3.7076435700
> FA 6.9593780200 5.0008212900 3.0461698900
> FA 8.5391558200 3.2515232000 1.2385160900
> FA 9.9426686200 4.8671237900 1.2039187400
> FA 10.4370443600 2.9964283700 0.2775806600
> OA 5.6680841000 2.0551979700 5.0563670800
> OB 9.8677338200 3.7344385700 3.6418857100
> CA 7.1730770100 0.5625990800 3.9706750100
> CD 6.0749425300 1.6337834500 3.9775486500
> CC 5.5942466100 2.0963768000 2.6979052700
> CB 10.4146371900 3.0611379600 2.6348968600
> CA 9.8373600900 3.5547491300 1.3208852500
> HB 5.9248163700 1.7193498500 1.9143098500
> HA 10.1557518900 3.3531333000 4.3303957100
> FA 8.6580253200 2.6402582300 6.3191700400
> FA 7.5939762600 3.8023569000 7.7484297500
> FA 8.9812142900 2.3268712900 8.4099034200
> FA 7.4014364900 0.5775732000 10.2175572300
> FA 5.9979236900 2.1931737900 10.2521545700
> FA 5.5035479500 0.3224783700 11.1784926600
> OA 10.2725082100 4.7291479700 6.3997062300
> OB 6.0728584900 1.0604885700 7.8141876100
> CA 8.7675153000 3.2365490800 7.4853983000
> CD 9.8656497800 4.3077334500 7.4785246600
> CC 10.3463457000 4.7703268000 8.7581680500
> CB 5.5259551200 0.3871879600 8.8211764500
> CA 6.1032322200 0.8807991300 10.1351880600
> HB 10.0157759300 4.3932998500 9.5417634600
> HA 5.7848404200 0.6791833000 7.1256776000
> FA 6.0139593000 5.3142082300 16.5929765800
> FA 7.0780083600 1.1284069000 15.1637168800
> FA 5.6907703300 5.0008212900 14.5022432000
> FA 7.2705481300 3.2515232000 12.6945894000
> FA 8.6740609300 4.8671237900 12.6599920500
> FA 9.1684366700 2.9964283700 11.7336539700
> OA 4.3994764100 2.0551979700 16.5124403900
> OB 8.5991261300 3.7344385700 15.0979590200
> CA 5.9044693200 0.5625990800 15.4267483200
> CD 4.8063348400 1.6337834500 15.4336219600
> CC 4.3256389200 2.0963768000 14.1539785800
> CB 9.1460295000 3.0611379600 14.0909701700
> CA 8.5687524000 3.5547491300 12.7769585600
> HB 4.6562086800 1.7193498500 13.3703831600
> HA 8.8871442000 3.3531333000 15.7864690200
> FA 7.3894176300 2.6402582300 17.7752433500
> FA 6.3253685700 3.8023569000 19.2045030600
> FA 7.7126066000 2.3268712900 19.8659767300
> FA 6.1328288000 0.5775732000 21.6736305400
> FA 4.7293160000 2.1931737900 21.7082278800
> FA 4.2349402600 0.3224783700 22.6345659700
> OA 9.0039005200 4.7291479700 17.8557795400
> OB 4.8042508000 1.0604885700 19.2702609200
> CA 7.4989076100 3.2365490800 18.9414716100
> CD 8.5970420900 4.3077334500 18.9345979700
> CC 9.0777380100 4.7703268000 20.2142413600
> CB 4.2573474300 0.3871879600 20.2772497600
> CA 4.8346245300 0.8807991300 21.5912613700
> HB 8.7471682400 4.3932998500 20.9978367700
> HA 4.5162327300 0.6791833000 18.5817509100
> FA 7.2825669900 10.6621082300 5.1369032700
> FA 8.3466160500 6.4763069000 3.7076435700
> FA 6.9593780200 10.3487212900 3.0461698900
> FA 8.5391558200 8.5994232000 1.2385160900
> FA 9.9426686200 10.2150237900 1.2039187400
> FA 10.4370443600 8.3443283700 0.2775806600
> OA 5.6680841000 7.4030979700 5.0563670800
> OB 9.8677338200 9.0823385700 3.6418857100
> CA 7.1730770100 5.9104990800 3.9706750100
> CD 6.0749425300 6.9816834500 3.9775486500
> CC 5.5942466100 7.4442768000 2.6979052700
> CB 10.4146371900 8.4090379600 2.6348968600
> CA 9.8373600900 8.9026491300 1.3208852500
> HB 5.9248163700 7.0672498500 1.9143098500
> HA 10.1557518900 8.7010333000 4.3303957100
> FA 8.6580253200 7.9881582300 6.3191700400
> FA 7.5939762600 9.1502569000 7.7484297500
> FA 8.9812142900 7.6747712900 8.4099034200
> FA 7.4014364900 5.9254732000 10.2175572300
> FA 5.9979236900 7.5410737900 10.2521545700
> FA 5.5035479500 5.6703783700 11.1784926600
> OA 10.2725082100 10.0770479700 6.3997062300
> OB 6.0728584900 6.4083885700 7.8141876100
> CA 8.7675153000 8.5844490800 7.4853983000
> CD 9.8656497800 9.6556334500 7.4785246600
> CC 10.3463457000 10.1182268000 8.7581680500
> CB 5.5259551200 5.7350879600 8.8211764500
> CA 6.1032322200 6.2286991300 10.1351880600
> HB 10.0157759300 9.7411998500 9.5417634600
> HA 5.7848404200 6.0270833000 7.1256776000
> FA 6.0139593000 10.6621082300 16.5929765800
> FA 7.0780083600 6.4763069000 15.1637168800
> FA 5.6907703300 10.3487212900 14.5022432000
> FA 7.2705481300 8.5994232000 12.6945894000
> FA 8.6740609300 10.2150237900 12.6599920500
> FA 9.1684366700 8.3443283700 11.7336539700
> OA 4.3994764100 7.4030979700 16.5124403900
> OB 8.5991261300 9.0823385700 15.0979590200
> CA 5.9044693200 5.9104990800 15.4267483200
> CD 4.8063348400 6.9816834500 15.4336219600
> CC 4.3256389200 7.4442768000 14.1539785800
> CB 9.1460295000 8.4090379600 14.0909701700
> CA 8.5687524000 8.9026491300 12.7769585600
> HB 4.6562086800 7.0672498500 13.3703831600
> HA 8.8871442000 8.7010333000 15.7864690200
> FA 7.3894176300 7.9881582300 17.7752433500
> FA 6.3253685700 9.1502569000 19.2045030600
> FA 7.7126066000 7.6747712900 19.8659767300
> FA 6.1328288000 5.9254732000 21.6736305400
> FA 4.7293160000 7.5410737900 21.7082278800
> FA 4.2349402600 5.6703783700 22.6345659700
> OA 9.0039005200 10.0770479700 17.8557795400
> OB 4.8042508000 6.4083885700 19.2702609200
> CA 7.4989076100 8.5844490800 18.9414716100
> CD 8.5970420900 9.6556334500 18.9345979700
> CC 9.0777380100 10.1182268000 20.2142413600
> CB 4.2573474300 5.7350879600 20.2772497600
> CA 4.8346245300 6.2286991300 21.5912613700
> HB 8.7471682400 9.7411998500 20.9978367700
> HA 4.5162327300 6.0270833000 18.5817509100
> FA 7.2825669900 16.0100082300 5.1369032700
> FA 8.3466160500 11.8242069000 3.7076435700
> FA 6.9593780200 15.6966212900 3.0461698900
> FA 8.5391558200 13.9473232000 1.2385160900
> FA 9.9426686200 15.5629237900 1.2039187400
> FA 10.4370443600 13.6922283700 0.2775806600
> OA 5.6680841000 12.7509979700 5.0563670800
> OB 9.8677338200 14.4302385700 3.6418857100
> CA 7.1730770100 11.2583990800 3.9706750100
> CD 6.0749425300 12.3295834500 3.9775486500
> CC 5.5942466100 12.7921768000 2.6979052700
> CB 10.4146371900 13.7569379600 2.6348968600
> CA 9.8373600900 14.2505491300 1.3208852500
> HB 5.9248163700 12.4151498500 1.9143098500
> HA 10.1557518900 14.0489333000 4.3303957100
> FA 8.6580253200 13.3360582300 6.3191700400
> FA 7.5939762600 14.4981569000 7.7484297500
> FA 8.9812142900 13.0226712900 8.4099034200
> FA 7.4014364900 11.2733732000 10.2175572300
> FA 5.9979236900 12.8889737900 10.2521545700
> FA 5.5035479500 11.0182783700 11.1784926600
> OA 10.2725082100 15.4249479700 6.3997062300
> OB 6.0728584900 11.7562885700 7.8141876100
> CA 8.7675153000 13.9323490800 7.4853983000
> CD 9.8656497800 15.0035334500 7.4785246600
> CC 10.3463457000 15.4661268000 8.7581680500
> CB 5.5259551200 11.0829879600 8.8211764500
> CA 6.1032322200 11.5765991300 10.1351880600
> HB 10.0157759300 15.0890998500 9.5417634600
> HA 5.7848404200 11.3749833000 7.1256776000
> FA 6.0139593000 16.0100082300 16.5929765800
> FA 7.0780083600 11.8242069000 15.1637168800
> FA 5.6907703300 15.6966212900 14.5022432000
> FA 7.2705481300 13.9473232000 12.6945894000
> FA 8.6740609300 15.5629237900 12.6599920500
> FA 9.1684366700 13.6922283700 11.7336539700
> OA 4.3994764100 12.7509979700 16.5124403900
> OB 8.5991261300 14.4302385700 15.0979590200
> CA 5.9044693200 11.2583990800 15.4267483200
> CD 4.8063348400 12.3295834500 15.4336219600
> CC 4.3256389200 12.7921768000 14.1539785800
> CB 9.1460295000 13.7569379600 14.0909701700
> CA 8.5687524000 14.2505491300 12.7769585600
> HB 4.6562086800 12.4151498500 13.3703831600
> HA 8.8871442000 14.0489333000 15.7864690200
> FA 7.3894176300 13.3360582300 17.7752433500
> FA 6.3253685700 14.4981569000 19.2045030600
> FA 7.7126066000 13.0226712900 19.8659767300
> FA 6.1328288000 11.2733732000 21.6736305400
> FA 4.7293160000 12.8889737900 21.7082278800
> FA 4.2349402600 11.0182783700 22.6345659700
> OA 9.0039005200 15.4249479700 17.8557795400
> OB 4.8042508000 11.7562885700 19.2702609200
> CA 7.4989076100 13.9323490800 18.9414716100
> CD 8.5970420900 15.0035334500 18.9345979700
> CC 9.0777380100 15.4661268000 20.2142413600
> CB 4.2573474300 11.0829879600 20.2772497600
> CA 4.8346245300 11.5765991300 21.5912613700
> HB 8.7471682400 15.0890998500 20.9978367700
> HA 4.5162327300 11.3749833000 18.5817509100
> FA 7.2825669900 21.3579082300 5.1369032700
> FA 8.3466160500 17.1721069000 3.7076435700
> FA 6.9593780200 21.0445212900 3.0461698900
> FA 8.5391558200 19.2952232000 1.2385160900
> FA 9.9426686200 20.9108237900 1.2039187400
> FA 10.4370443600 19.0401283700 0.2775806600
> OA 5.6680841000 18.0988979700 5.0563670800
> OB 9.8677338200 19.7781385700 3.6418857100
> CA 7.1730770100 16.6062990800 3.9706750100
> CD 6.0749425300 17.6774834500 3.9775486500
> CC 5.5942466100 18.1400768000 2.6979052700
> CB 10.4146371900 19.1048379600 2.6348968600
> CA 9.8373600900 19.5984491300 1.3208852500
> HB 5.9248163700 17.7630498500 1.9143098500
> HA 10.1557518900 19.3968333000 4.3303957100
> FA 8.6580253200 18.6839582300 6.3191700400
> FA 7.5939762600 19.8460569000 7.7484297500
> FA 8.9812142900 18.3705712900 8.4099034200
> FA 7.4014364900 16.6212732000 10.2175572300
> FA 5.9979236900 18.2368737900 10.2521545700
> FA 5.5035479500 16.3661783700 11.1784926600
> OA 10.2725082100 20.7728479700 6.3997062300
> OB 6.0728584900 17.1041885700 7.8141876100
> CA 8.7675153000 19.2802490800 7.4853983000
> CD 9.8656497800 20.3514334500 7.4785246600
> CC 10.3463457000 20.8140268000 8.7581680500
> CB 5.5259551200 16.4308879600 8.8211764500
> CA 6.1032322200 16.9244991300 10.1351880600
> HB 10.0157759300 20.4369998500 9.5417634600
> HA 5.7848404200 16.7228833000 7.1256776000
> FA 6.0139593000 21.3579082300 16.5929765800
> FA 7.0780083600 17.1721069000 15.1637168800
> FA 5.6907703300 21.0445212900 14.5022432000
> FA 7.2705481300 19.2952232000 12.6945894000
> FA 8.6740609300 20.9108237900 12.6599920500
> FA 9.1684366700 19.0401283700 11.7336539700
> OA 4.3994764100 18.0988979700 16.5124403900
> OB 8.5991261300 19.7781385700 15.0979590200
> CA 5.9044693200 16.6062990800 15.4267483200
> CD 4.8063348400 17.6774834500 15.4336219600
> CC 4.3256389200 18.1400768000 14.1539785800
> CB 9.1460295000 19.1048379600 14.0909701700
> CA 8.5687524000 19.5984491300 12.7769585600
> HB 4.6562086800 17.7630498500 13.3703831600
> HA 8.8871442000 19.3968333000 15.7864690200
> FA 7.3894176300 18.6839582300 17.7752433500
> FA 6.3253685700 19.8460569000 19.2045030600
> FA 7.7126066000 18.3705712900 19.8659767300
> FA 6.1328288000 16.6212732000 21.6736305400
> FA 4.7293160000 18.2368737900 21.7082278800
> FA 4.2349402600 16.3661783700 22.6345659700
> OA 9.0039005200 20.7728479700 17.8557795400
> OB 4.8042508000 17.1041885700 19.2702609200
> CA 7.4989076100 19.2802490800 18.9414716100
> CD 8.5970420900 20.3514334500 18.9345979700
> CC 9.0777380100 20.8140268000 20.2142413600
> CB 4.2573474300 16.4308879600 20.2772497600
> CA 4.8346245300 16.9244991300 21.5912613700
> HB 8.7471682400 20.4369998500 20.9978367700
> HA 4.5162327300 16.7228833000 18.5817509100
> FA 13.0189669900 5.3142082300 5.1369032700
> FA 14.0830160500 1.1284069000 3.7076435700
> FA 12.6957780200 5.0008212900 3.0461698900
> FA 14.2755558200 3.2515232000 1.2385160900
> FA 15.6790686200 4.8671237900 1.2039187400
> FA 16.1734443600 2.9964283700 0.2775806600
> OA 11.4044841000 2.0551979700 5.0563670800
> OB 15.6041338200 3.7344385700 3.6418857100
> CA 12.9094770100 0.5625990800 3.9706750100
> CD 11.8113425300 1.6337834500 3.9775486500
> CC 11.3306466100 2.0963768000 2.6979052700
> CB 16.1510371900 3.0611379600 2.6348968600
> CA 15.5737600900 3.5547491300 1.3208852500
> HB 11.6612163700 1.7193498500 1.9143098500
> HA 15.8921518900 3.3531333000 4.3303957100
> FA 14.3944253200 2.6402582300 6.3191700400
> FA 13.3303762600 3.8023569000 7.7484297500
> FA 14.7176142900 2.3268712900 8.4099034200
> FA 13.1378364900 0.5775732000 10.2175572300
> FA 11.7343236900 2.1931737900 10.2521545700
> FA 11.2399479500 0.3224783700 11.1784926600
> OA 16.0089082100 4.7291479700 6.3997062300
> OB 11.8092584900 1.0604885700 7.8141876100
> CA 14.5039153000 3.2365490800 7.4853983000
> CD 15.6020497800 4.3077334500 7.4785246600
> CC 16.0827457000 4.7703268000 8.7581680500
> CB 11.2623551200 0.3871879600 8.8211764500
> CA 11.8396322200 0.8807991300 10.1351880600
> HB 15.7521759300 4.3932998500 9.5417634600
> HA 11.5212404200 0.6791833000 7.1256776000
> FA 11.7503593000 5.3142082300 16.5929765800
> FA 12.8144083600 1.1284069000 15.1637168800
> FA 11.4271703300 5.0008212900 14.5022432000
> FA 13.0069481300 3.2515232000 12.6945894000
> FA 14.4104609300 4.8671237900 12.6599920500
> FA 14.9048366700 2.9964283700 11.7336539700
> OA 10.1358764100 2.0551979700 16.5124403900
> OB 14.3355261300 3.7344385700 15.0979590200
> CA 11.6408693200 0.5625990800 15.4267483200
> CD 10.5427348400 1.6337834500 15.4336219600
> CC 10.0620389200 2.0963768000 14.1539785800
> CB 14.8824295000 3.0611379600 14.0909701700
> CA 14.3051524000 3.5547491300 12.7769585600
> HB 10.3926086800 1.7193498500 13.3703831600
> HA 14.6235442000 3.3531333000 15.7864690200
> FA 13.1258176300 2.6402582300 17.7752433500
> FA 12.0617685700 3.8023569000 19.2045030600
> FA 13.4490066000 2.3268712900 19.8659767300
> FA 11.8692288000 0.5775732000 21.6736305400
> FA 10.4657160000 2.1931737900 21.7082278800
> FA 9.9713402600 0.3224783700 22.6345659700
> OA 14.7403005200 4.7291479700 17.8557795400
> OB 10.5406508000 1.0604885700 19.2702609200
> CA 13.2353076100 3.2365490800 18.9414716100
> CD 14.3334420900 4.3077334500 18.9345979700
> CC 14.8141380100 4.7703268000 20.2142413600
> CB 9.9937474300 0.3871879600 20.2772497600
> CA 10.5710245300 0.8807991300 21.5912613700
> HB 14.4835682400 4.3932998500 20.9978367700
> HA 10.2526327300 0.6791833000 18.5817509100
> FA 13.0189669900 10.6621082300 5.1369032700
> FA 14.0830160500 6.4763069000 3.7076435700
> FA 12.6957780200 10.3487212900 3.0461698900
> FA 14.2755558200 8.5994232000 1.2385160900
> FA 15.6790686200 10.2150237900 1.2039187400
> FA 16.1734443600 8.3443283700 0.2775806600
> OA 11.4044841000 7.4030979700 5.0563670800
> OB 15.6041338200 9.0823385700 3.6418857100
> CA 12.9094770100 5.9104990800 3.9706750100
> CD 11.8113425300 6.9816834500 3.9775486500
> CC 11.3306466100 7.4442768000 2.6979052700
> CB 16.1510371900 8.4090379600 2.6348968600
> CA 15.5737600900 8.9026491300 1.3208852500
> HB 11.6612163700 7.0672498500 1.9143098500
> HA 15.8921518900 8.7010333000 4.3303957100
> FA 14.3944253200 7.9881582300 6.3191700400
> FA 13.3303762600 9.1502569000 7.7484297500
> FA 14.7176142900 7.6747712900 8.4099034200
> FA 13.1378364900 5.9254732000 10.2175572300
> FA 11.7343236900 7.5410737900 10.2521545700
> FA 11.2399479500 5.6703783700 11.1784926600
> OA 16.0089082100 10.0770479700 6.3997062300
> OB 11.8092584900 6.4083885700 7.8141876100
> CA 14.5039153000 8.5844490800 7.4853983000
> CD 15.6020497800 9.6556334500 7.4785246600
> CC 16.0827457000 10.1182268000 8.7581680500
> CB 11.2623551200 5.7350879600 8.8211764500
> CA 11.8396322200 6.2286991300 10.1351880600
> HB 15.7521759300 9.7411998500 9.5417634600
> HA 11.5212404200 6.0270833000 7.1256776000
> FA 11.7503593000 10.6621082300 16.5929765800
> FA 12.8144083600 6.4763069000 15.1637168800
> FA 11.4271703300 10.3487212900 14.5022432000
> FA 13.0069481300 8.5994232000 12.6945894000
> FA 14.4104609300 10.2150237900 12.6599920500
> FA 14.9048366700 8.3443283700 11.7336539700
> OA 10.1358764100 7.4030979700 16.5124403900
> OB 14.3355261300 9.0823385700 15.0979590200
> CA 11.6408693200 5.9104990800 15.4267483200
> CD 10.5427348400 6.9816834500 15.4336219600
> CC 10.0620389200 7.4442768000 14.1539785800
> CB 14.8824295000 8.4090379600 14.0909701700
> CA 14.3051524000 8.9026491300 12.7769585600
> HB 10.3926086800 7.0672498500 13.3703831600
> HA 14.6235442000 8.7010333000 15.7864690200
> FA 13.1258176300 7.9881582300 17.7752433500
> FA 12.0617685700 9.1502569000 19.2045030600
> FA 13.4490066000 7.6747712900 19.8659767300
> FA 11.8692288000 5.9254732000 21.6736305400
> FA 10.4657160000 7.5410737900 21.7082278800
> FA 9.9713402600 5.6703783700 22.6345659700
> OA 14.7403005200 10.0770479700 17.8557795400
> OB 10.5406508000 6.4083885700 19.2702609200
> CA 13.2353076100 8.5844490800 18.9414716100
> CD 14.3334420900 9.6556334500 18.9345979700
> CC 14.8141380100 10.1182268000 20.2142413600
> CB 9.9937474300 5.7350879600 20.2772497600
> CA 10.5710245300 6.2286991300 21.5912613700
> HB 14.4835682400 9.7411998500 20.9978367700
> HA 10.2526327300 6.0270833000 18.5817509100
> FA 13.0189669900 16.0100082300 5.1369032700
> FA 14.0830160500 11.8242069000 3.7076435700
> FA 12.6957780200 15.6966212900 3.0461698900
> F 14.2755558200 13.9473232000 1.2385160900
> F 15.6790686200 15.5629237900 1.2039187400
> F 16.1734443600 13.6922283700 0.2775806600
> OA 11.4044841000 12.7509979700 5.0563670800
> O 15.6041338200 14.4302385700 3.6418857100
> CA 12.9094770100 11.2583990800 3.9706750100
> CD 11.8113425300 12.3295834500 3.9775486500
> CC 11.3306466100 12.7921768000 2.6979052700
> C 16.1510371900 13.7569379600 2.6348968600
> C 15.5737600900 14.2505491300 1.3208852500
> HB 11.6612163700 12.4151498500 1.9143098500
> H 15.8921518900 14.0489333000 4.3303957100
> FA 14.3944253200 13.3360582300 6.3191700400
> FA 13.3303762600 14.4981569000 7.7484297500
> FA 14.7176142900 13.0226712900 8.4099034200
> FA 13.1378364900 11.2733732000 10.2175572300
> FA 11.7343236900 12.8889737900 10.2521545700
> FA 11.2399479500 11.0182783700 11.1784926600
> OA 16.0089082100 15.4249479700 6.3997062300
> OB 11.8092584900 11.7562885700 7.8141876100
> CA 14.5039153000 13.9323490800 7.4853983000
> CD 15.6020497800 15.0035334500 7.4785246600
> CC 16.0827457000 15.4661268000 8.7581680500
> CB 11.2623551200 11.0829879600 8.8211764500
> CA 11.8396322200 11.5765991300 10.1351880600
> HB 15.7521759300 15.0890998500 9.5417634600
> HA 11.5212404200 11.3749833000 7.1256776000
> FA 11.7503593000 16.0100082300 16.5929765800
> FA 12.8144083600 11.8242069000 15.1637168800
> FA 11.4271703300 15.6966212900 14.5022432000
> FA 13.0069481300 13.9473232000 12.6945894000
> FA 14.4104609300 15.5629237900 12.6599920500
> FA 14.9048366700 13.6922283700 11.7336539700
> OA 10.1358764100 12.7509979700 16.5124403900
> OB 14.3355261300 14.4302385700 15.0979590200
> CA 11.6408693200 11.2583990800 15.4267483200
> CD 10.5427348400 12.3295834500 15.4336219600
> CC 10.0620389200 12.7921768000 14.1539785800
> CB 14.8824295000 13.7569379600 14.0909701700
> CA 14.3051524000 14.2505491300 12.7769585600
> HB 10.3926086800 12.4151498500 13.3703831600
> HA 14.6235442000 14.0489333000 15.7864690200
> FA 13.1258176300 13.3360582300 17.7752433500
> FA 12.0617685700 14.4981569000 19.2045030600
> FA 13.4490066000 13.0226712900 19.8659767300
> FA 11.8692288000 11.2733732000 21.6736305400
> FA 10.4657160000 12.8889737900 21.7082278800
> FA 9.9713402600 11.0182783700 22.6345659700
> OA 14.7403005200 15.4249479700 17.8557795400
> OB 10.5406508000 11.7562885700 19.2702609200
> CA 13.2353076100 13.9323490800 18.9414716100
> CD 14.3334420900 15.0035334500 18.9345979700
> CC 14.8141380100 15.4661268000 20.2142413600
> CB 9.9937474300 11.0829879600 20.2772497600
> CA 10.5710245300 11.5765991300 21.5912613700
> HB 14.4835682400 15.0890998500 20.9978367700
> HA 10.2526327300 11.3749833000 18.5817509100
> FA 13.0189669900 21.3579082300 5.1369032700
> FA 14.0830160500 17.1721069000 3.7076435700
> FA 12.6957780200 21.0445212900 3.0461698900
> FA 14.2755558200 19.2952232000 1.2385160900
> FA 15.6790686200 20.9108237900 1.2039187400
> FA 16.1734443600 19.0401283700 0.2775806600
> OA 11.4044841000 18.0988979700 5.0563670800
> OB 15.6041338200 19.7781385700 3.6418857100
> CA 12.9094770100 16.6062990800 3.9706750100
> CD 11.8113425300 17.6774834500 3.9775486500
> CC 11.3306466100 18.1400768000 2.6979052700
> CB 16.1510371900 19.1048379600 2.6348968600
> CA 15.5737600900 19.5984491300 1.3208852500
> HB 11.6612163700 17.7630498500 1.9143098500
> HA 15.8921518900 19.3968333000 4.3303957100
> FA 14.3944253200 18.6839582300 6.3191700400
> FA 13.3303762600 19.8460569000 7.7484297500
> FA 14.7176142900 18.3705712900 8.4099034200
> FA 13.1378364900 16.6212732000 10.2175572300
> FA 11.7343236900 18.2368737900 10.2521545700
> FA 11.2399479500 16.3661783700 11.1784926600
> OA 16.0089082100 20.7728479700 6.3997062300
> OB 11.8092584900 17.1041885700 7.8141876100
> CA 14.5039153000 19.2802490800 7.4853983000
> CD 15.6020497800 20.3514334500 7.4785246600
> CC 16.0827457000 20.8140268000 8.7581680500
> CB 11.2623551200 16.4308879600 8.8211764500
> CA 11.8396322200 16.9244991300 10.1351880600
> HB 15.7521759300 20.4369998500 9.5417634600
> HA 11.5212404200 16.7228833000 7.1256776000
> FA 11.7503593000 21.3579082300 16.5929765800
> FA 12.8144083600 17.1721069000 15.1637168800
> FA 11.4271703300 21.0445212900 14.5022432000
> FA 13.0069481300 19.2952232000 12.6945894000
> FA 14.4104609300 20.9108237900 12.6599920500
> FA 14.9048366700 19.0401283700 11.7336539700
> OA 10.1358764100 18.0988979700 16.5124403900
> OB 14.3355261300 19.7781385700 15.0979590200
> CA 11.6408693200 16.6062990800 15.4267483200
> CD 10.5427348400 17.6774834500 15.4336219600
> CC 10.0620389200 18.1400768000 14.1539785800
> CB 14.8824295000 19.1048379600 14.0909701700
> CA 14.3051524000 19.5984491300 12.7769585600
> HB 10.3926086800 17.7630498500 13.3703831600
> HA 14.6235442000 19.3968333000 15.7864690200
> FA 13.1258176300 18.6839582300 17.7752433500
> FA 12.0617685700 19.8460569000 19.2045030600
> FA 13.4490066000 18.3705712900 19.8659767300
> FA 11.8692288000 16.6212732000 21.6736305400
> FA 10.4657160000 18.2368737900 21.7082278800
> FA 9.9713402600 16.3661783700 22.6345659700
> OA 14.7403005200 20.7728479700 17.8557795400
> OB 10.5406508000 17.1041885700 19.2702609200
> CA 13.2353076100 19.2802490800 18.9414716100
> CD 14.3334420900 20.3514334500 18.9345979700
> CC 14.8141380100 20.8140268000 20.2142413600
> CB 9.9937474300 16.4308879600 20.2772497600
> CA 10.5710245300 16.9244991300 21.5912613700
> HB 14.4835682400 20.4369998500 20.9978367700
> HA 10.2526327300 16.7228833000 18.5817509100
> FA 18.7553669900 5.3142082300 5.1369032700
> FA 19.8194160500 1.1284069000 3.7076435700
> FA 18.4321780200 5.0008212900 3.0461698900
> FA 20.0119558200 3.2515232000 1.2385160900
> FA 21.4154686200 4.8671237900 1.2039187400
> FA 21.9098443600 2.9964283700 0.2775806600
> OA 17.1408841000 2.0551979700 5.0563670800
> OB 21.3405338200 3.7344385700 3.6418857100
> CA 18.6458770100 0.5625990800 3.9706750100
> CD 17.5477425300 1.6337834500 3.9775486500
> CC 17.0670466100 2.0963768000 2.6979052700
> CB 21.8874371900 3.0611379600 2.6348968600
> CA 21.3101600900 3.5547491300 1.3208852500
> HB 17.3976163700 1.7193498500 1.9143098500
> HA 21.6285518900 3.3531333000 4.3303957100
> FA 20.1308253200 2.6402582300 6.3191700400
> FA 19.0667762600 3.8023569000 7.7484297500
> FA 20.4540142900 2.3268712900 8.4099034200
> FA 18.8742364900 0.5775732000 10.2175572300
> FA 17.4707236900 2.1931737900 10.2521545700
> FA 16.9763479500 0.3224783700 11.1784926600
> OA 21.7453082100 4.7291479700 6.3997062300
> OB 17.5456584900 1.0604885700 7.8141876100
> CA 20.2403153000 3.2365490800 7.4853983000
> CD 21.3384497800 4.3077334500 7.4785246600
> CC 21.8191457000 4.7703268000 8.7581680500
> CB 16.9987551200 0.3871879600 8.8211764500
> CA 17.5760322200 0.8807991300 10.1351880600
> HB 21.4885759300 4.3932998500 9.5417634600
> HA 17.2576404200 0.6791833000 7.1256776000
> FA 17.4867593000 5.3142082300 16.5929765800
> FA 18.5508083600 1.1284069000 15.1637168800
> FA 17.1635703300 5.0008212900 14.5022432000
> FA 18.7433481300 3.2515232000 12.6945894000
> FA 20.1468609300 4.8671237900 12.6599920500
> FA 20.6412366700 2.9964283700 11.7336539700
> OA 15.8722764100 2.0551979700 16.5124403900
> OB 20.0719261300 3.7344385700 15.0979590200
> CA 17.3772693200 0.5625990800 15.4267483200
> CD 16.2791348400 1.6337834500 15.4336219600
> CC 15.7984389200 2.0963768000 14.1539785800
> CB 20.6188295000 3.0611379600 14.0909701700
> CA 20.0415524000 3.5547491300 12.7769585600
> HB 16.1290086800 1.7193498500 13.3703831600
> HA 20.3599442000 3.3531333000 15.7864690200
> FA 18.8622176300 2.6402582300 17.7752433500
> FA 17.7981685700 3.8023569000 19.2045030600
> FA 19.1854066000 2.3268712900 19.8659767300
> FA 17.6056288000 0.5775732000 21.6736305400
> FA 16.2021160000 2.1931737900 21.7082278800
> FA 15.7077402600 0.3224783700 22.6345659700
> OA 20.4767005200 4.7291479700 17.8557795400
> OB 16.2770508000 1.0604885700 19.2702609200
> CA 18.9717076100 3.2365490800 18.9414716100
> CD 20.0698420900 4.3077334500 18.9345979700
> CC 20.5505380100 4.7703268000 20.2142413600
> CB 15.7301474300 0.3871879600 20.2772497600
> CA 16.3074245300 0.8807991300 21.5912613700
> HB 20.2199682400 4.3932998500 20.9978367700
> HA 15.9890327300 0.6791833000 18.5817509100
> F 18.7553669900 10.6621082300 5.1369032700
> FA 19.8194160500 6.4763069000 3.7076435700
> F 18.4321780200 10.3487212900 3.0461698900
> FA 20.0119558200 8.5994232000 1.2385160900
> FA 21.4154686200 10.2150237900 1.2039187400
> FA 21.9098443600 8.3443283700 0.2775806600
> OA 17.1408841000 7.4030979700 5.0563670800
> OB 21.3405338200 9.0823385700 3.6418857100
> CA 18.6458770100 5.9104990800 3.9706750100
> CD 17.5477425300 6.9816834500 3.9775486500
> CC 17.0670466100 7.4442768000 2.6979052700
> CB 21.8874371900 8.4090379600 2.6348968600
> CA 21.3101600900 8.9026491300 1.3208852500
> HB 17.3976163700 7.0672498500 1.9143098500
> HA 21.6285518900 8.7010333000 4.3303957100
> FA 20.1308253200 7.9881582300 6.3191700400
> FA 19.0667762600 9.1502569000 7.7484297500
> FA 20.4540142900 7.6747712900 8.4099034200
> FA 18.8742364900 5.9254732000 10.2175572300
> FA 17.4707236900 7.5410737900 10.2521545700
> FA 16.9763479500 5.6703783700 11.1784926600
> OA 21.7453082100 10.0770479700 6.3997062300
> OB 17.5456584900 6.4083885700 7.8141876100
> CA 20.2403153000 8.5844490800 7.4853983000
> CD 21.3384497800 9.6556334500 7.4785246600
> CC 21.8191457000 10.1182268000 8.7581680500
> CB 16.9987551200 5.7350879600 8.8211764500
> CA 17.5760322200 6.2286991300 10.1351880600
> HB 21.4885759300 9.7411998500 9.5417634600
> HA 17.2576404200 6.0270833000 7.1256776000
> FA 17.4867593000 10.6621082300 16.5929765800
> FA 18.5508083600 6.4763069000 15.1637168800
> FA 17.1635703300 10.3487212900 14.5022432000
> FA 18.7433481300 8.5994232000 12.6945894000
> FA 20.1468609300 10.2150237900 12.6599920500
> FA 20.6412366700 8.3443283700 11.7336539700
> OA 15.8722764100 7.4030979700 16.5124403900
> OB 20.0719261300 9.0823385700 15.0979590200
> CA 17.3772693200 5.9104990800 15.4267483200
> CD 16.2791348400 6.9816834500 15.4336219600
> CC 15.7984389200 7.4442768000 14.1539785800
> CB 20.6188295000 8.4090379600 14.0909701700
> CA 20.0415524000 8.9026491300 12.7769585600
> HB 16.1290086800 7.0672498500 13.3703831600
> HA 20.3599442000 8.7010333000 15.7864690200
> FA 18.8622176300 7.9881582300 17.7752433500
> FA 17.7981685700 9.1502569000 19.2045030600
> FA 19.1854066000 7.6747712900 19.8659767300
> FA 17.6056288000 5.9254732000 21.6736305400
> FA 16.2021160000 7.5410737900 21.7082278800
> FA 15.7077402600 5.6703783700 22.6345659700
> OA 20.4767005200 10.0770479700 17.8557795400
> OB 16.2770508000 6.4083885700 19.2702609200
> CA 18.9717076100 8.5844490800 18.9414716100
> CD 20.0698420900 9.6556334500 18.9345979700
> CC 20.5505380100 10.1182268000 20.2142413600
> CB 15.7301474300 5.7350879600 20.2772497600
> CA 16.3074245300 6.2286991300 21.5912613700
> HB 20.2199682400 9.7411998500 20.9978367700
> HA 15.9890327300 6.0270833000 18.5817509100
> FA 18.7553669900 16.0100082300 5.1369032700
> F 19.8194160500 11.8242069000 3.7076435700
> FA 18.4321780200 15.6966212900 3.0461698900
> FA 20.0119558200 13.9473232000 1.2385160900
> FA 21.4154686200 15.5629237900 1.2039187400
> FA 21.9098443600 13.6922283700 0.2775806600
> O 17.1408841000 12.7509979700 5.0563670800
> OB 21.3405338200 14.4302385700 3.6418857100
> C 18.6458770100 11.2583990800 3.9706750100
> C 17.5477425300 12.3295834500 3.9775486500
> C 17.0670466100 12.7921768000 2.6979052700
> CB 21.8874371900 13.7569379600 2.6348968600
> CA 21.3101600900 14.2505491300 1.3208852500
> H 17.3976163700 12.4151498500 1.9143098500
> HA 21.6285518900 14.0489333000 4.3303957100
> FA 20.1308253200 13.3360582300 6.3191700400
> FA 19.0667762600 14.4981569000 7.7484297500
> FA 20.4540142900 13.0226712900 8.4099034200
> FA 18.8742364900 11.2733732000 10.2175572300
> FA 17.4707236900 12.8889737900 10.2521545700
> FA 16.9763479500 11.0182783700 11.1784926600
> OA 21.7453082100 15.4249479700 6.3997062300
> OB 17.5456584900 11.7562885700 7.8141876100
> CA 20.2403153000 13.9323490800 7.4853983000
> CD 21.3384497800 15.0035334500 7.4785246600
> CC 21.8191457000 15.4661268000 8.7581680500
> CB 16.9987551200 11.0829879600 8.8211764500
> CA 17.5760322200 11.5765991300 10.1351880600
> HB 21.4885759300 15.0890998500 9.5417634600
> HA 17.2576404200 11.3749833000 7.1256776000
> FA 17.4867593000 16.0100082300 16.5929765800
> FA 18.5508083600 11.8242069000 15.1637168800
> FA 17.1635703300 15.6966212900 14.5022432000
> FA 18.7433481300 13.9473232000 12.6945894000
> FA 20.1468609300 15.5629237900 12.6599920500
> FA 20.6412366700 13.6922283700 11.7336539700
> OA 15.8722764100 12.7509979700 16.5124403900
> OB 20.0719261300 14.4302385700 15.0979590200
> CA 17.3772693200 11.2583990800 15.4267483200
> CD 16.2791348400 12.3295834500 15.4336219600
> CC 15.7984389200 12.7921768000 14.1539785800
> CB 20.6188295000 13.7569379600 14.0909701700
> CA 20.0415524000 14.2505491300 12.7769585600
> HB 16.1290086800 12.4151498500 13.3703831600
> HA 20.3599442000 14.0489333000 15.7864690200
> FA 18.8622176300 13.3360582300 17.7752433500
> FA 17.7981685700 14.4981569000 19.2045030600
> FA 19.1854066000 13.0226712900 19.8659767300
> FA 17.6056288000 11.2733732000 21.6736305400
> FA 16.2021160000 12.8889737900 21.7082278800
> FA 15.7077402600 11.0182783700 22.6345659700
> OA 20.4767005200 15.4249479700 17.8557795400
> OB 16.2770508000 11.7562885700 19.2702609200
> CA 18.9717076100 13.9323490800 18.9414716100
> CD 20.0698420900 15.0035334500 18.9345979700
> CC 20.5505380100 15.4661268000 20.2142413600
> CB 15.7301474300 11.0829879600 20.2772497600
> CA 16.3074245300 11.5765991300 21.5912613700
> HB 20.2199682400 15.0890998500 20.9978367700
> HA 15.9890327300 11.3749833000 18.5817509100
> FA 18.7553669900 21.3579082300 5.1369032700
> FA 19.8194160500 17.1721069000 3.7076435700
> FA 18.4321780200 21.0445212900 3.0461698900
> FA 20.0119558200 19.2952232000 1.2385160900
> FA 21.4154686200 20.9108237900 1.2039187400
> FA 21.9098443600 19.0401283700 0.2775806600
> OA 17.1408841000 18.0988979700 5.0563670800
> OB 21.3405338200 19.7781385700 3.6418857100
> CA 18.6458770100 16.6062990800 3.9706750100
> CD 17.5477425300 17.6774834500 3.9775486500
> CC 17.0670466100 18.1400768000 2.6979052700
> CB 21.8874371900 19.1048379600 2.6348968600
> CA 21.3101600900 19.5984491300 1.3208852500
> HB 17.3976163700 17.7630498500 1.9143098500
> HA 21.6285518900 19.3968333000 4.3303957100
> FA 20.1308253200 18.6839582300 6.3191700400
> FA 19.0667762600 19.8460569000 7.7484297500
> FA 20.4540142900 18.3705712900 8.4099034200
> FA 18.8742364900 16.6212732000 10.2175572300
> FA 17.4707236900 18.2368737900 10.2521545700
> FA 16.9763479500 16.3661783700 11.1784926600
> OA 21.7453082100 20.7728479700 6.3997062300
> OB 17.5456584900 17.1041885700 7.8141876100
> CA 20.2403153000 19.2802490800 7.4853983000
> CD 21.3384497800 20.3514334500 7.4785246600
> CC 21.8191457000 20.8140268000 8.7581680500
> CB 16.9987551200 16.4308879600 8.8211764500
> CA 17.5760322200 16.9244991300 10.1351880600
> HB 21.4885759300 20.4369998500 9.5417634600
> HA 17.2576404200 16.7228833000 7.1256776000
> FA 17.4867593000 21.3579082300 16.5929765800
> FA 18.5508083600 17.1721069000 15.1637168800
> FA 17.1635703300 21.0445212900 14.5022432000
> FA 18.7433481300 19.2952232000 12.6945894000
> FA 20.1468609300 20.9108237900 12.6599920500
> FA 20.6412366700 19.0401283700 11.7336539700
> OA 15.8722764100 18.0988979700 16.5124403900
> OB 20.0719261300 19.7781385700 15.0979590200
> CA 17.3772693200 16.6062990800 15.4267483200
> CD 16.2791348400 17.6774834500 15.4336219600
> CC 15.7984389200 18.1400768000 14.1539785800
> CB 20.6188295000 19.1048379600 14.0909701700
> CA 20.0415524000 19.5984491300 12.7769585600
> HB 16.1290086800 17.7630498500 13.3703831600
> HA 20.3599442000 19.3968333000 15.7864690200
> FA 18.8622176300 18.6839582300 17.7752433500
> FA 17.7981685700 19.8460569000 19.2045030600
> FA 19.1854066000 18.3705712900 19.8659767300
> FA 17.6056288000 16.6212732000 21.6736305400
> FA 16.2021160000 18.2368737900 21.7082278800
> FA 15.7077402600 16.3661783700 22.6345659700
> OA 20.4767005200 20.7728479700 17.8557795400
> OB 16.2770508000 17.1041885700 19.2702609200
> CA 18.9717076100 19.2802490800 18.9414716100
> CD 20.0698420900 20.3514334500 18.9345979700
> CC 20.5505380100 20.8140268000 20.2142413600
> CB 15.7301474300 16.4308879600 20.2772497600
> CA 16.3074245300 16.9244991300 21.5912613700
> HB 20.2199682400 20.4369998500 20.9978367700
> HA 15.9890327300 16.7228833000 18.5817509100
> &END COORD
> &KIND CA
> ELEMENT C
> MM_RADIUS 0.5
> &END KIND
> &KIND CB
> ELEMENT C
> MM_RADIUS 0.5
> &END KIND
> &KIND CC
> ELEMENT C
> MM_RADIUS 0.5
> &END KIND
> &KIND CD
> ELEMENT C
> MM_RADIUS 0.5
> &END KIND
> &KIND OA
> ELEMENT O
> MM_RADIUS 0.5
> &END KIND
> &KIND OB
> ELEMENT O
> MM_RADIUS 0.5
> &END KIND
> &KIND HA
> ELEMENT H
> MM_RADIUS 0.5
> &END KIND
> &KIND HB
> ELEMENT H
> MM_RADIUS 0.5
> &END KIND
> &KIND FA
> ELEMENT F
> MM_RADIUS 0.5
> &END KIND
>
> &KIND C
> BASIS_SET SZV-MOLOPT-GTH
> POTENTIAL GTH-PBE-q4
> MM_RADIUS 1.0000000000000001E-01
> &END KIND
>
> &KIND H
> BASIS_SET SZV-MOLOPT-GTH
> POTENTIAL GTH-PBE-q1
> MM_RADIUS 1.0000000000000001E-01
> &END KIND
>
> &KIND O
> BASIS_SET SZV-MOLOPT-GTH
> POTENTIAL GTH-PBE-q6
> MM_RADIUS 1.0000000000000001E-01
> &END KIND
>
> &KIND F
> BASIS_SET SZV-MOLOPT-GTH
> POTENTIAL GTH-PBE-q7
> MM_RADIUS 1.0000000000000001E-01
> &END KIND
>
>
> &TOPOLOGY
> MULTIPLE_UNIT_CELL 1 1 1
> &GENERATE
> #nothing in here for now
> &END GENERATE
> &END TOPOLOGY
> &END SUBSYS
> &END FORCE_EVAL
>
> --
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