[CP2K:3328] QM/MM in non-orthorhombic cell

Laino Teodoro teodor... at gmail.com
Sat Jun 25 14:42:14 CEST 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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