QM/MM in non-orthorhombic cell
Michal Kochman
mako... at yahoo.com
Sat Jun 25 12:33:16 UTC 2011
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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