[CP2K:2936] Puzzled by QM/MM Error

Teodoro Laino teodor... at gmail.com
Tue Nov 23 19:07:48 CET 2010


Dear Ali,

a classical job has to be setup first. This requires a complete and valid (read carefully: valid.. which does not mean meaningful) forcefield.
I would also encourage in doing so, just for you to be sure that all the rest of the FF is read and interpreted properly.

In your case you can always put those charges to zero.
Teo

On Nov 23, 2010, at 6:47 PM, Ali wrote:

> Dear CP2K users,
> 
> I am attempting to set up a QM/MM calculation that consists of two
> thymine bases solvated by 32 quantum waters and then surrounded by
> classical waters. The thymines and the 32 waters are the QM part and
> make a total of 128 atoms. The only classical empirical interactions
> are the O-O of the classical waters which are treated with LJ
> interactions.
> 
> I seem to be getting a rather puzzling error asking for the charges of
> the Carbons and Nitrogens of the thymines that are treated with QM and
> are defined with QM_KIND and thus shouldn't have any charges. The
> error is shown below along with my input file. Any pointers would be
> greatly appreciated:
> 
> &FORCE_EVAL
>  METHOD QMMM
>  &DFT
>    BASIS_SET_FILE_NAME GTH_BASIS_SETS
>    POTENTIAL_FILE_NAME POTENTIAL
>    &MGRID
>      COMMENSURATE
>      CUTOFF 300
>    &END MGRID
>    &QS
>      EPS_DEFAULT 1.0E-12
>      EPS_GVG 1.0E-6
>      EPS_PGF_ORB 1.0E-6
> 
>      EXTRAPOLATION PS
>      EXTRAPOLATION_ORDER 2
> 
>      MAP_CONSISTENT
>    &END QS
>    &SCF
>      SCF_GUESS atomic
>    &END SCF
>    &XC
>      &XC_FUNCTIONAL BLYP
>      &END XC_FUNCTIONAL
>    &END XC
>  &END DFT
>  &MM
>    &FORCEFIELD
>      &BEND
>        ATOMS H O H
>        K 0.
>        THETA0 1.8
>      &END BEND
>      &BOND
>        ATOMS O H
>        K 0.
>        R0 1.8
>      &END BOND
>      &CHARGE
>        ATOM O
>        CHARGE -0.8476
>      &END CHARGE
>      &CHARGE
>        ATOM H
>        CHARGE 0.4238
>      &END CHARGE
>       &NONBONDED
>        &LENNARD-JONES
>          atoms O O
>          EPSILON 78.198
>          SIGMA 3.166
>          RCUT 11.4
>        &END LENNARD-JONES
>        &LENNARD-JONES
>          atoms O H
>          EPSILON 0.0
>          SIGMA 3.6705
>          RCUT 11.4
>        &END LENNARD-JONES
>        &LENNARD-JONES
>          atoms H H
>          EPSILON 0.0
>          SIGMA 3.30523
>          RCUT 11.4
>        &END LENNARD-JONES
> 	&LENNARD-JONES
>          atoms C H
>          EPSILON 0.0
>          SIGMA 3.6705
>          RCUT 11.4
>        &END LENNARD-JONES
> 	&LENNARD-JONES
>          atoms N H
>          EPSILON 0.0
>          SIGMA 3.6705
>          RCUT 11.4
>        &END LENNARD-JONES
> 	&LENNARD-JONES
>          atoms N N
>          EPSILON 0.0
>          SIGMA 3.6705
>          RCUT 11.4
>        &END LENNARD-JONES
> 	&LENNARD-JONES
>          atoms C C
>          EPSILON 0.0
>          SIGMA 3.6705
>          RCUT 11.4
>        &END LENNARD-JONES
> 	&LENNARD-JONES
>          atoms C O
>          EPSILON 0.0
>          SIGMA 3.6705
>          RCUT 11.4
>        &END LENNARD-JONES
> 	&LENNARD-JONES
>          atoms C N
>          EPSILON 0.0
>          SIGMA 3.6705
>          RCUT 11.4
>        &END LENNARD-JONES
>      &END NONBONDED
> 
> 
>    &SPLINE
>        EMAX_SPLINE 1.0
>        RCUT_NB 10.0
>    &END
> 
> 
>    &END FORCEFIELD
>    &POISSON
>      &EWALD
>        EWALD_TYPE ewald
>        ALPHA .44
>        GMAX 21
>      &END EWALD
>    &END POISSON
>  &END MM
>  &QMMM
> 
>    USE_GEEP_LIB 9
> 
>    NOCENTER TRUE
>    NOCENTER0 TRUE
>    &CELL
>      ABC 13.0 13.0 13.0
>    &END CELL
>    ECOUPL GAUSS
> 
>    &PERIODIC
>     GMAX=0.5
>       &MULTIPOLE
>         EWALD_PRECISION 1.0E-6
>       &END MULTIPOLE
>    &END PERIODIC
> 
>    NOCOMPATIBILITY
>    &INTERPOLATOR
>      EPS_R 1.0e-14
>      EPS_X 1.0e-14
>      MAXITER 100
>    &END INTERPOLATOR
> 
>    &WALLS
>      TYPE REFLECTIVE
>      WALL_SKIN 1.0
>    &END WALLS
> 
>    &QM_KIND H
>      MM_INDEX 1 12 21 22 23 24 25 26 27 28 29 30
>      MM_INDEX 32 33 35 36 38 39 41 42 44 45 47 48
>      MM_INDEX 50 51 53 54 56 57 59 60 62 63 65 66
>      MM_INDEX 68 69 71 72 74 75 77 78 80 81 83 84 86 87
>      MM_INDEX 89 90 92 93 95 96 98 99 101 102 104 105
>      MM_INDEX 107 108 110 111 113 114 116 117 119 120
>      MM_INDEX 122 123 125 126
>    &END QM_KIND
> 
>    &QM_KIND O
>      MM_INDEX 4 7 10 15
>      MM_INDEX 31 34 37 40 43 46 49 52 55 58
>      MM_INDEX 61 64 67 70 73 76 79 82 85 88 91
>      MM_INDEX 94 97 100 103 106 109 112 115 118
>      MM_INDEX 121 124
>    &END QM_KIND
> 
>    &QM_KIND N
>      MM_INDEX 2 5 13 16
>    &END QM_KIND
> 
>    &QM_KIND C
>      MM_INDEX 3 6 8 9 11 14 17 18 19 20
>    &END QM_KIND
> 
>  #
>  # QM_KINDS
>  #
>  #
>  # MM_KINDS
>  #
>  #
>  &END QMMM
>  &SUBSYS
>    &CELL
>      ABC 24.955 24.955 24.955
>    &END CELL
>    &COORD
>  H          1.3265234345       -1.8865675723       -2.0512810579
>  N          1.5084965848       -1.0085192834       -1.5224805373
>  C          2.8793594817       -0.6633359876       -1.4041525821
>  O          3.8272162517       -1.3649740635       -1.8073631633
>  N          3.1440393260        0.6068944606       -0.8158383642
>  C          2.2642571358        1.3967775816       -0.0901778198
>  O          2.6410987746        2.3871311909        0.5863796238
>  C          0.7793138032        1.1750739374       -0.3895977323
>  C          0.3814022015        2.4325806330       -1.1612154997
>  O         -0.1881629203        0.9185593108        0.7287113772
>  C          0.4043218940       -0.1600225668       -1.0728654040
>  H         -2.1155602468       -3.1284713253        2.6826176774
>  N         -1.6142233083       -2.5953380784        1.9442117947
>  C         -0.2279865556       -2.4177885739        1.9604698721
>  O          0.6169801467       -3.1123915877        2.6782587628
>  N          0.2872656433       -1.4667058888        1.1563230628
>  C         -0.3446621049       -0.5357940079        0.3056375573
>  C         -1.8439884528       -0.8284670449        0.3151745888
>  C         -2.8018644226       -0.0371198599       -0.5384776143
>  C         -2.3926457605       -1.7323234589        1.1534525768
>  H         -0.4011257202       -0.0510960289       -1.8809852618
>  H          4.0716052966        1.1305331515       -1.0657791408
>  H          1.2176170933       -1.1818834456        1.4783854814
>  H         -3.5171130836       -1.8144284240        1.2591701451
>  H          1.0884830434        2.6038476319       -2.0074660678
>  H          0.4619897117        3.2549893462       -0.4707652729
>  H         -0.5480814835        2.3973199315       -1.6592412651
>  H         -2.5182026709        1.0150972872       -0.7364425472
>  H         -3.7943756756       -0.2080832655       -0.0525163232
>  H         -2.9140737161       -0.5385619101       -1.5358351590
> O       23.0194301600        6.9565529820        0.7100297213
> H       23.1576004000        6.3303451540        1.4773449900
> H       23.9050502800        7.1986222270        0.3136827052
> O        9.5895214080       10.1607704200      -12.8462400400
> H        9.4776334760       10.8078098300      -13.6004400300
> H        8.7030105590        9.7582225800      -12.6180896800
> O       19.9108505200       10.0517301600       10.0436000800
> H       19.0872707400        9.5023889540        9.9024381640
> H       20.0470295000       10.2027902600       11.0227003100
> O        0.4929814935      -12.5368003800      -28.7772903400
> H       -0.4542287886      -12.2203702900      -28.7256298100
> H        1.0653860570      -11.8136797000      -29.1638793900
> O       23.2148208600       -3.7521169190       -4.5298910140
> H       23.4040508300       -4.3824429510       -3.7769749160
> H       22.9440403000       -2.8632099630       -4.1603989600
> O       18.4907093000        9.1452198030       -9.9954853060
> H       17.9631004300        8.5504293440      -10.6020002400
> H       18.9171905500        8.5951738360       -9.2774600980
> O        1.7868080140       -8.0634737010      -25.9675102200
> H        1.4989420180       -8.9740381240      -26.2641696900
> H        2.6609160900       -7.8342161180      -26.3957405100
> O      -14.3675499000       11.0813598600      -10.3355197900
> H      -14.6070995300       10.2516298300       -9.8313779830
> H      -14.4350900700       10.9058504100      -11.3176803600
> O       21.8172702800        2.6671450140      -12.5647296900
> H       20.9549598700        2.5602331160      -12.0697603200
> H       21.6598491700        2.5282258990      -13.5424404100
> O       -4.7438168530       15.9610300100      -19.2812595400
> H       -3.8322689530       16.3491706800      -19.4170093500
> H       -4.6626858710       15.0626001400      -18.8497009300
> O       10.6268301000       -4.1513209340      -14.0740699800
> H       11.0991697300       -4.4050879480      -14.9181604400
> H        9.6704683300       -4.4384818080      -14.1279897700
> O       11.2847700100       12.4483003600      -14.5076198600
> H       10.9997100800       13.0066700000      -15.2867002500
> H       10.9614896800       12.8689899400      -13.6599702800
> O       20.1488208800        3.7053558830       -7.5548968320
> H       19.5200996400        4.0239810940       -6.8455400470
> H       20.0364799500        2.7198109630       -7.6817059520
> O       16.4992103600       -7.9503750800       -4.2549519540
> H       16.3759193400       -8.9427385330       -4.2514138220
> H       16.4455795300       -7.6044621470       -3.3182199000
> O       12.9551401100       29.1213207200        6.6496877670
> H       12.7815504100       28.1908893600        6.3269557950
> H       13.1089496600       29.7228107500        5.8657522200
> O        1.0678910020       -3.4366979600      -18.1886196100
> H        1.0045839550       -2.7987310890      -17.4211597400
> H        1.9897030590       -3.8225069050      -18.2262191800
> O      -20.0084209400        8.9703464510       -7.3709969520
> H      -19.9466495500        8.3369503020       -6.5996379850
> H      -19.1859493300        8.8909034730       -7.9342370030
> O      -12.2898798000       11.1413297700        8.4484376910
> H      -11.3868999500       11.4740104700        8.1764860150
> H      -12.5524902300       11.5619897800        9.3168182370
> O       14.0246000300       -1.4509539600      -20.1588497200
> H       14.8587598800       -1.9993970390      -20.2170105000
> H       13.8195200000       -1.0599219800      -21.0560894000
> O       34.0571594200       -1.8328839540        4.9691410060
> H       34.5174789400       -2.7204279900        4.9884328840
> H       33.6293792700       -1.6598880290        5.8563117980
> O       -8.0832128520       -6.7619361880       -1.9431560040
> H       -7.1034259800       -6.5930619240       -2.0503818990
> H       -8.4956502910       -6.0133309360       -1.4240339990
> O       -2.7145690920       16.8672695200       -3.4053668980
> H       -2.2822239400       17.7422008500       -3.1872429850
> H       -2.6242609020       16.2473297100       -2.6259319780
> O       -5.8620672230       16.7971897100      -13.1794395400
> H       -6.5883421900       16.7628002200      -12.4928998900
> H       -5.3026528360       17.6129207600      -13.0323295600
> O        7.6257410050      -13.2655201000       -3.2168929580
> H        7.9813671110      -13.3384504300       -2.2851150040
> H        7.6277441980      -14.1687202500       -3.6461029050
> O        6.7048420910        0.8662474751       -2.7678411010
> H        7.0068540570        1.3836090560       -1.9671369790
> H        7.4253802300        0.8744143248       -3.4612081050
> O       -9.7479763030       30.3922100100        2.6262650490
> H       -9.7087326050       30.1485195200        1.6572070120
> H       -9.4306545260       31.3328704800        2.7465510370
> O       23.1483802800       -7.0884361270        0.2011833042
> H       23.1158695200       -7.9629240040       -0.2827737927
> H       23.9245700800       -7.0850300790        0.8316708803
> O        7.0429410930       29.0211200700       -7.5834980010
> H        7.1002540590       29.5701293900       -6.7496500020
> H        7.9617271420       28.7419796000       -7.8626260760
> O      -17.9281806900        2.2177250390        9.0142869950
> H      -17.1885795600        2.5704689030        9.5874948500
> H      -17.5462703700        1.8493369820        8.1666793820
> O        2.5521090030      -23.7844505300       -4.5328569410
> H        2.4512710570      -23.2271099100       -3.7087180610
> H        3.0481860640      -24.6234397900       -4.3092508320
> O       -4.0679440500        3.7516069410        4.6600837710
> H       -4.4881119730        3.9991450310        3.7870519160
> H       -3.1403050420        3.4142670630        4.4998087880
> O        0.0973890424      -12.2637701000       17.5827503200
> H       -0.7678794265      -12.0514097200       18.0368595100
> H        0.0599387884      -13.1913995700       17.2111396800
> O       -7.9623079300       16.8652992200      -11.4916000400
> H       -7.4947028160       16.9431400300      -10.6111002000
> H       -8.7905082700       17.4256095900      -11.4798898700
> O      -12.6410799000       28.3928299000      -23.1683406800
> H      -11.9674596800       28.2497901900      -22.4432392100
> H      -13.5572300000       28.4313392600      -22.7693691300
> O       -1.9717060330       -2.6750500200      -16.8840904200
> H       -1.0287899970       -2.7419400220      -16.5578403500
> H       -2.0055739880       -2.9085938930      -17.8558406800
> O       10.2201595300       13.6830701800       -9.8524999620
> H        9.2298049930       13.6788101200       -9.7140321730
> H       10.5397396100       12.7475299800      -10.0029802300
> O       22.4781093600        7.1412758830        5.3809599880
> H       23.3434505500        7.5057411190        5.0369319920
> H       22.5700702700        6.9260449410        6.3531851770
> O       13.6625604600       -2.0565359590       -2.0677959920
> H       13.1669197100       -1.4121049640       -2.6500720980
> H       13.1016101800       -2.2867350580       -1.2725930210
> O       14.4924097100       13.4050598100       -7.2001218800
> H       15.2034301800       13.6800603900       -7.8472948070
> H       14.6370000800       12.4529399900       -6.9307708740
> O       10.4812402700        6.3176608090       -4.0718560220
> H       10.4746704100        7.2878351210       -3.8295369150
> H        9.9952621460        5.7956957820       -3.3708701130
> O       12.9670200300       21.3580093400      -18.3092994700
> H       13.3608503300       22.1254596700      -18.8151893600
> H       12.1637401600       21.0149402600      -18.7961692800
> O        3.7648398880        9.2906484600        1.4958579540
> H        3.4514160160        8.4253139500        1.1047530170
> H        3.9382209780        9.1712303160        2.4734458920
> O        3.8631570340       16.3942298900      -12.2265501000
> H        4.8169112210       16.2348194100      -11.9717197400
> H        3.2622580530       15.9273901000      -11.5777301800
> O        7.0591268540       -2.5424239640       -3.6502819060
> H        6.8208351140       -2.4341559410       -2.6851420400
> H        7.9751691820       -2.1748340130       -3.8107318880
> O       26.4455509200       -0.6621729136      -11.1654701200
> H       27.1468906400       -1.0512570140      -10.5682001100
> H       26.8524303400        0.0501815341      -11.7373104100
> O        6.8092441560       18.3337497700       -9.4389858250
> H        6.0210089680       18.3315296200       -8.8236150740
> H        7.6478590970       18.2170200300       -8.9069156650
> O       31.5773105600       22.0022697400        3.7998099330
> H       30.8089103700       22.0719604500        4.4359731670
> H       32.3612594600       22.5021591200        4.1679539680
> O        9.5150871280       -6.3002548220       -8.2727270130
> H        9.4279518130       -5.3049821850       -8.2298498150
> H       10.0873804100       -6.5514488220       -9.0533542630
> O       -0.4907330871       -0.0935297385       -9.3365926740
> H       -0.0371328853       -0.6032902002      -10.0676097900
> H       -0.0554062203       -0.3065947890       -8.4618968960
> O       31.6324405700       -7.1486377720        9.5569152830
> H       31.1547603600       -7.7435789110        8.9104862210
> H       31.6412601500       -6.2127518650        9.2047233580
> O       -8.1380758290       -0.5719168782       10.8738803900
> H       -7.1904420850       -0.6694507003       11.1779804200
> H       -8.3209342960        0.3865337968       10.6549396500
> O       -4.0399808880       12.3175201400        1.6135760550
> H       -3.9433031080       11.4449901600        2.0924589630
> H       -3.7542989250       13.0622396500        2.2167160510
> O       10.7747297300      -17.6721401200        4.9310011860
> H       11.6490001700      -18.1015491500        4.7045989040
> H       10.3974504500      -17.2338695500        4.1151738170
> O        4.0623669620       17.9076404600       -8.3104686740
> H        3.7613101010       17.0050792700       -8.0026388170
> H        3.2841730120       18.4063701600       -8.6921501160
> O        6.7232980730       11.2174396500       -9.7015008930
> H        6.7211260800       10.3263502100       -9.2476720810
> H        6.4209990500       11.1098899800      -10.6486301400
> O        0.7972767949       11.6666898700        0.3518528044
> H        0.3698113859       12.3834695800        0.9027680755
> H        0.1058536023       11.2338895800       -0.2266076952
> O       16.6888008100       -7.1364130970       18.2093696600
> H       15.8145799600       -6.6669278140       18.0855503100
> H       16.7879791300       -7.4093790050       19.1662597700
> O       22.7388305700       -0.6516780257      -13.0891704600
> H       22.4906292000       -1.5163509850      -13.5259103800
> H       23.2672901200       -0.8363813162      -12.2605495500
> O       11.6723604200        4.8914017680       13.1567201600
> H       12.3018598600        5.3656902310       13.7721796000
> H       11.6977195700        5.3242349620       12.2556104700
> O        8.9860706330       -1.0045900340      -13.7406902300
> H        9.8178157810       -0.4795114994      -13.9209499400
> H        9.2043695450       -1.7833230500      -13.1525402100
> O       15.2166204500      -12.4845104200        7.3899168970
> H       16.1241703000      -12.0656700100        7.3592720030
> H       14.5551004400      -11.8213701200        7.7401051520
> O       -1.3158450130       10.7258901600       13.7652902600
> H       -1.6265059710       11.4020004300       13.0971803700
> H       -1.8047100310        9.8655633930       13.6209201800
> O       -8.1344099040      -35.8159599300       13.4839601500
> H       -7.8490009310      -35.8886718800       12.5283098200
> H       -8.0483970640      -34.8666191100       13.7862196000
> O       18.6085090600      -24.7321891800       -9.8930454250
> H       18.6421909300      -24.6187591600       -8.9000692370
> H       17.6553306600      -24.7420806900      -10.1952800800
> O        0.1564731002       17.9841804500        4.8386979100
> H        0.1198854968       18.7227306400        4.1654939650
> H        0.7936189175       17.2796001400        4.5262608530
> O       11.0523195300      -29.4191494000      -11.5199804300
> H       10.3332395600      -30.0866203300      -11.3265695600
> H       10.9653196300      -29.0993900300      -12.4634800000
> O       -5.3803758620       -3.4448330400        1.3594499830
> H       -5.4366569520       -2.4542410370        1.4841879610
> H       -5.0832638740       -3.8719971180        2.2134139540
> O       23.7577991500        7.1482548710       -5.6258769040
> H       24.6799602500        7.3080978390       -5.2736420630
> H       23.7900505100        6.4477519990       -6.3387980460
> O       29.7775306700      -12.2084302900      -15.4737300900
> H       29.2472801200      -11.3941698100      -15.2374401100
> H       30.2257995600      -12.0696401600      -16.3567905400
> O        8.7137184140        0.0868796408       -7.3806967740
> H        8.5453548430        0.1939367056       -6.4008030890
> H        9.5214805600       -0.4860566854       -7.5194978710
> O        6.8006420140       -6.1408739090       -1.6906239990
> H        7.4390378000       -5.5784230230       -1.1651740070
> H        6.8099651340       -5.8502669330       -2.6474208830
> O       19.7774906200      -22.5217895500      -10.8626203500
> H       19.2593593600      -23.3035106700      -10.5155601500
> H       19.3981704700      -21.6766891500      -10.4858799000
> O      -12.2824297000       -2.2915420530      -13.7461996100
> H      -12.9651002900       -3.0216219430      -13.7769699100
> H      -11.4279298800       -2.6169080730      -14.1511201900
> O      -30.7320499400       20.3860397300      -18.0766296400
> H      -30.8237304700       21.2244091000      -18.6139602700
> H      -30.8028106700       20.6044902800      -17.1033496900
> O        5.0507168770      -18.7283496900      -14.1945896100
> H        5.3057780270      -18.8506507900      -13.2354297600
> H        5.2918829920      -19.5500106800      -14.7110300100
> O        1.0371279720       16.8087806700       -9.2466287610
> H        1.3815239670       17.6738205000       -9.6114711760
> H        0.9733512998       16.1373996700       -9.9849920270
> O        0.5208331943       18.2926597600      -12.7925300600
> H       -0.1202256978       19.0448608400      -12.9449796700
> H        0.0686926246       17.4235401200      -12.9930095700
> O       24.0145607000       -5.6277470590      -17.0488300300
> H       23.0175705000       -5.5504131320      -17.0435199700
> H       24.3902797700       -5.0449810030      -17.7693996400
> O       14.7568798100      -19.4245090500       -6.6554369930
> H       14.1749095900      -20.1721897100       -6.3356280330
> H       15.0058097800      -18.8415908800       -5.8819742200
> O       -0.3420779109        4.1807808880       -5.1052598950
> H        0.5460398793        4.2511482240       -4.6510620120
> H       -0.4033901095        3.3047339920       -5.5835709570
> O        9.6394472120       -0.7285053134        7.8860220910
> H       10.6067400000       -0.8555225730        8.1056118010
> H        9.0794363020       -1.2339659930        8.5424509050
> O       15.9884595900      -25.2151203200       -2.2969720360
> H       16.3503093700      -25.0289001500       -1.3835229870
> H       15.1254901900      -25.7142105100       -2.2183051110
> O       -3.7357380390      -15.0003204300        7.1933841710
> H       -4.0373301510      -15.1072397200        8.1408071520
> H       -4.1485109330      -15.7155599600        6.6294260030
> O        4.4340801240       -7.8674011230       -1.9156709910
> H        5.3014340400       -7.3982419970       -1.7495789530
> H        4.5699458120       -8.8553495410       -1.8415230510
> O       14.5558795900      -11.5438203800      -13.9383802400
> H       15.5394496900      -11.5726404200      -14.1166000400
> H       14.3871097600      -11.7265701300      -12.9698095300
> O       21.9409503900       -7.2227878570       -9.9158487320
> H       21.0614891100       -7.5088891980       -9.5354499820
> H       22.6287002600       -7.2067890170       -9.1900796890
> O       -2.7153580190      -22.1268901800        8.3015222550
> H       -2.0801889900      -21.6550693500        7.6900110240
> H       -2.2509651180      -22.3466205600        9.1594600680
> O        2.0772058960       -5.6524767880       -9.6896409990
> H        2.4401829240       -5.3064651490      -10.5548095700
> H        1.4384779930       -4.9857048990       -9.3056573870
> O       -8.5097255710       -5.6332840920      -20.5736694300
> H       -8.5699386600       -4.6398940090      -20.4759292600
> H       -7.5538620950       -5.9180321690      -20.5012607600
> O       21.6995697000       -2.7366979120       10.4072504000
> H       20.8009891500       -3.1483049390       10.2551498400
> H       22.1786403700       -2.6499168870        9.5337791440
> O       -7.5585370060        6.8437142370       -4.5669212340
> H       -7.6668338780        5.8759927750       -4.7944908140
> H       -7.2026939390        6.9295158390       -3.6363229750
> O        2.5656700130      -29.9429893500       -3.8138380050
> H        2.1705288890      -29.8845596300       -2.8970780370
> H        3.5151391030      -29.6301803600       -3.7881479260
> O       -0.0434905626        8.0064573290      -11.0638799700
> H        0.5523492098        7.3228077890      -11.4853000600
> H        0.3500770032        8.9166440960      -11.1929597900
> O       -0.0655551702      -17.2086792000      -20.8306007400
> H       -0.0440294594      -16.5721893300      -21.6015892000
> H        0.8571565747      -17.5525398300      -20.6563606300
> O       18.2118797300      -13.2718200700      -27.5944309200
> H       17.2344493900      -13.4817199700      -27.6181907700
> H       18.7161998700      -13.9755001100      -28.0949306500
> O      -15.0187997800       -5.7443919180       -4.4879407880
> H      -15.0327796900       -5.8544240000       -3.4941120150
> H      -14.7295904200       -4.8147821430       -4.7163658140
> O       18.9772396100       -7.6464462280      -15.8452501300
> H       18.2442493400       -7.9763321880      -16.4401302300
> H       18.7720108000       -7.8895521160      -14.8972101200
> O      -16.6442699400      -10.7458696400       -4.5746831890
> H      -16.4224605600       -9.8265819550       -4.2495579720
> H      -16.8749408700      -11.3284597400       -3.7953329090
> O       13.6265001300      -23.0984993000        3.8084049220
> H       14.5043802300      -22.7024993900        4.0776991840
> H       13.0859203300      -23.2977104200        4.6257672310
> O       12.9252100000       -6.7474370000      -14.2897596400
> H       12.7539300900       -5.8810729980      -14.7588796600
> H       12.0594596900       -7.2283430100      -14.1512203200
> O       14.9185400000       -5.5741319660       -5.1526689530
> H       14.2264299400       -6.2445898060       -5.4200100900
> H       15.6446199400       -6.0312790870       -4.6390299800
> O        6.9966168400      -24.5193691300      -12.4402504000
> H        7.0727801320      -24.7310905500      -11.4658899300
> H        7.6800460820      -25.0424804700      -12.9494495400
> O        5.2878270150       20.4989395100       -3.9250218870
> H        5.9887800220       21.2064209000       -3.8347558980
> H        5.5859379770       19.8177108800       -4.5936408040
> O       -1.2785110470       16.1558704400      -12.9510898600
> H       -1.7512489560       15.9208097500      -12.1018104600
> H       -1.9484699960       16.4330501600      -13.6398000700
> O      -11.9112501100        6.2587800030      -20.5682506600
> H      -11.7447500200        5.8903031350      -21.4828605700
> H      -11.0447902700        6.5520048140      -20.1641902900
> O        7.7452588080        8.5452823640        7.3010950090
> H        8.0536127090        9.2708892820        7.9162459370
> H        7.0926427840        7.9576830860        7.7794461250
> O       -5.7349100110        4.4787230490      -18.3067207300
> H       -5.0538182260        4.3802108760      -19.0322608900
> H       -6.0040969850        3.5737969880      -17.9771099100
> O       27.9322109200        6.7899389270        0.6034312248
> H       28.6421909300        6.1085419650        0.4256001115
> H       27.3279304500        6.8567299840       -0.1905381978
> O       13.4246902500      -10.6986999500        8.7157821660
> H       13.7346696900      -11.0971298200        9.5790109630
> H       12.4499902700      -10.8857097600        8.5933122630
> O      -14.4883098600      -21.8987903600       -5.0241198540
> H      -14.8295002000      -21.1765899700       -4.4224419590
> H      -14.6186399500      -21.6274509400       -5.9777388570
> O       13.3388595600        2.7727839950       18.7726593000
> H       13.6711301800        1.8327250480       18.8494091000
> H       12.6384697000        2.9365479950       19.4673690800
> O       16.0312309300       -1.4975240230        1.9457859990
> H       16.5057601900       -0.9563630819        1.2515460250
> H       15.1585798300       -1.0628260370        2.1683180330
> O       -0.0051251422       11.4856700900      -18.8526496900
> H       -0.4468941987       11.1382598900      -19.6797790500
> H       -0.6953353286       11.6393699600      -18.1455497700
> O       19.0043506600      -26.0486297600      -12.4095697400
> H       19.1698303200      -27.0269603700      -12.2851896300
> H       19.1293296800      -25.5758705100      -11.5372800800
> O        1.4791489840      -17.2189197500       -5.1365771290
> H        1.5356400010      -16.2244300800       -5.2248830800
> H        1.7004040480      -17.6445903800       -6.0139889720
> O       -5.5565900800       -5.9091339110       -2.4795401100
> H       -5.0361881260       -5.9837532040       -1.6288850310
> H       -4.9815430640       -5.4985799790       -3.1871891020
> O       10.3377895400       -6.0268220900       -1.9109159710
> H       11.2594499600       -6.3316831590       -1.6708799600
> H        9.8456754680       -5.7669839860       -1.0800709720
> O       19.2834606200      -10.8583202400      -26.8517608600
> H       18.8204193100      -10.1891698800      -26.2705192600
> H       18.6405105600      -11.5809602700      -27.1055393200
> O       13.3126802400       -5.5605158810      -21.0847206100
> H       13.4728298200       -6.1902108190      -20.3245697000
> H       14.1440200800       -5.4842810630      -21.6352291100
> O        2.7894248960       10.8559904100        8.9426555630
> H        2.2174510960       11.3479099300        9.5990552900
> H        3.5874369140       11.4130401600        8.7127218250
> O       -9.2991991040       -3.1440260410       -5.4655709270
> H       -9.5715112690       -4.0832099910       -5.2563328740
> H       -8.3517875670       -3.0001130100       -5.1797370910
> O       18.2769603700       -9.7231588360        4.0131330490
> H       18.2747497600      -10.6173896800        3.5655250550
> H       19.0675106000       -9.6570901870        4.6219558720
> O        7.8359937670       -2.6377370360       14.3610696800
> H        7.5084919930       -1.7353630070       14.6411800400
> H        8.8350715640       -2.6313641070       14.3185997000
> O       15.4988098100       11.5026102100       21.8833293900
> H       15.2786798500       12.4646997500       22.0443706500
> H       15.0928201700       11.2080402400       21.0182304400
> O        4.8190979960       -4.3371829990      -25.2223701500
> H        4.8871388440       -4.3506350520      -26.2199592600
> H        4.4952039720       -5.2260508540      -24.8983306900
> O       -1.6709820030       -9.4910154340       -1.1307879690
> H       -0.8745822906      -10.0306701700       -1.4037630560
> H       -2.3501539230      -10.0901002900       -0.7067381144
> O        6.4220008850       21.4814300500       17.8250999500
> H        6.2378458980       21.4606304200       16.8424205800
> H        6.1405038830       20.6140193900       18.2354297600
> O       -4.6311631200        6.0391879080       15.8210201300
> H       -4.0107088090        6.8160228730       15.9285602600
> H       -4.2293219570        5.2298359870       16.2493591300
> O       15.9558296200       -8.3719100950        4.6372361180
> H       16.0516109500       -7.3979010580        4.4319710730
> H       16.8152408600       -8.8413496020        4.4346461300
> O       21.9785003700        0.8666769862      -28.9527702300
> H       22.1001606000        0.5530670285      -29.8945007300
> H       21.8761405900        1.8613790270      -28.9432792700
> O        2.5074920650        6.7001872060        4.9090328220
> H        2.3688769340        6.2383098600        4.0329880710
> H        3.0477509500        7.5295748710        4.7667808530
> O        5.0597410200      -17.2541694600       22.2751007100
> H        5.3099679950      -16.4954490700       22.8765392300
> H        4.0636329650      -17.3129100800       22.2093792000
> O       16.9964294400        6.0037069320        6.9468421940
> H       17.4591598500        5.1509418490        6.7046031950
> H       16.7049808500        5.9649491310        7.9026408200
> O       10.8966302900       14.0593004200       33.0852508500
> H       10.2624502200       13.4332399400       32.6315307600
> H       10.9170599000       14.9287595700       32.5916709900
> O        8.1250553130       15.7943296400       11.3095102300
> H        7.5398960110       16.0076904300       12.0918598200
> H        7.8452138900       16.3458805100       10.5237102500
> O        7.9361371990        3.4373130800       12.5677995700
> H        8.5458402630        3.6534359460       11.8051996200
> H        7.5759749410        2.5113239290       12.4545297600
> O       -4.9852838520        1.1655620340       -2.2336521150
> H       -5.4689350130        0.3361231089       -1.9541649820
> H       -4.2401180270        0.9235501289       -2.8550679680
> O       14.9814996700        8.8077507020       -2.2211461070
> H       14.4115696000        9.3146696090       -1.5744539500
> H       15.5726604500        9.4452037810       -2.7152900700
> O       12.1118402500       10.1887197500        5.2226529120
> H       11.8694000200        9.2188663480        5.2474889760
> H       11.5908002900       10.6805295900        5.9202528000
> O       11.9444704100       12.8500995600       -3.4431130890
> H       11.6586303700       13.1828699100       -2.5444679260
> H       12.0478296300       13.6240997300       -4.0677948000
> O        6.6337409020       14.4980897900       18.1128597300
> H        5.8318238260       15.0954303700       18.1235809300
> H        6.9267940520       14.3166198700       19.0515804300
> O        1.7236939670      -10.0016698800       13.7068195300
> H        1.6381930110       -9.8696002960       12.7192697500
> H        1.4117900130      -10.9205398600       13.9484796500
> O       13.3819904300       17.3710403400       19.1687908200
> H       13.6387100200       16.4045600900       19.1712493900
> H       12.3854398700       17.4511795000       19.1472702000
> O      -12.7239904400       24.3246898700        9.0445871350
> H      -11.9049902000       24.4833107000        8.4931488040
> H      -12.4950504300       23.7358398400        9.8197288510
> O       14.3887300500       18.3310508700       13.0479002000
> H       13.8247499500       18.2578907000       12.2253599200
> H       13.8541803400       18.0494308500       13.8447303800
> O        9.5228090290      -10.3523998300        2.1890790460
> H       10.4098396300      -10.6433601400        2.5475690360
> H        9.1766242980       -9.5894498830        2.7350320820
> O        1.7298530340        0.6931253076       17.8107795700
> H        1.7980450390        1.0516300200       18.7418098400
> H        2.6323239800        0.3922975957       17.5024795500
> O       15.7139501600        4.6672391890       -9.0122394560
> H       15.7385902400        5.1538310050       -8.1389570240
> H       14.8160495800        4.2438378330       -9.1326990130
> O        3.7746338840      -11.9605503100       30.3185596500
> H        3.8266670700      -12.8928499200       29.9606208800
> H        2.8302650450      -11.7539596600       30.5744590800
> O        7.4426398280       -2.3134601120        8.8241958620
> H        7.5670700070       -1.8236420150        9.6870956420
> H        6.4911170010       -2.2305169110        8.5280151370
> O       14.7819900500       10.5532503100       19.2360000600
> H       13.8103599500       10.3953599900       19.4120693200
> H       15.1964702600        9.7160415650       18.8792190600
> O       11.3823099100      -13.3077001600        0.0721168965
> H       11.8203296700      -12.4148597700       -0.0326380841
> H       12.0375995600      -14.0289001500       -0.1525589973
> O        3.3552010060        2.2360129360        6.4932899480
> H        3.1114380360        2.6475169660        7.3714947700
> H        3.0999128820        2.8567459580        5.7519960400
> O        9.5807523730        3.5194499490       10.2677202200
> H       10.3048601200        4.1427340510        9.9724464420
> H        9.9443178180        2.5896821020       10.3256197000
> O       18.6916809100        9.8648881910       -4.6079001430
> H       18.5833206200       10.5191698100       -5.3563442230
> H       18.7381992300        8.9377593990       -4.9797439580
> O        1.1202089790       12.3709297200       11.0368499800
> H        0.9743577242       13.3507099200       10.8999099700
> H        1.2663669590       12.1883497200       12.0091199900
> O        0.5317887068       -7.4663448330        1.5983259680
> H        0.8651230931       -8.0576133730        2.3326900010
> H        1.0101000070       -7.6882438660        0.7486326098
> O        6.9037818910       -0.3083891869       15.3159303700
> H        6.0241098400        0.0590064451       15.6179199200
> H        7.5971040730       -0.1294389069       16.0139904000
> O        7.9504718780       26.1223506900      -18.2282505000
> H        8.5900764470       26.7875309000      -18.6135292100
> H        8.4619836810       25.3821506500      -17.7918205300
> O      -12.7495899200        1.5302729610        6.1283268930
> H      -13.3105697600        1.0032809970        5.4899039270
> H      -12.6976804700        1.0481020210        7.0028648380
> O       -4.5388131140       25.6294097900       10.5890798600
> H       -3.6643431190       25.2621402700       10.9059600800
> H       -5.1668868060       25.7094306900       11.3631095900
> O       34.8061103800        7.2294068340       14.1812496200
> H       35.3664894100        7.9474339490       14.5940704300
> H       35.3657302900        6.6902799610       13.5518302900
> O       -3.3659479620        0.3768975139       14.7617597600
> H       -3.9893341060        1.0146820550       15.2141103700
> H       -2.4722380640        0.4104596972       15.2091503100
> O      -17.2958507500        7.6108388900       27.9041690800
> H      -16.3611908000        7.9645371440       27.8678093000
> H      -17.8535099000        8.2019290920       28.4869403800
> O       -1.3603440520       17.4778995500       -7.9305830000
> H       -1.5572730300       16.7983894300       -7.2238340380
> H       -0.4553740025       17.3028507200       -8.3183813100
> O        8.7775526050        3.7290658950        5.6275048260
> H        9.0031232830        4.5104618070        6.2093448640
> H        9.3742752080        3.7277190690        4.8250589370
> O       29.6552200300       26.9797706600        2.6705000400
> H       28.8882408100       27.3437690700        3.1989409920
> H       30.0500507400       26.1971797900        3.1518130300
> O        0.1131960973       34.1617202800        1.7876290080
> H        0.6235178709       35.0014915500        1.6022629740
> H       -0.0527431332       33.6761512800        0.9293224812
> O       -6.6512308120        1.4369109870        6.1274199490
> H       -6.0451288220        1.5295950170        6.9173879620
> H       -7.6028809550        1.4984170200        6.4283828740
> O        5.9876742360       13.7289600400       32.1050605800
> H        5.3575072290       13.5244903600       31.3560104400
> H        6.8273448940       14.1265897800       31.7351398500
> O       11.5629901900       14.0792503400       12.7357702300
> H       12.5351600600       14.1180000300       12.9668397900
> H       11.0290699000       13.9200601600       13.5661802300
> O       10.6336603200       25.3037300100        4.4310112000
> H       10.8554296500       25.0196609500        3.4982070920
> H        9.7695083620       24.8851699800        4.7103872300
> O        5.1833648680        7.2760071750        8.0925750730
> H        4.7240071300        6.5712900160        7.5518670080
> H        5.5972919460        6.8585391040        8.9015159610
> O        1.4953659770       30.6991806000        2.6371519570
> H        0.6036800146       31.1431598700        2.5489530560
> H        2.1021590230       31.0228290600        1.9111679790
> O       -9.7602252960       14.2453699100       -2.5633399490
> H       -9.3266706470       14.1178903600       -3.4554040430
> H      -10.5760002100       14.8142995800       -2.6674449440
> O       -5.1042947770      -12.1834096900        8.9720172880
> H       -4.6900739670      -11.5089702600        9.5832042690
> H       -5.1444129940      -13.0702199900        9.4323968890
> O      -15.7263603200        6.2579989430       17.0884704600
> H      -15.5328502700        6.2556829450       16.1073703800
> H      -16.6854496000        6.4980912210       17.2385006000
> O       12.6317701300       14.4908199300       16.0486393000
> H       11.8019504500       14.0494899700       15.7071504600
> H       13.0116195700       13.9507799100       16.7996807100
> O        1.9309530260       -3.5079879760       -5.8703041080
> H        1.9928729530       -3.9475829600       -4.9742441180
> H        2.4853489400       -4.0157399180       -6.5297222140
> O        6.0985279080        5.0226740840      -11.2956104300
> H        6.9401221280        4.5451087950      -11.5479002000
> H        5.4279122350        4.3613519670      -10.9595603900
> O       19.0567798600       19.0718803400       -7.8251829150
> H       19.8506794000       18.4722995800       -7.7240648270
> H       18.2364196800       18.5947704300       -7.5099749570
> O        9.2357110980       -3.6532180310       -8.0863399510
> H        8.3350200650       -3.2188360690       -8.0780181880
> H        9.9295263290       -2.9772350790       -8.3346681590
> O        7.7852249150       -8.8296365740       28.9161701200
> H        7.5812191960       -7.8542170520       28.8328704800
> H        6.9358749390       -9.3541021350       28.8566608400
> O        2.5885701180       -2.9336860180       25.4869499200
> H        3.5005459790       -3.3098630910       25.3232708000
> H        2.3921630380       -2.9502830510       26.4673404700
> O       15.2894496900        0.5898076892       16.5064296700
> H       15.8016901000       -0.2662520111       16.4373893700
> H       15.0548496200        0.9127750993       15.5895595600
> O        6.7889571190      -15.5314397800       29.8215808900
> H        7.2313189510      -14.6445999100       29.6880397800
> H        7.1022529600      -15.9340696300       30.6816597000
> O       18.7889995600      -13.7067098600        0.0683008432
> H       19.6800499000      -13.4107503900        0.4124544859
> H       18.7325401300      -13.5220699300       -0.9128828049
> O       -6.0905961990        6.6140809060       -2.1434650420
> H       -5.1151981350        6.6441450120       -1.9250750540
> H       -6.5968790050        6.2553792000       -1.3592389820
> O      -15.2293300600      -22.1320705400       17.3098297100
> H      -14.9688196200      -21.7737503100       16.4133091000
> H      -15.7653799100      -22.9679603600       17.1917896300
> O       -1.9425139430      -20.0846405000       13.8416500100
> H       -1.7991529700      -19.3675708800       13.1595602000
> H       -2.4335999490      -20.8489208200       13.4236698200
> O       -7.4559588430      -11.3454704300       16.1414909400
> H       -6.8493747710      -12.1076297800       16.3677196500
> H       -7.4457440380      -11.1933202700       15.1531896600
> O      -14.8056402200        8.6837205890        2.8182199000
> H      -14.4863901100        8.3427476880        1.9340159890
> H      -14.4592104000        9.6105747220        2.9628810880
> O       -3.4793329240      -16.5132808700       17.1897201500
> H       -2.8916480540      -16.5810298900       17.9959602400
> H       -4.4258937840      -16.7033996600       17.4502506300
> O       18.7066192600      -20.6492290500        9.6406984330
> H       18.9071006800      -21.5312595400        9.2142906190
> H       19.3028507200      -19.9473590900        9.2509632110
> O       23.3040504500       -4.8301239010       -6.9131498340
> H       23.1868000000       -4.5663127900       -5.9557290080
> H       23.2303390500       -5.8239140510       -6.9965138440
> O       18.2887992900      -20.3793907200       14.6533298500
> H       17.4711399100      -20.2374401100       15.2112598400
> H       19.0211105300      -19.7800293000       14.9765901600
> O        5.9920182230      -26.1645603200       19.2469101000
> H        6.2725839610      -26.9208202400       18.6558494600
> H        6.3916811940      -26.2856407200       20.1555404700
> O        0.5858315825       -9.4286632540        7.9763879780
> H        0.7663053274       -8.4498472210        8.0730733870
> H       -0.3858307898       -9.5714607240        7.7880229950
> O        6.9401011470       -5.6402611730        3.7258009910
> H        6.8886771200       -4.6417498590        3.7075579170
> H        6.3576879500       -5.9906959530        4.4592790600
> O       15.5923500100      -19.5777702300       12.1702203800
> H       15.7821397800      -20.4062690700       12.6970701200
> H       14.8720598200      -19.0523891400       12.6231603600
> O       18.3078498800       -3.2103199960       20.1764602700
> H       18.1386909500       -3.0131859780       21.1421394300
> H       19.0365295400       -3.8906400200       20.0977897600
> O        4.0698118210       10.8271398500       19.4399299600
> H        4.3717551230       10.3203496900       18.6324691800
> H        3.0707581040       10.8210496900       19.4829998000
> O        2.2673039440        3.6043438910      -20.6733608200
> H        2.1847729680        4.4563918110      -21.1902694700
> H        1.3559830190        3.2734670640      -20.4283790600
> O      -15.9424104700       -7.4419379230       26.2676696800
> H      -16.3873901400       -8.3072175980       26.0368309000
> H      -15.0194101300       -7.6220698360       26.6076908100
> O        4.4208941460       -2.7810759540        5.4297151570
> H        4.4763960840       -1.8305150270        5.7352499960
> H        4.0552358630       -3.3477380280        6.1680841450
> O       -2.3844859600        0.0014956809        6.6617770200
> H       -2.7840919490        0.8504304886        7.0076460840
> H       -2.3772621150       -0.6842746139        7.3895602230
> O       -4.1548781390      -10.2424402200       10.8390998800
> H       -4.8367738720       -9.9070796970       11.4891395600
> H       -3.6689410210       -9.4669618610       10.4359798400
> O       11.1240396500       -1.4434219600       17.0693092300
> H       11.5040903100       -0.9340323806       16.2972507500
> H       11.8656396900       -1.8828749660       17.5761909500
> O       -2.3290939330       25.0212497700        4.0787758830
> H       -2.1426000600       24.1242408800        3.6780259610
> H       -2.1406819820       24.9934501600        5.0604729650
> O        2.2838439940      -19.0326499900      -14.6451702100
> H        1.9995299580      -18.2669792200      -15.2221603400
> H        3.2786979680      -19.0226192500      -14.5443496700
> O        3.2246708870       -7.4944529530       -4.3810172080
> H        2.7745270730       -6.6068930630       -4.2830061910
> H        3.7548100950       -7.6922078130       -3.5564889910
> O       19.1466999100        1.0642369990       -7.2634291650
> H       19.4136600500        0.2497743964       -6.7482748030
> H       18.3008594500        1.4373790030       -6.8822360040
> O       -7.2083911900      -15.8380899400        1.4924830200
> H       -6.3951678280      -16.4171905500        1.5500429870
> H       -6.9854259490      -14.9986200300        0.9969385862
> O       16.0042400400        4.9152541160        0.0252191350
> H       16.1905593900        4.4560651780       -0.8433613181
> H       16.0468998000        5.9057559970       -0.1054954007
> O        4.1319541930       -8.3429908750       28.3760509500
> H        4.5718650820       -9.2380638120       28.4490108500
> H        4.5954799650       -7.7998142240       27.6759796100
> O       -1.9347469810        2.5363090040        3.1153540610
> H       -1.6145900490        2.5159709450        2.1682078840
> H       -2.2279930110        1.6199300290        3.3878540990
> O       -2.2045230870       13.2837200200      -12.6586303700
> H       -2.9724769590       13.7232599300      -13.1245203000
> H       -1.7795629500       13.9345998800      -12.0295400600
> O       -5.8593249320       -6.4418678280        5.0101008420
> H       -5.8730468750       -5.9205980300        5.8633818630
> H       -5.6769270900       -7.4044690130        5.2104258540
> O        2.8715860840      -41.1595611600       13.2200698900
> H        2.5170300010      -42.0926094100       13.1591596600
> H        3.4940710070      -40.9889793400       12.4562501900
> O       -5.6834068300      -13.4463300700       16.1396999400
> H       -4.6837768550      -13.4303998900       16.1617393500
> H       -5.9920611380      -14.1991996800       15.5583896600
> O       -9.2530632020      -11.0600595500        0.1062413976
> H       -9.6318407060      -11.3429899200       -0.7749382854
> H       -8.5087080000      -10.4094696000       -0.0443206727
> O        4.6813888550      -24.7292995500       17.1939201400
> H        4.5698761940      -23.7367706300       17.2434806800
> H        5.3295488360      -25.0273208600       17.8946895600
> O       13.1200504300      -15.6748399700        0.2870868146
> H       13.5637397800      -15.4321603800        1.1497839690
> H       12.7646904000      -16.6077194200        0.3458752930
> O       14.0723104500       -8.2146472930        0.5484092832
> H       14.2656297700       -9.1579246520        0.2784964144
> H       14.9328603700       -7.7266530990        0.6943736076
> O        0.8476377130       -2.5792510510      -13.0213298800
> H        0.0894347280       -3.0452759270      -12.5653095200
> H        1.1422419550       -1.8008409740      -12.4670000100
> O      -14.5806102800       -7.8270778660       18.6847190900
> H      -14.7017002100       -7.0735402110       19.3308792100
> H      -14.7601499600       -7.5020990370       17.7562007900
> O        6.4466061590       -8.9396705630      -11.3751602200
> H        6.7375969890       -9.8066406250      -10.9705801000
> H        6.7038059230       -8.1863765720      -10.7698602700
> O        8.8441743850       -5.0076851840       -0.1544272006
> H        8.6422996520       -4.0793662070        0.1577761024
> H        8.7369260790       -5.6463508610        0.6075462103
> O       11.8955698000      -10.6537103700       -0.9176762104
> H       11.5338296900      -10.2033395800       -0.1013972983
> H       12.2312498100       -9.9631233220       -1.5583089590
> O        2.8097751140        1.5245250460       12.6964902900
> H        3.5301508900        1.1946469550       12.0863800000
> H        3.2143769260        2.0914449690       13.4140501000
> O       13.7764701800       -1.6502660510      -35.9356918300
> H       13.4905195200       -1.7221109870      -36.8912391700
> H       14.1009998300       -2.5408339500      -35.6169891400
> O        0.8996673226       -9.7902936940       10.6618204100
> H        0.1228422001       -9.3980627060       11.1544704400
> H        0.8837146163       -9.4785242080        9.7117996220
> O        8.8378982540       -4.5384950640        7.9917140010
> H        8.4430418010       -3.7763910290        8.5048265460
> H        9.3345794680       -5.1398978230        8.6175117490
> O        5.9047570230       -7.1130108830        1.7697260380
> H        6.4974179270       -6.5645270350        2.3595709800
> H        6.4437580110       -7.4969139100        1.0199949740
> O        0.1257956028        7.9355010990       24.3161106100
> H        0.4811159074        7.2943210600       23.6359291100
> H       -0.1318776011        8.7903547290       23.8657398200
> O        9.4348363880        4.6838111880       22.8406906100
> H        9.9449491500        5.0845642090       23.6017303500
> H        8.9482727050        3.8696479800       23.1575393700
> O       31.7905292500       -1.7456979750       23.9937706000
> H       30.8922691300       -1.3603359460       23.7824993100
> H       31.8032093000       -2.0609099860       24.9426994300
> O        9.9439220430      -33.5194511400      -10.4981498700
> H       10.6879997300      -33.6011390700      -11.1612396200
> H        9.8290624620      -34.3886604300      -10.0172500600
> O      -11.6975097700      -21.4006500200       16.0870494800
> H      -12.2367601400      -21.8667297400       15.3856401400
> H      -11.8945503200      -21.8029594400       16.9811000800
> O        8.7952833180        0.7938892841       -4.5074138640
> H        9.4708299640        0.0584271029       -4.4551391600
> H        9.2579011920        1.6579610110       -4.7058219910
> O       -3.4126629830      -11.0042104700       -8.5234289170
> H       -2.6938929560      -11.6715898500       -8.7183065410
> H       -4.0752968790      -11.4034299900       -7.8897538190
> O      -10.8623104100      -10.9505395900      -11.3084402100
> H      -11.1361398700      -10.6644601800      -10.3901996600
> H       -9.8656864170      -10.9188404100      -11.3841400100
> O       -7.1984839440       -4.1395668980       -9.6254434590
> H       -6.6946930890       -4.8090109830       -9.0795135500
> H       -6.6901540760       -3.9427719120      -10.4638204600
> O       16.1055507700       22.0436306000        4.4634561540
> H       17.0163192700       22.3078994800        4.7807111740
> H       16.0527305600       22.1555500000        3.4711439610
> O       -0.7554963231      -14.4008302700       -1.9404850010
> H       -1.3923710580      -15.0234098400       -2.3952279090
> H       -0.1582549065      -13.9783697100       -2.6222701070
> O        5.2982549670       10.0752201100      -26.2850494400
> H        5.5068631170       10.7481498700      -26.9947395300
> H        4.7042708400       10.4905901000      -25.5960998500
> O      -13.2269601800       13.7027101500        3.5563509460
> H      -12.2595596300       13.5833196600        3.3330299850
> H      -13.3148298300       14.3192596400        4.3387498860
> O       22.3552494000       11.9967699100       -3.5719540120
> H       21.5527496300       12.5380201300       -3.8230600360
> H       22.4306392700       11.9548902500       -2.5756800170
> O       -4.0282769200       -6.1725010870       12.6798696500
> H       -3.7631459240       -6.8826150890       13.3321304300
> H       -3.2105040550       -5.8032889370       12.2383699400
> O      -24.6962204000       10.0426502200       16.8302307100
> H      -23.7598991400        9.8332128520       16.5484104200
> H      -25.2528705600        9.2134246830       16.7798900600
> O      -17.5943107600        9.4395980830       -4.7737832070
> H      -18.0235900900        8.5554742810       -4.5892801280
> H      -17.9680995900        9.8217592240       -5.6189069750
> O       -0.9856886268       21.4794902800       13.6548500100
> H       -1.9265650510       21.7338695500       13.8785495800
> H       -0.4975908101       21.2370891600       14.4933099700
> O       -1.1863989830        9.0905122760      -15.2928495400
> H       -1.4938089850       10.0142698300      -15.5212497700
> H       -1.2783709760        8.9425153730      -14.3081502900
> O      -19.6584892300       -6.8785991670      -19.4717598000
> H      -20.2231102000       -7.3382530210      -20.1572704300
> H      -20.1636791200       -6.8165760040      -18.6109790800
> O      -12.0103101700        5.4478740690      -28.6109504700
> H      -12.9876098600        5.6578979490      -28.5829105400
> H      -11.5386896100        6.1299300190      -29.1698494000
> O       -5.0757970810       24.7751197800        4.5417590140
> H       -4.1093602180       25.0074291200        4.4320669170
> H       -5.5326957700       25.4905490900        5.0703492160
> O       11.1351499600        4.9195179940        8.5549106600
> H       10.5785102800        5.5518012050        8.0160522460
> H       11.6658601800        4.3358159070        7.9403920170
> O       -5.0755348210       13.1556797000       -6.4029998780
> H       -5.9840269090       12.7812099500       -6.5885038380
> H       -5.1316409110       13.8071804000       -5.6464262010
> O      -10.7712497700        0.1021014005      -30.9697799700
> H      -10.4721403100        0.2516075969      -31.9122104600
> H      -10.4066095400       -0.7680829167      -30.6383895900
> O      -19.8408908800       30.2198791500      -24.2326107000
> H      -19.5435905500       30.2701606800      -23.2791500100
> H      -19.1762104000       30.6888599400      -24.8142204300
> O        5.0258979800       25.7263603200      -14.2277603100
> H        5.5314989090       25.5642395000      -13.3803596500
> H        5.5771579740       26.2909793900      -14.8420200300
> O      -10.0822801600        7.2620368000       -4.5590691570
> H       -9.1113891600        7.4843220710       -4.4698991780
> H      -10.5926799800        7.6932659150       -3.8150689600
> O        6.9001498220       15.9685697600        0.0455229729
> H        7.1627998350       15.0169401200        0.2049842030
> H        6.0670862200       15.9963502900       -0.5069556236
> O      -16.0830707600       11.2517099400       -0.6463987231
> H      -16.5283908800       10.6482200600        0.0150247076
> H      -15.0912103700       11.1994600300       -0.5302554965
> O       -7.3500242230      -14.6003503800      -18.6646404300
> H       -7.2105522160      -14.9814100300      -17.7506694800
> H       -8.3300876620      -14.5183401100      -18.8456096600
> O      -11.8519601800       20.4749698600      -15.7891702700
> H      -10.9885101300       20.8918705000      -15.5051803600
> H      -12.0950899100       20.8012104000      -16.7026500700
> O       -5.4041690830        2.0802049640        8.4923906330
> H       -5.3611269000        1.4461309910        9.2644643780
> H       -4.5361828800        2.5707418920        8.4151086810
> O       -3.9059290890       -7.6336979870       -5.9084091190
> H       -3.6124739650       -8.3584213260       -6.5318350790
> H       -3.3301711080       -7.6438851360       -5.0908517840
> O      -22.1504802700      -15.6694097500       -9.0634231570
> H      -21.2207298300      -15.7581796600       -8.7061014180
> H      -22.1528301200      -15.8767099400      -10.0417003600
> O       -8.0897035600       -1.7225589750       -7.9950370790
> H       -7.8880019190       -2.5708599090       -8.4846305850
> H       -8.5968980790       -1.9326039550       -7.1591939930
> O       -1.5554720160      -20.3058490800       -8.3220129010
> H       -1.8084540370      -20.2583103200       -9.2883157730
> H       -1.4066280130      -21.2601699800       -8.0629539490
> O      -23.6907806400       10.3968801500       -5.5846858020
> H      -24.2300701100       10.3233499500       -6.4235911370
> H      -24.0844993600       11.1029796600       -4.9961209300
> O       -7.4503130910        7.2386341090       13.2865295400
> H       -7.9517149930        6.3837180140       13.1534299900
> H       -6.5322728160        7.1503000260       12.9000101100
> O      -23.9891204800       18.0872993500        9.2889537810
> H      -24.7583293900       18.5580196400        8.8568115230
> H      -23.7532692000       18.5493907900       10.1438503300
> O       -0.6004899740        5.3074831960      -14.0626897800
> H       -0.3787581921        4.4556179050      -13.5881795900
> H        0.2117892951        5.8895721440      -14.0997695900
> O        3.4733109470       11.4327697800        0.3751913011
> H        2.4896221160       11.4371900600        0.1953656971
> H        3.7078061100       10.6320800800        0.9264723063
> O       -6.9009342190        8.1255273820        5.0917081830
> H       -7.1460218430        9.0451021190        5.3988170620
> H       -6.9075860980        7.5005550380        5.8723258970
> O      -19.0276298500        3.8193531040        5.0807991030
> H      -18.1331691700        3.3722870350        5.0897917750
> H      -19.7465801200        3.1256771090        5.0369181630
> O      -20.5637302400        5.2867751120        6.5349130630
> H      -21.1410408000        5.8469448090        5.9408421520
> H      -19.8608207700        4.8341932300        5.9861969950
> O       -2.2249081130       17.1636104600      -19.1491909000
> H       -2.7455830570       17.6513004300      -18.4484291100
> H       -1.4660639760       17.7361908000      -19.4595298800
> O       -4.5482239720       22.0206604000       -2.0195510390
> H       -4.2984690670       21.3096008300       -1.3622740510
> H       -5.5356731410       21.9981308000       -2.1758720870
> O       10.2706403700      -10.5949096700       -6.5307288170
> H       10.2874202700       -9.5950832370       -6.5225048070
> H        9.5790214540      -10.9219999300       -5.8867797850
> O      -26.5034599300       -3.5517930980      -19.2506198900
> H      -26.7164306600       -3.6769540310      -20.2196292900
> H      -25.6413192700       -3.0532031060      -19.1604900400
> O      -23.3560390500       19.9910297400      -26.0946903200
> H      -23.3382797200       19.1210804000      -25.6018695800
> H      -23.0387306200       20.7225494400      -25.4911994900
> O       -6.4457888600       -2.3103449340      -19.5771007500
> H       -6.9519047740       -2.0656690600      -18.7500705700
> H       -5.9953160290       -1.4969409700      -19.9451293900
> O        3.8036749360       -4.0724577900        7.7335929870
> H        3.8996710780       -3.6701610090        8.6440553670
> H        3.8182981010       -5.0696849820        7.8065590860
> O       -0.7353562713        2.1271209720       -6.9382371900
> H        0.0306917578        1.7263089420       -7.4407510760
> H       -1.4843189720        1.4663009640       -6.8895459180
> O      -10.4751701400       24.6536808000      -17.6184806800
> H      -10.0528698000       25.5316791500      -17.8438091300
> H      -10.8487501100       24.2405490900      -18.4489994000
> O        0.0291593149       -1.3141269680       -6.6864809990
> H        0.7726882100       -0.6544877887       -6.7962088580
> H        0.3811106980       -2.1442379950       -6.2539930340
> O      -17.3868408200        6.1585931780      -15.3716297100
> H      -16.6099605600        6.1605010030      -16.0012702900
> H      -17.8795108800        5.2921628950      -15.4527196900
> O       11.7585802100       17.4887695300      -22.6224193600
> H       12.4576396900       17.0338707000      -23.1741199500
> H       12.1977701200       18.0032405900      -21.8859195700
> O        1.5854870080        6.1208710670      -12.0561103800
> H        1.4480069880        5.3690509800      -11.4112396200
> H        1.9231749770        5.7576642040      -12.9244699500
> O       13.4590702100        7.1949000360       -8.5413122180
> H       12.6725902600        7.3807148930       -7.9523100850
> H       13.9060401900        6.3511261940       -8.2442321780
> O       14.0017404600       27.3508491500        0.0392709523
> H       13.1137599900       27.4163703900        0.4944593012
> H       14.7256803500       27.2966995200        0.7270051837
> O       10.8514995600        1.0117360350      -14.1920604700
> H       11.2852497100        0.4532259107      -14.8991098400
> H       11.5558300000        1.4238950010      -13.6140899700
> O       -9.6214294430       -5.1860461240      -17.9182090800
> H      -10.5423402800       -4.8219079970      -18.0572204600
> H       -9.1877803800       -5.3434519770      -18.8054409000
> O      -22.9835205100        3.4027390480        8.4625177380
> H      -22.7953701000        3.9311070440        9.2904205320
> H      -23.7471809400        3.8181660180        7.9683079720
> O       -5.4328460690        3.8723421100       -3.2860889430
> H       -5.2917799950        3.0879030230       -2.6821389200
> H       -4.5621128080        4.1326670650       -3.7032868860
> O        1.1546750070        4.2705612180      -35.1105995200
> H        1.1556379800        4.2327442170      -34.1113205000
> H        0.2905018926        3.9057290550      -35.4571609500
> O       11.2382097200       -7.7885971070        6.7155032160
> H       10.5113201100       -7.3215298650        6.2120261190
> H       12.1176395400       -7.6087889670        6.2747368810
> O       -3.0137679580       -2.2681839470      -10.2935800600
> H       -3.3384430410       -2.7794520850       -9.4978456500
> H       -3.3632969860       -1.3321089740      -10.2536697400
> O       18.6454906500        7.2862200740      -32.1305503800
> H       18.2527694700        7.1210699080      -31.2258491500
> H       19.0726509100        6.4468879700      -32.4668006900
> O       -7.3829140660       12.8410596800        2.0440790650
> H       -6.8787980080       12.4321699100        1.2833720450
> H       -8.2837743760       13.1368198400        1.7263120410
> O       -3.5321779250        9.0953254700       13.2721099900
> H       -4.4480071070        8.8811674120       13.6118097300
> H       -3.1899070740        8.3280038830       12.7298297900
> O       -2.2243011000       12.7785196300      -31.1654701200
> H       -2.0477359290       12.1769104000      -30.3864307400
> H       -3.1587910650       12.6359500900      -31.4916591600
> O      -21.3079395300        5.3196940420       18.8246707900
> H      -20.7071209000        5.9495329860       19.3169307700
> H      -21.9652309400        5.8420372010       18.2814197500
> O       11.9490900000        5.2562060360       -0.4223980010
> H       12.2981796300        4.5633797650        0.2085787952
> H       12.4737501100        5.2268400190       -1.2732059960
> O      -20.8911094700        9.0811977390      -20.4729404400
> H      -21.4228706400        9.4726085660      -19.7219200100
> H      -19.9168300600        9.2321472170      -20.3056297300
> O        1.1914819480      -12.9289903600      -11.1509704600
> H        0.3547736108      -13.3816700000      -10.8427496000
> H        1.9799560310      -13.3360004400      -10.6898202900
> O       -1.5322090390       -9.3961887360       -5.9037418370
> H       -1.2976820470       -9.2533769610       -4.9421801570
> H       -1.6335300210      -10.3752498600       -6.0802879330
> O      -16.2834606200      -10.7997198100        6.0806140900
> H      -16.2207107500      -10.0008201600        5.4824299810
> H      -16.3771095300      -11.6257600800        5.5248408320
> O      -26.9739608800       12.2272701300        7.8004360200
> H      -26.7859706900       12.1586504000        8.7802066800
> H      -27.6849193600       11.5699100500        7.5505871770
> O       12.6334495500        0.2760838866       -3.5767788890
> H       12.7894802100        1.1059789660       -3.0411219600
> H       13.0917997400        0.3593688905       -4.4616360660
> O      -10.8734502800        3.2531669140        8.8050575260
> H      -11.3896198300        3.6561970710        8.0493240360
> H      -10.1576004000        3.8880209920        9.0957803730
> O      -13.0105600400      -14.2740697900       -5.1668481830
> H      -12.9232502000      -13.7752800000       -4.3045358660
> H      -13.7463502900      -13.8717804000       -5.7116208080
> O      -17.8464698800        2.7741680150      -23.5395908400
> H      -17.7017402600        3.7538990970      -23.4011001600
> H      -18.7075004600        2.5005331040      -23.1109199500
> O      -11.2972097400      -32.6445999100      -19.1991901400
> H      -10.7575302100      -33.2100486800      -19.8229007700
> H      -10.8454599400      -32.6070900000      -18.3078403500
> O       -8.0861520770       -8.2972908020        7.5875630380
> H       -8.9735507970       -8.2760629650        8.0480766300
> H       -8.2219066620       -8.4543972020        6.6093559270
> O      -14.2111997600       -8.6666097640       11.1317100500
> H      -15.1686296500       -8.7937707900       11.3908300400
> H      -13.6440496400       -9.3351106640       11.6127996400
> O        2.3735051160       10.3193397500        6.4048109050
> H        2.5351309780       10.3366203300        7.3915109630
> H        1.4280289410       10.5855503100        6.2171840670
> O      -27.7456398000       -8.4191694260        9.5675210950
> H      -27.7851600600       -7.5189971920        9.1337833400
> H      -27.6294803600       -9.1223640440        8.8660764690
> O        7.7396168710      -19.3477401700       -5.2294149400
> H        8.6956787110      -19.2977695500       -4.9405398370
> H        7.2508368490      -20.0021495800       -4.6524868010
> O      -14.5820903800       -3.3389229770       -5.5723958020
> H      -13.6497297300       -3.0746788980       -5.8191328050
> H      -15.0860996200       -3.5928928850       -6.3979091640
> O        9.7739086150        2.9279339310        2.5851380830
> H       10.0452604300        2.0194048880        2.9028570650
> H        8.9540557860        2.8515319820        2.0176839830
> O      -19.5570201900       -3.9283740520       -9.9371643070
> H      -19.6161994900       -4.8946471210      -10.1877899200
> H      -18.8019599900       -3.5007309910      -10.4341697700
> O       -4.0995969770      -28.7124691000       -7.9984188080
> H       -4.8257431980      -29.3912792200       -7.8892149930
> H       -3.2422800060      -29.0806102800       -7.6385850910
> O      -20.4457206700      -26.3782692000      -15.7477998700
> H      -20.8224906900      -27.1116008800      -15.1818800000
> H      -20.1965198500      -25.6034107200      -15.1668500900
> O        0.1369166970       -3.8142731190       -8.8679933550
> H        0.5248438120       -3.2222940920       -8.1615419390
> H       -0.6647571921       -4.2876410480       -8.5029716490
> O       -3.0767350200        3.7805991170       -5.0416111950
> H       -2.1469678880        4.1478919980       -5.0165228840
> H       -3.3069410320        3.5198109150       -5.9791579250
> O      -30.5638599400        5.3042311670       11.9853000600
> H      -30.9120597800        4.9345278740       12.8467302300
> H      -31.0080509200        4.8394918440       11.2193298300
> O        4.5587692260      -15.9682598100      -13.8809299500
> H        3.9027609830      -15.5545101200      -14.5121698400
> H        5.0568170550      -16.6982708000      -14.3489399000
> O        3.3334250450       -1.9480669500       -9.3697786330
> H        3.8253469470       -2.7367470260       -9.7385559080
> H        3.8566420080       -1.5518499610       -8.6152887340
> O        0.9073107839        0.5424907804      -16.7446804000
> H        1.6545640230        1.1993360520      -16.8455104800
> H        0.1919188946        0.9373462796      -16.1682205200
> O       -4.7769021990      -26.3946209000       -6.4939332010
> H       -5.5749659540      -26.6831207300       -5.9649109840
> H       -4.5561499600      -27.0948391000       -7.1728801730
> O      -21.6064891800       -6.6732430460        7.9668531420
> H      -21.1007995600       -7.5349769590        8.0079002380
> H      -22.5565300000       -6.8310980800        8.2361440660
> O       -2.1631579400       13.3068103800      -20.7704505900
> H       -2.9041249750       13.4887599900      -20.1240196200
> H       -1.9820239540       12.3238601700      -20.8018302900
> O      -17.5880909000      -17.6146297500      -11.5743398700
> H      -16.6267890900      -17.6518497500      -11.3013696700
> H      -17.9772090900      -18.5355091100      -11.5507202100
> O      -14.3125896500      -13.7301998100        2.6022670270
> H      -14.0195398300      -12.8629999200        3.0048570630
> H      -14.0641202900      -13.7489595400        1.6338109970
> O       -8.3877954480      -22.7978897100       -6.5599408150
> H       -8.8970441820      -23.2763595600       -7.2752962110
> H       -8.8880243300      -22.8600406600       -5.6962809560
> O       -1.5482759480        5.3888058660      -21.7856998400
> H       -1.7065889840        5.8371129040      -20.9059600800
> H       -1.5976029630        4.3969750400      -21.6680698400
> O       10.2929201100       -1.2640609740       -3.5837919710
> H       11.2123699200       -0.8708608747       -3.5864009860
> H       10.2912502300       -2.1114308830       -4.1147909160
> O      -12.1140604000       14.6265001300       -5.4067897800
> H      -11.3909101500       14.2633199700       -5.9942870140
> H      -12.9784202600       14.6365804700       -5.9095678330
> O       -6.5716819760       16.9708309200      -22.9785308800
> H       -6.6911668780       16.4502506300      -22.1331100500
> H       -5.5970292090       17.1264591200      -23.1392402600
> O       10.3621902500       -1.8163859840       13.5179700900
> H       11.0081796600       -2.5707519050       13.4012002900
> H       10.8549299200       -0.9985656142       13.8152504000
> O      -12.0291700400       18.5845794700       -1.3177200560
> H      -11.2568101900       19.1018695800       -1.6863149400
> H      -11.7056303000       17.9693107600       -0.5988637209
> O      -18.1867103600        5.2567467690      -22.1121006000
> H      -18.2696704900        4.7648601530      -21.2454109200
> H      -17.8585205100        6.1852397920      -21.9383392300
> O       14.9879903800        7.2991089820      -18.9215393100
> H       14.9723596600        8.2202825550      -18.5327091200
> H       15.9043102300        6.9110531810      -18.8226699800
> O      -14.4963903400        7.3488988880        0.6140938997
> H      -15.0744400000        7.5988359450       -0.1626912057
> H      -13.9401102100        6.5535440440        0.3733536899
> O       -0.5653452277        7.2533488270       -8.4876537320
> H       -1.0312900540        6.3692030910       -8.4532957080
> H       -0.5798692703        7.6016049390       -9.4249410630
> O       -2.0598440170      -29.8750896500      -13.3915901200
> H       -2.3039119240      -29.3829307600      -14.2271795300
> H       -1.5893470050      -29.2543296800      -12.7644596100
> O       -1.2061419490        4.9242272380       -2.4476370810
> H       -0.9444425106        4.5926570890       -3.3540439610
> H       -0.4424276948        4.8003940580       -1.8140720130
> O       -2.8434669970      -13.9679603600       -8.8149166110
> H       -3.1187310220      -14.9052200300       -8.6009769440
> H       -2.1222751140      -13.9821996700       -9.5075044630
> O        7.3473491670       11.7602596300       -6.9240121840
> H        6.7164821620       11.3366003000       -7.5740289690
> H        7.1998348240       12.7492504100       -6.9126071930
> O       -8.7240104680        7.5850729940       -0.1247622967
> H       -9.1228036880        8.0432224270       -0.9191572070
> H       -8.2639293670        8.2594175340        0.4528059065
> O      -13.5247201900      -17.6606006600       -6.7753472330
> H      -13.4146003700      -17.8653392800       -5.8027439120
> H      -14.2517995800      -18.2319507600       -7.1560320850
> O        6.2225928310       10.8519897500       12.6787099800
> H        6.5510478020       11.4904403700       11.9826498000
> H        5.6901721950       10.1271495800       12.2415199300
> O      -10.8495397600      -14.4772501000        2.7225420480
> H      -10.1929197300      -15.1997098900        2.9391009810
> H      -11.6287803600      -14.5370798100        3.3463950160
> O       -5.7984189990       -3.4058730600      -15.4564199400
> H       -6.1889228820       -2.5023059840      -15.6326999700
> H       -6.5064129830       -4.0091438290      -15.0892601000
> O        5.3678441050       13.1007604600        1.5423660280
> H        4.6563491820       12.5779600100        1.0728340150
> H        6.2044939990       13.0916099500        0.9947044849
> O      -20.4718208300       -0.5517417789        6.7110829350
> H      -20.6006107300        0.4209493101        6.9041738510
> H      -20.5694294000       -1.0753769870        7.5574159620
> O       -3.8152880670       10.1609401700        3.1541030410
> H       -3.8152179720        9.1650609970        3.0633590220
> H       -4.6098651890       10.4468002300        3.6897609230
> O      -16.9991893800       -5.0063109400       11.2175703000
> H      -17.5265693700       -5.7156429290       10.7498903300
> H      -17.0671196000       -5.1379132270       12.2065401100
> O      -28.7508907300      -21.1081790900       -0.0541890040
> H      -28.1443100000      -21.8305606800       -0.3861646950
> H      -28.7290992700      -20.3363800000       -0.6896858215
> O        3.4619779590       -3.3277390000      -14.4305095700
> H        2.7243680950       -2.9782190320      -13.8527898800
> H        3.7572999000       -4.2205200200      -14.0903301200
> O       -8.7574691770       -6.5465297700        1.1573330160
> H       -7.9222421650       -6.9632358550        1.5161540510
> H       -8.6379413600       -5.5552840230        1.1012640000
> O        1.5641770360      -10.0841703400       -4.7147040370
> H        1.6532700060      -10.1513900800       -5.7084569930
> H        2.1744399070       -9.3695106510       -4.3728899960
> O        1.9499620200      -10.2456102400       -7.5272932050
> H        1.7494670150       -9.4696331020       -8.1253452300
> H        1.2850159410      -10.9740696000       -7.6921730040
> O       -9.0360431670       26.8412399300       10.7495203000
> H       -9.7049942020       27.3427505500       10.2008895900
> H       -8.8869285580       27.3211994200       11.6140403700
> O       -9.1538848880       -4.1801319120       -1.1846569780
> H       -9.8899488450       -3.5442891120       -1.4168469910
> H       -8.9471426010       -4.1087307930       -0.2088700980
> O      -20.2378692600       15.9806499500       33.0882110600
> H      -20.6787395500       15.7447900800       33.9542388900
> H      -19.9667396500       15.1434202200       32.6133117700
> O      -14.8532495500       10.7108297300        7.3277459140
> H      -14.0750503500       10.6968298000        7.9555950160
> H      -15.7045202300       10.7258501100        7.8522729870
> O       -7.3894371990       14.0143604300        7.9355669020
> H       -7.4141559600       15.0073900200        7.8203310970
> H       -6.4649910930       13.7313404100        8.1911067960
> O       -4.5665988920       20.8107204400      -20.9538307200
> H       -4.8747959140       21.4976596800      -20.2957096100
> H       -4.8063488010       19.8987999000      -20.6207695000
> O       -5.2065968510        6.6532797810       33.3986396800
> H       -5.3588218690        5.9192361830       32.7368087800
> H       -4.2244958880        6.8112740520       33.5011787400
> O       -8.1915426250        3.9326219560       -2.2220690250
> H       -7.1985630990        3.8976399900       -2.3350620270
> H       -8.6160259250        3.2210710050       -2.7819879060
> O       15.7238502500        2.1140570640       -4.0439209940
> H       16.0888309500        1.3146530390       -3.5666921140
> H       14.8657398200        2.3956010340       -3.6145370010
> O      -13.0374898900        8.9237136840       13.0648498500
> H      -13.8143100700        9.2268409730       12.5128803300
> H      -12.2925901400        9.5859870910       12.9841203700
> O      -15.5767602900       -6.0714712140        5.7410788540
> H      -15.8114795700       -5.5225467680        6.5433192250
> H      -16.3792705500       -6.1594619750        5.1509699820
> O      -14.2440900800       24.2061290700       26.8365707400
> H      -14.5633297000       23.3749809300       27.2918300600
> H      -14.6005897500       24.2325592000       25.9026508300
> O       -5.8040208820      -13.2643299100        4.6004991530
> H       -6.2444238660      -13.7673597300        5.3441419600
> H       -6.4628691670      -13.1147403700        3.8632459640
> O        0.8715922832       14.3697204600       -1.5040179490
> H        1.1973259450       14.5212898300       -2.4372510910
> H        1.3583220240       13.5936698900       -1.1029789450
> O      -16.1258602100       -5.8909177780       38.7075004600
> H      -16.8456993100       -5.7618379590       39.3895416300
> H      -15.7573099100       -6.8174448010       38.7830810500
> O       -2.3808989520        0.1153452024       18.4468593600
> H       -3.2393159870       -0.3091830909       18.1589393600
> H       -1.6425030230       -0.5569837093       18.3944606800
> O      -28.4003391300        6.0894317630       -1.4486190080
> H      -27.7669906600        5.5608987810       -2.0138909820
> H      -27.8819599200        6.6859359740       -0.8358588219
> O       -8.4825277330        2.4379849430        1.1462420230
> H       -8.4668722150        3.2846720220        0.6143823862
> H       -7.8941450120        2.5374660490        1.9486819510
> O       -7.9791069030       22.5837402300        7.5812802310
> H       -8.5917100910       23.2459392500        8.0128068920
> H       -8.4174690250       21.6850795700        7.5655260090
> O      -11.4151296600       24.6013507800        2.1481900220
> H      -12.3169202800       24.5985393500        1.7160240410
> H      -11.3102598200       25.4318199200        2.6952850820
> O      -14.6217098200       -6.7899990080        9.1537561420
> H      -14.5785903900       -7.5583429340        9.7923393250
> H      -14.1208696400       -7.0212612150        8.3196821210
> O        5.5544199940        7.1853609090       19.7719497700
> H        5.2968921660        7.2581019400       20.7354793500
> H        6.3956861500        6.6508059500       19.6911907200
> O      -18.0865497600       -3.1535940170       26.1066608400
> H      -18.8487491600       -3.6881790160       25.7416000400
> H      -18.1067199700       -3.1837370400       27.1060104400
> O      -12.0910701800       -4.7723379140       -8.7912054060
> H      -11.2239799500       -4.4648718830       -9.1831569670
> H      -12.8047399500       -4.7356138230       -9.4907226560
> O      -16.3125705700      -13.2928104400        4.5583491330
> H      -15.8907098800      -13.5175199500        3.6799740790
> H      -15.7545299500      -13.6635904300        5.3007159230
> O      -11.4501600300       -7.4885368350       15.3902502100
> H      -11.3601102800       -8.3982286450       15.7956600200
> H      -11.4539403900       -6.7995028500       16.1149692500
> O       11.9410495800        0.1922789961       14.5270700500
> H       12.7645702400       -0.3642868102       14.4173202500
> H       11.9569702100        0.9446356893       13.8685102500
> O       -3.6684029100       16.7901802100        2.0762350560
> H       -3.2804489140       16.2372608200        2.8136470320
> H       -2.9292280670       17.1690998100        1.5194250350
> O       29.5277500200      -21.9809207900       -7.5644550320
> H       30.3347301500      -21.4986305200       -7.9053068160
> H       29.1555099500      -21.4917793300       -6.7756700520
> O       -1.4532439710      -13.2284803400       10.3585300400
> H       -1.8120050430      -12.6571598100       11.0966997100
> H       -0.4536877871      -13.2020797700       10.3723201800
> O      -14.9467802000        9.2016420360       16.4109802200
> H      -14.9159202600       10.0869503000       16.8749599500
> H      -14.5450000800        8.5016641620       17.0014095300
> O      -14.9464702600        9.0852260590       -4.0464811330
> H      -14.3012104000        9.5353212360       -4.6637768750
> H      -15.8667202000        9.1308660510       -4.4351339340
> O       -1.1481479410       26.4193706500       10.1770000500
> H       -0.6466317773       26.9077301000       10.8911304500
> H       -1.6035519840       25.6228694900       10.5747203800
> O       -2.5386381150       -9.6538181300      -10.7397098500
> H       -2.6028220650       -8.7109384540      -10.4128198600
> H       -3.0019409660      -10.2622699700      -10.0953998600
> O       -9.0884504320        0.1669081002       13.6496400800
> H       -9.6780939100       -0.6054204702       13.8859195700
> H       -8.8270587920        0.1042784974       12.6864404700
> O        3.4516348840       -1.4271219970       -4.6048631670
> H        4.3065929410       -1.5066950320       -5.1174201970
> H        2.8146770000       -2.1364080910       -4.9068551060
> O       -7.7528271680       13.1986999500       10.7882499700
> H       -7.5140390400       12.2313699700       10.7030601500
> H       -7.6505951880       13.6467599900        9.9001140590
> O       -4.8039150240       16.2838401800       16.3819007900
> H       -5.7373461720       16.1821899400       16.0378494300
> H       -4.3719530110       15.3841295200       16.4446601900
> O       -9.1796884540        8.7941522600       17.5132293700
> H       -8.4336118700        8.1358871460       17.4129390700
> H      -10.0325098000        8.3830280300       17.1912403100
> O      -20.2622203800       14.5204896900       -1.3333619830
> H      -19.9778003700       13.9643001600       -2.1142320630
> H      -20.5754909500       13.9231395700       -0.5951020718
> O      -17.2038993800       13.4579896900        0.5145897865
> H      -16.4969997400       13.8067998900        1.1299109460
> H      -16.8227100400       12.7259998300       -0.0501167290
> O       -9.2041110990        3.4012260440        4.5737209320
> H       -8.2409877780        3.2065489290        4.3879981040
> H       -9.4897832870        4.2021880150        4.0475540160
> O      -11.4420404400       10.5974502600       11.5977001200
> H      -12.0488901100       11.3739700300       11.4281501800
> H      -10.5050897600       10.8469896300       11.3530702600
> O        3.8189671040       28.2385597200      -10.3685302700
> H        2.9567639830       28.7310009000      -10.4873104100
> H        3.9056351180       27.9428501100       -9.4171895980
> O      -10.5532598500       16.9135398900        8.6533594130
> H      -10.8326396900       15.9549999200        8.7095060350
> H      -11.1205596900       17.4626007100        9.2671136860
> O        5.3052611350      -12.0133199700      -28.3824691800
> H        6.1666488650      -12.4799299200      -28.5831699400
> H        4.6328940390      -12.2365903900      -29.0882091500
> O       -6.6465048790        4.2538928990       -5.7062120440
> H       -6.2544388770        4.2503700260       -4.7862811090
> H       -7.3450441360        3.5415000920       -5.7735881810
> O        1.9181510210        6.8286409380       17.4026298500
> H        2.3927960400        7.6846971510       17.1979808800
> H        0.9617180228        6.9019899370       17.1200408900
> O        0.5544198155       -2.1849899290        9.1601314540
> H        0.7050610185       -2.3611209390       10.1329002400
> H        0.6871938109       -1.2116440530        8.9731302260
> O       -0.2248571962       29.7561092400        7.2653231620
> H        0.0240363330       30.7220897700        7.1950211520
> H       -0.0718370974       29.3075199100        6.3847861290
> O       -0.0795849115        2.6297910210        4.9301238060
> H       -0.6935185194        2.5711479190        4.1429481510
> H        0.1549282968        1.7081710100        5.2393498420
> O       -3.9261219500       20.0004692100       -0.3769890964
> H       -4.4659471510       20.6440105400        0.1656426042
> H       -3.3242099290       19.4780998200        0.2270163000
> O      -18.1797294600       30.8816204100       -1.5052000280
> H      -17.2838993100       31.3227195700       -1.4511810540
> H      -18.8591594700       31.5443306000       -1.8201340440
> O      -15.7731399500       -0.4466825128       -1.1988279820
> H      -16.6934509300       -0.8127840161       -1.3367149830
> H      -15.2488298400       -0.5351976156       -2.0457389350
> O      -21.2532997100       15.1426696800       10.2663002000
> H      -21.0888996100       15.5683403000       11.1561298400
> H      -22.2311096200       15.1710500700       10.0587596900
> O       -7.2559218410       -2.4577119350       22.7724609400
> H       -7.9458131790       -3.1624970440       22.9377708400
> H       -7.6927409170       -1.5581729410       22.7681007400
> O        7.2021808620       12.8671798700       10.8255300500
> H        6.3466949460       12.8942203500       10.3084096900
> H        7.5953879360       13.7856597900       10.8676796000
> O       -9.4093742370        2.9978051190      -36.2314109800
> H       -9.0692205430        2.0582940580      -36.1912307700
> H       -9.3301191330        3.4199340340      -35.3283500700
> O      -23.8146400500       14.1062402700        5.7440738680
> H      -24.0730094900       14.6292495700        6.5562930110
> H      -24.2834606200       13.2229900400        5.7532758710
> O       -1.1194670200       -5.1333370210       -2.1587300300
> H       -0.1557867974       -4.9918208120       -1.9322470430
> H       -1.6267360450       -5.3635869030       -1.3282710310
> O       -9.7295961380       22.0654296900       10.5186595900
> H       -9.3395700450       21.3892593400       11.1436996500
> H       -9.0823402400       22.8176403000       10.3951997800
> O      -15.1903200100        3.8182890420       14.7011604300
> H      -14.4777698500        4.1850271220       14.1030101800
> H      -16.0562496200        3.7786030770       14.2025699600
> O       -8.5282840730       10.1564798400      -13.2392997700
> H       -8.7391061780        9.4655780790      -13.9308204700
> H       -8.4042434690        9.7127723690      -12.3517599100
> O        5.7181310650       -6.1248869900       18.6257495900
> H        5.0614748000       -6.5741629600       18.0199794800
> H        6.1359620090       -6.8053259850       19.2277603100
> O       -3.8442950250       18.6424808500        7.7910528180
> H       -4.5038518910       18.0433597600        8.2449579240
> H       -4.3112030030       19.4629592900        7.4611930850
> O      -14.2222795500       -4.0537791250        4.4451661110
> H      -14.9813995400       -4.7038931850        4.4121651650
> H      -13.4002199200       -4.4818701740        4.0697240830
> O       -7.5041160580      -13.5608301200       -6.6052827840
> H       -8.2321109770      -14.2416296000       -6.5244288440
> H       -7.0479660030      -13.6639404300       -7.4891920090
> O       -5.0550718310      -17.8088398000        1.1956570150
> H       -4.6597070690      -17.5809402500        2.0854580400
> H       -4.3312640190      -18.1172409100        0.5784093142
> O      -15.6592702900      -18.6582908600        6.9517450330
> H      -16.5222892800      -18.1676197100        6.8315792080
> H      -14.9663801200      -18.2673091900        6.3459081650
> O        1.5865789650       -9.2064018250        3.5431001190
> H        2.5227119920       -8.9308118820        3.3246870040
> H        1.5922570230       -9.7939853670        4.3522439000
> O       -3.4394600390      -11.4944200500       24.2575702700
> H       -4.3276758190      -11.1320800800       23.9751091000
> H       -3.5255150790      -11.9249696700       25.1560306500
> O       -7.1681318280      -16.3638305700        8.5651254650
> H       -6.5157670970      -17.1066207900        8.4145088200
> H       -7.8572969440      -16.6548805200        9.2287073140
> O        0.8700311780        7.2092909810        7.0342221260
> H        1.6423039440        6.9562602040        6.4514951710
> H        1.1504119630        7.9346799850        7.6628680230
> O       -8.8281850810        4.8697757720        9.6193962100
> H       -7.8641471860        4.7018880840        9.8254137040
> H       -9.2907924650        5.2057180400       10.4398498500
> O      -17.8216590900      -16.5279407500       16.0188102700
> H      -16.8716793100      -16.2887191800       16.2195797000
> H      -17.8640594500      -17.0262699100       15.1528701800
> O      -10.8760004000      -11.5563097000        2.2368578910
> H      -10.2805299800      -11.2530403100        1.4929239750
> H      -10.7205200200      -12.5282897900        2.4131491180
> O      -10.1170196500      -14.9465599100        6.2032289510
> H      -11.0316095400      -15.0611696200        5.8154129980
> H      -10.0303497300      -14.0270500200        6.5866389270
> O       13.8840198500      -17.7388591800      -11.4255695300
> H       14.0115404100      -17.6820793200      -10.4353599500
> H       13.4423599200      -16.9036502800      -11.7532300900
> O       -9.0354042050        7.8473839760       10.3607702300
> H       -9.9624061580        7.9665489200       10.0051498400
> H       -9.0653228760        7.2866449360       11.1882295600
> O       -9.1757678990        8.3455963130        3.1685819630
> H       -8.4348077770        8.7530908580        2.6347970960
> H       -8.8790378570        8.2296829220        4.1164832120
> O        5.8801898960      -24.6444606800        4.5842361450
> H        5.3958559040      -25.0920505500        5.3359589580
> H        6.6955838200      -24.1867504100        4.9386811260
> O       -1.9725290540        8.2057218550       -3.0528719430
> H       -1.9182980060        7.9592080120       -4.0204930310
> H       -2.9262380600        8.3764963150       -2.8053309920
> O       -1.1285630460        2.1845080850      -10.6842699100
> H       -1.9272149800        2.0777070520      -11.2765102400
> H       -0.9221426249        1.3115249870      -10.2423496200
> O      -23.6602306400      -24.6468906400      -19.4097099300
> H      -22.8133297000      -24.1217498800      -19.4933300000
> H      -23.8032093000      -24.8986492200      -18.4525394400
> O      -17.5270099600      -16.0724296600        0.0976934880
> H      -18.4571209000      -15.7936601600       -0.1414542943
> H      -17.5600490600      -16.7414703400        0.8401911855
> O       -2.0851640700       15.0559301400        7.4404778480
> H       -2.0298631190       15.6784496300        6.6598258020
> H       -2.2242109780       14.1215295800        7.1125168800
> O       -7.8666110040       -5.6659898760        9.1669692990
> H       -7.1695280080       -6.3733630180        9.0499267580
> H       -8.5836477280       -5.7877969740        8.4806604390
> O        6.6440057750      -21.2722091700       -3.5834360120
> H        6.6073269840      -22.2714290600       -3.5686149600
> H        6.5621399880      -20.9217605600       -2.6504390240
> O       13.6542596800      -21.9861602800       -2.6183159350
> H       13.6585302400      -21.0019207000       -2.7950830460
> H       13.9235801700      -22.1557598100       -1.6703170540
> O       12.4520301800      -18.9220409400       35.7312088000
> H       12.8399601000      -18.0118503600       35.5860710100
> H       12.0468196900      -19.2515602100       34.8784408600
> O       -2.2976469990      -18.1440391500        8.5728645320
> H       -1.7380889650      -18.9583301500        8.7272367480
> H       -1.9723550080      -17.4004097000        9.1569767000
> O      -16.7045192700       10.6485099800      -15.6783304200
> H      -16.9085102100       11.5052299500      -15.2046098700
> H      -16.9849300400        9.8769226070      -15.1073398600
> O       20.4205799100       -5.0254569050       -4.9492912290
> H       20.5579204600       -5.8123607640       -5.5508880620
> H       21.1637496900       -4.3698649410       -5.0830588340
> O      -11.6516895300        8.3909378050        9.5621166230
> H      -11.7021799100        9.3021841050        9.9708728790
> H      -12.1150503200        8.3969535830        8.6759681700
> O       -1.3410379890      -14.2266502400        3.7427859310
> H       -0.7659856081      -14.5286998700        2.9824709890
> H       -2.2803421020      -14.5355596500        3.5935080050
> O       -4.4460339550        7.7075419430        3.8227770330
> H       -3.7069869040        7.5421371460        4.4758090970
> H       -5.3158130650        7.7693867680        4.3123278620
> O       -8.6500759120      -29.9696292900       11.7331399900
> H       -9.2449588780      -30.6951198600       12.0792303100
> H       -8.1654014590      -30.2949199700       10.9211797700
> O      -16.4578208900       -8.4988241200       22.6464004500
> H      -15.5915298500       -8.0613565440       22.8875694300
> H      -17.1998806000       -8.0798120500       23.1696300500
> O        0.3318994045        2.5486509800       12.0438003500
> H        1.2165559530        2.0825231080       12.0542097100
> H       -0.1053998992        2.4538149830       12.9380998600
> O       20.1590900400        4.5010881420        2.2067999840
> H       20.7408294700        4.0854020120        1.5076659920
> H       19.9115905800        5.4284701350        1.9262570140
> O        2.6065270900        6.8923659320       -2.9442780020
> H        2.4761760230        5.9024620060       -2.9999480250
> H        2.1230950360        7.3352332120       -3.6993689540
> O      -11.7662200900       -8.9739475250       22.3286209100
> H      -11.7332096100       -8.0124988560       22.6016101800
> H      -12.0674295400       -9.0402212140       21.3773708300
> O        3.0290439130       -5.9944100380       12.4483099000
> H        3.5873229500       -6.8173189160       12.3427496000
> H        2.0607450010       -6.2423467640       12.4179296500
> O       -9.4665517810        1.9827510120        6.8647241590
> H       -9.6051435470        2.5542140010        6.0558829310
> H       -9.8917856220        2.4188420770        7.6578202250
> O      -17.7355594600      -11.0089597700       15.4733896300
> H      -17.8525905600      -12.0008697500       15.5225400900
> H      -17.6589298200      -10.6361103100       16.3981094400
> O       -3.0983068940      -18.2443504300       11.9612503100
> H       -3.8787450790      -18.8575401300       11.8391599700
> H       -2.3144400120      -18.5965805100       11.4498901400
> O       -5.2873969080       -9.9227027890       -4.4297180180
> H       -5.3376889230       -9.9661464690       -3.4319291110
> H       -5.6241922380       -9.0344552990       -4.7421040530
> O      -12.0059299500       -3.0701360700       18.4063091300
> H      -12.0933704400       -3.8047699930       17.7335090600
> H      -11.0614099500       -3.0270259380       18.7319297800
> O       -7.6046080590        0.0878872424        0.1016326025
> H       -6.6866807940        0.0021529302        0.4890072048
> H       -7.9840059280        0.9823899269        0.3381100893
> O       -5.1799368860      -28.6134700800       13.3579301800
> H       -4.3882517810      -28.1182498900       13.7156896600
> H       -4.8687829970      -29.4139595000       12.8456897700
> O      -17.4173202500       -7.1520900730       -4.4010109900
> H      -17.0863494900       -7.8107190130       -3.7252399920
> H      -16.6415500600       -6.6551852230       -4.7899379730
> O      -23.4368400600      -16.5287704500        9.1883316040
> H      -24.3743190800      -16.1897792800        9.1095476150
> H      -22.7967701000      -15.7698602700        9.0685100560
> O       -9.7906789780       21.1323890700       14.6171398200
> H       -8.8853940960       21.0908203100       15.0399103200
> H       -9.9720726010       20.2764606500       14.1329097700
> O        9.2895202640      -16.6257896400       -1.6727470160
> H        9.5844764710      -16.2166099500       -2.5362141130
> H        8.6457424160      -16.0120201100       -1.2157560590
> O       -7.4559078220       -8.6750154500       41.0115394600
> H       -7.5487871170       -9.6344728470       41.2776489300
> H       -7.8518958090       -8.0923986430       41.7212905900
> O        4.0738878250       -9.2520389560       -6.5391750340
> H        3.7838940620       -8.5548439030       -5.8835668560
> H        3.2966630460       -9.8381156920       -6.7681617740
> O       -4.2555952070      -11.6509599700        6.1291689870
> H       -4.3324050900      -11.7707099900        7.1189961430
> H       -4.7553601260      -12.3823299400        5.6651301380
> O        5.2833719250      -20.6982708000        8.9935846330
> H        5.6560630800      -21.6233501400        8.9207029340
> H        4.9871778490      -20.3861408200        8.0908966060
> O      -16.8476791400      -22.5359401700       -1.0479899640
> H      -16.1689491300      -23.2563400300       -0.9053251743
> H      -17.2852592500      -22.3129806500       -0.1768933982
> O       -0.2483122051       13.4936599700        2.2794389720
> H       -0.8330844045       13.5446100200        3.0890350340
> H        0.4166569114       14.2402200700        2.3010230060
> O      -32.9757003800       -3.9035758970        1.1874899860
> H      -33.3324585000       -2.9979319570        1.4166870120
> H      -31.9944496200       -3.8391358850        1.0058490040
> O      -19.3528099100      -10.5602197600        3.8254010680
> H      -19.9270305600      -11.0631103500        4.4714407920
> H      -19.3917408000      -11.0034103400        2.9298219680
> O       -7.3917398450       -9.1227006910       24.3713302600
> H       -7.6824760440       -8.2456579210       23.9888801600
> H       -6.9479408260       -8.9705629350       25.2544498400
> O        7.5740809440      -16.4692897800      -14.2126102400
> H        7.2895369530      -16.5080604600      -13.2547302200
> H        7.5809822080      -17.3928794900      -14.5959396400
> O      -14.8873596200      -13.2918901400       17.9399204300
> H      -14.5953903200      -12.3622798900       17.7149906200
> H      -15.8622398400      -13.2903995500       18.1626300800
> O       -6.5935940740        2.8130729200      -21.7168502800
> H       -6.1727190020        2.3397920130      -20.9429893500
> H       -5.9416627880        3.4656178950      -22.1030807500
> O      -12.4165897400        2.2186219690       12.7001199700
> H      -12.9323301300        3.0637669560       12.8406200400
> H      -11.4454603200        2.3890750410       12.8670301400
> O       -8.1421375270       13.6753702200       -4.7557959560
> H       -8.1646442410       12.8412399300       -5.3069071770
> H       -7.2204780580       14.0628900500       -4.7750959400
> 
>    &END COORD
> 
>    &KIND H
>      BASIS_SET DZVP-GTH
>      POTENTIAL GTH-BLYP-q1
>    &END KIND
> 
>    &KIND C
>      BASIS_SET DZVP-GTH
>      POTENTIAL GTH-BLYP-q4
>    &END KIND
> 
>    &KIND N
>      BASIS_SET DZVP-GTH
>      POTENTIAL GTH-BLYP-q5
>    &END KIND
> 
>    &KIND O
>      BASIS_SET DZVP-GTH
>      POTENTIAL GTH-BLYP-q6
>    &END KIND
> 
>  &END SUBSYS
> &END FORCE_EVAL
> &GLOBAL
>  PRINT_LEVEL MEDIUM
> 
>  PROJECT wateroxetane
>  RUN_TYPE MD
> &END GLOBAL
> 
> &MOTION
> 
>  &MD
>   COMVEL_TOL 0.000005
>   ENSEMBLE NVT
>   STEPS 100
>   TIMESTEP 0.5
>   TEMPERATURE 300.0
> !   TEMP_TOL 50
> !   &PRINT
> !    &ENERGY
> !	EACH 5
> !    &END ENERGY
> !    &RESTART
> !  	EACH 100
> !    &END RESTART
> !   &END PRINT
> 
>    &THERMOSTAT
>      TYPE CSVR
>      &CSVR
>        TIMECON 50.
>      &END CSVR
>    &END THERMOSTAT
>  &END MD
> 
> &END MOTION
> 
> 
> Here is the error that I get:
> 
> " FORCEFIELD| WARNING: A non Critical ForceField parameter is missing!
> CP2K GOES!
> FORCEFIELD| Non critical parameters are:Urey-
> Bradley,Torsions,Impropers and 1-4
> FORCEFIELD| All missing parameters will not contribute to the
> potential energy!
> 
> FORCEFIELD| Missing Charge
> (   N)
> FORCEFIELD| Missing Charge
> (   C)
> 
> 
> *
> *** ERROR in release_FF_missing_par  ***
> *
> 
> 
> *** Missing critical ForceField parameters! Abort..  ***
> 
> 
> ===== Routine Calling Stack =====
> 
>            6 force_field_pack
>            5 force_field_control
>            4 fist_init
>            3 fist_create_force_env
>            2 qmmm_create_force_env
>            1 CP2K"
> 
> Ali
> 
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